Starting phenix.real_space_refine on Sat Jan 25 06:37:44 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8v3t_42953/01_2025/8v3t_42953.cif Found real_map, /net/cci-nas-00/data/ceres_data/8v3t_42953/01_2025/8v3t_42953.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8v3t_42953/01_2025/8v3t_42953.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8v3t_42953/01_2025/8v3t_42953.map" model { file = "/net/cci-nas-00/data/ceres_data/8v3t_42953/01_2025/8v3t_42953.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8v3t_42953/01_2025/8v3t_42953.cif" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.011 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 300 5.16 5 C 48810 2.51 5 N 12366 2.21 5 O 14886 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 94 residue(s): 0.18s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 76362 Number of models: 1 Model: "" Number of chains: 42 Chain: "D" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "A" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "C" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "a" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "B" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "E" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "b" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "V" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "M" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "S" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "k" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "P" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "Y" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "n" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "W" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "N" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "T" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "l" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "Q" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "Z" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "o" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "I" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "F" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "H" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "K" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "G" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "J" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "L" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "X" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "O" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "U" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "m" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "R" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "c" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "p" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Chain: "g" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "d" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2738 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 6, 'TRANS': 345} Chain: "f" Number of atoms: 2743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2743 Classifications: {'peptide': 353} Link IDs: {'PTRANS': 6, 'TRANS': 346} Chain: "i" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "e" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1111 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "h" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1081 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 3, 'TRANS': 132} Chain: "j" Number of atoms: 1205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1205 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 3, 'TRANS': 143} Time building chain proxies: 32.91, per 1000 atoms: 0.43 Number of scatterers: 76362 At special positions: 0 Unit cell: (203.5, 203.5, 212.3, 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 300 16.00 O 14886 8.00 N 12366 7.00 C 48810 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: 13.67 Conformation dependent library (CDL) restraints added in 7.2 seconds 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18288 Finding SS restraints... Secondary structure from input PDB file: 246 helices and 91 sheets defined 31.5% alpha, 20.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.38 Creating SS restraints... Processing helix chain 'D' and resid 54 through 66 removed outlier: 3.508A pdb=" N MET D 66 " --> pdb=" O ASN D 62 " (cutoff:3.500A) Processing helix chain 'D' and resid 86 through 96 removed outlier: 3.563A pdb=" N PHE D 92 " --> pdb=" O THR D 88 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N THR D 95 " --> pdb=" O ASP D 91 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LYS D 96 " --> pdb=" O PHE D 92 " (cutoff:3.500A) Processing helix chain 'D' and resid 107 through 124 Processing helix chain 'D' and resid 163 through 174 Processing helix chain 'D' and resid 195 through 206 Processing helix chain 'D' and resid 234 through 238 removed outlier: 3.581A pdb=" N PHE D 237 " --> pdb=" O GLY D 234 " (cutoff:3.500A) Processing helix chain 'D' and resid 239 through 261 Processing helix chain 'D' and resid 268 through 289 Processing helix chain 'D' and resid 301 through 312 Processing helix chain 'D' and resid 320 through 326 Processing helix chain 'A' and resid 54 through 65 removed outlier: 3.876A pdb=" N TYR A 60 " --> pdb=" O GLU A 56 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ILE A 61 " --> pdb=" O ASN A 57 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASN A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 96 removed outlier: 3.953A pdb=" N ALA A 89 " --> pdb=" O ASP A 85 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N PHE A 92 " --> pdb=" O THR A 88 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N THR A 95 " --> pdb=" O ASP A 91 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS A 96 " --> pdb=" O PHE A 92 " (cutoff:3.500A) Processing helix chain 'A' and resid 107 through 125 Processing helix chain 'A' and resid 163 through 174 removed outlier: 3.583A pdb=" N THR A 174 " --> pdb=" O LEU A 170 " (cutoff:3.500A) Processing helix chain 'A' and resid 195 through 206 Processing helix chain 'A' and resid 234 through 238 removed outlier: 3.549A pdb=" N PHE A 237 " --> pdb=" O GLY A 234 " (cutoff:3.500A) Processing helix chain 'A' and resid 239 through 261 removed outlier: 3.527A pdb=" N VAL A 243 " --> pdb=" O LYS A 239 " (cutoff:3.500A) Processing helix chain 'A' and resid 268 through 289 removed outlier: 3.605A pdb=" N SER A 289 " --> pdb=" O GLU A 285 " (cutoff:3.500A) Processing helix chain 'A' and resid 301 through 313 Processing helix chain 'A' and resid 320 through 326 Processing helix chain 'C' and resid 54 through 66 removed outlier: 3.806A pdb=" N TYR C 60 " --> pdb=" O GLU C 56 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE C 61 " --> pdb=" O ASN C 57 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N MET C 66 " --> pdb=" O ASN C 62 " (cutoff:3.500A) Processing helix chain 'C' and resid 85 through 96 removed outlier: 3.599A pdb=" N ALA C 89 " --> pdb=" O ASP C 85 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N PHE C 92 " --> pdb=" O THR C 88 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU C 93 " --> pdb=" O ALA C 89 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N THR C 95 " --> pdb=" O ASP C 91 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LYS C 96 " --> pdb=" O PHE C 92 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 124 Processing helix chain 'C' and resid 163 through 174 removed outlier: 3.596A pdb=" N VAL C 167 " --> pdb=" O PHE C 163 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N THR C 174 " --> pdb=" O LEU C 170 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 206 Processing helix chain 'C' and resid 234 through 238 removed outlier: 3.515A pdb=" N PHE C 237 " --> pdb=" O GLY C 234 " (cutoff:3.500A) Processing helix chain 'C' and resid 239 through 262 removed outlier: 3.703A pdb=" N VAL C 243 " --> pdb=" O LYS C 239 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS C 255 " --> pdb=" O SER C 251 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N VAL C 256 " --> pdb=" O ASP C 252 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP C 260 " --> pdb=" O VAL C 256 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE C 262 " --> pdb=" O ILE C 258 " (cutoff:3.500A) Processing helix chain 'C' and resid 268 through 289 Processing helix chain 'C' and resid 301 through 312 Processing helix chain 'C' and resid 320 through 326 Processing helix chain 'a' and resid 5 through 9 removed outlier: 3.559A pdb=" N VAL a 9 " --> pdb=" O ALA a 6 " (cutoff:3.500A) Processing helix chain 'a' and resid 11 through 13 No H-bonds generated for 'chain 'a' and resid 11 through 13' Processing helix chain 'a' and resid 69 through 82 removed outlier: 5.822A pdb=" N GLU a 77 " --> pdb=" O LYS a 73 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N LYS a 78 " --> pdb=" O LEU a 74 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS a 80 " --> pdb=" O GLY a 76 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG a 81 " --> pdb=" O GLU a 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 9 Processing helix chain 'B' and resid 11 through 13 No H-bonds generated for 'chain 'B' and resid 11 through 13' Processing helix chain 'B' and resid 69 through 82 removed outlier: 5.982A pdb=" N GLU B 77 " --> pdb=" O LYS B 73 " (cutoff:3.500A) removed outlier: 5.826A pdb=" N LYS B 78 " --> pdb=" O LEU B 74 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS B 80 " --> pdb=" O GLY B 76 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) Processing helix chain 'E' and resid 11 through 13 No H-bonds generated for 'chain 'E' and resid 11 through 13' Processing helix chain 'E' and resid 69 through 82 removed outlier: 5.910A pdb=" N GLU E 77 " --> pdb=" O LYS E 73 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N LYS E 78 " --> pdb=" O LEU E 74 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS E 80 " --> pdb=" O GLY E 76 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ARG E 81 " --> pdb=" O GLU E 77 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLY E 82 " --> pdb=" O LYS E 78 " (cutoff:3.500A) Processing helix chain 'b' and resid 3 through 19 Processing helix chain 'b' and resid 26 through 33 removed outlier: 3.789A pdb=" N VAL b 30 " --> pdb=" O ASP b 26 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN b 31 " --> pdb=" O ASP b 27 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY b 32 " --> pdb=" O GLU b 28 " (cutoff:3.500A) Processing helix chain 'b' and resid 72 through 87 removed outlier: 3.531A pdb=" N SER b 80 " --> pdb=" O MET b 76 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ASP b 81 " --> pdb=" O TYR b 77 " (cutoff:3.500A) Processing helix chain 'V' and resid 54 through 66 removed outlier: 3.558A pdb=" N MET V 66 " --> pdb=" O ASN V 62 " (cutoff:3.500A) Processing helix chain 'V' and resid 86 through 96 removed outlier: 3.565A pdb=" N PHE V 92 " --> pdb=" O THR V 88 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N THR V 95 " --> pdb=" O ASP V 91 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LYS V 96 " --> pdb=" O PHE V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 107 through 124 Processing helix chain 'V' and resid 163 through 174 Processing helix chain 'V' and resid 195 through 206 Processing helix chain 'V' and resid 234 through 238 removed outlier: 3.537A pdb=" N PHE V 237 " --> pdb=" O GLY V 234 " (cutoff:3.500A) Processing helix chain 'V' and resid 239 through 261 Processing helix chain 'V' and resid 268 through 289 Processing helix chain 'V' and resid 301 through 312 Processing helix chain 'V' and resid 320 through 326 Processing helix chain 'M' and resid 54 through 65 removed outlier: 3.870A pdb=" N TYR M 60 " --> pdb=" O GLU M 56 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ILE M 61 " --> pdb=" O ASN M 57 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ASN M 62 " --> pdb=" O LYS M 58 " (cutoff:3.500A) Processing helix chain 'M' and resid 85 through 96 removed outlier: 3.983A pdb=" N ALA M 89 " --> pdb=" O ASP M 85 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE M 92 " --> pdb=" O THR M 88 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N THR M 95 " --> pdb=" O ASP M 91 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS M 96 " --> pdb=" O PHE M 92 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 125 Processing helix chain 'M' and resid 163 through 174 removed outlier: 3.582A pdb=" N THR M 174 " --> pdb=" O LEU M 170 " (cutoff:3.500A) Processing helix chain 'M' and resid 195 through 206 Processing helix chain 'M' and resid 234 through 238 removed outlier: 3.580A pdb=" N PHE M 237 " --> pdb=" O GLY M 234 " (cutoff:3.500A) Processing helix chain 'M' and resid 239 through 261 removed outlier: 3.546A pdb=" N VAL M 243 " --> pdb=" O LYS M 239 " (cutoff:3.500A) Processing helix chain 'M' and resid 268 through 289 removed outlier: 3.594A pdb=" N SER M 289 " --> pdb=" O GLU M 285 " (cutoff:3.500A) Processing helix chain 'M' and resid 301 through 313 Processing helix chain 'M' and resid 320 through 326 Processing helix chain 'S' and resid 54 through 66 removed outlier: 3.801A pdb=" N TYR S 60 " --> pdb=" O GLU S 56 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE S 61 " --> pdb=" O ASN S 57 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N MET S 66 " --> pdb=" O ASN S 62 " (cutoff:3.500A) Processing helix chain 'S' and resid 85 through 96 removed outlier: 3.589A pdb=" N ALA S 89 " --> pdb=" O ASP S 85 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N PHE S 92 " --> pdb=" O THR S 88 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU S 93 " --> pdb=" O ALA S 89 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N THR S 95 " --> pdb=" O ASP S 91 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LYS S 96 " --> pdb=" O PHE S 92 " (cutoff:3.500A) Processing helix chain 'S' and resid 107 through 124 Processing helix chain 'S' and resid 163 through 174 removed outlier: 3.586A pdb=" N VAL S 167 " --> pdb=" O PHE S 163 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N THR S 174 " --> pdb=" O LEU S 170 " (cutoff:3.500A) Processing helix chain 'S' and resid 195 through 206 Processing helix chain 'S' and resid 234 through 238 removed outlier: 3.550A pdb=" N PHE S 237 " --> pdb=" O GLY S 234 " (cutoff:3.500A) Processing helix chain 'S' and resid 239 through 262 removed outlier: 3.701A pdb=" N VAL S 243 " --> pdb=" O LYS S 239 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS S 255 " --> pdb=" O SER S 251 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N VAL S 256 " --> pdb=" O ASP S 252 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP S 260 " --> pdb=" O VAL S 256 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE S 262 " --> pdb=" O ILE S 258 " (cutoff:3.500A) Processing helix chain 'S' and resid 268 through 289 Processing helix chain 'S' and resid 301 through 312 Processing helix chain 'S' and resid 320 through 326 Processing helix chain 'k' and resid 5 through 9 Processing helix chain 'k' and resid 11 through 13 No H-bonds generated for 'chain 'k' and resid 11 through 13' Processing helix chain 'k' and resid 69 through 82 removed outlier: 5.848A pdb=" N GLU k 77 " --> pdb=" O LYS k 73 " (cutoff:3.500A) removed outlier: 5.709A pdb=" N LYS k 78 " --> pdb=" O LEU k 74 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS k 80 " --> pdb=" O GLY k 76 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG k 81 " --> pdb=" O GLU k 77 " (cutoff:3.500A) Processing helix chain 'P' and resid 5 through 9 Processing helix chain 'P' and resid 11 through 13 No H-bonds generated for 'chain 'P' and resid 11 through 13' Processing helix chain 'P' and resid 69 through 82 removed outlier: 5.975A pdb=" N GLU P 77 " --> pdb=" O LYS P 73 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N LYS P 78 " --> pdb=" O LEU P 74 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS P 80 " --> pdb=" O GLY P 76 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARG P 81 " --> pdb=" O GLU P 77 " (cutoff:3.500A) Processing helix chain 'Y' and resid 11 through 13 No H-bonds generated for 'chain 'Y' and resid 11 through 13' Processing helix chain 'Y' and resid 69 through 82 removed outlier: 5.920A pdb=" N GLU Y 77 " --> pdb=" O LYS Y 73 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N LYS Y 78 " --> pdb=" O LEU Y 74 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LYS Y 80 " --> pdb=" O GLY Y 76 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ARG Y 81 " --> pdb=" O GLU Y 77 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLY Y 82 " --> pdb=" O LYS Y 78 " (cutoff:3.500A) Processing helix chain 'n' and resid 3 through 19 Processing helix chain 'n' and resid 26 through 33 removed outlier: 3.783A pdb=" N VAL n 30 " --> pdb=" O ASP n 26 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN n 31 " --> pdb=" O ASP n 27 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLY n 32 " --> pdb=" O GLU n 28 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 87 removed outlier: 3.571A pdb=" N SER n 80 " --> pdb=" O MET n 76 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ASP n 81 " --> pdb=" O TYR n 77 " (cutoff:3.500A) Processing helix chain 'W' and resid 54 through 66 removed outlier: 3.525A pdb=" N MET W 66 " --> pdb=" O ASN W 62 " (cutoff:3.500A) Processing helix chain 'W' and resid 86 through 96 removed outlier: 3.571A pdb=" N PHE W 92 " --> pdb=" O THR W 88 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N THR W 95 " --> pdb=" O ASP W 91 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N LYS W 96 " --> pdb=" O PHE W 92 " (cutoff:3.500A) Processing helix chain 'W' and resid 107 through 124 Processing helix chain 'W' and resid 163 through 174 Processing helix chain 'W' and resid 195 through 206 Processing helix chain 'W' and resid 234 through 238 removed outlier: 3.535A pdb=" N PHE W 237 " --> pdb=" O GLY W 234 " (cutoff:3.500A) Processing helix chain 'W' and resid 239 through 261 Processing helix chain 'W' and resid 268 through 289 Processing helix chain 'W' and resid 301 through 312 Processing helix chain 'W' and resid 320 through 326 Processing helix chain 'N' and resid 54 through 65 removed outlier: 3.822A pdb=" N TYR N 60 " --> pdb=" O GLU N 56 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ILE N 61 " --> pdb=" O ASN N 57 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ASN N 62 " --> pdb=" O LYS N 58 " (cutoff:3.500A) Processing helix chain 'N' and resid 85 through 96 removed outlier: 3.938A pdb=" N ALA N 89 " --> pdb=" O ASP N 85 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N PHE N 92 " --> pdb=" O THR N 88 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N THR N 95 " --> pdb=" O ASP N 91 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS N 96 " --> pdb=" O PHE N 92 " (cutoff:3.500A) Processing helix chain 'N' and resid 107 through 125 Processing helix chain 'N' and resid 163 through 174 removed outlier: 3.582A pdb=" N THR N 174 " --> pdb=" O LEU N 170 " (cutoff:3.500A) Processing helix chain 'N' and resid 195 through 206 Processing helix chain 'N' and resid 234 through 238 removed outlier: 3.632A pdb=" N PHE N 237 " --> pdb=" O GLY N 234 " (cutoff:3.500A) Processing helix chain 'N' and resid 239 through 261 removed outlier: 3.543A pdb=" N VAL N 243 " --> pdb=" O LYS N 239 " (cutoff:3.500A) Processing helix chain 'N' and resid 268 through 289 removed outlier: 3.615A pdb=" N SER N 289 " --> pdb=" O GLU N 285 " (cutoff:3.500A) Processing helix chain 'N' and resid 301 through 313 Processing helix chain 'N' and resid 320 through 326 Processing helix chain 'T' and resid 54 through 66 removed outlier: 3.789A pdb=" N TYR T 60 " --> pdb=" O GLU T 56 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILE T 61 " --> pdb=" O ASN T 57 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N MET T 66 " --> pdb=" O ASN T 62 " (cutoff:3.500A) Processing helix chain 'T' and resid 85 through 96 removed outlier: 3.587A pdb=" N ALA T 89 " --> pdb=" O ASP T 85 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N PHE T 92 " --> pdb=" O THR T 88 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU T 93 " --> pdb=" O ALA T 89 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N THR T 95 " --> pdb=" O ASP T 91 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N LYS T 96 " --> pdb=" O PHE T 92 " (cutoff:3.500A) Processing helix chain 'T' and resid 107 through 124 Processing helix chain 'T' and resid 163 through 174 removed outlier: 3.585A pdb=" N VAL T 167 " --> pdb=" O PHE T 163 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N THR T 174 " --> pdb=" O LEU T 170 " (cutoff:3.500A) Processing helix chain 'T' and resid 195 through 206 Processing helix chain 'T' and resid 234 through 238 removed outlier: 3.552A pdb=" N PHE T 237 " --> pdb=" O GLY T 234 " (cutoff:3.500A) Processing helix chain 'T' and resid 239 through 262 removed outlier: 3.693A pdb=" N VAL T 243 " --> pdb=" O LYS T 239 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS T 255 " --> pdb=" O SER T 251 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N VAL T 256 " --> pdb=" O ASP T 252 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ASP T 260 " --> pdb=" O VAL T 256 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE T 262 " --> pdb=" O ILE T 258 " (cutoff:3.500A) Processing helix chain 'T' and resid 268 through 289 Processing helix chain 'T' and resid 301 through 312 Processing helix chain 'T' and resid 320 through 326 Processing helix chain 'l' and resid 5 through 9 removed outlier: 3.539A pdb=" N VAL l 9 " --> pdb=" O ALA l 6 " (cutoff:3.500A) Processing helix chain 'l' and resid 11 through 13 No H-bonds generated for 'chain 'l' and resid 11 through 13' Processing helix chain 'l' and resid 69 through 82 removed outlier: 5.815A pdb=" N GLU l 77 " --> pdb=" O LYS l 73 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N LYS l 78 " --> pdb=" O LEU l 74 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LYS l 80 " --> pdb=" O GLY l 76 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG l 81 " --> pdb=" O GLU l 77 " (cutoff:3.500A) Processing helix chain 'Q' and resid 5 through 9 Processing helix chain 'Q' and resid 11 through 13 No H-bonds generated for 'chain 'Q' and resid 11 through 13' Processing helix chain 'Q' and resid 69 through 82 removed outlier: 6.026A pdb=" N GLU Q 77 " --> pdb=" O LYS Q 73 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N LYS Q 78 " --> pdb=" O LEU Q 74 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS Q 80 " --> pdb=" O GLY Q 76 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG Q 81 " --> pdb=" O GLU Q 77 " (cutoff:3.500A) Processing helix chain 'Z' and resid 11 through 13 No H-bonds generated for 'chain 'Z' and resid 11 through 13' Processing helix chain 'Z' and resid 69 through 82 removed outlier: 5.943A pdb=" N GLU Z 77 " --> pdb=" O LYS Z 73 " (cutoff:3.500A) removed outlier: 5.828A pdb=" N LYS Z 78 " --> pdb=" O LEU Z 74 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LYS Z 80 " --> pdb=" O GLY Z 76 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG Z 81 " --> pdb=" O GLU Z 77 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLY Z 82 " --> pdb=" O LYS Z 78 " (cutoff:3.500A) Processing helix chain 'o' and resid 3 through 19 Processing helix chain 'o' and resid 26 through 33 removed outlier: 3.795A pdb=" N VAL o 30 " --> pdb=" O ASP o 26 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN o 31 " --> pdb=" O ASP o 27 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY o 32 " --> pdb=" O GLU o 28 " (cutoff:3.500A) Processing helix chain 'o' and resid 72 through 87 removed outlier: 3.558A pdb=" N SER o 80 " --> pdb=" O MET o 76 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASP o 81 " --> pdb=" O TYR o 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 54 through 66 removed outlier: 3.506A pdb=" N MET I 66 " --> pdb=" O ASN I 62 " (cutoff:3.500A) Processing helix chain 'I' and resid 86 through 96 removed outlier: 3.564A pdb=" N PHE I 92 " --> pdb=" O THR I 88 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N THR I 95 " --> pdb=" O ASP I 91 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N LYS I 96 " --> pdb=" O PHE I 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 107 through 124 Processing helix chain 'I' and resid 163 through 174 Processing helix chain 'I' and resid 195 through 206 Processing helix chain 'I' and resid 234 through 238 removed outlier: 3.552A pdb=" N PHE I 237 " --> pdb=" O GLY I 234 " (cutoff:3.500A) Processing helix chain 'I' and resid 239 through 261 Processing helix chain 'I' and resid 268 through 289 Processing helix chain 'I' and resid 301 through 312 Processing helix chain 'I' and resid 320 through 326 Processing helix chain 'F' and resid 54 through 65 removed outlier: 3.876A pdb=" N TYR F 60 " --> pdb=" O GLU F 56 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ILE F 61 " --> pdb=" O ASN F 57 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASN F 62 " --> pdb=" O LYS F 58 " (cutoff:3.500A) Processing helix chain 'F' and resid 85 through 96 removed outlier: 3.953A pdb=" N ALA F 89 " --> pdb=" O ASP F 85 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N PHE F 92 " --> pdb=" O THR F 88 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N THR F 95 " --> pdb=" O ASP F 91 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS F 96 " --> pdb=" O PHE F 92 " (cutoff:3.500A) Processing helix chain 'F' and resid 107 through 125 Processing helix chain 'F' and resid 163 through 174 removed outlier: 3.581A pdb=" N THR F 174 " --> pdb=" O LEU F 170 " (cutoff:3.500A) Processing helix chain 'F' and resid 195 through 206 Processing helix chain 'F' and resid 234 through 238 removed outlier: 3.547A pdb=" N PHE F 237 " --> pdb=" O GLY F 234 " (cutoff:3.500A) Processing helix chain 'F' and resid 239 through 261 removed outlier: 3.527A pdb=" N VAL F 243 " --> pdb=" O LYS F 239 " (cutoff:3.500A) Processing helix chain 'F' and resid 268 through 289 removed outlier: 3.606A pdb=" N SER F 289 " --> pdb=" O GLU F 285 " (cutoff:3.500A) Processing helix chain 'F' and resid 301 through 313 Processing helix chain 'F' and resid 320 through 326 Processing helix chain 'H' and resid 54 through 66 removed outlier: 3.805A pdb=" N TYR H 60 " --> pdb=" O GLU H 56 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ILE H 61 " --> pdb=" O ASN H 57 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N MET H 66 " --> pdb=" O ASN H 62 " (cutoff:3.500A) Processing helix chain 'H' and resid 85 through 96 removed outlier: 3.596A pdb=" N ALA H 89 " --> pdb=" O ASP H 85 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N PHE H 92 " --> pdb=" O THR H 88 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU H 93 " --> pdb=" O ALA H 89 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N THR H 95 " --> pdb=" O ASP H 91 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LYS H 96 " --> pdb=" O PHE H 92 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 124 Processing helix chain 'H' and resid 163 through 174 removed outlier: 3.597A pdb=" N VAL H 167 " --> pdb=" O PHE H 163 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N THR H 174 " --> pdb=" O LEU H 170 " (cutoff:3.500A) Processing helix chain 'H' and resid 195 through 206 Processing helix chain 'H' and resid 234 through 238 removed outlier: 3.513A pdb=" N PHE H 237 " --> pdb=" O GLY H 234 " (cutoff:3.500A) Processing helix chain 'H' and resid 239 through 262 removed outlier: 3.704A pdb=" N VAL H 243 " --> pdb=" O LYS H 239 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS H 255 " --> pdb=" O SER H 251 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N VAL H 256 " --> pdb=" O ASP H 252 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP H 260 " --> pdb=" O VAL H 256 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE H 262 " --> pdb=" O ILE H 258 " (cutoff:3.500A) Processing helix chain 'H' and resid 268 through 289 Processing helix chain 'H' and resid 301 through 312 Processing helix chain 'H' and resid 320 through 326 Processing helix chain 'K' and resid 5 through 9 removed outlier: 3.562A pdb=" N VAL K 9 " --> pdb=" O ALA K 6 " (cutoff:3.500A) Processing helix chain 'K' and resid 11 through 13 No H-bonds generated for 'chain 'K' and resid 11 through 13' Processing helix chain 'K' and resid 69 through 82 removed outlier: 5.817A pdb=" N GLU K 77 " --> pdb=" O LYS K 73 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N LYS K 78 " --> pdb=" O LEU K 74 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYS K 80 " --> pdb=" O GLY K 76 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ARG K 81 " --> pdb=" O GLU K 77 " (cutoff:3.500A) Processing helix chain 'G' and resid 5 through 9 Processing helix chain 'G' and resid 11 through 13 No H-bonds generated for 'chain 'G' and resid 11 through 13' Processing helix chain 'G' and resid 69 through 82 removed outlier: 5.979A pdb=" N GLU G 77 " --> pdb=" O LYS G 73 " (cutoff:3.500A) removed outlier: 5.829A pdb=" N LYS G 78 " --> pdb=" O LEU G 74 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LYS G 80 " --> pdb=" O GLY G 76 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARG G 81 " --> pdb=" O GLU G 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 11 through 13 No H-bonds generated for 'chain 'J' and resid 11 through 13' Processing helix chain 'J' and resid 69 through 82 removed outlier: 5.911A pdb=" N GLU J 77 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N LYS J 78 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS J 80 " --> pdb=" O GLY J 76 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ARG J 81 " --> pdb=" O GLU J 77 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY J 82 " --> pdb=" O LYS J 78 " (cutoff:3.500A) Processing helix chain 'L' and resid 3 through 19 Processing helix chain 'L' and resid 26 through 33 removed outlier: 3.793A pdb=" N VAL L 30 " --> pdb=" O ASP L 26 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN L 31 " --> pdb=" O ASP L 27 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLY L 32 " --> pdb=" O GLU L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 72 through 87 removed outlier: 3.540A pdb=" N SER L 80 " --> pdb=" O MET L 76 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ASP L 81 " --> pdb=" O TYR L 77 " (cutoff:3.500A) Processing helix chain 'X' and resid 54 through 66 removed outlier: 3.566A pdb=" N MET X 66 " --> pdb=" O ASN X 62 " (cutoff:3.500A) Processing helix chain 'X' and resid 86 through 96 removed outlier: 3.565A pdb=" N PHE X 92 " --> pdb=" O THR X 88 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N THR X 95 " --> pdb=" O ASP X 91 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LYS X 96 " --> pdb=" O PHE X 92 " (cutoff:3.500A) Processing helix chain 'X' and resid 107 through 124 Processing helix chain 'X' and resid 163 through 174 Processing helix chain 'X' and resid 195 through 206 Processing helix chain 'X' and resid 234 through 238 removed outlier: 3.537A pdb=" N PHE X 237 " --> pdb=" O GLY X 234 " (cutoff:3.500A) Processing helix chain 'X' and resid 239 through 261 Processing helix chain 'X' and resid 268 through 289 Processing helix chain 'X' and resid 301 through 312 Processing helix chain 'X' and resid 320 through 326 Processing helix chain 'O' and resid 54 through 65 removed outlier: 3.842A pdb=" N TYR O 60 " --> pdb=" O GLU O 56 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ILE O 61 " --> pdb=" O ASN O 57 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ASN O 62 " --> pdb=" O LYS O 58 " (cutoff:3.500A) Processing helix chain 'O' and resid 86 through 96 removed outlier: 3.807A pdb=" N PHE O 92 " --> pdb=" O THR O 88 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N THR O 95 " --> pdb=" O ASP O 91 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS O 96 " --> pdb=" O PHE O 92 " (cutoff:3.500A) Processing helix chain 'O' and resid 107 through 125 Processing helix chain 'O' and resid 163 through 174 removed outlier: 3.582A pdb=" N THR O 174 " --> pdb=" O LEU O 170 " (cutoff:3.500A) Processing helix chain 'O' and resid 195 through 206 Processing helix chain 'O' and resid 234 through 238 removed outlier: 3.580A pdb=" N PHE O 237 " --> pdb=" O GLY O 234 " (cutoff:3.500A) Processing helix chain 'O' and resid 239 through 261 removed outlier: 3.549A pdb=" N VAL O 243 " --> pdb=" O LYS O 239 " (cutoff:3.500A) Processing helix chain 'O' and resid 268 through 289 removed outlier: 3.595A pdb=" N SER O 289 " --> pdb=" O GLU O 285 " (cutoff:3.500A) Processing helix chain 'O' and resid 301 through 313 Processing helix chain 'O' and resid 320 through 326 Processing helix chain 'U' and resid 54 through 66 removed outlier: 3.804A pdb=" N TYR U 60 " --> pdb=" O GLU U 56 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE U 61 " --> pdb=" O ASN U 57 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET U 66 " --> pdb=" O ASN U 62 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 96 removed outlier: 3.590A pdb=" N ALA U 89 " --> pdb=" O ASP U 85 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N PHE U 92 " --> pdb=" O THR U 88 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU U 93 " --> pdb=" O ALA U 89 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N THR U 95 " --> pdb=" O ASP U 91 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LYS U 96 " --> pdb=" O PHE U 92 " (cutoff:3.500A) Processing helix chain 'U' and resid 107 through 124 Processing helix chain 'U' and resid 163 through 174 removed outlier: 3.587A pdb=" N VAL U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N THR U 174 " --> pdb=" O LEU U 170 " (cutoff:3.500A) Processing helix chain 'U' and resid 195 through 206 Processing helix chain 'U' and resid 234 through 238 removed outlier: 3.551A pdb=" N PHE U 237 " --> pdb=" O GLY U 234 " (cutoff:3.500A) Processing helix chain 'U' and resid 239 through 262 removed outlier: 3.700A pdb=" N VAL U 243 " --> pdb=" O LYS U 239 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS U 255 " --> pdb=" O SER U 251 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N VAL U 256 " --> pdb=" O ASP U 252 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP U 260 " --> pdb=" O VAL U 256 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ILE U 262 " --> pdb=" O ILE U 258 " (cutoff:3.500A) Processing helix chain 'U' and resid 268 through 289 Processing helix chain 'U' and resid 301 through 312 Processing helix chain 'U' and resid 320 through 326 Processing helix chain 'm' and resid 5 through 9 Processing helix chain 'm' and resid 11 through 13 No H-bonds generated for 'chain 'm' and resid 11 through 13' Processing helix chain 'm' and resid 69 through 82 removed outlier: 5.854A pdb=" N GLU m 77 " --> pdb=" O LYS m 73 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N LYS m 78 " --> pdb=" O LEU m 74 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS m 80 " --> pdb=" O GLY m 76 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG m 81 " --> pdb=" O GLU m 77 " (cutoff:3.500A) Processing helix chain 'R' and resid 5 through 9 Processing helix chain 'R' and resid 11 through 13 No H-bonds generated for 'chain 'R' and resid 11 through 13' Processing helix chain 'R' and resid 69 through 82 removed outlier: 5.977A pdb=" N GLU R 77 " --> pdb=" O LYS R 73 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N LYS R 78 " --> pdb=" O LEU R 74 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS R 80 " --> pdb=" O GLY R 76 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG R 81 " --> pdb=" O GLU R 77 " (cutoff:3.500A) Processing helix chain 'c' and resid 11 through 13 No H-bonds generated for 'chain 'c' and resid 11 through 13' Processing helix chain 'c' and resid 69 through 82 removed outlier: 5.922A pdb=" N GLU c 77 " --> pdb=" O LYS c 73 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N LYS c 78 " --> pdb=" O LEU c 74 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS c 80 " --> pdb=" O GLY c 76 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ARG c 81 " --> pdb=" O GLU c 77 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY c 82 " --> pdb=" O LYS c 78 " (cutoff:3.500A) Processing helix chain 'p' and resid 3 through 19 Processing helix chain 'p' and resid 26 through 33 removed outlier: 3.783A pdb=" N VAL p 30 " --> pdb=" O ASP p 26 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN p 31 " --> pdb=" O ASP p 27 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLY p 32 " --> pdb=" O GLU p 28 " (cutoff:3.500A) Processing helix chain 'p' and resid 72 through 87 removed outlier: 3.563A pdb=" N SER p 80 " --> pdb=" O MET p 76 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ASP p 81 " --> pdb=" O TYR p 77 " (cutoff:3.500A) Processing helix chain 'g' and resid 54 through 66 removed outlier: 3.529A pdb=" N MET g 66 " --> pdb=" O ASN g 62 " (cutoff:3.500A) Processing helix chain 'g' and resid 86 through 96 removed outlier: 3.575A pdb=" N PHE g 92 " --> pdb=" O THR g 88 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N THR g 95 " --> pdb=" O ASP g 91 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LYS g 96 " --> pdb=" O PHE g 92 " (cutoff:3.500A) Processing helix chain 'g' and resid 107 through 124 Processing helix chain 'g' and resid 163 through 174 Processing helix chain 'g' and resid 195 through 206 Processing helix chain 'g' and resid 234 through 238 removed outlier: 3.528A pdb=" N PHE g 237 " --> pdb=" O GLY g 234 " (cutoff:3.500A) Processing helix chain 'g' and resid 239 through 261 Processing helix chain 'g' and resid 268 through 289 Processing helix chain 'g' and resid 301 through 312 Processing helix chain 'g' and resid 320 through 326 Processing helix chain 'd' and resid 54 through 65 removed outlier: 3.825A pdb=" N TYR d 60 " --> pdb=" O GLU d 56 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ILE d 61 " --> pdb=" O ASN d 57 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ASN d 62 " --> pdb=" O LYS d 58 " (cutoff:3.500A) Processing helix chain 'd' and resid 85 through 96 removed outlier: 3.956A pdb=" N ALA d 89 " --> pdb=" O ASP d 85 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N PHE d 92 " --> pdb=" O THR d 88 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N THR d 95 " --> pdb=" O ASP d 91 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS d 96 " --> pdb=" O PHE d 92 " (cutoff:3.500A) Processing helix chain 'd' and resid 107 through 125 Processing helix chain 'd' and resid 163 through 174 removed outlier: 3.582A pdb=" N THR d 174 " --> pdb=" O LEU d 170 " (cutoff:3.500A) Processing helix chain 'd' and resid 195 through 206 Processing helix chain 'd' and resid 234 through 238 removed outlier: 3.631A pdb=" N PHE d 237 " --> pdb=" O GLY d 234 " (cutoff:3.500A) Processing helix chain 'd' and resid 239 through 261 removed outlier: 3.538A pdb=" N VAL d 243 " --> pdb=" O LYS d 239 " (cutoff:3.500A) Processing helix chain 'd' and resid 268 through 289 removed outlier: 3.612A pdb=" N SER d 289 " --> pdb=" O GLU d 285 " (cutoff:3.500A) Processing helix chain 'd' and resid 301 through 313 Processing helix chain 'd' and resid 320 through 326 Processing helix chain 'f' and resid 54 through 66 removed outlier: 3.789A pdb=" N TYR f 60 " --> pdb=" O GLU f 56 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILE f 61 " --> pdb=" O ASN f 57 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N MET f 66 " --> pdb=" O ASN f 62 " (cutoff:3.500A) Processing helix chain 'f' and resid 85 through 96 removed outlier: 3.586A pdb=" N ALA f 89 " --> pdb=" O ASP f 85 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N PHE f 92 " --> pdb=" O THR f 88 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU f 93 " --> pdb=" O ALA f 89 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N THR f 95 " --> pdb=" O ASP f 91 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS f 96 " --> pdb=" O PHE f 92 " (cutoff:3.500A) Processing helix chain 'f' and resid 107 through 124 Processing helix chain 'f' and resid 163 through 174 removed outlier: 3.586A pdb=" N VAL f 167 " --> pdb=" O PHE f 163 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N THR f 174 " --> pdb=" O LEU f 170 " (cutoff:3.500A) Processing helix chain 'f' and resid 195 through 206 Processing helix chain 'f' and resid 234 through 238 removed outlier: 3.548A pdb=" N PHE f 237 " --> pdb=" O GLY f 234 " (cutoff:3.500A) Processing helix chain 'f' and resid 239 through 262 removed outlier: 3.692A pdb=" N VAL f 243 " --> pdb=" O LYS f 239 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS f 255 " --> pdb=" O SER f 251 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N VAL f 256 " --> pdb=" O ASP f 252 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASP f 260 " --> pdb=" O VAL f 256 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ILE f 262 " --> pdb=" O ILE f 258 " (cutoff:3.500A) Processing helix chain 'f' and resid 268 through 289 Processing helix chain 'f' and resid 301 through 312 Processing helix chain 'f' and resid 320 through 326 Processing helix chain 'i' and resid 5 through 9 removed outlier: 3.540A pdb=" N VAL i 9 " --> pdb=" O ALA i 6 " (cutoff:3.500A) Processing helix chain 'i' and resid 11 through 13 No H-bonds generated for 'chain 'i' and resid 11 through 13' Processing helix chain 'i' and resid 69 through 82 removed outlier: 5.810A pdb=" N GLU i 77 " --> pdb=" O LYS i 73 " (cutoff:3.500A) removed outlier: 5.743A pdb=" N LYS i 78 " --> pdb=" O LEU i 74 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS i 80 " --> pdb=" O GLY i 76 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG i 81 " --> pdb=" O GLU i 77 " (cutoff:3.500A) Processing helix chain 'e' and resid 5 through 9 Processing helix chain 'e' and resid 11 through 13 No H-bonds generated for 'chain 'e' and resid 11 through 13' Processing helix chain 'e' and resid 69 through 82 removed outlier: 6.027A pdb=" N GLU e 77 " --> pdb=" O LYS e 73 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N LYS e 78 " --> pdb=" O LEU e 74 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS e 80 " --> pdb=" O GLY e 76 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG e 81 " --> pdb=" O GLU e 77 " (cutoff:3.500A) Processing helix chain 'h' and resid 11 through 13 No H-bonds generated for 'chain 'h' and resid 11 through 13' Processing helix chain 'h' and resid 69 through 82 removed outlier: 5.942A pdb=" N GLU h 77 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 5.828A pdb=" N LYS h 78 " --> pdb=" O LEU h 74 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LYS h 80 " --> pdb=" O GLY h 76 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ARG h 81 " --> pdb=" O GLU h 77 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLY h 82 " --> pdb=" O LYS h 78 " (cutoff:3.500A) Processing helix chain 'j' and resid 3 through 19 Processing helix chain 'j' and resid 26 through 33 removed outlier: 3.795A pdb=" N VAL j 30 " --> pdb=" O ASP j 26 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN j 31 " --> pdb=" O ASP j 27 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY j 32 " --> pdb=" O GLU j 28 " (cutoff:3.500A) Processing helix chain 'j' and resid 72 through 87 removed outlier: 3.560A pdb=" N SER j 80 " --> pdb=" O MET j 76 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ASP j 81 " --> pdb=" O TYR j 77 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'D' and resid 8 through 13 removed outlier: 6.524A pdb=" N ASN D 9 " --> pdb=" O LEU V 350 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N ILE V 352 " --> pdb=" O ASN D 9 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N SER D 11 " --> pdb=" O ILE V 352 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 39 through 43 removed outlier: 3.506A pdb=" N GLY D 39 " --> pdb=" O VAL D 79 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N LEU D 101 " --> pdb=" O VAL D 132 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 184 through 185 removed outlier: 4.365A pdb=" N ILE D 217 " --> pdb=" O LEU D 185 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 297 through 300 removed outlier: 3.571A pdb=" N ASN f 9 " --> pdb=" O ILE C 348 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 297 through 300 Processing sheet with id=AA6, first strand: chain 'A' and resid 8 through 13 removed outlier: 6.285A pdb=" N ASN A 9 " --> pdb=" O LEU M 350 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N ILE M 352 " --> pdb=" O ASN A 9 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N SER A 11 " --> pdb=" O ILE M 352 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'A' and resid 39 through 43 removed outlier: 6.518A pdb=" N ILE A 28 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 7.930A pdb=" N TYR A 78 " --> pdb=" O ILE A 28 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N MET A 30 " --> pdb=" O TYR A 78 " (cutoff:3.500A) removed outlier: 8.071A pdb=" N ILE A 80 " --> pdb=" O MET A 30 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N LEU A 32 " --> pdb=" O ILE A 80 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N TYR A 100 " --> pdb=" O ILE A 27 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N LEU A 101 " --> pdb=" O VAL A 132 " (cutoff:3.500A) removed outlier: 8.314A pdb=" N GLY A 134 " --> pdb=" O LEU A 101 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N ALA A 131 " --> pdb=" O ILE A 144 " (cutoff:3.500A) removed outlier: 7.924A pdb=" N PHE A 146 " --> pdb=" O ALA A 131 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N LEU A 133 " --> pdb=" O PHE A 146 " (cutoff:3.500A) removed outlier: 8.872A pdb=" N LEU A 208 " --> pdb=" O ILE A 143 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N ASN A 145 " --> pdb=" O LEU A 208 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 157 through 158 removed outlier: 3.511A pdb=" N VAL A 151 " --> pdb=" O TYR A 158 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N LEU A 152 " --> pdb=" O VAL A 189 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 184 through 185 removed outlier: 3.854A pdb=" N ILE A 217 " --> pdb=" O LEU A 185 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ARG A 218 " --> pdb=" O ILE A 211 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 348 through 353 removed outlier: 3.508A pdb=" N ASN d 9 " --> pdb=" O ILE A 348 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 8 through 13 removed outlier: 3.564A pdb=" N ASN C 9 " --> pdb=" O ILE S 348 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 39 through 43 removed outlier: 3.607A pdb=" N ILE C 28 " --> pdb=" O LYS C 74 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR C 100 " --> pdb=" O ILE C 27 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL C 31 " --> pdb=" O CYS C 102 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N LEU C 101 " --> pdb=" O VAL C 132 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 157 through 158 removed outlier: 7.230A pdb=" N LEU C 152 " --> pdb=" O VAL C 189 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 184 through 185 removed outlier: 4.091A pdb=" N ILE C 217 " --> pdb=" O LEU C 185 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 297 through 300 removed outlier: 6.419A pdb=" N VAL C 333 " --> pdb=" O ASN b 142 " (cutoff:3.500A) removed outlier: 7.929A pdb=" N ASN b 144 " --> pdb=" O VAL C 333 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N LEU C 335 " --> pdb=" O ASN b 144 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY b 146 " --> pdb=" O LEU C 335 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N ALA C 337 " --> pdb=" O GLY b 146 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'a' and resid 15 through 19 removed outlier: 4.686A pdb=" N LEU a 17 " --> pdb=" O VAL a 24 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 22 through 24 current: chain 'a' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 50 through 65 current: chain 'a' and resid 102 through 111 Processing sheet with id=AB8, first strand: chain 'a' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 113 through 120 current: chain 'k' and resid 22 through 24 WARNING: can't find start of bonding for strands! previous: chain 'k' and resid 22 through 24 current: chain 'k' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'k' and resid 50 through 65 current: chain 'k' and resid 102 through 111 Processing sheet with id=AB9, first strand: chain 'B' and resid 15 through 19 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 22 through 23 current: chain 'B' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 50 through 65 current: chain 'B' and resid 102 through 111 Processing sheet with id=AC1, first strand: chain 'B' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 113 through 120 current: chain 'P' and resid 22 through 23 WARNING: can't find start of bonding for strands! previous: chain 'P' and resid 22 through 23 current: chain 'P' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'P' and resid 50 through 65 current: chain 'P' and resid 102 through 111 Processing sheet with id=AC2, first strand: chain 'E' and resid 15 through 19 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 22 through 23 current: chain 'E' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 50 through 65 current: chain 'E' and resid 101 through 111 Processing sheet with id=AC3, first strand: chain 'E' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 113 through 120 current: chain 'Y' and resid 22 through 23 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 22 through 23 current: chain 'Y' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 50 through 65 current: chain 'Y' and resid 101 through 111 Processing sheet with id=AC4, first strand: chain 'b' and resid 23 through 24 removed outlier: 5.953A pdb=" N PHE b 38 " --> pdb=" O LEU b 66 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N LEU b 66 " --> pdb=" O PHE b 38 " (cutoff:3.500A) removed outlier: 5.474A pdb=" N VAL b 40 " --> pdb=" O LYS b 64 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N LYS b 64 " --> pdb=" O VAL b 40 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N ILE b 42 " --> pdb=" O SER b 62 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N SER b 62 " --> pdb=" O ILE b 42 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER b 44 " --> pdb=" O VAL b 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'b' and resid 54 through 66 current: chain 'b' and resid 97 through 110 removed outlier: 9.568A pdb=" N LEU b 98 " --> pdb=" O LEU b 125 " (cutoff:3.500A) removed outlier: 9.854A pdb=" N LEU b 125 " --> pdb=" O LEU b 98 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N ILE b 100 " --> pdb=" O ASN b 123 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N ASN b 123 " --> pdb=" O ILE b 100 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LYS b 102 " --> pdb=" O THR b 121 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'b' and resid 113 through 127 current: chain 'n' and resid 37 through 49 removed outlier: 5.955A pdb=" N PHE n 38 " --> pdb=" O LEU n 66 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N LEU n 66 " --> pdb=" O PHE n 38 " (cutoff:3.500A) removed outlier: 5.484A pdb=" N VAL n 40 " --> pdb=" O LYS n 64 " (cutoff:3.500A) removed outlier: 7.352A pdb=" N LYS n 64 " --> pdb=" O VAL n 40 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N ILE n 42 " --> pdb=" O SER n 62 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N SER n 62 " --> pdb=" O ILE n 42 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N SER n 44 " --> pdb=" O VAL n 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'n' and resid 54 through 66 current: chain 'n' and resid 97 through 110 removed outlier: 9.573A pdb=" N LEU n 98 " --> pdb=" O LEU n 125 " (cutoff:3.500A) removed outlier: 9.842A pdb=" N LEU n 125 " --> pdb=" O LEU n 98 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N ILE n 100 " --> pdb=" O ASN n 123 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N ASN n 123 " --> pdb=" O ILE n 100 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N LYS n 102 " --> pdb=" O THR n 121 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'n' and resid 113 through 127 current: chain 'o' and resid 37 through 49 removed outlier: 5.958A pdb=" N PHE o 38 " --> pdb=" O LEU o 66 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N LEU o 66 " --> pdb=" O PHE o 38 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N VAL o 40 " --> pdb=" O LYS o 64 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N LYS o 64 " --> pdb=" O VAL o 40 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N ILE o 42 " --> pdb=" O SER o 62 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N SER o 62 " --> pdb=" O ILE o 42 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'o' and resid 54 through 66 current: chain 'o' and resid 97 through 110 removed outlier: 9.572A pdb=" N LEU o 98 " --> pdb=" O LEU o 125 " (cutoff:3.500A) removed outlier: 9.848A pdb=" N LEU o 125 " --> pdb=" O LEU o 98 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N ILE o 100 " --> pdb=" O ASN o 123 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N ASN o 123 " --> pdb=" O ILE o 100 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N LYS o 102 " --> pdb=" O THR o 121 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'o' and resid 113 through 127 current: chain 'L' and resid 37 through 49 removed outlier: 5.956A pdb=" N PHE L 38 " --> pdb=" O LEU L 66 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N LEU L 66 " --> pdb=" O PHE L 38 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N VAL L 40 " --> pdb=" O LYS L 64 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N LYS L 64 " --> pdb=" O VAL L 40 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N ILE L 42 " --> pdb=" O SER L 62 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N SER L 62 " --> pdb=" O ILE L 42 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER L 44 " --> pdb=" O VAL L 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 54 through 66 current: chain 'L' and resid 97 through 110 removed outlier: 9.565A pdb=" N LEU L 98 " --> pdb=" O LEU L 125 " (cutoff:3.500A) removed outlier: 9.855A pdb=" N LEU L 125 " --> pdb=" O LEU L 98 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ILE L 100 " --> pdb=" O ASN L 123 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N ASN L 123 " --> pdb=" O ILE L 100 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N LYS L 102 " --> pdb=" O THR L 121 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 113 through 127 current: chain 'p' and resid 37 through 49 removed outlier: 5.955A pdb=" N PHE p 38 " --> pdb=" O LEU p 66 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N LEU p 66 " --> pdb=" O PHE p 38 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N VAL p 40 " --> pdb=" O LYS p 64 " (cutoff:3.500A) removed outlier: 7.352A pdb=" N LYS p 64 " --> pdb=" O VAL p 40 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N ILE p 42 " --> pdb=" O SER p 62 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N SER p 62 " --> pdb=" O ILE p 42 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N SER p 44 " --> pdb=" O VAL p 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'p' and resid 54 through 66 current: chain 'p' and resid 97 through 110 removed outlier: 9.572A pdb=" N LEU p 98 " --> pdb=" O LEU p 125 " (cutoff:3.500A) removed outlier: 9.841A pdb=" N LEU p 125 " --> pdb=" O LEU p 98 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N ILE p 100 " --> pdb=" O ASN p 123 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N ASN p 123 " --> pdb=" O ILE p 100 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS p 102 " --> pdb=" O THR p 121 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'p' and resid 113 through 127 current: chain 'j' and resid 37 through 49 removed outlier: 5.959A pdb=" N PHE j 38 " --> pdb=" O LEU j 66 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N LEU j 66 " --> pdb=" O PHE j 38 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N VAL j 40 " --> pdb=" O LYS j 64 " (cutoff:3.500A) removed outlier: 7.345A pdb=" N LYS j 64 " --> pdb=" O VAL j 40 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N ILE j 42 " --> pdb=" O SER j 62 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N SER j 62 " --> pdb=" O ILE j 42 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'j' and resid 54 through 66 current: chain 'j' and resid 97 through 110 removed outlier: 9.579A pdb=" N LEU j 98 " --> pdb=" O LEU j 125 " (cutoff:3.500A) removed outlier: 9.848A pdb=" N LEU j 125 " --> pdb=" O LEU j 98 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N ILE j 100 " --> pdb=" O ASN j 123 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N ASN j 123 " --> pdb=" O ILE j 100 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N LYS j 102 " --> pdb=" O THR j 121 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'V' and resid 8 through 13 removed outlier: 6.545A pdb=" N ASN V 9 " --> pdb=" O LEU W 350 " (cutoff:3.500A) removed outlier: 7.560A pdb=" N ILE W 352 " --> pdb=" O ASN V 9 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N SER V 11 " --> pdb=" O ILE W 352 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'V' and resid 39 through 43 removed outlier: 3.519A pdb=" N GLY V 39 " --> pdb=" O VAL V 79 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N LEU V 101 " --> pdb=" O VAL V 132 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'V' and resid 184 through 185 removed outlier: 4.356A pdb=" N ILE V 217 " --> pdb=" O LEU V 185 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'M' and resid 8 through 13 removed outlier: 6.305A pdb=" N ASN M 9 " --> pdb=" O LEU N 350 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE N 352 " --> pdb=" O ASN M 9 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N SER M 11 " --> pdb=" O ILE N 352 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'M' and resid 39 through 43 removed outlier: 6.536A pdb=" N ILE M 28 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N TYR M 78 " --> pdb=" O ILE M 28 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N MET M 30 " --> pdb=" O TYR M 78 " (cutoff:3.500A) removed outlier: 8.040A pdb=" N ILE M 80 " --> pdb=" O MET M 30 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N LEU M 32 " --> pdb=" O ILE M 80 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N TYR M 100 " --> pdb=" O ILE M 27 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N LEU M 101 " --> pdb=" O VAL M 132 " (cutoff:3.500A) removed outlier: 8.311A pdb=" N GLY M 134 " --> pdb=" O LEU M 101 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N ALA M 131 " --> pdb=" O ILE M 144 " (cutoff:3.500A) removed outlier: 7.918A pdb=" N PHE M 146 " --> pdb=" O ALA M 131 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N LEU M 133 " --> pdb=" O PHE M 146 " (cutoff:3.500A) removed outlier: 8.872A pdb=" N LEU M 208 " --> pdb=" O ILE M 143 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N ASN M 145 " --> pdb=" O LEU M 208 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'M' and resid 151 through 152 removed outlier: 3.513A pdb=" N VAL M 151 " --> pdb=" O TYR M 158 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'M' and resid 184 through 185 removed outlier: 3.848A pdb=" N ILE M 217 " --> pdb=" O LEU M 185 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG M 218 " --> pdb=" O ILE M 211 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'S' and resid 8 through 13 removed outlier: 6.662A pdb=" N ASN S 9 " --> pdb=" O LEU T 350 " (cutoff:3.500A) removed outlier: 7.796A pdb=" N ILE T 352 " --> pdb=" O ASN S 9 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N SER S 11 " --> pdb=" O ILE T 352 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'S' and resid 39 through 43 removed outlier: 6.399A pdb=" N ILE S 28 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N TYR S 78 " --> pdb=" O ILE S 28 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N MET S 30 " --> pdb=" O TYR S 78 " (cutoff:3.500A) removed outlier: 8.059A pdb=" N ILE S 80 " --> pdb=" O MET S 30 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N LEU S 32 " --> pdb=" O ILE S 80 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR S 100 " --> pdb=" O ILE S 27 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL S 31 " --> pdb=" O CYS S 102 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N LEU S 101 " --> pdb=" O VAL S 132 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'S' and resid 157 through 158 removed outlier: 7.235A pdb=" N LEU S 152 " --> pdb=" O VAL S 189 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'S' and resid 184 through 185 removed outlier: 4.109A pdb=" N ILE S 217 " --> pdb=" O LEU S 185 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'S' and resid 297 through 300 removed outlier: 6.423A pdb=" N VAL S 333 " --> pdb=" O ASN n 142 " (cutoff:3.500A) removed outlier: 7.953A pdb=" N ASN n 144 " --> pdb=" O VAL S 333 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N LEU S 335 " --> pdb=" O ASN n 144 " (cutoff:3.500A) removed outlier: 7.909A pdb=" N GLY n 146 " --> pdb=" O LEU S 335 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N ALA S 337 " --> pdb=" O GLY n 146 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'k' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'k' and resid 113 through 120 current: chain 'l' and resid 22 through 24 WARNING: can't find start of bonding for strands! previous: chain 'l' and resid 22 through 24 current: chain 'l' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'l' and resid 50 through 65 current: chain 'l' and resid 102 through 111 Processing sheet with id=AD9, first strand: chain 'P' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'P' and resid 113 through 120 current: chain 'Q' and resid 22 through 23 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 22 through 23 current: chain 'Q' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 50 through 65 current: chain 'Q' and resid 102 through 111 Processing sheet with id=AE1, first strand: chain 'Y' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 113 through 120 current: chain 'Z' and resid 22 through 23 WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 22 through 23 current: chain 'Z' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 50 through 65 current: chain 'Z' and resid 102 through 111 Processing sheet with id=AE2, first strand: chain 'W' and resid 8 through 14 removed outlier: 6.535A pdb=" N ASN W 9 " --> pdb=" O LEU I 350 " (cutoff:3.500A) removed outlier: 7.561A pdb=" N ILE I 352 " --> pdb=" O ASN W 9 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N SER W 11 " --> pdb=" O ILE I 352 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ILE I 354 " --> pdb=" O SER W 11 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N LYS W 13 " --> pdb=" O ILE I 354 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'W' and resid 39 through 43 removed outlier: 3.534A pdb=" N GLY W 39 " --> pdb=" O VAL W 79 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N LEU W 101 " --> pdb=" O VAL W 132 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'W' and resid 184 through 185 removed outlier: 4.394A pdb=" N ILE W 217 " --> pdb=" O LEU W 185 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'N' and resid 8 through 13 removed outlier: 6.287A pdb=" N ASN N 9 " --> pdb=" O LEU F 350 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ILE F 352 " --> pdb=" O ASN N 9 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N SER N 11 " --> pdb=" O ILE F 352 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE5 Processing sheet with id=AE6, first strand: chain 'N' and resid 39 through 43 removed outlier: 6.515A pdb=" N ILE N 28 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 7.928A pdb=" N TYR N 78 " --> pdb=" O ILE N 28 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N MET N 30 " --> pdb=" O TYR N 78 " (cutoff:3.500A) removed outlier: 8.039A pdb=" N ILE N 80 " --> pdb=" O MET N 30 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU N 32 " --> pdb=" O ILE N 80 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N TYR N 100 " --> pdb=" O ILE N 27 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N LEU N 101 " --> pdb=" O VAL N 132 " (cutoff:3.500A) removed outlier: 8.309A pdb=" N GLY N 134 " --> pdb=" O LEU N 101 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ALA N 131 " --> pdb=" O ILE N 144 " (cutoff:3.500A) removed outlier: 7.929A pdb=" N PHE N 146 " --> pdb=" O ALA N 131 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N LEU N 133 " --> pdb=" O PHE N 146 " (cutoff:3.500A) removed outlier: 8.873A pdb=" N LEU N 208 " --> pdb=" O ILE N 143 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ASN N 145 " --> pdb=" O LEU N 208 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'N' and resid 151 through 152 Processing sheet with id=AE8, first strand: chain 'N' and resid 184 through 185 removed outlier: 3.859A pdb=" N ILE N 217 " --> pdb=" O LEU N 185 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ARG N 218 " --> pdb=" O ILE N 211 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'T' and resid 8 through 13 removed outlier: 6.648A pdb=" N ASN T 9 " --> pdb=" O LEU H 350 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N ILE H 352 " --> pdb=" O ASN T 9 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N SER T 11 " --> pdb=" O ILE H 352 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'T' and resid 39 through 43 removed outlier: 6.405A pdb=" N ILE T 28 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N TYR T 78 " --> pdb=" O ILE T 28 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N MET T 30 " --> pdb=" O TYR T 78 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N ILE T 80 " --> pdb=" O MET T 30 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N LEU T 32 " --> pdb=" O ILE T 80 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N TYR T 100 " --> pdb=" O ILE T 27 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL T 31 " --> pdb=" O CYS T 102 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N LEU T 101 " --> pdb=" O VAL T 132 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'T' and resid 157 through 158 removed outlier: 7.227A pdb=" N LEU T 152 " --> pdb=" O VAL T 189 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'T' and resid 184 through 185 removed outlier: 4.106A pdb=" N ILE T 217 " --> pdb=" O LEU T 185 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'T' and resid 297 through 300 removed outlier: 6.420A pdb=" N VAL T 333 " --> pdb=" O ASN o 142 " (cutoff:3.500A) removed outlier: 7.932A pdb=" N ASN o 144 " --> pdb=" O VAL T 333 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N LEU T 335 " --> pdb=" O ASN o 144 " (cutoff:3.500A) removed outlier: 7.905A pdb=" N GLY o 146 " --> pdb=" O LEU T 335 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ALA T 337 " --> pdb=" O GLY o 146 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'l' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'l' and resid 113 through 120 current: chain 'K' and resid 22 through 24 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 22 through 24 current: chain 'K' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 50 through 65 current: chain 'K' and resid 102 through 111 Processing sheet with id=AF6, first strand: chain 'Q' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 113 through 120 current: chain 'G' and resid 22 through 23 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 22 through 23 current: chain 'G' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 50 through 65 current: chain 'G' and resid 102 through 111 Processing sheet with id=AF7, first strand: chain 'Z' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 113 through 120 current: chain 'J' and resid 22 through 23 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 22 through 23 current: chain 'J' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 50 through 65 current: chain 'J' and resid 101 through 111 Processing sheet with id=AF8, first strand: chain 'I' and resid 8 through 13 removed outlier: 6.532A pdb=" N ASN I 9 " --> pdb=" O LEU X 350 " (cutoff:3.500A) removed outlier: 7.557A pdb=" N ILE X 352 " --> pdb=" O ASN I 9 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N SER I 11 " --> pdb=" O ILE X 352 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'I' and resid 39 through 43 removed outlier: 3.507A pdb=" N GLY I 39 " --> pdb=" O VAL I 79 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU I 101 " --> pdb=" O VAL I 132 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'I' and resid 184 through 185 removed outlier: 4.375A pdb=" N ILE I 217 " --> pdb=" O LEU I 185 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'F' and resid 8 through 13 removed outlier: 6.285A pdb=" N ASN F 9 " --> pdb=" O LEU O 350 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N ILE O 352 " --> pdb=" O ASN F 9 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N SER F 11 " --> pdb=" O ILE O 352 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG2 Processing sheet with id=AG3, first strand: chain 'F' and resid 39 through 43 removed outlier: 6.520A pdb=" N ILE F 28 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N TYR F 78 " --> pdb=" O ILE F 28 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N MET F 30 " --> pdb=" O TYR F 78 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N ILE F 80 " --> pdb=" O MET F 30 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N LEU F 32 " --> pdb=" O ILE F 80 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TYR F 100 " --> pdb=" O ILE F 27 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N LEU F 101 " --> pdb=" O VAL F 132 " (cutoff:3.500A) removed outlier: 8.317A pdb=" N GLY F 134 " --> pdb=" O LEU F 101 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N ALA F 131 " --> pdb=" O ILE F 144 " (cutoff:3.500A) removed outlier: 7.924A pdb=" N PHE F 146 " --> pdb=" O ALA F 131 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N LEU F 133 " --> pdb=" O PHE F 146 " (cutoff:3.500A) removed outlier: 8.873A pdb=" N LEU F 208 " --> pdb=" O ILE F 143 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N ASN F 145 " --> pdb=" O LEU F 208 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'F' and resid 157 through 158 removed outlier: 3.511A pdb=" N VAL F 151 " --> pdb=" O TYR F 158 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N LEU F 152 " --> pdb=" O VAL F 189 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'F' and resid 184 through 185 removed outlier: 3.854A pdb=" N ILE F 217 " --> pdb=" O LEU F 185 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ARG F 218 " --> pdb=" O ILE F 211 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'H' and resid 8 through 13 removed outlier: 3.554A pdb=" N ASN H 9 " --> pdb=" O ILE U 348 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'H' and resid 39 through 43 removed outlier: 6.396A pdb=" N ILE H 28 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 7.585A pdb=" N TYR H 78 " --> pdb=" O ILE H 28 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N MET H 30 " --> pdb=" O TYR H 78 " (cutoff:3.500A) removed outlier: 8.029A pdb=" N ILE H 80 " --> pdb=" O MET H 30 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N LEU H 32 " --> pdb=" O ILE H 80 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR H 100 " --> pdb=" O ILE H 27 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL H 31 " --> pdb=" O CYS H 102 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N LEU H 101 " --> pdb=" O VAL H 132 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'H' and resid 157 through 158 removed outlier: 7.232A pdb=" N LEU H 152 " --> pdb=" O VAL H 189 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'H' and resid 184 through 185 removed outlier: 4.089A pdb=" N ILE H 217 " --> pdb=" O LEU H 185 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'H' and resid 297 through 300 removed outlier: 6.412A pdb=" N VAL H 333 " --> pdb=" O ASN L 142 " (cutoff:3.500A) removed outlier: 7.919A pdb=" N ASN L 144 " --> pdb=" O VAL H 333 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N LEU H 335 " --> pdb=" O ASN L 144 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N GLY L 146 " --> pdb=" O LEU H 335 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N ALA H 337 " --> pdb=" O GLY L 146 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'K' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 113 through 120 current: chain 'm' and resid 22 through 24 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 22 through 24 current: chain 'm' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 50 through 65 current: chain 'm' and resid 102 through 111 Processing sheet with id=AH3, first strand: chain 'G' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 113 through 120 current: chain 'R' and resid 22 through 23 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 22 through 23 current: chain 'R' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 50 through 65 current: chain 'R' and resid 102 through 111 Processing sheet with id=AH4, first strand: chain 'J' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 113 through 120 current: chain 'c' and resid 22 through 23 WARNING: can't find start of bonding for strands! previous: chain 'c' and resid 22 through 23 current: chain 'c' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'c' and resid 50 through 65 current: chain 'c' and resid 101 through 111 Processing sheet with id=AH5, first strand: chain 'X' and resid 8 through 13 removed outlier: 6.537A pdb=" N ASN X 9 " --> pdb=" O LEU g 350 " (cutoff:3.500A) removed outlier: 7.551A pdb=" N ILE g 352 " --> pdb=" O ASN X 9 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N SER X 11 " --> pdb=" O ILE g 352 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'X' and resid 39 through 43 removed outlier: 3.520A pdb=" N GLY X 39 " --> pdb=" O VAL X 79 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N LEU X 101 " --> pdb=" O VAL X 132 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'X' and resid 184 through 185 removed outlier: 4.361A pdb=" N ILE X 217 " --> pdb=" O LEU X 185 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'O' and resid 8 through 13 removed outlier: 6.294A pdb=" N ASN O 9 " --> pdb=" O LEU d 350 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N ILE d 352 " --> pdb=" O ASN O 9 " (cutoff:3.500A) removed outlier: 5.996A pdb=" N SER O 11 " --> pdb=" O ILE d 352 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH8 Processing sheet with id=AH9, first strand: chain 'O' and resid 39 through 43 removed outlier: 6.533A pdb=" N ILE O 28 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N TYR O 78 " --> pdb=" O ILE O 28 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N MET O 30 " --> pdb=" O TYR O 78 " (cutoff:3.500A) removed outlier: 8.042A pdb=" N ILE O 80 " --> pdb=" O MET O 30 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N LEU O 32 " --> pdb=" O ILE O 80 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N TYR O 100 " --> pdb=" O ILE O 27 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N LEU O 101 " --> pdb=" O VAL O 132 " (cutoff:3.500A) removed outlier: 8.308A pdb=" N GLY O 134 " --> pdb=" O LEU O 101 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N ALA O 131 " --> pdb=" O ILE O 144 " (cutoff:3.500A) removed outlier: 7.917A pdb=" N PHE O 146 " --> pdb=" O ALA O 131 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N LEU O 133 " --> pdb=" O PHE O 146 " (cutoff:3.500A) removed outlier: 8.871A pdb=" N LEU O 208 " --> pdb=" O ILE O 143 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N ASN O 145 " --> pdb=" O LEU O 208 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'O' and resid 151 through 152 Processing sheet with id=AI2, first strand: chain 'O' and resid 184 through 185 removed outlier: 3.846A pdb=" N ILE O 217 " --> pdb=" O LEU O 185 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ARG O 218 " --> pdb=" O ILE O 211 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'U' and resid 8 through 13 removed outlier: 6.655A pdb=" N ASN U 9 " --> pdb=" O LEU f 350 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N ILE f 352 " --> pdb=" O ASN U 9 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N SER U 11 " --> pdb=" O ILE f 352 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'U' and resid 39 through 43 removed outlier: 6.405A pdb=" N ILE U 28 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N TYR U 78 " --> pdb=" O ILE U 28 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N MET U 30 " --> pdb=" O TYR U 78 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ILE U 80 " --> pdb=" O MET U 30 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N LEU U 32 " --> pdb=" O ILE U 80 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR U 100 " --> pdb=" O ILE U 27 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL U 31 " --> pdb=" O CYS U 102 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N LEU U 101 " --> pdb=" O VAL U 132 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'U' and resid 157 through 158 removed outlier: 7.235A pdb=" N LEU U 152 " --> pdb=" O VAL U 189 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'U' and resid 184 through 185 removed outlier: 4.109A pdb=" N ILE U 217 " --> pdb=" O LEU U 185 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'U' and resid 297 through 300 removed outlier: 6.425A pdb=" N VAL U 333 " --> pdb=" O ASN p 142 " (cutoff:3.500A) removed outlier: 7.955A pdb=" N ASN p 144 " --> pdb=" O VAL U 333 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N LEU U 335 " --> pdb=" O ASN p 144 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N GLY p 146 " --> pdb=" O LEU U 335 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N ALA U 337 " --> pdb=" O GLY p 146 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'm' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 113 through 120 current: chain 'i' and resid 22 through 24 WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 22 through 24 current: chain 'i' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 50 through 65 current: chain 'i' and resid 102 through 111 Processing sheet with id=AI9, first strand: chain 'R' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 113 through 120 current: chain 'e' and resid 22 through 23 WARNING: can't find start of bonding for strands! previous: chain 'e' and resid 22 through 23 current: chain 'e' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'e' and resid 50 through 65 current: chain 'e' and resid 102 through 111 Processing sheet with id=AJ1, first strand: chain 'c' and resid 113 through 120 WARNING: can't find start of bonding for strands! previous: chain 'c' and resid 113 through 120 current: chain 'h' and resid 22 through 23 WARNING: can't find start of bonding for strands! previous: chain 'h' and resid 22 through 23 current: chain 'h' and resid 50 through 65 WARNING: can't find start of bonding for strands! previous: chain 'h' and resid 50 through 65 current: chain 'h' and resid 102 through 111 Processing sheet with id=AJ2, first strand: chain 'g' and resid 39 through 43 removed outlier: 3.535A pdb=" N GLY g 39 " --> pdb=" O VAL g 79 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU g 101 " --> pdb=" O VAL g 132 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'g' and resid 184 through 185 removed outlier: 4.394A pdb=" N ILE g 217 " --> pdb=" O LEU g 185 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'd' and resid 39 through 43 removed outlier: 6.516A pdb=" N ILE d 28 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 7.928A pdb=" N TYR d 78 " --> pdb=" O ILE d 28 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N MET d 30 " --> pdb=" O TYR d 78 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N ILE d 80 " --> pdb=" O MET d 30 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU d 32 " --> pdb=" O ILE d 80 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N TYR d 100 " --> pdb=" O ILE d 27 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU d 101 " --> pdb=" O VAL d 132 " (cutoff:3.500A) removed outlier: 8.307A pdb=" N GLY d 134 " --> pdb=" O LEU d 101 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N ALA d 131 " --> pdb=" O ILE d 144 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N PHE d 146 " --> pdb=" O ALA d 131 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N LEU d 133 " --> pdb=" O PHE d 146 " (cutoff:3.500A) removed outlier: 8.874A pdb=" N LEU d 208 " --> pdb=" O ILE d 143 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N ASN d 145 " --> pdb=" O LEU d 208 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'd' and resid 151 through 152 Processing sheet with id=AJ6, first strand: chain 'd' and resid 184 through 185 removed outlier: 3.863A pdb=" N ILE d 217 " --> pdb=" O LEU d 185 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG d 218 " --> pdb=" O ILE d 211 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'f' and resid 39 through 43 removed outlier: 6.405A pdb=" N ILE f 28 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 7.599A pdb=" N TYR f 78 " --> pdb=" O ILE f 28 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N MET f 30 " --> pdb=" O TYR f 78 " (cutoff:3.500A) removed outlier: 8.045A pdb=" N ILE f 80 " --> pdb=" O MET f 30 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N LEU f 32 " --> pdb=" O ILE f 80 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N TYR f 100 " --> pdb=" O ILE f 27 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL f 31 " --> pdb=" O CYS f 102 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N LEU f 101 " --> pdb=" O VAL f 132 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'f' and resid 157 through 158 removed outlier: 7.227A pdb=" N LEU f 152 " --> pdb=" O VAL f 189 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'f' and resid 184 through 185 removed outlier: 4.106A pdb=" N ILE f 217 " --> pdb=" O LEU f 185 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'f' and resid 297 through 300 removed outlier: 6.421A pdb=" N VAL f 333 " --> pdb=" O ASN j 142 " (cutoff:3.500A) removed outlier: 7.932A pdb=" N ASN j 144 " --> pdb=" O VAL f 333 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N LEU f 335 " --> pdb=" O ASN j 144 " (cutoff:3.500A) removed outlier: 7.904A pdb=" N GLY j 146 " --> pdb=" O LEU f 335 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N ALA f 337 " --> pdb=" O GLY j 146 " (cutoff:3.500A) 2420 hydrogen bonds defined for protein. 6984 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: 28.29 Time building geometry restraints manager: 16.24 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 24628 1.34 - 1.46: 15507 1.46 - 1.58: 36671 1.58 - 1.70: 0 1.70 - 1.82: 552 Bond restraints: 77358 Sorted by residual: bond pdb=" CB GLU m 26 " pdb=" CG GLU m 26 " ideal model delta sigma weight residual 1.520 1.460 0.060 3.00e-02 1.11e+03 3.98e+00 bond pdb=" CB GLU k 26 " pdb=" CG GLU k 26 " ideal model delta sigma weight residual 1.520 1.461 0.059 3.00e-02 1.11e+03 3.91e+00 bond pdb=" CB GLU l 26 " pdb=" CG GLU l 26 " ideal model delta sigma weight residual 1.520 1.461 0.059 3.00e-02 1.11e+03 3.89e+00 bond pdb=" CB GLU i 26 " pdb=" CG GLU i 26 " ideal model delta sigma weight residual 1.520 1.462 0.058 3.00e-02 1.11e+03 3.78e+00 bond pdb=" CA LYS B 29 " pdb=" C LYS B 29 " ideal model delta sigma weight residual 1.521 1.500 0.021 1.24e-02 6.50e+03 2.93e+00 ... (remaining 77353 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.53: 103241 2.53 - 5.06: 844 5.06 - 7.59: 82 7.59 - 10.12: 13 10.12 - 12.65: 4 Bond angle restraints: 104184 Sorted by residual: angle pdb=" N LEU U 15 " pdb=" CA LEU U 15 " pdb=" C LEU U 15 " ideal model delta sigma weight residual 111.52 124.17 -12.65 1.40e+00 5.10e-01 8.17e+01 angle pdb=" N VAL U 137 " pdb=" CA VAL U 137 " pdb=" C VAL U 137 " ideal model delta sigma weight residual 111.91 105.98 5.93 8.90e-01 1.26e+00 4.44e+01 angle pdb=" N VAL T 137 " pdb=" CA VAL T 137 " pdb=" C VAL T 137 " ideal model delta sigma weight residual 111.91 105.98 5.93 8.90e-01 1.26e+00 4.44e+01 angle pdb=" N VAL H 137 " pdb=" CA VAL H 137 " pdb=" C VAL H 137 " ideal model delta sigma weight residual 111.91 106.01 5.90 8.90e-01 1.26e+00 4.39e+01 angle pdb=" N VAL f 137 " pdb=" CA VAL f 137 " pdb=" C VAL f 137 " ideal model delta sigma weight residual 111.91 106.01 5.90 8.90e-01 1.26e+00 4.39e+01 ... (remaining 104179 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.45: 41595 17.45 - 34.90: 4623 34.90 - 52.36: 1161 52.36 - 69.81: 191 69.81 - 87.26: 58 Dihedral angle restraints: 47628 sinusoidal: 19350 harmonic: 28278 Sorted by residual: dihedral pdb=" CA GLU f 14 " pdb=" C GLU f 14 " pdb=" N LEU f 15 " pdb=" CA LEU f 15 " ideal model delta harmonic sigma weight residual 180.00 162.37 17.63 0 5.00e+00 4.00e-02 1.24e+01 dihedral pdb=" CA GLU C 14 " pdb=" C GLU C 14 " pdb=" N LEU C 15 " pdb=" CA LEU C 15 " ideal model delta harmonic sigma weight residual 180.00 162.38 17.62 0 5.00e+00 4.00e-02 1.24e+01 dihedral pdb=" CA GLU H 14 " pdb=" C GLU H 14 " pdb=" N LEU H 15 " pdb=" CA LEU H 15 " ideal model delta harmonic sigma weight residual 180.00 162.39 17.61 0 5.00e+00 4.00e-02 1.24e+01 ... (remaining 47625 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.078: 11109 0.078 - 0.156: 1211 0.156 - 0.234: 9 0.234 - 0.312: 0 0.312 - 0.391: 1 Chirality restraints: 12330 Sorted by residual: chirality pdb=" CA LEU U 15 " pdb=" N LEU U 15 " pdb=" C LEU U 15 " pdb=" CB LEU U 15 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.81e+00 chirality pdb=" CA ILE A 49 " pdb=" N ILE A 49 " pdb=" C ILE A 49 " pdb=" CB ILE A 49 " both_signs ideal model delta sigma weight residual False 2.43 2.65 -0.22 2.00e-01 2.50e+01 1.21e+00 chirality pdb=" CA ILE F 49 " pdb=" N ILE F 49 " pdb=" C ILE F 49 " pdb=" CB ILE F 49 " both_signs ideal model delta sigma weight residual False 2.43 2.65 -0.22 2.00e-01 2.50e+01 1.21e+00 ... (remaining 12327 not shown) Planarity restraints: 13044 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE T 191 " 0.034 5.00e-02 4.00e+02 5.13e-02 4.21e+00 pdb=" N PRO T 192 " -0.089 5.00e-02 4.00e+02 pdb=" CA PRO T 192 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO T 192 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE f 191 " -0.034 5.00e-02 4.00e+02 5.11e-02 4.18e+00 pdb=" N PRO f 192 " 0.088 5.00e-02 4.00e+02 pdb=" CA PRO f 192 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO f 192 " -0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE U 191 " -0.034 5.00e-02 4.00e+02 5.09e-02 4.15e+00 pdb=" N PRO U 192 " 0.088 5.00e-02 4.00e+02 pdb=" CA PRO U 192 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO U 192 " -0.028 5.00e-02 4.00e+02 ... (remaining 13041 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 8660 2.75 - 3.29: 71745 3.29 - 3.83: 119432 3.83 - 4.36: 141484 4.36 - 4.90: 249194 Nonbonded interactions: 590515 Sorted by model distance: nonbonded pdb=" N GLN T 87 " pdb=" OE1 GLN T 87 " model vdw 2.218 3.120 nonbonded pdb=" N GLU N 346 " pdb=" OE1 GLU N 346 " model vdw 2.218 3.120 nonbonded pdb=" N GLN f 87 " pdb=" OE1 GLN f 87 " model vdw 2.218 3.120 nonbonded pdb=" N GLN S 87 " pdb=" OE1 GLN S 87 " model vdw 2.218 3.120 nonbonded pdb=" N GLN U 87 " pdb=" OE1 GLN U 87 " model vdw 2.219 3.120 ... (remaining 590510 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.06 Found NCS groups: ncs_group { reference = chain 'A' selection = (chain 'C' and resid 3 through 354) selection = chain 'D' selection = chain 'F' selection = (chain 'H' and resid 3 through 354) selection = chain 'I' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = (chain 'S' and resid 3 through 354) selection = (chain 'T' and resid 3 through 354) selection = (chain 'U' and resid 3 through 354) selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'd' selection = (chain 'f' and resid 3 through 354) selection = chain 'g' } ncs_group { reference = (chain 'B' and resid 7 through 142) selection = chain 'E' selection = (chain 'G' and resid 7 through 142) selection = chain 'J' selection = (chain 'K' and resid 7 through 142) selection = (chain 'P' and resid 7 through 142) selection = (chain 'Q' and resid 7 through 142) selection = (chain 'R' and resid 7 through 142) selection = chain 'Y' selection = chain 'Z' selection = (chain 'a' and resid 7 through 142) selection = chain 'c' selection = (chain 'e' and resid 7 through 142) selection = chain 'h' selection = (chain 'i' and resid 7 through 142) selection = (chain 'k' and resid 7 through 142) selection = (chain 'l' and resid 7 through 142) selection = (chain 'm' and resid 7 through 142) } ncs_group { reference = chain 'L' selection = chain 'b' selection = chain 'j' selection = chain 'n' selection = chain 'o' selection = chain 'p' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.280 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: 0.070 Extract box with map and model: 2.420 Check model and map are aligned: 0.460 Set scattering table: 0.540 Process input model: 127.120 Find NCS groups from input model: 2.750 Set up NCS constraints: 0.320 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.010 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:9.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 144.600 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7696 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 : 0.003 0.060 77358 Z= 0.178 Angle : 0.595 12.655 104184 Z= 0.329 Chirality : 0.044 0.391 12330 Planarity : 0.004 0.060 13044 Dihedral : 15.509 87.261 29340 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.40 % Favored : 97.60 % Rotamer: Outliers : 2.54 % Allowed : 21.86 % Favored : 75.60 % 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: -0.10 (0.08), residues: 9636 helix: 1.46 (0.10), residues: 2646 sheet: 0.28 (0.11), residues: 2040 loop : -1.09 (0.08), residues: 4950 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP Q 119 HIS 0.004 0.001 HIS N 250 PHE 0.023 0.001 PHE f 92 TYR 0.022 0.001 TYR T 318 ARG 0.007 0.001 ARG k 81 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1470 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 216 poor density : 1254 time to evaluate : 7.115 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 13 LYS cc_start: 0.6629 (ttpt) cc_final: 0.6086 (tttt) REVERT: D 43 ILE cc_start: 0.6132 (mt) cc_final: 0.5802 (mm) REVERT: D 149 GLU cc_start: 0.5469 (mm-30) cc_final: 0.4967 (mp0) REVERT: D 194 MET cc_start: 0.5589 (ttt) cc_final: 0.4343 (ptm) REVERT: D 202 ARG cc_start: 0.5494 (mtp85) cc_final: 0.5276 (mtp85) REVERT: D 322 GLN cc_start: 0.7564 (tt0) cc_final: 0.7295 (tt0) REVERT: D 345 MET cc_start: 0.7959 (ttm) cc_final: 0.7733 (ttm) REVERT: A 125 ASP cc_start: 0.6098 (t0) cc_final: 0.5616 (t0) REVERT: A 182 TYR cc_start: 0.6672 (m-80) cc_final: 0.6422 (m-80) REVERT: A 219 ILE cc_start: 0.6357 (OUTLIER) cc_final: 0.5849 (mt) REVERT: A 235 GLU cc_start: 0.6135 (tt0) cc_final: 0.5851 (tt0) REVERT: A 244 ASP cc_start: 0.6555 (t0) cc_final: 0.6154 (m-30) REVERT: A 302 PHE cc_start: 0.7284 (t80) cc_final: 0.6697 (t80) REVERT: C 28 ILE cc_start: 0.7200 (mt) cc_final: 0.6937 (mt) REVERT: C 44 HIS cc_start: 0.4894 (m170) cc_final: 0.4660 (m90) REVERT: C 66 MET cc_start: 0.3942 (tpt) cc_final: 0.3417 (ttt) REVERT: C 152 LEU cc_start: 0.6019 (mt) cc_final: 0.5781 (mt) REVERT: C 310 LYS cc_start: 0.6905 (mmtp) cc_final: 0.6507 (mmtt) REVERT: a 31 GLN cc_start: 0.8215 (tt0) cc_final: 0.7896 (mt0) REVERT: B 34 MET cc_start: 0.8965 (mtm) cc_final: 0.8725 (mtp) REVERT: B 140 ASP cc_start: 0.6905 (m-30) cc_final: 0.6556 (m-30) REVERT: E 31 GLN cc_start: 0.8451 (tt0) cc_final: 0.8200 (tt0) REVERT: E 81 ARG cc_start: 0.8319 (mmt-90) cc_final: 0.8093 (mmt180) REVERT: b 131 GLU cc_start: 0.5180 (mm-30) cc_final: 0.4660 (mt-10) REVERT: V 13 LYS cc_start: 0.7108 (ttpt) cc_final: 0.6099 (ttmm) REVERT: V 66 MET cc_start: 0.4534 (mtm) cc_final: 0.4268 (mtm) REVERT: V 75 LEU cc_start: 0.6799 (tp) cc_final: 0.6323 (mp) REVERT: V 146 PHE cc_start: 0.6974 (t80) cc_final: 0.6579 (t80) REVERT: V 202 ARG cc_start: 0.5546 (mtp85) cc_final: 0.5204 (mtp85) REVERT: V 204 ASN cc_start: 0.6934 (m-40) cc_final: 0.6594 (m110) REVERT: V 285 GLU cc_start: 0.6990 (tp30) cc_final: 0.6725 (mt-10) REVERT: V 322 GLN cc_start: 0.7771 (tt0) cc_final: 0.7528 (tt0) REVERT: V 338 LYS cc_start: 0.8379 (tttt) cc_final: 0.8109 (tttp) REVERT: M 31 VAL cc_start: 0.4597 (p) cc_final: 0.4035 (m) REVERT: M 95 THR cc_start: 0.4942 (m) cc_final: 0.4661 (p) REVERT: M 98 PHE cc_start: 0.6001 (p90) cc_final: 0.5525 (p90) REVERT: M 105 LYS cc_start: 0.4208 (mtmm) cc_final: 0.3794 (mmtp) REVERT: M 195 THR cc_start: 0.5781 (m) cc_final: 0.5312 (p) REVERT: M 228 GLU cc_start: 0.6341 (tp30) cc_final: 0.5963 (tt0) REVERT: S 15 LEU cc_start: 0.5959 (OUTLIER) cc_final: 0.5577 (mm) REVERT: S 28 ILE cc_start: 0.6887 (mt) cc_final: 0.6544 (mt) REVERT: S 96 LYS cc_start: 0.4423 (mppt) cc_final: 0.4052 (tppt) REVERT: S 140 HIS cc_start: 0.6907 (t70) cc_final: 0.6430 (t70) REVERT: S 254 ARG cc_start: 0.7715 (tpp-160) cc_final: 0.7453 (tpp-160) REVERT: S 260 ASP cc_start: 0.7404 (m-30) cc_final: 0.7023 (m-30) REVERT: k 20 ASP cc_start: 0.8362 (t70) cc_final: 0.8039 (t0) REVERT: k 31 GLN cc_start: 0.8117 (mt0) cc_final: 0.7709 (mt0) REVERT: k 73 LYS cc_start: 0.8593 (mttt) cc_final: 0.8376 (mttp) REVERT: P 20 ASP cc_start: 0.8092 (t0) cc_final: 0.7824 (t0) REVERT: P 39 GLU cc_start: 0.8320 (mm-30) cc_final: 0.8115 (tp30) REVERT: P 57 LYS cc_start: 0.8233 (tttt) cc_final: 0.7794 (tmtm) REVERT: Y 34 MET cc_start: 0.8786 (mtp) cc_final: 0.8411 (mtm) REVERT: Y 77 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7473 (mp0) REVERT: Y 128 GLU cc_start: 0.8040 (pt0) cc_final: 0.7601 (mt-10) REVERT: n 136 GLU cc_start: 0.7994 (pm20) cc_final: 0.7718 (pt0) REVERT: W 13 LYS cc_start: 0.6673 (ttpt) cc_final: 0.6036 (ttmt) REVERT: W 15 LEU cc_start: 0.6770 (tp) cc_final: 0.6545 (mm) REVERT: W 146 PHE cc_start: 0.6986 (t80) cc_final: 0.6106 (t80) REVERT: W 149 GLU cc_start: 0.4357 (mm-30) cc_final: 0.4116 (mp0) REVERT: W 166 ARG cc_start: 0.6169 (tpt90) cc_final: 0.5623 (tpt90) REVERT: W 200 GLU cc_start: 0.6392 (tt0) cc_final: 0.6083 (tm-30) REVERT: W 202 ARG cc_start: 0.5641 (mtp85) cc_final: 0.5250 (mtp85) REVERT: W 204 ASN cc_start: 0.7125 (m-40) cc_final: 0.6518 (m110) REVERT: W 310 LYS cc_start: 0.7229 (mttm) cc_final: 0.6956 (mtpp) REVERT: W 322 GLN cc_start: 0.7382 (tt0) cc_final: 0.7175 (tt0) REVERT: N 95 THR cc_start: 0.5083 (m) cc_final: 0.4817 (p) REVERT: N 126 LYS cc_start: 0.6431 (mmpt) cc_final: 0.6230 (mmmt) REVERT: N 132 VAL cc_start: 0.5212 (t) cc_final: 0.4884 (p) REVERT: N 157 LYS cc_start: 0.3786 (tppt) cc_final: 0.3467 (tptp) REVERT: N 188 VAL cc_start: 0.5417 (t) cc_final: 0.5051 (p) REVERT: N 194 MET cc_start: 0.4271 (ttm) cc_final: 0.3483 (tpp) REVERT: N 198 ASP cc_start: 0.4321 (t0) cc_final: 0.4076 (t70) REVERT: N 212 LYS cc_start: 0.4563 (ttmm) cc_final: 0.3404 (tttt) REVERT: N 219 ILE cc_start: 0.6429 (OUTLIER) cc_final: 0.5693 (mt) REVERT: N 244 ASP cc_start: 0.7190 (t0) cc_final: 0.6839 (m-30) REVERT: N 302 PHE cc_start: 0.6978 (t80) cc_final: 0.6732 (t80) REVERT: N 303 GLU cc_start: 0.6456 (mm-30) cc_final: 0.6047 (tp30) REVERT: N 321 LEU cc_start: 0.7433 (mt) cc_final: 0.7165 (mm) REVERT: N 343 ASP cc_start: 0.6231 (t0) cc_final: 0.6031 (p0) REVERT: T 28 ILE cc_start: 0.6860 (mt) cc_final: 0.6592 (mt) REVERT: T 137 VAL cc_start: 0.6737 (t) cc_final: 0.6282 (p) REVERT: T 152 LEU cc_start: 0.6023 (mt) cc_final: 0.5392 (tt) REVERT: T 202 ARG cc_start: 0.5452 (mtt-85) cc_final: 0.4672 (mtm110) REVERT: T 228 GLU cc_start: 0.6466 (tp30) cc_final: 0.6198 (mm-30) REVERT: T 232 GLU cc_start: 0.4574 (pt0) cc_final: 0.4331 (pm20) REVERT: T 311 SER cc_start: 0.7281 (OUTLIER) cc_final: 0.7014 (m) REVERT: l 40 ASP cc_start: 0.8749 (m-30) cc_final: 0.8538 (m-30) REVERT: Q 135 GLU cc_start: 0.8322 (mm-30) cc_final: 0.7966 (mm-30) REVERT: Z 77 GLU cc_start: 0.8049 (mm-30) cc_final: 0.7225 (mp0) REVERT: Z 120 GLU cc_start: 0.8777 (tt0) cc_final: 0.8497 (tt0) REVERT: I 13 LYS cc_start: 0.6633 (ttpt) cc_final: 0.6087 (tttt) REVERT: I 43 ILE cc_start: 0.6301 (mt) cc_final: 0.5996 (mp) REVERT: I 149 GLU cc_start: 0.5460 (mm-30) cc_final: 0.5012 (mp0) REVERT: I 202 ARG cc_start: 0.5493 (mtp85) cc_final: 0.5240 (mtp85) REVERT: I 255 LYS cc_start: 0.8081 (tttt) cc_final: 0.7880 (ttmm) REVERT: I 285 GLU cc_start: 0.6469 (tp30) cc_final: 0.6252 (mt-10) REVERT: I 322 GLN cc_start: 0.7604 (tt0) cc_final: 0.7347 (tt0) REVERT: I 345 MET cc_start: 0.7946 (ttm) cc_final: 0.7733 (ttm) REVERT: F 125 ASP cc_start: 0.6185 (t0) cc_final: 0.5738 (t0) REVERT: F 182 TYR cc_start: 0.6755 (m-80) cc_final: 0.6485 (m-80) REVERT: F 219 ILE cc_start: 0.6374 (OUTLIER) cc_final: 0.5839 (mt) REVERT: F 235 GLU cc_start: 0.6158 (tt0) cc_final: 0.5903 (tt0) REVERT: F 244 ASP cc_start: 0.6607 (t0) cc_final: 0.6151 (m-30) REVERT: F 302 PHE cc_start: 0.7250 (t80) cc_final: 0.6647 (t80) REVERT: F 343 ASP cc_start: 0.6088 (t0) cc_final: 0.5864 (p0) REVERT: H 44 HIS cc_start: 0.4898 (m170) cc_final: 0.4667 (m90) REVERT: H 66 MET cc_start: 0.3924 (tpt) cc_final: 0.3433 (ttt) REVERT: H 152 LEU cc_start: 0.6038 (mt) cc_final: 0.5822 (mt) REVERT: H 310 LYS cc_start: 0.6926 (mmtp) cc_final: 0.6521 (mmtt) REVERT: K 31 GLN cc_start: 0.8044 (tt0) cc_final: 0.7686 (mt0) REVERT: G 140 ASP cc_start: 0.6876 (m-30) cc_final: 0.6521 (m-30) REVERT: J 31 GLN cc_start: 0.8332 (tt0) cc_final: 0.8051 (tt0) REVERT: J 81 ARG cc_start: 0.8305 (mmt-90) cc_final: 0.8083 (mmt180) REVERT: L 131 GLU cc_start: 0.5267 (mm-30) cc_final: 0.4589 (mt-10) REVERT: X 13 LYS cc_start: 0.7169 (ttpt) cc_final: 0.6780 (ttmt) REVERT: X 75 LEU cc_start: 0.6785 (tp) cc_final: 0.6319 (mp) REVERT: X 166 ARG cc_start: 0.5737 (tpt90) cc_final: 0.5418 (tpt90) REVERT: X 202 ARG cc_start: 0.5468 (mtp85) cc_final: 0.5135 (mtp85) REVERT: X 204 ASN cc_start: 0.6886 (m-40) cc_final: 0.6555 (m110) REVERT: X 285 GLU cc_start: 0.6994 (tp30) cc_final: 0.6736 (mt-10) REVERT: X 322 GLN cc_start: 0.7762 (tt0) cc_final: 0.7517 (tt0) REVERT: X 338 LYS cc_start: 0.8363 (tttt) cc_final: 0.8098 (tttp) REVERT: O 31 VAL cc_start: 0.4647 (p) cc_final: 0.4103 (m) REVERT: O 95 THR cc_start: 0.4913 (m) cc_final: 0.4632 (p) REVERT: O 105 LYS cc_start: 0.4178 (mtmm) cc_final: 0.3914 (mptm) REVERT: O 152 LEU cc_start: 0.3874 (mt) cc_final: 0.3492 (mm) REVERT: O 195 THR cc_start: 0.5751 (m) cc_final: 0.5277 (p) REVERT: O 228 GLU cc_start: 0.6374 (tp30) cc_final: 0.5894 (tt0) REVERT: U 28 ILE cc_start: 0.6890 (mt) cc_final: 0.6527 (mt) REVERT: U 30 MET cc_start: 0.4676 (tpt) cc_final: 0.4219 (tpt) REVERT: U 96 LYS cc_start: 0.4421 (mppt) cc_final: 0.4037 (tppt) REVERT: U 140 HIS cc_start: 0.6908 (t70) cc_final: 0.6439 (t70) REVERT: U 152 LEU cc_start: 0.5874 (mt) cc_final: 0.5268 (tt) REVERT: U 254 ARG cc_start: 0.7713 (tpp-160) cc_final: 0.7450 (tpp-160) REVERT: U 260 ASP cc_start: 0.7356 (m-30) cc_final: 0.6952 (m-30) REVERT: m 20 ASP cc_start: 0.8373 (t70) cc_final: 0.8065 (t0) REVERT: m 31 GLN cc_start: 0.8167 (mt0) cc_final: 0.7770 (mt0) REVERT: m 73 LYS cc_start: 0.8595 (mttt) cc_final: 0.8366 (mttp) REVERT: m 128 GLU cc_start: 0.7811 (tt0) cc_final: 0.7426 (tm-30) REVERT: R 20 ASP cc_start: 0.8056 (t0) cc_final: 0.7802 (t0) REVERT: R 39 GLU cc_start: 0.8323 (mm-30) cc_final: 0.8121 (tp30) REVERT: R 57 LYS cc_start: 0.8249 (tttt) cc_final: 0.7796 (tmtm) REVERT: c 34 MET cc_start: 0.8793 (mtp) cc_final: 0.8418 (mtm) REVERT: c 77 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7471 (mp0) REVERT: c 128 GLU cc_start: 0.8054 (pt0) cc_final: 0.7621 (mt-10) REVERT: p 136 GLU cc_start: 0.7995 (pm20) cc_final: 0.7713 (pt0) REVERT: g 13 LYS cc_start: 0.6720 (ttpt) cc_final: 0.5823 (tttt) REVERT: g 15 LEU cc_start: 0.6770 (tp) cc_final: 0.6528 (mm) REVERT: g 149 GLU cc_start: 0.4443 (mm-30) cc_final: 0.4207 (mp0) REVERT: g 166 ARG cc_start: 0.6174 (tpt90) cc_final: 0.5616 (tpt90) REVERT: g 200 GLU cc_start: 0.6333 (tt0) cc_final: 0.6044 (tm-30) REVERT: g 202 ARG cc_start: 0.5414 (mtp85) cc_final: 0.5165 (mtp85) REVERT: g 204 ASN cc_start: 0.7089 (m-40) cc_final: 0.6482 (m110) REVERT: g 254 ARG cc_start: 0.8406 (ttp80) cc_final: 0.8205 (ttt180) REVERT: g 291 LEU cc_start: 0.8093 (mp) cc_final: 0.7889 (mp) REVERT: g 310 LYS cc_start: 0.7240 (mttm) cc_final: 0.6984 (mtpp) REVERT: g 322 GLN cc_start: 0.7308 (tt0) cc_final: 0.7100 (tt0) REVERT: d 95 THR cc_start: 0.5144 (m) cc_final: 0.4887 (p) REVERT: d 105 LYS cc_start: 0.4196 (mtmm) cc_final: 0.3996 (mmtp) REVERT: d 126 LYS cc_start: 0.6441 (mmpt) cc_final: 0.6219 (mmmt) REVERT: d 132 VAL cc_start: 0.5099 (t) cc_final: 0.4764 (p) REVERT: d 157 LYS cc_start: 0.3794 (tppt) cc_final: 0.3464 (tptp) REVERT: d 194 MET cc_start: 0.4305 (ttm) cc_final: 0.3468 (tpp) REVERT: d 198 ASP cc_start: 0.4338 (t0) cc_final: 0.4034 (t70) REVERT: d 202 ARG cc_start: 0.5085 (mmt90) cc_final: 0.4852 (mmt180) REVERT: d 212 LYS cc_start: 0.4509 (ttmm) cc_final: 0.3328 (tttt) REVERT: d 219 ILE cc_start: 0.6564 (OUTLIER) cc_final: 0.5770 (mt) REVERT: d 244 ASP cc_start: 0.7224 (t0) cc_final: 0.6856 (m-30) REVERT: d 302 PHE cc_start: 0.6964 (t80) cc_final: 0.6700 (t80) REVERT: d 303 GLU cc_start: 0.6358 (mm-30) cc_final: 0.5977 (tp30) REVERT: d 321 LEU cc_start: 0.7455 (mt) cc_final: 0.7174 (mm) REVERT: f 28 ILE cc_start: 0.6919 (mt) cc_final: 0.6665 (mt) REVERT: f 66 MET cc_start: 0.3440 (tpt) cc_final: 0.3193 (ttt) REVERT: f 91 ASP cc_start: 0.5479 (m-30) cc_final: 0.5226 (m-30) REVERT: f 103 MET cc_start: 0.5056 (ttp) cc_final: 0.4788 (ttp) REVERT: f 137 VAL cc_start: 0.6737 (t) cc_final: 0.6278 (p) REVERT: f 152 LEU cc_start: 0.6001 (mt) cc_final: 0.5377 (tt) REVERT: f 202 ARG cc_start: 0.5451 (mtt-85) cc_final: 0.4681 (mtm110) REVERT: f 228 GLU cc_start: 0.6478 (tp30) cc_final: 0.6214 (mm-30) REVERT: f 232 GLU cc_start: 0.4555 (pt0) cc_final: 0.4309 (pm20) REVERT: f 311 SER cc_start: 0.7218 (OUTLIER) cc_final: 0.6935 (m) REVERT: i 54 MET cc_start: 0.8947 (mmm) cc_final: 0.8493 (mmm) REVERT: i 126 GLU cc_start: 0.8452 (mt-10) cc_final: 0.8248 (mt-10) REVERT: e 135 GLU cc_start: 0.8319 (mm-30) cc_final: 0.7951 (mm-30) REVERT: h 77 GLU cc_start: 0.8048 (mm-30) cc_final: 0.7227 (mp0) REVERT: h 120 GLU cc_start: 0.8790 (tt0) cc_final: 0.8518 (tt0) outliers start: 216 outliers final: 167 residues processed: 1443 average time/residue: 1.5336 time to fit residues: 2916.8402 Evaluate side-chains 1006 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 174 poor density : 832 time to evaluate : 6.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 118 ILE Chi-restraints excluded: chain D residue 148 THR Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 265 VAL Chi-restraints excluded: chain D residue 300 ILE Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain A residue 143 ILE Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 311 SER Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 311 SER Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 347 ASP Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain a residue 91 SER Chi-restraints excluded: chain a residue 134 THR Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 79 ILE Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain b residue 143 LEU Chi-restraints excluded: chain V residue 28 ILE Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 208 LEU Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 245 THR Chi-restraints excluded: chain V residue 320 THR Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 148 THR Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 101 LEU Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 256 VAL Chi-restraints excluded: chain S residue 320 THR Chi-restraints excluded: chain S residue 350 LEU Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 79 ILE Chi-restraints excluded: chain n residue 139 LYS Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain W residue 28 ILE Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 211 ILE Chi-restraints excluded: chain W residue 245 THR Chi-restraints excluded: chain W residue 265 VAL Chi-restraints excluded: chain W residue 300 ILE Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 143 ILE Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 219 ILE Chi-restraints excluded: chain N residue 311 SER Chi-restraints excluded: chain N residue 314 VAL Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 311 SER Chi-restraints excluded: chain T residue 320 THR Chi-restraints excluded: chain l residue 24 VAL Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain Q residue 24 VAL Chi-restraints excluded: chain I residue 28 ILE Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 118 ILE Chi-restraints excluded: chain I residue 148 THR Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 265 VAL Chi-restraints excluded: chain I residue 300 ILE Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 219 ILE Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 256 VAL Chi-restraints excluded: chain H residue 311 SER Chi-restraints excluded: chain H residue 320 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 347 ASP Chi-restraints excluded: chain H residue 350 LEU Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 79 ILE Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 139 LEU Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 79 ILE Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain L residue 143 LEU Chi-restraints excluded: chain X residue 28 ILE Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 148 THR Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 300 ILE Chi-restraints excluded: chain X residue 320 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 77 VAL Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 110 ASP Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 256 VAL Chi-restraints excluded: chain U residue 320 THR Chi-restraints excluded: chain U residue 350 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 79 ILE Chi-restraints excluded: chain p residue 139 LYS Chi-restraints excluded: chain p residue 143 LEU Chi-restraints excluded: chain g residue 28 ILE Chi-restraints excluded: chain g residue 148 THR Chi-restraints excluded: chain g residue 160 VAL Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 245 THR Chi-restraints excluded: chain g residue 265 VAL Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 219 ILE Chi-restraints excluded: chain d residue 311 SER Chi-restraints excluded: chain d residue 314 VAL Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 160 VAL Chi-restraints excluded: chain f residue 187 ASP Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 311 SER Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain i residue 24 VAL Chi-restraints excluded: chain i residue 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain e residue 24 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 810 optimal weight: 3.9990 chunk 727 optimal weight: 10.0000 chunk 403 optimal weight: 30.0000 chunk 248 optimal weight: 10.0000 chunk 490 optimal weight: 1.9990 chunk 388 optimal weight: 8.9990 chunk 752 optimal weight: 10.0000 chunk 291 optimal weight: 9.9990 chunk 457 optimal weight: 9.9990 chunk 560 optimal weight: 6.9990 chunk 871 optimal weight: 7.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 178 GLN A 204 ASN V 178 GLN M 204 ASN S 99 ASN S 116 ASN S 140 HIS Y 31 GLN N 204 ASN N 322 GLN T 116 ASN T 140 HIS Q 3 ASN Q 46 GLN F 204 ASN F 238 GLN H 140 HIS X 178 GLN O 204 ASN U 99 ASN U 140 HIS c 31 GLN d 204 ASN d 238 GLN d 322 GLN f 116 ASN e 3 ASN e 46 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.159069 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3526 r_free = 0.3526 target = 0.126784 restraints weight = 91828.661| |-----------------------------------------------------------------------------| r_work (start): 0.3529 rms_B_bonded: 1.43 r_work: 0.3256 rms_B_bonded: 2.24 restraints_weight: 0.5000 r_work: 0.3205 rms_B_bonded: 2.83 restraints_weight: 0.2500 r_work: 0.3112 rms_B_bonded: 4.53 restraints_weight: 0.1250 r_work (final): 0.3112 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7887 moved from start: 0.1708 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 77358 Z= 0.318 Angle : 0.704 10.651 104184 Z= 0.382 Chirality : 0.049 0.179 12330 Planarity : 0.005 0.100 13044 Dihedral : 7.096 59.955 10501 Min Nonbonded Distance : 2.434 Molprobity Statistics. All-atom Clashscore : 6.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 6.91 % Allowed : 20.54 % Favored : 72.55 % 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: -0.50 (0.08), residues: 9636 helix: 1.11 (0.10), residues: 2696 sheet: 0.17 (0.11), residues: 1864 loop : -1.37 (0.08), residues: 5076 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.003 TRP d 117 HIS 0.007 0.002 HIS d 250 PHE 0.014 0.002 PHE C 146 TYR 0.021 0.002 TYR I 60 ARG 0.006 0.001 ARG A 22 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1486 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 587 poor density : 899 time to evaluate : 7.262 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 28 ILE cc_start: 0.8268 (OUTLIER) cc_final: 0.8031 (mt) REVERT: D 30 MET cc_start: 0.7462 (ttp) cc_final: 0.7229 (ttp) REVERT: D 65 LEU cc_start: 0.7205 (OUTLIER) cc_final: 0.6921 (tp) REVERT: D 194 MET cc_start: 0.5653 (ttt) cc_final: 0.5360 (ttm) REVERT: D 202 ARG cc_start: 0.6631 (mtp85) cc_final: 0.6210 (mtp85) REVERT: A 103 MET cc_start: 0.5045 (ptt) cc_final: 0.4632 (ptt) REVERT: A 125 ASP cc_start: 0.6597 (t0) cc_final: 0.6355 (t0) REVERT: A 135 LYS cc_start: 0.6851 (OUTLIER) cc_final: 0.6371 (mmtp) REVERT: A 219 ILE cc_start: 0.7443 (OUTLIER) cc_final: 0.6891 (mt) REVERT: A 235 GLU cc_start: 0.6015 (tt0) cc_final: 0.5798 (tt0) REVERT: A 254 ARG cc_start: 0.8207 (ttt-90) cc_final: 0.7913 (ttt-90) REVERT: A 302 PHE cc_start: 0.7527 (t80) cc_final: 0.7014 (t80) REVERT: A 316 LEU cc_start: 0.5527 (mt) cc_final: 0.5311 (mp) REVERT: A 346 GLU cc_start: 0.5289 (pm20) cc_final: 0.5017 (pm20) REVERT: a 33 LYS cc_start: 0.8791 (OUTLIER) cc_final: 0.8512 (ttmp) REVERT: B 4 MET cc_start: 0.8655 (OUTLIER) cc_final: 0.6531 (tpt) REVERT: B 35 GLU cc_start: 0.8293 (OUTLIER) cc_final: 0.7693 (mm-30) REVERT: B 120 GLU cc_start: 0.8327 (OUTLIER) cc_final: 0.7636 (tm-30) REVERT: E 139 LEU cc_start: 0.7425 (OUTLIER) cc_final: 0.6999 (mt) REVERT: b 131 GLU cc_start: 0.5515 (mm-30) cc_final: 0.5126 (mt-10) REVERT: V 15 LEU cc_start: 0.7054 (tp) cc_final: 0.6665 (mm) REVERT: V 141 GLU cc_start: 0.7027 (OUTLIER) cc_final: 0.6533 (mp0) REVERT: V 166 ARG cc_start: 0.6621 (tpt90) cc_final: 0.6190 (tpt90) REVERT: V 193 LYS cc_start: 0.5811 (OUTLIER) cc_final: 0.5275 (mmtt) REVERT: V 194 MET cc_start: 0.6361 (OUTLIER) cc_final: 0.6152 (ttm) REVERT: V 202 ARG cc_start: 0.6621 (mtp85) cc_final: 0.6200 (mtp85) REVERT: V 316 LEU cc_start: 0.7238 (OUTLIER) cc_final: 0.6833 (mt) REVERT: V 322 GLN cc_start: 0.8322 (tt0) cc_final: 0.8097 (tt0) REVERT: V 346 GLU cc_start: 0.7498 (mt-10) cc_final: 0.7294 (mt-10) REVERT: M 31 VAL cc_start: 0.5884 (OUTLIER) cc_final: 0.5411 (m) REVERT: M 103 MET cc_start: 0.4694 (ttt) cc_final: 0.4487 (ttp) REVERT: M 248 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8092 (mm) REVERT: S 28 ILE cc_start: 0.7210 (mt) cc_final: 0.6919 (mt) REVERT: S 108 GLU cc_start: 0.5721 (tp30) cc_final: 0.5281 (tp30) REVERT: S 244 ASP cc_start: 0.7799 (OUTLIER) cc_final: 0.7561 (t0) REVERT: S 254 ARG cc_start: 0.8123 (tpp-160) cc_final: 0.7514 (ttp80) REVERT: S 303 GLU cc_start: 0.7002 (mm-30) cc_final: 0.6770 (mp0) REVERT: k 20 ASP cc_start: 0.8283 (t70) cc_final: 0.8006 (t0) REVERT: k 128 GLU cc_start: 0.8067 (tt0) cc_final: 0.7816 (tm-30) REVERT: P 20 ASP cc_start: 0.7998 (t0) cc_final: 0.7788 (t0) REVERT: P 35 GLU cc_start: 0.8425 (OUTLIER) cc_final: 0.7994 (mm-30) REVERT: Y 34 MET cc_start: 0.8771 (mtp) cc_final: 0.8524 (mtm) REVERT: Y 128 GLU cc_start: 0.8566 (pt0) cc_final: 0.8309 (mt-10) REVERT: n 13 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7970 (mm-30) REVERT: W 9 ASN cc_start: 0.8422 (p0) cc_final: 0.8155 (p0) REVERT: W 166 ARG cc_start: 0.6958 (tpt90) cc_final: 0.6633 (tpt90) REVERT: W 178 GLN cc_start: 0.8652 (mt0) cc_final: 0.8442 (mt0) REVERT: W 204 ASN cc_start: 0.6947 (m-40) cc_final: 0.6557 (m110) REVERT: N 31 VAL cc_start: 0.5423 (OUTLIER) cc_final: 0.5124 (m) REVERT: N 79 VAL cc_start: 0.4085 (t) cc_final: 0.3868 (m) REVERT: N 135 LYS cc_start: 0.7352 (OUTLIER) cc_final: 0.7124 (mmmm) REVERT: N 144 ILE cc_start: 0.6381 (OUTLIER) cc_final: 0.5994 (mt) REVERT: N 188 VAL cc_start: 0.6063 (t) cc_final: 0.5680 (p) REVERT: N 194 MET cc_start: 0.4114 (ttm) cc_final: 0.3544 (tpp) REVERT: N 212 LYS cc_start: 0.5101 (ttmm) cc_final: 0.4097 (tttt) REVERT: N 219 ILE cc_start: 0.7448 (OUTLIER) cc_final: 0.6625 (mt) REVERT: T 28 ILE cc_start: 0.7009 (mt) cc_final: 0.6698 (mt) REVERT: T 91 ASP cc_start: 0.6538 (m-30) cc_final: 0.6192 (m-30) REVERT: T 152 LEU cc_start: 0.6839 (mt) cc_final: 0.6421 (tt) REVERT: T 202 ARG cc_start: 0.6612 (mtt-85) cc_final: 0.5919 (mtm110) REVERT: T 228 GLU cc_start: 0.5872 (tp30) cc_final: 0.5615 (pp20) REVERT: Q 35 GLU cc_start: 0.8498 (OUTLIER) cc_final: 0.8034 (mm-30) REVERT: Q 120 GLU cc_start: 0.8432 (OUTLIER) cc_final: 0.7471 (tm-30) REVERT: Z 118 ASP cc_start: 0.7805 (t0) cc_final: 0.7557 (t0) REVERT: Z 139 LEU cc_start: 0.7485 (OUTLIER) cc_final: 0.7001 (mt) REVERT: o 104 GLU cc_start: 0.7906 (OUTLIER) cc_final: 0.7024 (mp0) REVERT: I 28 ILE cc_start: 0.8271 (OUTLIER) cc_final: 0.8051 (mt) REVERT: I 353 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7223 (mp0) REVERT: F 31 VAL cc_start: 0.6002 (OUTLIER) cc_final: 0.5595 (m) REVERT: F 103 MET cc_start: 0.4891 (ptt) cc_final: 0.4403 (ptt) REVERT: F 125 ASP cc_start: 0.6636 (t0) cc_final: 0.6405 (t0) REVERT: F 135 LYS cc_start: 0.6852 (OUTLIER) cc_final: 0.6419 (mmtp) REVERT: F 219 ILE cc_start: 0.7424 (OUTLIER) cc_final: 0.6889 (mt) REVERT: F 235 GLU cc_start: 0.6089 (tt0) cc_final: 0.5833 (tt0) REVERT: F 248 ILE cc_start: 0.8378 (OUTLIER) cc_final: 0.8163 (mp) REVERT: F 254 ARG cc_start: 0.8258 (ttt-90) cc_final: 0.7956 (ttt-90) REVERT: F 302 PHE cc_start: 0.7488 (t80) cc_final: 0.6973 (t80) REVERT: F 316 LEU cc_start: 0.5529 (mt) cc_final: 0.5326 (mp) REVERT: F 346 GLU cc_start: 0.5331 (pm20) cc_final: 0.5026 (pm20) REVERT: K 33 LYS cc_start: 0.8793 (OUTLIER) cc_final: 0.8506 (ttmp) REVERT: G 4 MET cc_start: 0.8667 (OUTLIER) cc_final: 0.6586 (tpt) REVERT: G 35 GLU cc_start: 0.8333 (OUTLIER) cc_final: 0.7724 (mm-30) REVERT: G 120 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.7615 (tm-30) REVERT: G 140 ASP cc_start: 0.7908 (m-30) cc_final: 0.7595 (m-30) REVERT: J 139 LEU cc_start: 0.7299 (OUTLIER) cc_final: 0.6855 (mt) REVERT: L 131 GLU cc_start: 0.5492 (mm-30) cc_final: 0.5114 (mt-10) REVERT: X 15 LEU cc_start: 0.7038 (tp) cc_final: 0.6630 (mm) REVERT: X 141 GLU cc_start: 0.7042 (OUTLIER) cc_final: 0.6548 (mp0) REVERT: X 146 PHE cc_start: 0.7252 (t80) cc_final: 0.6942 (t80) REVERT: X 166 ARG cc_start: 0.6552 (tpt90) cc_final: 0.6319 (tpt90) REVERT: X 193 LYS cc_start: 0.5784 (OUTLIER) cc_final: 0.5249 (mmtt) REVERT: X 194 MET cc_start: 0.6357 (OUTLIER) cc_final: 0.6092 (ttm) REVERT: X 202 ARG cc_start: 0.6641 (mtp85) cc_final: 0.6229 (mtp85) REVERT: X 316 LEU cc_start: 0.7235 (OUTLIER) cc_final: 0.6826 (mt) REVERT: X 322 GLN cc_start: 0.8320 (tt0) cc_final: 0.8089 (tt0) REVERT: X 346 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7297 (mt-10) REVERT: O 31 VAL cc_start: 0.5880 (OUTLIER) cc_final: 0.5407 (m) REVERT: O 86 ILE cc_start: 0.3034 (OUTLIER) cc_final: 0.2830 (tp) REVERT: O 248 ILE cc_start: 0.8459 (OUTLIER) cc_final: 0.8111 (mm) REVERT: U 28 ILE cc_start: 0.7213 (mt) cc_final: 0.6909 (mt) REVERT: U 244 ASP cc_start: 0.7746 (OUTLIER) cc_final: 0.7400 (m-30) REVERT: U 254 ARG cc_start: 0.8118 (tpp-160) cc_final: 0.7519 (ttp80) REVERT: U 303 GLU cc_start: 0.6949 (mm-30) cc_final: 0.6741 (mp0) REVERT: m 20 ASP cc_start: 0.8284 (t70) cc_final: 0.8006 (t0) REVERT: m 128 GLU cc_start: 0.8021 (tt0) cc_final: 0.7772 (tm-30) REVERT: R 20 ASP cc_start: 0.7994 (t0) cc_final: 0.7789 (t0) REVERT: R 35 GLU cc_start: 0.8422 (OUTLIER) cc_final: 0.7991 (mm-30) REVERT: c 34 MET cc_start: 0.8784 (mtp) cc_final: 0.8523 (mtm) REVERT: c 128 GLU cc_start: 0.8579 (pt0) cc_final: 0.8321 (mt-10) REVERT: p 13 GLU cc_start: 0.8176 (OUTLIER) cc_final: 0.7952 (mm-30) REVERT: g 166 ARG cc_start: 0.6945 (tpt90) cc_final: 0.6604 (tpt90) REVERT: g 178 GLN cc_start: 0.8611 (mt0) cc_final: 0.8406 (mt0) REVERT: g 202 ARG cc_start: 0.6609 (mtp85) cc_final: 0.6262 (mtp85) REVERT: g 204 ASN cc_start: 0.6960 (m-40) cc_final: 0.6607 (m110) REVERT: g 291 LEU cc_start: 0.8228 (mp) cc_final: 0.7975 (mp) REVERT: d 31 VAL cc_start: 0.5418 (OUTLIER) cc_final: 0.5143 (m) REVERT: d 79 VAL cc_start: 0.4070 (t) cc_final: 0.3860 (m) REVERT: d 144 ILE cc_start: 0.6369 (OUTLIER) cc_final: 0.5984 (mt) REVERT: d 194 MET cc_start: 0.4089 (ttm) cc_final: 0.3524 (tpp) REVERT: d 212 LYS cc_start: 0.5234 (ttmm) cc_final: 0.4177 (tttt) REVERT: d 219 ILE cc_start: 0.7453 (OUTLIER) cc_final: 0.6618 (mt) REVERT: d 302 PHE cc_start: 0.7300 (t80) cc_final: 0.6995 (t80) REVERT: f 28 ILE cc_start: 0.7059 (mt) cc_final: 0.6754 (mt) REVERT: f 66 MET cc_start: 0.3551 (tpt) cc_final: 0.3040 (tpp) REVERT: f 91 ASP cc_start: 0.6494 (m-30) cc_final: 0.6150 (m-30) REVERT: f 105 LYS cc_start: 0.5924 (mmtt) cc_final: 0.5537 (mmmt) REVERT: f 152 LEU cc_start: 0.6770 (mt) cc_final: 0.6386 (tt) REVERT: f 166 ARG cc_start: 0.5334 (OUTLIER) cc_final: 0.4806 (tpm-80) REVERT: f 202 ARG cc_start: 0.6673 (mtt-85) cc_final: 0.6072 (mtm110) REVERT: f 228 GLU cc_start: 0.5900 (tp30) cc_final: 0.5644 (pp20) REVERT: f 244 ASP cc_start: 0.7543 (OUTLIER) cc_final: 0.7303 (t70) REVERT: e 35 GLU cc_start: 0.8469 (OUTLIER) cc_final: 0.8026 (mm-30) REVERT: e 120 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.7619 (tm-30) REVERT: h 118 ASP cc_start: 0.7822 (t0) cc_final: 0.7551 (t0) REVERT: h 139 LEU cc_start: 0.7499 (OUTLIER) cc_final: 0.7019 (mt) REVERT: j 104 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7062 (mp0) outliers start: 587 outliers final: 286 residues processed: 1390 average time/residue: 1.4079 time to fit residues: 2634.2290 Evaluate side-chains 1099 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 342 poor density : 757 time to evaluate : 6.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 118 ILE Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 223 VAL Chi-restraints excluded: chain D residue 227 THR Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 265 VAL Chi-restraints excluded: chain D residue 310 LYS Chi-restraints excluded: chain D residue 319 MET Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 112 THR Chi-restraints excluded: chain A residue 135 LYS Chi-restraints excluded: chain A residue 143 ILE Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 200 GLU Chi-restraints excluded: chain A residue 209 ILE Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 306 LYS Chi-restraints excluded: chain A residue 311 SER Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain C residue 9 ASN Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 121 LEU Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 185 LEU Chi-restraints excluded: chain C residue 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 244 ASP Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 33 LYS Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain a residue 91 SER Chi-restraints excluded: chain a residue 134 THR Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 4 MET Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 79 ILE Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain b residue 143 LEU Chi-restraints excluded: chain b residue 145 LEU Chi-restraints excluded: chain V residue 28 ILE Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 118 ILE Chi-restraints excluded: chain V residue 141 GLU Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 194 MET Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 245 THR Chi-restraints excluded: chain V residue 300 ILE Chi-restraints excluded: chain V residue 316 LEU Chi-restraints excluded: chain V residue 320 THR Chi-restraints excluded: chain M residue 31 VAL Chi-restraints excluded: chain M residue 66 MET Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 95 THR Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 148 THR Chi-restraints excluded: chain M residue 151 VAL Chi-restraints excluded: chain M residue 182 TYR Chi-restraints excluded: chain M residue 227 THR Chi-restraints excluded: chain M residue 248 ILE Chi-restraints excluded: chain M residue 298 VAL Chi-restraints excluded: chain M residue 306 LYS Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain S residue 101 LEU Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 256 VAL Chi-restraints excluded: chain S residue 295 ASP Chi-restraints excluded: chain S residue 314 VAL Chi-restraints excluded: chain S residue 320 THR Chi-restraints excluded: chain S residue 347 ASP Chi-restraints excluded: chain S residue 350 LEU Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 33 LYS Chi-restraints excluded: chain P residue 35 GLU Chi-restraints excluded: chain P residue 79 ILE Chi-restraints excluded: chain Y residue 79 ILE Chi-restraints excluded: chain Y residue 83 SER Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 134 VAL Chi-restraints excluded: chain n residue 139 LYS Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain W residue 25 ARG Chi-restraints excluded: chain W residue 28 ILE Chi-restraints excluded: chain W residue 40 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 152 LEU Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 211 ILE Chi-restraints excluded: chain W residue 299 GLU Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 31 VAL Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 112 THR Chi-restraints excluded: chain N residue 135 LYS Chi-restraints excluded: chain N residue 143 ILE Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 219 ILE Chi-restraints excluded: chain N residue 306 LYS Chi-restraints excluded: chain N residue 311 SER Chi-restraints excluded: chain N residue 314 VAL Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 166 ARG Chi-restraints excluded: chain T residue 176 LEU Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 212 LYS Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 320 THR Chi-restraints excluded: chain l residue 24 VAL Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 128 GLU Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain Q residue 24 VAL Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain Z residue 79 ILE Chi-restraints excluded: chain Z residue 83 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 VAL Chi-restraints excluded: chain o residue 145 LEU Chi-restraints excluded: chain I residue 28 ILE Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 118 ILE Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 227 THR Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 265 VAL Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 319 MET Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 31 VAL Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 112 THR Chi-restraints excluded: chain F residue 135 LYS Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 209 ILE Chi-restraints excluded: chain F residue 219 ILE Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 298 VAL Chi-restraints excluded: chain F residue 306 LYS Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 9 ASN Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 244 ASP Chi-restraints excluded: chain H residue 256 VAL Chi-restraints excluded: chain H residue 320 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 350 LEU Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 33 LYS Chi-restraints excluded: chain K residue 64 LEU Chi-restraints excluded: chain K residue 79 ILE Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 139 LEU Chi-restraints excluded: chain G residue 4 MET Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 79 ILE Chi-restraints excluded: chain G residue 120 GLU Chi-restraints excluded: chain G residue 139 LEU Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 13 GLU Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain L residue 143 LEU Chi-restraints excluded: chain X residue 28 ILE Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 107 VAL Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 141 GLU Chi-restraints excluded: chain X residue 148 THR Chi-restraints excluded: chain X residue 193 LYS Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 208 LEU Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 223 VAL Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 300 ILE Chi-restraints excluded: chain X residue 316 LEU Chi-restraints excluded: chain X residue 320 THR Chi-restraints excluded: chain O residue 31 VAL Chi-restraints excluded: chain O residue 66 MET Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 95 THR Chi-restraints excluded: chain O residue 112 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 151 VAL Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 227 THR Chi-restraints excluded: chain O residue 248 ILE Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 306 LYS Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 77 VAL Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 244 ASP Chi-restraints excluded: chain U residue 256 VAL Chi-restraints excluded: chain U residue 295 ASP Chi-restraints excluded: chain U residue 314 VAL Chi-restraints excluded: chain U residue 320 THR Chi-restraints excluded: chain U residue 347 ASP Chi-restraints excluded: chain U residue 350 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 64 LEU Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 33 LYS Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 79 ILE Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 83 SER Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 134 VAL Chi-restraints excluded: chain p residue 139 LYS Chi-restraints excluded: chain p residue 145 LEU Chi-restraints excluded: chain g residue 25 ARG Chi-restraints excluded: chain g residue 28 ILE Chi-restraints excluded: chain g residue 40 LEU Chi-restraints excluded: chain g residue 107 VAL Chi-restraints excluded: chain g residue 148 THR Chi-restraints excluded: chain g residue 152 LEU Chi-restraints excluded: chain g residue 160 VAL Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 299 GLU Chi-restraints excluded: chain g residue 300 ILE Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 42 GLU Chi-restraints excluded: chain d residue 88 THR Chi-restraints excluded: chain d residue 112 THR Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 144 ILE Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 219 ILE Chi-restraints excluded: chain d residue 306 LYS Chi-restraints excluded: chain d residue 311 SER Chi-restraints excluded: chain d residue 314 VAL Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 93 LEU Chi-restraints excluded: chain f residue 160 VAL Chi-restraints excluded: chain f residue 166 ARG Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 187 ASP Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 212 LYS Chi-restraints excluded: chain f residue 244 ASP Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain i residue 24 VAL Chi-restraints excluded: chain i residue 79 ILE Chi-restraints excluded: chain i residue 139 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 120 GLU Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 83 SER Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 134 VAL Chi-restraints excluded: chain j residue 145 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 178 optimal weight: 0.7980 chunk 290 optimal weight: 10.0000 chunk 834 optimal weight: 9.9990 chunk 2 optimal weight: 9.9990 chunk 797 optimal weight: 20.0000 chunk 321 optimal weight: 10.0000 chunk 374 optimal weight: 30.0000 chunk 872 optimal weight: 9.9990 chunk 118 optimal weight: 9.9990 chunk 936 optimal weight: 2.9990 chunk 693 optimal weight: 4.9990 overall best weight: 5.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 9 ASN D 204 ASN C 44 HIS C 140 HIS V 9 ASN V 178 GLN S 70 ASN n 84 ASN n 123 ASN Q 3 ASN I 9 ASN I 204 ASN X 9 ASN X 178 GLN U 70 ASN p 84 ASN p 123 ASN f 140 HIS e 3 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3922 r_free = 0.3922 target = 0.160184 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3512 r_free = 0.3512 target = 0.126852 restraints weight = 91884.247| |-----------------------------------------------------------------------------| r_work (start): 0.3510 rms_B_bonded: 1.43 r_work: 0.3217 rms_B_bonded: 2.27 restraints_weight: 0.5000 r_work: 0.3141 rms_B_bonded: 3.19 restraints_weight: 0.2500 r_work: 0.3061 rms_B_bonded: 4.64 restraints_weight: 0.1250 r_work (final): 0.3061 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7932 moved from start: 0.2173 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.066 77358 Z= 0.301 Angle : 0.679 9.347 104184 Z= 0.369 Chirality : 0.048 0.189 12330 Planarity : 0.005 0.088 13044 Dihedral : 6.818 59.767 10465 Min Nonbonded Distance : 2.417 Molprobity Statistics. All-atom Clashscore : 6.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.17 % Favored : 95.83 % Rotamer: Outliers : 7.00 % Allowed : 21.05 % Favored : 71.95 % 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 (0.08), residues: 9636 helix: 0.94 (0.10), residues: 2712 sheet: -0.03 (0.11), residues: 1866 loop : -1.54 (0.08), residues: 5058 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.003 TRP Q 119 HIS 0.007 0.002 HIS d 250 PHE 0.018 0.002 PHE g 146 TYR 0.020 0.002 TYR I 60 ARG 0.008 0.001 ARG F 22 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1418 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 595 poor density : 823 time to evaluate : 7.607 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: D 65 LEU cc_start: 0.7303 (OUTLIER) cc_final: 0.6989 (tp) REVERT: D 194 MET cc_start: 0.5667 (ttt) cc_final: 0.5348 (ttm) REVERT: D 202 ARG cc_start: 0.6772 (mtp85) cc_final: 0.6447 (mtp85) REVERT: D 353 GLU cc_start: 0.7672 (OUTLIER) cc_final: 0.7286 (mp0) REVERT: A 112 THR cc_start: 0.5259 (OUTLIER) cc_final: 0.4914 (m) REVERT: A 125 ASP cc_start: 0.6586 (t70) cc_final: 0.6265 (t0) REVERT: A 202 ARG cc_start: 0.5658 (mmt90) cc_final: 0.5418 (mtp180) REVERT: A 219 ILE cc_start: 0.7544 (OUTLIER) cc_final: 0.7006 (mt) REVERT: A 302 PHE cc_start: 0.7472 (t80) cc_final: 0.7139 (t80) REVERT: C 85 ASP cc_start: 0.3548 (OUTLIER) cc_final: 0.3141 (t70) REVERT: a 33 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8484 (ttmp) REVERT: a 35 GLU cc_start: 0.8626 (OUTLIER) cc_final: 0.8424 (mp0) REVERT: B 24 VAL cc_start: 0.8776 (OUTLIER) cc_final: 0.8003 (t) REVERT: B 35 GLU cc_start: 0.8389 (OUTLIER) cc_final: 0.7780 (mm-30) REVERT: B 120 GLU cc_start: 0.8425 (OUTLIER) cc_final: 0.7686 (tm-30) REVERT: E 139 LEU cc_start: 0.7232 (OUTLIER) cc_final: 0.6809 (mt) REVERT: b 131 GLU cc_start: 0.5503 (mm-30) cc_final: 0.5128 (mt-10) REVERT: V 15 LEU cc_start: 0.7052 (tp) cc_final: 0.6680 (mm) REVERT: V 141 GLU cc_start: 0.7128 (OUTLIER) cc_final: 0.6649 (mp0) REVERT: V 146 PHE cc_start: 0.7313 (t80) cc_final: 0.7024 (t80) REVERT: V 166 ARG cc_start: 0.6513 (tpt90) cc_final: 0.6138 (tpp-160) REVERT: V 194 MET cc_start: 0.6380 (OUTLIER) cc_final: 0.6162 (ttm) REVERT: V 202 ARG cc_start: 0.6330 (mtp85) cc_final: 0.5853 (mtp85) REVERT: V 316 LEU cc_start: 0.7146 (OUTLIER) cc_final: 0.6755 (mt) REVERT: V 346 GLU cc_start: 0.7508 (mt-10) cc_final: 0.7268 (mt-10) REVERT: M 3 ILE cc_start: 0.5299 (OUTLIER) cc_final: 0.4652 (tp) REVERT: M 31 VAL cc_start: 0.5753 (OUTLIER) cc_final: 0.5283 (m) REVERT: M 213 GLU cc_start: 0.3720 (OUTLIER) cc_final: 0.3216 (tm-30) REVERT: M 293 GLU cc_start: 0.7967 (OUTLIER) cc_final: 0.7161 (mp0) REVERT: S 30 MET cc_start: 0.4808 (tpt) cc_final: 0.3584 (tpt) REVERT: S 174 THR cc_start: 0.7571 (OUTLIER) cc_final: 0.7202 (t) REVERT: S 227 THR cc_start: 0.7902 (OUTLIER) cc_final: 0.7669 (m) REVERT: S 244 ASP cc_start: 0.7808 (OUTLIER) cc_final: 0.7598 (t0) REVERT: S 254 ARG cc_start: 0.8054 (tpp-160) cc_final: 0.7778 (tpp-160) REVERT: S 303 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6782 (mp0) REVERT: k 20 ASP cc_start: 0.8340 (t70) cc_final: 0.8057 (t0) REVERT: k 57 LYS cc_start: 0.8654 (OUTLIER) cc_final: 0.8130 (mmtt) REVERT: k 128 GLU cc_start: 0.8104 (tt0) cc_final: 0.7896 (tm-30) REVERT: P 20 ASP cc_start: 0.8009 (t0) cc_final: 0.7785 (t0) REVERT: P 35 GLU cc_start: 0.8380 (OUTLIER) cc_final: 0.7953 (mm-30) REVERT: P 57 LYS cc_start: 0.8501 (OUTLIER) cc_final: 0.8197 (tmtm) REVERT: P 135 GLU cc_start: 0.8187 (mm-30) cc_final: 0.7980 (mm-30) REVERT: Y 7 ARG cc_start: 0.6313 (ttm170) cc_final: 0.5789 (tpm170) REVERT: Y 118 ASP cc_start: 0.8009 (t0) cc_final: 0.7772 (t0) REVERT: Y 128 GLU cc_start: 0.8562 (pt0) cc_final: 0.8320 (mt-10) REVERT: n 13 GLU cc_start: 0.8236 (OUTLIER) cc_final: 0.7919 (mm-30) REVERT: W 87 GLN cc_start: 0.6737 (mm-40) cc_final: 0.6413 (mp10) REVERT: W 166 ARG cc_start: 0.6867 (tpt90) cc_final: 0.6656 (tpt90) REVERT: W 178 GLN cc_start: 0.8637 (mt0) cc_final: 0.8389 (mt0) REVERT: W 193 LYS cc_start: 0.5926 (OUTLIER) cc_final: 0.5634 (tmtm) REVERT: N 31 VAL cc_start: 0.5348 (OUTLIER) cc_final: 0.5035 (m) REVERT: N 79 VAL cc_start: 0.4291 (t) cc_final: 0.4004 (m) REVERT: N 135 LYS cc_start: 0.7349 (OUTLIER) cc_final: 0.7143 (mmmm) REVERT: N 144 ILE cc_start: 0.6429 (OUTLIER) cc_final: 0.5965 (mt) REVERT: N 188 VAL cc_start: 0.5903 (t) cc_final: 0.5453 (p) REVERT: N 212 LYS cc_start: 0.5172 (ttmm) cc_final: 0.4029 (tttt) REVERT: N 255 LYS cc_start: 0.8275 (OUTLIER) cc_final: 0.7800 (ttpp) REVERT: T 28 ILE cc_start: 0.6969 (mt) cc_final: 0.6547 (mt) REVERT: T 91 ASP cc_start: 0.6622 (m-30) cc_final: 0.6210 (m-30) REVERT: T 137 VAL cc_start: 0.6600 (t) cc_final: 0.6034 (p) REVERT: T 152 LEU cc_start: 0.6817 (mt) cc_final: 0.6328 (tt) REVERT: T 185 LEU cc_start: 0.6060 (OUTLIER) cc_final: 0.5497 (mp) REVERT: T 194 MET cc_start: 0.4421 (tpt) cc_final: 0.4210 (tpt) REVERT: T 202 ARG cc_start: 0.6614 (mtt-85) cc_final: 0.5968 (mtm110) REVERT: l 57 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.7905 (tmtt) REVERT: l 128 GLU cc_start: 0.7787 (OUTLIER) cc_final: 0.7521 (tm-30) REVERT: Q 35 GLU cc_start: 0.8575 (OUTLIER) cc_final: 0.8059 (mp0) REVERT: Q 120 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.7570 (tm-30) REVERT: Z 120 GLU cc_start: 0.9065 (tt0) cc_final: 0.8819 (tt0) REVERT: Z 139 LEU cc_start: 0.7489 (OUTLIER) cc_final: 0.7023 (mt) REVERT: o 16 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.8152 (tttp) REVERT: o 104 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7473 (mt-10) REVERT: I 194 MET cc_start: 0.5761 (ttt) cc_final: 0.5535 (ttm) REVERT: I 353 GLU cc_start: 0.7608 (OUTLIER) cc_final: 0.7235 (mt-10) REVERT: F 112 THR cc_start: 0.5295 (OUTLIER) cc_final: 0.4951 (m) REVERT: F 125 ASP cc_start: 0.6627 (t70) cc_final: 0.6319 (t0) REVERT: F 135 LYS cc_start: 0.7039 (OUTLIER) cc_final: 0.6503 (mmtp) REVERT: F 202 ARG cc_start: 0.5635 (mmt90) cc_final: 0.5390 (mtp180) REVERT: F 219 ILE cc_start: 0.7537 (OUTLIER) cc_final: 0.7005 (mt) REVERT: F 248 ILE cc_start: 0.8358 (OUTLIER) cc_final: 0.8150 (mp) REVERT: F 302 PHE cc_start: 0.7488 (t80) cc_final: 0.7147 (t80) REVERT: F 303 GLU cc_start: 0.7422 (OUTLIER) cc_final: 0.7114 (tp30) REVERT: H 81 GLU cc_start: 0.3369 (OUTLIER) cc_final: 0.2955 (pp20) REVERT: H 87 GLN cc_start: 0.6059 (mm110) cc_final: 0.5588 (mt0) REVERT: K 33 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8498 (ttmp) REVERT: G 24 VAL cc_start: 0.8784 (OUTLIER) cc_final: 0.8036 (t) REVERT: G 35 GLU cc_start: 0.8344 (OUTLIER) cc_final: 0.7734 (mm-30) REVERT: J 139 LEU cc_start: 0.7233 (OUTLIER) cc_final: 0.6814 (mt) REVERT: L 131 GLU cc_start: 0.5405 (mm-30) cc_final: 0.4974 (mt-10) REVERT: X 15 LEU cc_start: 0.7053 (tp) cc_final: 0.6645 (mm) REVERT: X 141 GLU cc_start: 0.7092 (OUTLIER) cc_final: 0.6622 (mp0) REVERT: X 146 PHE cc_start: 0.7314 (t80) cc_final: 0.7027 (t80) REVERT: X 166 ARG cc_start: 0.6558 (tpt90) cc_final: 0.6264 (tpt90) REVERT: X 194 MET cc_start: 0.6786 (OUTLIER) cc_final: 0.6443 (ttm) REVERT: X 202 ARG cc_start: 0.6348 (mtp85) cc_final: 0.5898 (mtp85) REVERT: X 316 LEU cc_start: 0.7142 (OUTLIER) cc_final: 0.6751 (mt) REVERT: X 322 GLN cc_start: 0.8284 (tt0) cc_final: 0.8079 (tt0) REVERT: X 346 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7267 (mt-10) REVERT: O 3 ILE cc_start: 0.5387 (OUTLIER) cc_final: 0.4708 (tp) REVERT: O 31 VAL cc_start: 0.5828 (OUTLIER) cc_final: 0.5283 (m) REVERT: O 213 GLU cc_start: 0.3711 (OUTLIER) cc_final: 0.3204 (tm-30) REVERT: O 293 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7123 (mp0) REVERT: U 100 TYR cc_start: 0.6719 (m-80) cc_final: 0.6185 (m-80) REVERT: U 174 THR cc_start: 0.7589 (OUTLIER) cc_final: 0.7220 (t) REVERT: U 227 THR cc_start: 0.7894 (OUTLIER) cc_final: 0.7659 (m) REVERT: U 244 ASP cc_start: 0.7782 (OUTLIER) cc_final: 0.7466 (m-30) REVERT: U 254 ARG cc_start: 0.8047 (tpp-160) cc_final: 0.7761 (tpp-160) REVERT: U 303 GLU cc_start: 0.6966 (mm-30) cc_final: 0.6751 (mp0) REVERT: m 20 ASP cc_start: 0.8310 (t70) cc_final: 0.8031 (t0) REVERT: m 57 LYS cc_start: 0.8670 (OUTLIER) cc_final: 0.8125 (mmtt) REVERT: m 128 GLU cc_start: 0.8071 (tt0) cc_final: 0.7851 (tm-30) REVERT: R 20 ASP cc_start: 0.8063 (t0) cc_final: 0.7853 (t0) REVERT: R 35 GLU cc_start: 0.8378 (OUTLIER) cc_final: 0.7945 (mm-30) REVERT: R 57 LYS cc_start: 0.8511 (OUTLIER) cc_final: 0.8190 (tmtm) REVERT: c 7 ARG cc_start: 0.6295 (ttm170) cc_final: 0.5773 (tpm170) REVERT: c 128 GLU cc_start: 0.8586 (pt0) cc_final: 0.8345 (mt-10) REVERT: p 13 GLU cc_start: 0.8207 (OUTLIER) cc_final: 0.7883 (mm-30) REVERT: g 87 GLN cc_start: 0.6702 (mm-40) cc_final: 0.6400 (mp10) REVERT: g 166 ARG cc_start: 0.6869 (tpt90) cc_final: 0.6349 (tpp-160) REVERT: g 178 GLN cc_start: 0.8625 (mt0) cc_final: 0.8378 (mt0) REVERT: g 291 LEU cc_start: 0.8122 (mp) cc_final: 0.7846 (mp) REVERT: d 31 VAL cc_start: 0.5380 (OUTLIER) cc_final: 0.5059 (m) REVERT: d 79 VAL cc_start: 0.4415 (t) cc_final: 0.4136 (m) REVERT: d 144 ILE cc_start: 0.6416 (OUTLIER) cc_final: 0.5952 (mt) REVERT: d 212 LYS cc_start: 0.5166 (ttmm) cc_final: 0.4028 (tttt) REVERT: d 255 LYS cc_start: 0.8268 (OUTLIER) cc_final: 0.7801 (ttpp) REVERT: f 28 ILE cc_start: 0.7104 (mt) cc_final: 0.6634 (mt) REVERT: f 57 ASN cc_start: 0.5975 (m-40) cc_final: 0.5756 (m-40) REVERT: f 66 MET cc_start: 0.3448 (tpt) cc_final: 0.2973 (tpp) REVERT: f 137 VAL cc_start: 0.6588 (t) cc_final: 0.6036 (p) REVERT: f 152 LEU cc_start: 0.6864 (mt) cc_final: 0.6353 (tt) REVERT: f 185 LEU cc_start: 0.6052 (OUTLIER) cc_final: 0.5500 (mp) REVERT: f 202 ARG cc_start: 0.6661 (mtt-85) cc_final: 0.6000 (mtm110) REVERT: f 244 ASP cc_start: 0.7569 (OUTLIER) cc_final: 0.7330 (t70) REVERT: i 33 LYS cc_start: 0.8653 (OUTLIER) cc_final: 0.8378 (tttt) REVERT: i 57 LYS cc_start: 0.8421 (OUTLIER) cc_final: 0.7973 (tmtt) REVERT: e 33 LYS cc_start: 0.8499 (OUTLIER) cc_final: 0.8111 (mtpm) REVERT: e 35 GLU cc_start: 0.8595 (OUTLIER) cc_final: 0.8313 (mm-30) REVERT: e 120 GLU cc_start: 0.8371 (OUTLIER) cc_final: 0.7628 (tm-30) REVERT: h 120 GLU cc_start: 0.9074 (tt0) cc_final: 0.8831 (tt0) REVERT: h 139 LEU cc_start: 0.7517 (OUTLIER) cc_final: 0.7053 (mt) REVERT: j 16 LYS cc_start: 0.8473 (OUTLIER) cc_final: 0.8155 (tttp) REVERT: j 104 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7474 (mt-10) outliers start: 595 outliers final: 317 residues processed: 1333 average time/residue: 1.4043 time to fit residues: 2525.3085 Evaluate side-chains 1127 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 393 poor density : 734 time to evaluate : 7.031 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 148 THR Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 227 THR Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 265 VAL Chi-restraints excluded: chain D residue 300 ILE Chi-restraints excluded: chain D residue 310 LYS Chi-restraints excluded: chain D residue 319 MET Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 112 THR Chi-restraints excluded: chain A residue 143 ILE Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 209 ILE Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 248 ILE Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 306 LYS Chi-restraints excluded: chain A residue 311 SER Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain C residue 9 ASN Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 121 LEU Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 185 LEU Chi-restraints excluded: chain C residue 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 230 THR Chi-restraints excluded: chain C residue 244 ASP Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 314 VAL Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 33 LYS Chi-restraints excluded: chain a residue 35 GLU Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain a residue 91 SER Chi-restraints excluded: chain a residue 134 THR Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 79 ILE Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 84 ASN Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 118 ILE Chi-restraints excluded: chain V residue 141 GLU Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 194 MET Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 245 THR Chi-restraints excluded: chain V residue 300 ILE Chi-restraints excluded: chain V residue 316 LEU Chi-restraints excluded: chain V residue 320 THR Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 31 VAL Chi-restraints excluded: chain M residue 66 MET Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 148 THR Chi-restraints excluded: chain M residue 151 VAL Chi-restraints excluded: chain M residue 159 SER Chi-restraints excluded: chain M residue 182 TYR Chi-restraints excluded: chain M residue 191 ILE Chi-restraints excluded: chain M residue 213 GLU Chi-restraints excluded: chain M residue 227 THR Chi-restraints excluded: chain M residue 293 GLU Chi-restraints excluded: chain M residue 298 VAL Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 74 LYS Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain S residue 101 LEU Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 227 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 256 VAL Chi-restraints excluded: chain S residue 317 SER Chi-restraints excluded: chain S residue 320 THR Chi-restraints excluded: chain S residue 347 ASP Chi-restraints excluded: chain S residue 350 LEU Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 57 LYS Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 33 LYS Chi-restraints excluded: chain P residue 35 GLU Chi-restraints excluded: chain P residue 57 LYS Chi-restraints excluded: chain P residue 79 ILE Chi-restraints excluded: chain Y residue 79 ILE Chi-restraints excluded: chain Y residue 83 SER Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 75 ARG Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 134 VAL Chi-restraints excluded: chain n residue 139 LYS Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain W residue 25 ARG Chi-restraints excluded: chain W residue 28 ILE Chi-restraints excluded: chain W residue 40 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 140 HIS Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 152 LEU Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 193 LYS Chi-restraints excluded: chain W residue 211 ILE Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 245 THR Chi-restraints excluded: chain W residue 299 GLU Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 31 VAL Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 112 THR Chi-restraints excluded: chain N residue 135 LYS Chi-restraints excluded: chain N residue 143 ILE Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 162 GLU Chi-restraints excluded: chain N residue 219 ILE Chi-restraints excluded: chain N residue 255 LYS Chi-restraints excluded: chain N residue 298 VAL Chi-restraints excluded: chain N residue 306 LYS Chi-restraints excluded: chain N residue 311 SER Chi-restraints excluded: chain N residue 321 LEU Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain T residue 121 LEU Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 150 ASP Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 166 ARG Chi-restraints excluded: chain T residue 176 LEU Chi-restraints excluded: chain T residue 185 LEU Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 209 ILE Chi-restraints excluded: chain T residue 212 LYS Chi-restraints excluded: chain T residue 230 THR Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 320 THR Chi-restraints excluded: chain l residue 24 VAL Chi-restraints excluded: chain l residue 57 LYS Chi-restraints excluded: chain l residue 64 LEU Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 128 GLU Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain Q residue 24 VAL Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Z residue 79 ILE Chi-restraints excluded: chain Z residue 83 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 16 LYS Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 VAL Chi-restraints excluded: chain o residue 145 LEU Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 148 THR Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 227 THR Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 265 VAL Chi-restraints excluded: chain I residue 300 ILE Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 319 MET Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 112 THR Chi-restraints excluded: chain F residue 135 LYS Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 151 VAL Chi-restraints excluded: chain F residue 200 GLU Chi-restraints excluded: chain F residue 219 ILE Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 298 VAL Chi-restraints excluded: chain F residue 303 GLU Chi-restraints excluded: chain F residue 306 LYS Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 9 ASN Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 81 GLU Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 230 THR Chi-restraints excluded: chain H residue 244 ASP Chi-restraints excluded: chain H residue 252 ASP Chi-restraints excluded: chain H residue 256 VAL Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 320 THR Chi-restraints excluded: chain H residue 350 LEU Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 33 LYS Chi-restraints excluded: chain K residue 64 LEU Chi-restraints excluded: chain K residue 79 ILE Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 139 LEU Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 79 ILE Chi-restraints excluded: chain G residue 139 LEU Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 83 SER Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 13 GLU Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 84 ASN Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain X residue 28 ILE Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 107 VAL Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 141 GLU Chi-restraints excluded: chain X residue 148 THR Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 223 VAL Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 316 LEU Chi-restraints excluded: chain X residue 320 THR Chi-restraints excluded: chain O residue 3 ILE Chi-restraints excluded: chain O residue 31 VAL Chi-restraints excluded: chain O residue 66 MET Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 112 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 213 GLU Chi-restraints excluded: chain O residue 227 THR Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 74 LYS Chi-restraints excluded: chain U residue 77 VAL Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 227 THR Chi-restraints excluded: chain U residue 244 ASP Chi-restraints excluded: chain U residue 256 VAL Chi-restraints excluded: chain U residue 317 SER Chi-restraints excluded: chain U residue 320 THR Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 347 ASP Chi-restraints excluded: chain U residue 350 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 57 LYS Chi-restraints excluded: chain m residue 64 LEU Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 33 LYS Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 57 LYS Chi-restraints excluded: chain R residue 79 ILE Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 83 SER Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 75 ARG Chi-restraints excluded: chain p residue 134 VAL Chi-restraints excluded: chain p residue 139 LYS Chi-restraints excluded: chain p residue 145 LEU Chi-restraints excluded: chain g residue 25 ARG Chi-restraints excluded: chain g residue 40 LEU Chi-restraints excluded: chain g residue 107 VAL Chi-restraints excluded: chain g residue 140 HIS Chi-restraints excluded: chain g residue 148 THR Chi-restraints excluded: chain g residue 152 LEU Chi-restraints excluded: chain g residue 160 VAL Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 245 THR Chi-restraints excluded: chain g residue 299 GLU Chi-restraints excluded: chain g residue 300 ILE Chi-restraints excluded: chain g residue 319 MET Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 42 GLU Chi-restraints excluded: chain d residue 88 THR Chi-restraints excluded: chain d residue 112 THR Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 144 ILE Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 219 ILE Chi-restraints excluded: chain d residue 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 311 SER Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 93 LEU Chi-restraints excluded: chain f residue 121 LEU Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain f residue 150 ASP Chi-restraints excluded: chain f residue 160 VAL Chi-restraints excluded: chain f residue 166 ARG Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 185 LEU Chi-restraints excluded: chain f residue 187 ASP Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 ILE Chi-restraints excluded: chain f residue 212 LYS Chi-restraints excluded: chain f residue 230 THR Chi-restraints excluded: chain f residue 244 ASP Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain i residue 24 VAL Chi-restraints excluded: chain i residue 33 LYS Chi-restraints excluded: chain i residue 57 LYS Chi-restraints excluded: chain i residue 64 LEU Chi-restraints excluded: chain i residue 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain i residue 134 THR Chi-restraints excluded: chain i residue 139 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 120 GLU Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 83 SER Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 134 VAL Chi-restraints excluded: chain j residue 145 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 467 optimal weight: 4.9990 chunk 16 optimal weight: 20.0000 chunk 123 optimal weight: 0.5980 chunk 805 optimal weight: 4.9990 chunk 279 optimal weight: 1.9990 chunk 62 optimal weight: 10.0000 chunk 434 optimal weight: 10.0000 chunk 772 optimal weight: 10.0000 chunk 92 optimal weight: 10.0000 chunk 865 optimal weight: 9.9990 chunk 305 optimal weight: 6.9990 overall best weight: 3.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 140 HIS V 178 GLN W 9 ASN Q 8 ASN I 140 HIS L 84 ASN X 178 GLN e 8 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3934 r_free = 0.3934 target = 0.160739 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3529 r_free = 0.3529 target = 0.127709 restraints weight = 92006.242| |-----------------------------------------------------------------------------| r_work (start): 0.3525 rms_B_bonded: 1.43 r_work: 0.3223 rms_B_bonded: 2.15 restraints_weight: 0.5000 r_work: 0.3116 rms_B_bonded: 3.55 restraints_weight: 0.2500 r_work (final): 0.3116 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7884 moved from start: 0.2300 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 77358 Z= 0.225 Angle : 0.600 10.306 104184 Z= 0.326 Chirality : 0.045 0.182 12330 Planarity : 0.004 0.075 13044 Dihedral : 6.447 59.723 10442 Min Nonbonded Distance : 2.453 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.03 % Favored : 95.97 % Rotamer: Outliers : 6.46 % Allowed : 22.43 % Favored : 71.10 % 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: -0.69 (0.08), residues: 9636 helix: 1.16 (0.10), residues: 2712 sheet: -0.09 (0.11), residues: 1926 loop : -1.57 (0.08), residues: 4998 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP R 119 HIS 0.006 0.001 HIS A 250 PHE 0.015 0.002 PHE W 146 TYR 0.021 0.002 TYR I 60 ARG 0.006 0.001 ARG d 22 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1336 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 549 poor density : 787 time to evaluate : 8.906 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: D 65 LEU cc_start: 0.7344 (OUTLIER) cc_final: 0.7085 (tp) REVERT: D 141 GLU cc_start: 0.7037 (OUTLIER) cc_final: 0.6539 (mp0) REVERT: D 194 MET cc_start: 0.5888 (ttt) cc_final: 0.5616 (ttm) REVERT: D 353 GLU cc_start: 0.7588 (OUTLIER) cc_final: 0.7203 (mp0) REVERT: A 30 MET cc_start: 0.5280 (OUTLIER) cc_final: 0.3781 (mmm) REVERT: A 125 ASP cc_start: 0.6493 (t70) cc_final: 0.6287 (t0) REVERT: A 219 ILE cc_start: 0.7331 (OUTLIER) cc_final: 0.6669 (mt) REVERT: A 254 ARG cc_start: 0.8229 (ttt-90) cc_final: 0.7911 (ttt-90) REVERT: A 326 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.6501 (mp0) REVERT: C 85 ASP cc_start: 0.3574 (OUTLIER) cc_final: 0.3206 (t70) REVERT: B 24 VAL cc_start: 0.8720 (OUTLIER) cc_final: 0.8020 (t) REVERT: B 35 GLU cc_start: 0.8235 (OUTLIER) cc_final: 0.7632 (mm-30) REVERT: E 7 ARG cc_start: 0.6786 (ttt90) cc_final: 0.6136 (tpm170) REVERT: E 139 LEU cc_start: 0.6846 (OUTLIER) cc_final: 0.6413 (mt) REVERT: b 131 GLU cc_start: 0.5262 (mm-30) cc_final: 0.4891 (mt-10) REVERT: V 15 LEU cc_start: 0.7072 (tp) cc_final: 0.6703 (mm) REVERT: V 141 GLU cc_start: 0.7049 (OUTLIER) cc_final: 0.6559 (mp0) REVERT: V 146 PHE cc_start: 0.7322 (t80) cc_final: 0.7053 (t80) REVERT: V 202 ARG cc_start: 0.6205 (mtp85) cc_final: 0.5782 (mtp85) REVERT: V 316 LEU cc_start: 0.7142 (OUTLIER) cc_final: 0.6778 (mt) REVERT: M 3 ILE cc_start: 0.5425 (OUTLIER) cc_final: 0.4722 (tp) REVERT: M 31 VAL cc_start: 0.5689 (OUTLIER) cc_final: 0.5195 (m) REVERT: M 65 LEU cc_start: 0.5535 (tt) cc_final: 0.4747 (mt) REVERT: M 213 GLU cc_start: 0.3625 (OUTLIER) cc_final: 0.3157 (tm-30) REVERT: M 248 ILE cc_start: 0.8395 (OUTLIER) cc_final: 0.8031 (mm) REVERT: S 30 MET cc_start: 0.4348 (tpt) cc_final: 0.3697 (tpt) REVERT: S 65 LEU cc_start: 0.6680 (OUTLIER) cc_final: 0.6358 (mp) REVERT: S 74 LYS cc_start: 0.6478 (OUTLIER) cc_final: 0.6227 (tmmm) REVERT: S 96 LYS cc_start: 0.4956 (mppt) cc_final: 0.4448 (tppt) REVERT: S 166 ARG cc_start: 0.5747 (OUTLIER) cc_final: 0.2668 (tmt170) REVERT: S 190 ASP cc_start: 0.7449 (t70) cc_final: 0.7230 (t0) REVERT: S 244 ASP cc_start: 0.7717 (OUTLIER) cc_final: 0.7494 (t0) REVERT: S 254 ARG cc_start: 0.8052 (tpp-160) cc_final: 0.7828 (tpp-160) REVERT: S 303 GLU cc_start: 0.6950 (mm-30) cc_final: 0.6717 (mp0) REVERT: k 20 ASP cc_start: 0.8276 (t70) cc_final: 0.8018 (t0) REVERT: k 57 LYS cc_start: 0.8544 (OUTLIER) cc_final: 0.8064 (mmtt) REVERT: k 128 GLU cc_start: 0.7904 (tt0) cc_final: 0.7700 (tm-30) REVERT: P 20 ASP cc_start: 0.7922 (t0) cc_final: 0.7702 (t0) REVERT: P 35 GLU cc_start: 0.8258 (OUTLIER) cc_final: 0.7804 (mm-30) REVERT: Y 7 ARG cc_start: 0.6306 (ttm170) cc_final: 0.5841 (tpm170) REVERT: n 13 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7881 (mm-30) REVERT: n 30 VAL cc_start: 0.8140 (OUTLIER) cc_final: 0.7906 (m) REVERT: n 96 ARG cc_start: 0.8342 (OUTLIER) cc_final: 0.7953 (ttt180) REVERT: W 87 GLN cc_start: 0.6784 (mm-40) cc_final: 0.6470 (mp10) REVERT: W 166 ARG cc_start: 0.6775 (tpt90) cc_final: 0.6553 (tpt90) REVERT: W 193 LYS cc_start: 0.5974 (OUTLIER) cc_final: 0.5613 (tmtm) REVERT: W 202 ARG cc_start: 0.6560 (mtp85) cc_final: 0.6339 (mtp85) REVERT: N 31 VAL cc_start: 0.5385 (OUTLIER) cc_final: 0.5036 (m) REVERT: N 79 VAL cc_start: 0.4366 (t) cc_final: 0.4123 (m) REVERT: N 135 LYS cc_start: 0.7173 (OUTLIER) cc_final: 0.6922 (mmmm) REVERT: N 143 ILE cc_start: 0.6617 (OUTLIER) cc_final: 0.6092 (tp) REVERT: N 188 VAL cc_start: 0.5891 (t) cc_final: 0.5433 (p) REVERT: N 191 ILE cc_start: 0.5674 (OUTLIER) cc_final: 0.5370 (mm) REVERT: N 255 LYS cc_start: 0.8201 (OUTLIER) cc_final: 0.7750 (ttpp) REVERT: T 28 ILE cc_start: 0.6985 (mt) cc_final: 0.6669 (mt) REVERT: T 185 LEU cc_start: 0.5967 (OUTLIER) cc_final: 0.5606 (mp) REVERT: T 202 ARG cc_start: 0.6432 (mtt-85) cc_final: 0.5820 (mtm110) REVERT: T 228 GLU cc_start: 0.5752 (OUTLIER) cc_final: 0.5429 (pp20) REVERT: T 319 MET cc_start: 0.6270 (mtt) cc_final: 0.6017 (mtt) REVERT: l 33 LYS cc_start: 0.8668 (OUTLIER) cc_final: 0.8386 (tttt) REVERT: l 57 LYS cc_start: 0.8278 (OUTLIER) cc_final: 0.7828 (tmtt) REVERT: l 128 GLU cc_start: 0.7626 (OUTLIER) cc_final: 0.7216 (tm-30) REVERT: Q 35 GLU cc_start: 0.8507 (OUTLIER) cc_final: 0.8019 (mp0) REVERT: Q 57 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7697 (mtpt) REVERT: Z 139 LEU cc_start: 0.7207 (OUTLIER) cc_final: 0.6701 (mt) REVERT: o 16 LYS cc_start: 0.8434 (OUTLIER) cc_final: 0.8103 (tttp) REVERT: o 104 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7420 (mt-10) REVERT: I 141 GLU cc_start: 0.7049 (OUTLIER) cc_final: 0.6545 (mp0) REVERT: I 194 MET cc_start: 0.5934 (ttt) cc_final: 0.5682 (ttm) REVERT: I 353 GLU cc_start: 0.7506 (OUTLIER) cc_final: 0.7117 (mt-10) REVERT: F 30 MET cc_start: 0.5307 (OUTLIER) cc_final: 0.3789 (mmm) REVERT: F 31 VAL cc_start: 0.5529 (OUTLIER) cc_final: 0.5123 (m) REVERT: F 125 ASP cc_start: 0.6530 (t70) cc_final: 0.6328 (t0) REVERT: F 219 ILE cc_start: 0.7314 (OUTLIER) cc_final: 0.6651 (mt) REVERT: F 248 ILE cc_start: 0.8250 (OUTLIER) cc_final: 0.8047 (mp) REVERT: F 254 ARG cc_start: 0.8219 (ttt-90) cc_final: 0.7905 (ttt-90) REVERT: F 302 PHE cc_start: 0.7461 (t80) cc_final: 0.7111 (t80) REVERT: F 326 GLU cc_start: 0.7588 (OUTLIER) cc_final: 0.6591 (mp0) REVERT: H 81 GLU cc_start: 0.3372 (OUTLIER) cc_final: 0.2957 (pp20) REVERT: H 87 GLN cc_start: 0.6165 (mm110) cc_final: 0.5695 (mt0) REVERT: G 24 VAL cc_start: 0.8702 (OUTLIER) cc_final: 0.8005 (t) REVERT: G 35 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7563 (mm-30) REVERT: G 120 GLU cc_start: 0.8360 (OUTLIER) cc_final: 0.7502 (tm-30) REVERT: J 7 ARG cc_start: 0.6749 (ttt90) cc_final: 0.6108 (tpm170) REVERT: J 139 LEU cc_start: 0.6822 (OUTLIER) cc_final: 0.6385 (mt) REVERT: L 131 GLU cc_start: 0.5296 (mm-30) cc_final: 0.4784 (mt-10) REVERT: X 15 LEU cc_start: 0.7066 (tp) cc_final: 0.6673 (mm) REVERT: X 141 GLU cc_start: 0.7052 (OUTLIER) cc_final: 0.6547 (mp0) REVERT: X 194 MET cc_start: 0.6628 (OUTLIER) cc_final: 0.6329 (ttm) REVERT: X 202 ARG cc_start: 0.6238 (mtp85) cc_final: 0.5826 (mtp85) REVERT: X 316 LEU cc_start: 0.7126 (OUTLIER) cc_final: 0.6765 (mt) REVERT: X 322 GLN cc_start: 0.8215 (tt0) cc_final: 0.8011 (tt0) REVERT: O 31 VAL cc_start: 0.5821 (OUTLIER) cc_final: 0.5265 (m) REVERT: O 65 LEU cc_start: 0.5562 (tt) cc_final: 0.4768 (mt) REVERT: O 213 GLU cc_start: 0.3626 (OUTLIER) cc_final: 0.3150 (tm-30) REVERT: O 241 LYS cc_start: 0.7094 (OUTLIER) cc_final: 0.6818 (ttmm) REVERT: O 248 ILE cc_start: 0.8396 (OUTLIER) cc_final: 0.8037 (mm) REVERT: U 30 MET cc_start: 0.4238 (tpt) cc_final: 0.3438 (tpt) REVERT: U 65 LEU cc_start: 0.6701 (OUTLIER) cc_final: 0.6358 (mp) REVERT: U 74 LYS cc_start: 0.6471 (OUTLIER) cc_final: 0.6212 (tmmm) REVERT: U 100 TYR cc_start: 0.6713 (m-80) cc_final: 0.6266 (m-80) REVERT: U 166 ARG cc_start: 0.5753 (OUTLIER) cc_final: 0.2673 (tmt170) REVERT: U 190 ASP cc_start: 0.7481 (t70) cc_final: 0.7263 (t0) REVERT: U 254 ARG cc_start: 0.8044 (tpp-160) cc_final: 0.7435 (ttp80) REVERT: U 303 GLU cc_start: 0.6931 (mm-30) cc_final: 0.6705 (mp0) REVERT: m 20 ASP cc_start: 0.8271 (t70) cc_final: 0.7992 (t0) REVERT: m 57 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8068 (mmtt) REVERT: R 20 ASP cc_start: 0.7996 (t0) cc_final: 0.7789 (t0) REVERT: R 35 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7812 (mm-30) REVERT: R 57 LYS cc_start: 0.8465 (OUTLIER) cc_final: 0.8157 (tmtm) REVERT: c 7 ARG cc_start: 0.6302 (ttm170) cc_final: 0.5849 (tpm170) REVERT: p 13 GLU cc_start: 0.8125 (OUTLIER) cc_final: 0.7871 (mm-30) REVERT: p 96 ARG cc_start: 0.8351 (OUTLIER) cc_final: 0.7964 (ttt180) REVERT: p 102 LYS cc_start: 0.8641 (pttm) cc_final: 0.8350 (ttpp) REVERT: g 59 GLU cc_start: 0.5347 (OUTLIER) cc_final: 0.5097 (pt0) REVERT: g 87 GLN cc_start: 0.6793 (mm-40) cc_final: 0.6492 (mp10) REVERT: g 166 ARG cc_start: 0.6749 (tpt90) cc_final: 0.6525 (tpt90) REVERT: g 193 LYS cc_start: 0.6016 (OUTLIER) cc_final: 0.5691 (tmtm) REVERT: g 202 ARG cc_start: 0.6485 (mtp85) cc_final: 0.6173 (mtp85) REVERT: g 291 LEU cc_start: 0.8055 (mp) cc_final: 0.7774 (mp) REVERT: d 31 VAL cc_start: 0.5403 (OUTLIER) cc_final: 0.5035 (m) REVERT: d 79 VAL cc_start: 0.4341 (t) cc_final: 0.4049 (m) REVERT: d 143 ILE cc_start: 0.6639 (OUTLIER) cc_final: 0.6102 (tp) REVERT: d 191 ILE cc_start: 0.5710 (OUTLIER) cc_final: 0.5350 (mm) REVERT: d 255 LYS cc_start: 0.8166 (OUTLIER) cc_final: 0.7715 (ttpp) REVERT: f 28 ILE cc_start: 0.7068 (mt) cc_final: 0.6655 (mt) REVERT: f 66 MET cc_start: 0.3203 (tpt) cc_final: 0.2826 (tpp) REVERT: f 105 LYS cc_start: 0.5853 (mmtt) cc_final: 0.5585 (mmmt) REVERT: f 110 ASP cc_start: 0.4360 (t0) cc_final: 0.3946 (t0) REVERT: f 166 ARG cc_start: 0.5289 (OUTLIER) cc_final: 0.5029 (ttm-80) REVERT: f 185 LEU cc_start: 0.5962 (OUTLIER) cc_final: 0.5621 (mp) REVERT: f 202 ARG cc_start: 0.6616 (mtt-85) cc_final: 0.5909 (mtm110) REVERT: f 228 GLU cc_start: 0.5775 (OUTLIER) cc_final: 0.5427 (pp20) REVERT: f 319 MET cc_start: 0.6281 (mtt) cc_final: 0.6037 (mtt) REVERT: i 57 LYS cc_start: 0.8250 (OUTLIER) cc_final: 0.7810 (tmtt) REVERT: e 35 GLU cc_start: 0.8545 (OUTLIER) cc_final: 0.8017 (mp0) REVERT: e 120 GLU cc_start: 0.8402 (OUTLIER) cc_final: 0.7566 (tm-30) REVERT: h 31 GLN cc_start: 0.8520 (tt0) cc_final: 0.8258 (tm-30) REVERT: h 139 LEU cc_start: 0.7172 (OUTLIER) cc_final: 0.6678 (mt) REVERT: j 16 LYS cc_start: 0.8429 (OUTLIER) cc_final: 0.8097 (tttp) REVERT: j 104 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7413 (mt-10) outliers start: 549 outliers final: 297 residues processed: 1257 average time/residue: 1.3966 time to fit residues: 2373.3927 Evaluate side-chains 1093 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 380 poor density : 713 time to evaluate : 7.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 223 VAL Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 265 VAL Chi-restraints excluded: chain D residue 300 ILE Chi-restraints excluded: chain D residue 310 LYS Chi-restraints excluded: chain D residue 319 MET Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain A residue 30 MET Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 143 ILE Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 200 GLU Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 248 ILE Chi-restraints excluded: chain A residue 311 SER Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 326 GLU Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain C residue 9 ASN Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 211 ILE Chi-restraints excluded: chain C residue 230 THR Chi-restraints excluded: chain C residue 244 ASP Chi-restraints excluded: chain C residue 252 ASP Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 314 VAL Chi-restraints excluded: chain C residue 319 MET Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain a residue 134 THR Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 84 ASN Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 118 ILE Chi-restraints excluded: chain V residue 141 GLU Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 300 ILE Chi-restraints excluded: chain V residue 316 LEU Chi-restraints excluded: chain V residue 320 THR Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 31 VAL Chi-restraints excluded: chain M residue 66 MET Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 148 THR Chi-restraints excluded: chain M residue 182 TYR Chi-restraints excluded: chain M residue 191 ILE Chi-restraints excluded: chain M residue 213 GLU Chi-restraints excluded: chain M residue 248 ILE Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 65 LEU Chi-restraints excluded: chain S residue 74 LYS Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain S residue 101 LEU Chi-restraints excluded: chain S residue 121 LEU Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 166 ARG Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 256 VAL Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 295 ASP Chi-restraints excluded: chain S residue 314 VAL Chi-restraints excluded: chain S residue 320 THR Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain S residue 350 LEU Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 57 LYS Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 SER Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 33 LYS Chi-restraints excluded: chain P residue 35 GLU Chi-restraints excluded: chain P residue 69 SER Chi-restraints excluded: chain P residue 79 ILE Chi-restraints excluded: chain P residue 139 LEU Chi-restraints excluded: chain Y residue 83 SER Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 30 VAL Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 84 ASN Chi-restraints excluded: chain n residue 96 ARG Chi-restraints excluded: chain n residue 134 VAL Chi-restraints excluded: chain n residue 139 LYS Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain W residue 40 LEU Chi-restraints excluded: chain W residue 140 HIS Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 193 LYS Chi-restraints excluded: chain W residue 211 ILE Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 244 ASP Chi-restraints excluded: chain W residue 245 THR Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 299 GLU Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 31 VAL Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 112 THR Chi-restraints excluded: chain N residue 135 LYS Chi-restraints excluded: chain N residue 143 ILE Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 162 GLU Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain N residue 219 ILE Chi-restraints excluded: chain N residue 255 LYS Chi-restraints excluded: chain N residue 298 VAL Chi-restraints excluded: chain N residue 331 SER Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 166 ARG Chi-restraints excluded: chain T residue 176 LEU Chi-restraints excluded: chain T residue 185 LEU Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 209 ILE Chi-restraints excluded: chain T residue 227 THR Chi-restraints excluded: chain T residue 228 GLU Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 320 THR Chi-restraints excluded: chain l residue 4 MET Chi-restraints excluded: chain l residue 24 VAL Chi-restraints excluded: chain l residue 33 LYS Chi-restraints excluded: chain l residue 57 LYS Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 128 GLU Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain Q residue 24 VAL Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 57 LYS Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Z residue 59 LYS Chi-restraints excluded: chain Z residue 79 ILE Chi-restraints excluded: chain Z residue 83 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain o residue 16 LYS Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 VAL Chi-restraints excluded: chain o residue 145 LEU Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 265 VAL Chi-restraints excluded: chain I residue 300 ILE Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 319 MET Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 30 MET Chi-restraints excluded: chain F residue 31 VAL Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 200 GLU Chi-restraints excluded: chain F residue 209 ILE Chi-restraints excluded: chain F residue 219 ILE Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 319 MET Chi-restraints excluded: chain F residue 326 GLU Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 9 ASN Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 81 GLU Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 230 THR Chi-restraints excluded: chain H residue 244 ASP Chi-restraints excluded: chain H residue 252 ASP Chi-restraints excluded: chain H residue 256 VAL Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 320 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 350 LEU Chi-restraints excluded: chain K residue 4 MET Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 59 LYS Chi-restraints excluded: chain K residue 64 LEU Chi-restraints excluded: chain K residue 79 ILE Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 139 LEU Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 120 GLU Chi-restraints excluded: chain G residue 139 LEU Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 83 SER Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 13 GLU Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 85 ASP Chi-restraints excluded: chain X residue 107 VAL Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 141 GLU Chi-restraints excluded: chain X residue 148 THR Chi-restraints excluded: chain X residue 193 LYS Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 316 LEU Chi-restraints excluded: chain X residue 320 THR Chi-restraints excluded: chain O residue 31 VAL Chi-restraints excluded: chain O residue 66 MET Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 112 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 213 GLU Chi-restraints excluded: chain O residue 241 LYS Chi-restraints excluded: chain O residue 248 ILE Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 65 LEU Chi-restraints excluded: chain U residue 74 LYS Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 121 LEU Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 166 ARG Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 244 ASP Chi-restraints excluded: chain U residue 256 VAL Chi-restraints excluded: chain U residue 295 ASP Chi-restraints excluded: chain U residue 314 VAL Chi-restraints excluded: chain U residue 320 THR Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 350 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 57 LYS Chi-restraints excluded: chain m residue 64 LEU Chi-restraints excluded: chain m residue 69 SER Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 33 LYS Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 57 LYS Chi-restraints excluded: chain R residue 69 SER Chi-restraints excluded: chain R residue 79 ILE Chi-restraints excluded: chain R residue 139 LEU Chi-restraints excluded: chain c residue 83 SER Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 84 ASN Chi-restraints excluded: chain p residue 96 ARG Chi-restraints excluded: chain p residue 134 VAL Chi-restraints excluded: chain p residue 139 LYS Chi-restraints excluded: chain p residue 145 LEU Chi-restraints excluded: chain g residue 25 ARG Chi-restraints excluded: chain g residue 40 LEU Chi-restraints excluded: chain g residue 59 GLU Chi-restraints excluded: chain g residue 160 VAL Chi-restraints excluded: chain g residue 193 LYS Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 244 ASP Chi-restraints excluded: chain g residue 245 THR Chi-restraints excluded: chain g residue 298 VAL Chi-restraints excluded: chain g residue 299 GLU Chi-restraints excluded: chain g residue 300 ILE Chi-restraints excluded: chain g residue 319 MET Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 42 GLU Chi-restraints excluded: chain d residue 112 THR Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 191 ILE Chi-restraints excluded: chain d residue 219 ILE Chi-restraints excluded: chain d residue 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 311 SER Chi-restraints excluded: chain d residue 321 LEU Chi-restraints excluded: chain d residue 331 SER Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 93 LEU Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain f residue 160 VAL Chi-restraints excluded: chain f residue 166 ARG Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 185 LEU Chi-restraints excluded: chain f residue 187 ASP Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 ILE Chi-restraints excluded: chain f residue 227 THR Chi-restraints excluded: chain f residue 228 GLU Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 24 VAL Chi-restraints excluded: chain i residue 57 LYS Chi-restraints excluded: chain i residue 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain i residue 139 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 120 GLU Chi-restraints excluded: chain e residue 134 THR Chi-restraints excluded: chain h residue 59 LYS Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 83 SER Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 134 VAL Chi-restraints excluded: chain j residue 145 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 254 optimal weight: 10.0000 chunk 516 optimal weight: 10.0000 chunk 666 optimal weight: 9.9990 chunk 51 optimal weight: 10.0000 chunk 685 optimal weight: 20.0000 chunk 613 optimal weight: 20.0000 chunk 165 optimal weight: 5.9990 chunk 947 optimal weight: 8.9990 chunk 605 optimal weight: 5.9990 chunk 336 optimal weight: 4.9990 chunk 650 optimal weight: 5.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 116 ASN A 204 ASN V 178 GLN n 84 ASN W 178 GLN F 204 ASN X 178 GLN O 238 GLN g 178 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3914 r_free = 0.3914 target = 0.159647 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.126823 restraints weight = 90692.204| |-----------------------------------------------------------------------------| r_work (start): 0.3508 rms_B_bonded: 1.41 r_work: 0.3182 rms_B_bonded: 2.03 restraints_weight: 0.5000 r_work: 0.3047 rms_B_bonded: 4.18 restraints_weight: 0.2500 r_work (final): 0.3047 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7949 moved from start: 0.2577 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 77358 Z= 0.325 Angle : 0.697 9.445 104184 Z= 0.379 Chirality : 0.048 0.192 12330 Planarity : 0.005 0.090 13044 Dihedral : 6.771 59.959 10425 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 6.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.64 % Favored : 95.36 % Rotamer: Outliers : 7.40 % Allowed : 22.36 % Favored : 70.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.93 (0.08), residues: 9636 helix: 0.92 (0.10), residues: 2676 sheet: -0.25 (0.11), residues: 1890 loop : -1.67 (0.08), residues: 5070 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRP h 119 HIS 0.008 0.002 HIS d 250 PHE 0.025 0.002 PHE W 146 TYR 0.025 0.002 TYR W 60 ARG 0.008 0.001 ARG M 22 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1364 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 629 poor density : 735 time to evaluate : 7.147 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: D 65 LEU cc_start: 0.7466 (OUTLIER) cc_final: 0.7255 (tp) REVERT: D 141 GLU cc_start: 0.7237 (OUTLIER) cc_final: 0.6794 (mp0) REVERT: D 194 MET cc_start: 0.5784 (ttt) cc_final: 0.5466 (ttm) REVERT: D 353 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7333 (mp0) REVERT: A 30 MET cc_start: 0.5386 (OUTLIER) cc_final: 0.3936 (mmm) REVERT: A 125 ASP cc_start: 0.6606 (t70) cc_final: 0.6293 (m-30) REVERT: A 326 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.6546 (mp0) REVERT: C 85 ASP cc_start: 0.3671 (OUTLIER) cc_final: 0.3309 (t70) REVERT: C 166 ARG cc_start: 0.5418 (OUTLIER) cc_final: 0.3893 (tmt170) REVERT: B 24 VAL cc_start: 0.8762 (OUTLIER) cc_final: 0.8070 (t) REVERT: B 35 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7722 (mm-30) REVERT: B 120 GLU cc_start: 0.8431 (OUTLIER) cc_final: 0.7702 (tm-30) REVERT: E 7 ARG cc_start: 0.6675 (OUTLIER) cc_final: 0.6010 (tpm170) REVERT: E 139 LEU cc_start: 0.7333 (OUTLIER) cc_final: 0.6878 (mt) REVERT: b 131 GLU cc_start: 0.5229 (mm-30) cc_final: 0.4845 (mt-10) REVERT: V 15 LEU cc_start: 0.7192 (tp) cc_final: 0.6751 (mm) REVERT: V 141 GLU cc_start: 0.7151 (OUTLIER) cc_final: 0.6729 (mp0) REVERT: V 146 PHE cc_start: 0.7376 (t80) cc_final: 0.7091 (t80) REVERT: V 202 ARG cc_start: 0.6378 (mtp85) cc_final: 0.6021 (mtp85) REVERT: V 316 LEU cc_start: 0.7099 (OUTLIER) cc_final: 0.6690 (mt) REVERT: M 3 ILE cc_start: 0.5791 (OUTLIER) cc_final: 0.4945 (tp) REVERT: M 31 VAL cc_start: 0.5673 (OUTLIER) cc_final: 0.5166 (m) REVERT: M 213 GLU cc_start: 0.3575 (OUTLIER) cc_final: 0.2899 (pp20) REVERT: M 217 ILE cc_start: 0.6371 (OUTLIER) cc_final: 0.6035 (mm) REVERT: M 248 ILE cc_start: 0.8441 (OUTLIER) cc_final: 0.8096 (mm) REVERT: M 326 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.6406 (mp0) REVERT: S 30 MET cc_start: 0.4358 (tpt) cc_final: 0.3707 (tpt) REVERT: S 74 LYS cc_start: 0.6432 (OUTLIER) cc_final: 0.6218 (tmmm) REVERT: S 96 LYS cc_start: 0.5014 (mppt) cc_final: 0.4458 (tppt) REVERT: S 166 ARG cc_start: 0.5812 (OUTLIER) cc_final: 0.2738 (tmt170) REVERT: S 244 ASP cc_start: 0.7821 (OUTLIER) cc_final: 0.7587 (t0) REVERT: S 254 ARG cc_start: 0.8094 (tpp-160) cc_final: 0.7503 (ttp80) REVERT: S 303 GLU cc_start: 0.6993 (mm-30) cc_final: 0.6762 (mp0) REVERT: k 20 ASP cc_start: 0.8380 (t70) cc_final: 0.8029 (t0) REVERT: k 57 LYS cc_start: 0.8667 (OUTLIER) cc_final: 0.8165 (mmtt) REVERT: k 128 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7911 (tm-30) REVERT: P 20 ASP cc_start: 0.8094 (t0) cc_final: 0.7880 (t0) REVERT: P 33 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.8190 (tttm) REVERT: P 35 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.7826 (mm-30) REVERT: P 57 LYS cc_start: 0.8530 (OUTLIER) cc_final: 0.8268 (tmtm) REVERT: Y 7 ARG cc_start: 0.6200 (OUTLIER) cc_final: 0.5832 (tpm170) REVERT: n 13 GLU cc_start: 0.8244 (OUTLIER) cc_final: 0.7918 (mm-30) REVERT: n 96 ARG cc_start: 0.8400 (OUTLIER) cc_final: 0.7987 (ttt180) REVERT: W 87 GLN cc_start: 0.6873 (mm-40) cc_final: 0.6455 (mp10) REVERT: W 166 ARG cc_start: 0.6886 (tpt90) cc_final: 0.6316 (tpp-160) REVERT: W 193 LYS cc_start: 0.5869 (OUTLIER) cc_final: 0.5406 (tmtm) REVERT: W 202 ARG cc_start: 0.6430 (mtp85) cc_final: 0.6134 (mtp85) REVERT: W 318 TYR cc_start: 0.5634 (OUTLIER) cc_final: 0.5229 (m-10) REVERT: N 49 ILE cc_start: 0.4406 (OUTLIER) cc_final: 0.3869 (tp) REVERT: N 79 VAL cc_start: 0.4303 (t) cc_final: 0.3931 (m) REVERT: N 80 ILE cc_start: 0.4447 (OUTLIER) cc_final: 0.4196 (tt) REVERT: N 144 ILE cc_start: 0.6630 (pp) cc_final: 0.5771 (mt) REVERT: N 188 VAL cc_start: 0.5869 (t) cc_final: 0.5386 (p) REVERT: N 255 LYS cc_start: 0.8281 (OUTLIER) cc_final: 0.7788 (ttpp) REVERT: N 303 GLU cc_start: 0.7477 (OUTLIER) cc_final: 0.7201 (tp30) REVERT: N 306 LYS cc_start: 0.8005 (OUTLIER) cc_final: 0.7763 (ptpt) REVERT: N 326 GLU cc_start: 0.7615 (OUTLIER) cc_final: 0.6578 (mp0) REVERT: T 28 ILE cc_start: 0.7198 (mt) cc_final: 0.6762 (mt) REVERT: T 65 LEU cc_start: 0.6746 (OUTLIER) cc_final: 0.6251 (tt) REVERT: T 137 VAL cc_start: 0.6737 (t) cc_final: 0.6106 (p) REVERT: T 150 ASP cc_start: 0.6266 (OUTLIER) cc_final: 0.5680 (t0) REVERT: T 185 LEU cc_start: 0.6066 (OUTLIER) cc_final: 0.5693 (mp) REVERT: T 202 ARG cc_start: 0.6692 (mtt-85) cc_final: 0.5942 (mtm110) REVERT: T 228 GLU cc_start: 0.5941 (OUTLIER) cc_final: 0.5533 (pp20) REVERT: l 33 LYS cc_start: 0.8732 (OUTLIER) cc_final: 0.8528 (tttt) REVERT: l 57 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.8065 (tmtt) REVERT: Q 35 GLU cc_start: 0.8591 (OUTLIER) cc_final: 0.8097 (mp0) REVERT: Q 57 LYS cc_start: 0.8440 (OUTLIER) cc_final: 0.7778 (mtpt) REVERT: Z 31 GLN cc_start: 0.8625 (tt0) cc_final: 0.8389 (tm-30) REVERT: Z 139 LEU cc_start: 0.7296 (OUTLIER) cc_final: 0.6809 (mt) REVERT: o 16 LYS cc_start: 0.8501 (OUTLIER) cc_final: 0.8298 (tttp) REVERT: o 104 GLU cc_start: 0.8202 (OUTLIER) cc_final: 0.7597 (mt-10) REVERT: I 141 GLU cc_start: 0.7246 (OUTLIER) cc_final: 0.6795 (mp0) REVERT: I 193 LYS cc_start: 0.6007 (OUTLIER) cc_final: 0.5791 (pptt) REVERT: I 194 MET cc_start: 0.5916 (ttt) cc_final: 0.5618 (ttm) REVERT: I 353 GLU cc_start: 0.7619 (OUTLIER) cc_final: 0.7217 (mp0) REVERT: F 30 MET cc_start: 0.5387 (OUTLIER) cc_final: 0.3839 (mmm) REVERT: F 125 ASP cc_start: 0.6542 (t70) cc_final: 0.6258 (m-30) REVERT: F 248 ILE cc_start: 0.8354 (OUTLIER) cc_final: 0.8145 (mp) REVERT: F 326 GLU cc_start: 0.7626 (OUTLIER) cc_final: 0.6540 (mp0) REVERT: H 30 MET cc_start: 0.4876 (tpt) cc_final: 0.4666 (tpt) REVERT: H 85 ASP cc_start: 0.3640 (OUTLIER) cc_final: 0.3240 (t70) REVERT: H 346 GLU cc_start: 0.8280 (OUTLIER) cc_final: 0.6856 (mm-30) REVERT: G 24 VAL cc_start: 0.8779 (OUTLIER) cc_final: 0.8070 (t) REVERT: G 35 GLU cc_start: 0.8400 (OUTLIER) cc_final: 0.7800 (mm-30) REVERT: G 120 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.7732 (tm-30) REVERT: J 7 ARG cc_start: 0.6707 (OUTLIER) cc_final: 0.6375 (ttt90) REVERT: J 139 LEU cc_start: 0.7325 (OUTLIER) cc_final: 0.6849 (mt) REVERT: L 131 GLU cc_start: 0.5209 (mm-30) cc_final: 0.4781 (mt-10) REVERT: X 15 LEU cc_start: 0.7192 (tp) cc_final: 0.6745 (mm) REVERT: X 141 GLU cc_start: 0.7146 (OUTLIER) cc_final: 0.6714 (mp0) REVERT: X 194 MET cc_start: 0.6351 (OUTLIER) cc_final: 0.6111 (ttm) REVERT: X 202 ARG cc_start: 0.6345 (mtp85) cc_final: 0.5889 (mtp85) REVERT: X 316 LEU cc_start: 0.7083 (OUTLIER) cc_final: 0.6673 (mt) REVERT: O 3 ILE cc_start: 0.5635 (OUTLIER) cc_final: 0.4727 (tp) REVERT: O 31 VAL cc_start: 0.5725 (p) cc_final: 0.5224 (m) REVERT: O 213 GLU cc_start: 0.3567 (OUTLIER) cc_final: 0.2893 (pp20) REVERT: O 217 ILE cc_start: 0.6376 (OUTLIER) cc_final: 0.6051 (mm) REVERT: O 326 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.6505 (mp0) REVERT: U 30 MET cc_start: 0.4531 (tpt) cc_final: 0.3430 (tpt) REVERT: U 74 LYS cc_start: 0.6435 (OUTLIER) cc_final: 0.6224 (tmmm) REVERT: U 166 ARG cc_start: 0.5808 (OUTLIER) cc_final: 0.2737 (tmt170) REVERT: U 244 ASP cc_start: 0.7816 (OUTLIER) cc_final: 0.7489 (m-30) REVERT: U 254 ARG cc_start: 0.8136 (tpp-160) cc_final: 0.7550 (ttp80) REVERT: U 303 GLU cc_start: 0.6991 (mm-30) cc_final: 0.6755 (mp0) REVERT: m 20 ASP cc_start: 0.8381 (t70) cc_final: 0.8033 (t0) REVERT: m 57 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8171 (mmtt) REVERT: R 20 ASP cc_start: 0.8101 (t0) cc_final: 0.7874 (t0) REVERT: R 33 LYS cc_start: 0.8395 (OUTLIER) cc_final: 0.8157 (tttm) REVERT: R 35 GLU cc_start: 0.8422 (OUTLIER) cc_final: 0.7854 (mm-30) REVERT: R 57 LYS cc_start: 0.8588 (OUTLIER) cc_final: 0.8274 (tmtm) REVERT: c 7 ARG cc_start: 0.6210 (OUTLIER) cc_final: 0.5840 (tpm170) REVERT: p 13 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.7911 (mm-30) REVERT: p 96 ARG cc_start: 0.8401 (OUTLIER) cc_final: 0.7986 (ttt180) REVERT: g 87 GLN cc_start: 0.6826 (mm-40) cc_final: 0.6622 (mp10) REVERT: g 166 ARG cc_start: 0.6865 (tpt90) cc_final: 0.6563 (tpt90) REVERT: g 193 LYS cc_start: 0.6112 (OUTLIER) cc_final: 0.5787 (ptmm) REVERT: g 291 LEU cc_start: 0.8227 (mp) cc_final: 0.7928 (mp) REVERT: g 318 TYR cc_start: 0.5636 (OUTLIER) cc_final: 0.5241 (m-10) REVERT: d 31 VAL cc_start: 0.5366 (OUTLIER) cc_final: 0.5056 (m) REVERT: d 79 VAL cc_start: 0.4236 (t) cc_final: 0.3964 (m) REVERT: d 144 ILE cc_start: 0.6628 (pp) cc_final: 0.5753 (mt) REVERT: d 191 ILE cc_start: 0.5740 (OUTLIER) cc_final: 0.5367 (mm) REVERT: d 194 MET cc_start: 0.4456 (ttm) cc_final: 0.4235 (ttp) REVERT: d 255 LYS cc_start: 0.8251 (OUTLIER) cc_final: 0.7753 (ttpp) REVERT: d 303 GLU cc_start: 0.7593 (OUTLIER) cc_final: 0.7173 (tp30) REVERT: d 326 GLU cc_start: 0.7636 (OUTLIER) cc_final: 0.6595 (mp0) REVERT: f 9 ASN cc_start: 0.7678 (p0) cc_final: 0.7406 (t0) REVERT: f 28 ILE cc_start: 0.7157 (mt) cc_final: 0.6699 (mt) REVERT: f 66 MET cc_start: 0.3340 (tpt) cc_final: 0.2753 (tpp) REVERT: f 152 LEU cc_start: 0.6842 (mt) cc_final: 0.6291 (tt) REVERT: f 185 LEU cc_start: 0.6055 (OUTLIER) cc_final: 0.5676 (mp) REVERT: f 202 ARG cc_start: 0.6634 (mtt-85) cc_final: 0.5919 (mtm110) REVERT: f 228 GLU cc_start: 0.5950 (OUTLIER) cc_final: 0.5512 (pp20) REVERT: i 57 LYS cc_start: 0.8508 (OUTLIER) cc_final: 0.8073 (tmtt) REVERT: e 33 LYS cc_start: 0.8509 (OUTLIER) cc_final: 0.8150 (mtpm) REVERT: e 35 GLU cc_start: 0.8603 (OUTLIER) cc_final: 0.8355 (mm-30) REVERT: e 57 LYS cc_start: 0.8466 (OUTLIER) cc_final: 0.7806 (mtpt) REVERT: e 120 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.7595 (tm-30) REVERT: h 31 GLN cc_start: 0.8638 (tt0) cc_final: 0.8394 (tm-30) REVERT: h 139 LEU cc_start: 0.7302 (OUTLIER) cc_final: 0.6813 (mt) REVERT: j 104 GLU cc_start: 0.8205 (OUTLIER) cc_final: 0.7604 (mt-10) outliers start: 629 outliers final: 379 residues processed: 1283 average time/residue: 1.3732 time to fit residues: 2387.9314 Evaluate side-chains 1185 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 475 poor density : 710 time to evaluate : 7.042 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 22 ARG Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 148 THR Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 223 VAL Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 265 VAL Chi-restraints excluded: chain D residue 310 LYS Chi-restraints excluded: chain D residue 319 MET Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain A residue 30 MET Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 143 ILE Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 191 ILE Chi-restraints excluded: chain A residue 200 GLU Chi-restraints excluded: chain A residue 209 ILE Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 248 ILE Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 311 SER Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 326 GLU Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain C residue 9 ASN Chi-restraints excluded: chain C residue 36 LYS Chi-restraints excluded: chain C residue 66 MET Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 93 LEU Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 166 ARG Chi-restraints excluded: chain C residue 185 LEU Chi-restraints excluded: chain C residue 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 211 ILE Chi-restraints excluded: chain C residue 244 ASP Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 314 VAL Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 68 SER Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain a residue 134 THR Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 79 ILE Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain E residue 7 ARG Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 84 ASN Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 118 ILE Chi-restraints excluded: chain V residue 141 GLU Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 245 THR Chi-restraints excluded: chain V residue 286 LEU Chi-restraints excluded: chain V residue 300 ILE Chi-restraints excluded: chain V residue 316 LEU Chi-restraints excluded: chain V residue 320 THR Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 31 VAL Chi-restraints excluded: chain M residue 80 ILE Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 146 PHE Chi-restraints excluded: chain M residue 148 THR Chi-restraints excluded: chain M residue 182 TYR Chi-restraints excluded: chain M residue 191 ILE Chi-restraints excluded: chain M residue 213 GLU Chi-restraints excluded: chain M residue 217 ILE Chi-restraints excluded: chain M residue 227 THR Chi-restraints excluded: chain M residue 248 ILE Chi-restraints excluded: chain M residue 251 SER Chi-restraints excluded: chain M residue 296 SER Chi-restraints excluded: chain M residue 298 VAL Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 326 GLU Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 74 LYS Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain S residue 101 LEU Chi-restraints excluded: chain S residue 121 LEU Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 166 ARG Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 256 VAL Chi-restraints excluded: chain S residue 295 ASP Chi-restraints excluded: chain S residue 314 VAL Chi-restraints excluded: chain S residue 319 MET Chi-restraints excluded: chain S residue 320 THR Chi-restraints excluded: chain S residue 347 ASP Chi-restraints excluded: chain S residue 350 LEU Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 57 LYS Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 SER Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 128 GLU Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 33 LYS Chi-restraints excluded: chain P residue 35 GLU Chi-restraints excluded: chain P residue 57 LYS Chi-restraints excluded: chain P residue 79 ILE Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 61 SER Chi-restraints excluded: chain Y residue 79 ILE Chi-restraints excluded: chain Y residue 83 SER Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 75 ARG Chi-restraints excluded: chain n residue 96 ARG Chi-restraints excluded: chain n residue 134 VAL Chi-restraints excluded: chain n residue 139 LYS Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain W residue 25 ARG Chi-restraints excluded: chain W residue 40 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 112 THR Chi-restraints excluded: chain W residue 140 HIS Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 152 LEU Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 193 LYS Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 211 ILE Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 244 ASP Chi-restraints excluded: chain W residue 245 THR Chi-restraints excluded: chain W residue 286 LEU Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 299 GLU Chi-restraints excluded: chain W residue 318 TYR Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 49 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 80 ILE Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 112 THR Chi-restraints excluded: chain N residue 143 ILE Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 162 GLU Chi-restraints excluded: chain N residue 219 ILE Chi-restraints excluded: chain N residue 255 LYS Chi-restraints excluded: chain N residue 298 VAL Chi-restraints excluded: chain N residue 303 GLU Chi-restraints excluded: chain N residue 306 LYS Chi-restraints excluded: chain N residue 321 LEU Chi-restraints excluded: chain N residue 326 GLU Chi-restraints excluded: chain N residue 331 SER Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 121 LEU Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 150 ASP Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 166 ARG Chi-restraints excluded: chain T residue 176 LEU Chi-restraints excluded: chain T residue 185 LEU Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 209 ILE Chi-restraints excluded: chain T residue 212 LYS Chi-restraints excluded: chain T residue 227 THR Chi-restraints excluded: chain T residue 228 GLU Chi-restraints excluded: chain T residue 230 THR Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 320 THR Chi-restraints excluded: chain l residue 4 MET Chi-restraints excluded: chain l residue 24 VAL Chi-restraints excluded: chain l residue 33 LYS Chi-restraints excluded: chain l residue 57 LYS Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 128 GLU Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain Q residue 24 VAL Chi-restraints excluded: chain Q residue 33 LYS Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 57 LYS Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Z residue 51 THR Chi-restraints excluded: chain Z residue 59 LYS Chi-restraints excluded: chain Z residue 79 ILE Chi-restraints excluded: chain Z residue 83 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 16 LYS Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 VAL Chi-restraints excluded: chain o residue 136 GLU Chi-restraints excluded: chain o residue 145 LEU Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 148 THR Chi-restraints excluded: chain I residue 152 LEU Chi-restraints excluded: chain I residue 193 LYS Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 265 VAL Chi-restraints excluded: chain I residue 286 LEU Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 319 MET Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 30 MET Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 191 ILE Chi-restraints excluded: chain F residue 200 GLU Chi-restraints excluded: chain F residue 209 ILE Chi-restraints excluded: chain F residue 219 ILE Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 298 VAL Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 319 MET Chi-restraints excluded: chain F residue 326 GLU Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 9 ASN Chi-restraints excluded: chain H residue 36 LYS Chi-restraints excluded: chain H residue 66 MET Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 85 ASP Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 211 ILE Chi-restraints excluded: chain H residue 244 ASP Chi-restraints excluded: chain H residue 256 VAL Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 317 SER Chi-restraints excluded: chain H residue 320 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 346 GLU Chi-restraints excluded: chain H residue 350 LEU Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 59 LYS Chi-restraints excluded: chain K residue 64 LEU Chi-restraints excluded: chain K residue 68 SER Chi-restraints excluded: chain K residue 79 ILE Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 139 LEU Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 79 ILE Chi-restraints excluded: chain G residue 120 GLU Chi-restraints excluded: chain G residue 139 LEU Chi-restraints excluded: chain J residue 7 ARG Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 83 SER Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 13 GLU Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 84 ASN Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 85 ASP Chi-restraints excluded: chain X residue 107 VAL Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 141 GLU Chi-restraints excluded: chain X residue 148 THR Chi-restraints excluded: chain X residue 160 VAL Chi-restraints excluded: chain X residue 193 LYS Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 223 VAL Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 286 LEU Chi-restraints excluded: chain X residue 316 LEU Chi-restraints excluded: chain X residue 320 THR Chi-restraints excluded: chain O residue 3 ILE Chi-restraints excluded: chain O residue 80 ILE Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 112 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 146 PHE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 198 ASP Chi-restraints excluded: chain O residue 213 GLU Chi-restraints excluded: chain O residue 217 ILE Chi-restraints excluded: chain O residue 227 THR Chi-restraints excluded: chain O residue 251 SER Chi-restraints excluded: chain O residue 296 SER Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 326 GLU Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 74 LYS Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 121 LEU Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 166 ARG Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 244 ASP Chi-restraints excluded: chain U residue 256 VAL Chi-restraints excluded: chain U residue 258 ILE Chi-restraints excluded: chain U residue 295 ASP Chi-restraints excluded: chain U residue 314 VAL Chi-restraints excluded: chain U residue 317 SER Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain U residue 320 THR Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 347 ASP Chi-restraints excluded: chain U residue 350 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 57 LYS Chi-restraints excluded: chain m residue 64 LEU Chi-restraints excluded: chain m residue 69 SER Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 33 LYS Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 57 LYS Chi-restraints excluded: chain R residue 79 ILE Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain c residue 7 ARG Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 83 SER Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 75 ARG Chi-restraints excluded: chain p residue 84 ASN Chi-restraints excluded: chain p residue 96 ARG Chi-restraints excluded: chain p residue 134 VAL Chi-restraints excluded: chain p residue 139 LYS Chi-restraints excluded: chain p residue 145 LEU Chi-restraints excluded: chain g residue 25 ARG Chi-restraints excluded: chain g residue 40 LEU Chi-restraints excluded: chain g residue 107 VAL Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain g residue 140 HIS Chi-restraints excluded: chain g residue 148 THR Chi-restraints excluded: chain g residue 152 LEU Chi-restraints excluded: chain g residue 160 VAL Chi-restraints excluded: chain g residue 193 LYS Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 244 ASP Chi-restraints excluded: chain g residue 245 THR Chi-restraints excluded: chain g residue 286 LEU Chi-restraints excluded: chain g residue 298 VAL Chi-restraints excluded: chain g residue 299 GLU Chi-restraints excluded: chain g residue 300 ILE Chi-restraints excluded: chain g residue 318 TYR Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 42 GLU Chi-restraints excluded: chain d residue 49 ILE Chi-restraints excluded: chain d residue 65 LEU Chi-restraints excluded: chain d residue 88 THR Chi-restraints excluded: chain d residue 112 THR Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 191 ILE Chi-restraints excluded: chain d residue 219 ILE Chi-restraints excluded: chain d residue 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 303 GLU Chi-restraints excluded: chain d residue 311 SER Chi-restraints excluded: chain d residue 321 LEU Chi-restraints excluded: chain d residue 326 GLU Chi-restraints excluded: chain d residue 331 SER Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 85 ASP Chi-restraints excluded: chain f residue 93 LEU Chi-restraints excluded: chain f residue 121 LEU Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain f residue 150 ASP Chi-restraints excluded: chain f residue 160 VAL Chi-restraints excluded: chain f residue 166 ARG Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 185 LEU Chi-restraints excluded: chain f residue 187 ASP Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 ILE Chi-restraints excluded: chain f residue 212 LYS Chi-restraints excluded: chain f residue 227 THR Chi-restraints excluded: chain f residue 228 GLU Chi-restraints excluded: chain f residue 230 THR Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 24 VAL Chi-restraints excluded: chain i residue 57 LYS Chi-restraints excluded: chain i residue 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain i residue 134 THR Chi-restraints excluded: chain i residue 139 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 57 LYS Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 120 GLU Chi-restraints excluded: chain e residue 134 THR Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 59 LYS Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 83 SER Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 134 VAL Chi-restraints excluded: chain j residue 136 GLU Chi-restraints excluded: chain j residue 145 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 62 optimal weight: 9.9990 chunk 423 optimal weight: 20.0000 chunk 433 optimal weight: 9.9990 chunk 59 optimal weight: 9.9990 chunk 552 optimal weight: 50.0000 chunk 649 optimal weight: 20.0000 chunk 688 optimal weight: 0.9980 chunk 804 optimal weight: 0.3980 chunk 245 optimal weight: 10.0000 chunk 243 optimal weight: 20.0000 chunk 757 optimal weight: 9.9990 overall best weight: 6.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 84 ASN V 178 GLN n 84 ASN F 116 ASN L 84 ASN X 178 GLN X 322 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3909 r_free = 0.3909 target = 0.158555 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3510 r_free = 0.3510 target = 0.126223 restraints weight = 91709.217| |-----------------------------------------------------------------------------| r_work (start): 0.3506 rms_B_bonded: 1.46 r_work: 0.3174 rms_B_bonded: 2.11 restraints_weight: 0.5000 r_work: 0.3044 rms_B_bonded: 4.08 restraints_weight: 0.2500 r_work (final): 0.3044 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7948 moved from start: 0.2671 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 77358 Z= 0.318 Angle : 0.688 10.343 104184 Z= 0.374 Chirality : 0.048 0.180 12330 Planarity : 0.005 0.110 13044 Dihedral : 6.765 59.694 10424 Min Nonbonded Distance : 2.404 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.51 % Favored : 95.49 % Rotamer: Outliers : 7.57 % Allowed : 22.52 % Favored : 69.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.01 (0.08), residues: 9636 helix: 0.87 (0.10), residues: 2670 sheet: -0.30 (0.11), residues: 1866 loop : -1.72 (0.08), residues: 5100 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.003 TRP Q 119 HIS 0.007 0.001 HIS d 250 PHE 0.031 0.002 PHE S 146 TYR 0.022 0.002 TYR I 60 ARG 0.007 0.001 ARG F 22 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1390 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 643 poor density : 747 time to evaluate : 7.091 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: D 65 LEU cc_start: 0.7453 (OUTLIER) cc_final: 0.7249 (tp) REVERT: D 141 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6813 (mp0) REVERT: D 194 MET cc_start: 0.5864 (ttt) cc_final: 0.5295 (ttm) REVERT: D 353 GLU cc_start: 0.7807 (OUTLIER) cc_final: 0.7390 (mp0) REVERT: A 30 MET cc_start: 0.5413 (OUTLIER) cc_final: 0.3882 (mmm) REVERT: A 125 ASP cc_start: 0.6519 (t70) cc_final: 0.6217 (m-30) REVERT: A 135 LYS cc_start: 0.6732 (OUTLIER) cc_final: 0.6162 (mmmt) REVERT: A 326 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.6536 (mp0) REVERT: C 68 ASN cc_start: 0.5805 (p0) cc_final: 0.5484 (p0) REVERT: C 85 ASP cc_start: 0.3951 (OUTLIER) cc_final: 0.3567 (t70) REVERT: C 166 ARG cc_start: 0.5350 (OUTLIER) cc_final: 0.3894 (tmt170) REVERT: C 346 GLU cc_start: 0.8287 (OUTLIER) cc_final: 0.6878 (mm-30) REVERT: B 24 VAL cc_start: 0.8786 (OUTLIER) cc_final: 0.8122 (t) REVERT: B 35 GLU cc_start: 0.8480 (OUTLIER) cc_final: 0.7891 (mm-30) REVERT: B 120 GLU cc_start: 0.8414 (OUTLIER) cc_final: 0.7681 (tm-30) REVERT: E 7 ARG cc_start: 0.6689 (OUTLIER) cc_final: 0.6008 (tpm170) REVERT: E 139 LEU cc_start: 0.7188 (OUTLIER) cc_final: 0.6728 (mt) REVERT: b 16 LYS cc_start: 0.8354 (OUTLIER) cc_final: 0.7892 (tttp) REVERT: b 131 GLU cc_start: 0.5100 (mm-30) cc_final: 0.4764 (mt-10) REVERT: V 15 LEU cc_start: 0.7195 (tp) cc_final: 0.6760 (mm) REVERT: V 141 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6656 (mp0) REVERT: V 146 PHE cc_start: 0.7354 (t80) cc_final: 0.7078 (t80) REVERT: V 202 ARG cc_start: 0.6447 (mtp85) cc_final: 0.5988 (mtp85) REVERT: V 221 ARG cc_start: 0.7136 (OUTLIER) cc_final: 0.6776 (tpp-160) REVERT: V 316 LEU cc_start: 0.7116 (OUTLIER) cc_final: 0.6719 (mt) REVERT: V 318 TYR cc_start: 0.5375 (OUTLIER) cc_final: 0.5010 (m-80) REVERT: M 31 VAL cc_start: 0.5614 (OUTLIER) cc_final: 0.5123 (m) REVERT: M 200 GLU cc_start: 0.6307 (tp30) cc_final: 0.5608 (tm-30) REVERT: M 213 GLU cc_start: 0.3589 (OUTLIER) cc_final: 0.3090 (tm-30) REVERT: M 217 ILE cc_start: 0.6410 (OUTLIER) cc_final: 0.6068 (mm) REVERT: M 326 GLU cc_start: 0.7657 (OUTLIER) cc_final: 0.6242 (mp0) REVERT: S 23 SER cc_start: 0.2621 (OUTLIER) cc_final: 0.2271 (t) REVERT: S 74 LYS cc_start: 0.6331 (OUTLIER) cc_final: 0.6101 (tmmm) REVERT: S 96 LYS cc_start: 0.5016 (mppt) cc_final: 0.4462 (tppt) REVERT: S 166 ARG cc_start: 0.5881 (OUTLIER) cc_final: 0.2895 (tmt170) REVERT: S 174 THR cc_start: 0.7568 (OUTLIER) cc_final: 0.7209 (t) REVERT: S 190 ASP cc_start: 0.7461 (t70) cc_final: 0.7249 (t0) REVERT: S 244 ASP cc_start: 0.7826 (OUTLIER) cc_final: 0.7601 (t0) REVERT: S 254 ARG cc_start: 0.8118 (tpp-160) cc_final: 0.7554 (ttp80) REVERT: S 303 GLU cc_start: 0.6985 (mm-30) cc_final: 0.6743 (mp0) REVERT: k 20 ASP cc_start: 0.8332 (t70) cc_final: 0.7912 (t0) REVERT: k 57 LYS cc_start: 0.8626 (OUTLIER) cc_final: 0.8327 (tptm) REVERT: P 33 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.8188 (tttm) REVERT: P 35 GLU cc_start: 0.8415 (OUTLIER) cc_final: 0.7873 (mm-30) REVERT: P 57 LYS cc_start: 0.8499 (OUTLIER) cc_final: 0.8239 (tmtm) REVERT: Y 7 ARG cc_start: 0.6251 (OUTLIER) cc_final: 0.5885 (tpm170) REVERT: n 1 MET cc_start: 0.6889 (OUTLIER) cc_final: 0.6465 (ttm) REVERT: n 13 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7918 (mm-30) REVERT: n 96 ARG cc_start: 0.8381 (OUTLIER) cc_final: 0.7948 (ttt180) REVERT: W 87 GLN cc_start: 0.6728 (mm-40) cc_final: 0.6502 (mp10) REVERT: W 166 ARG cc_start: 0.6856 (tpt90) cc_final: 0.6586 (tpt90) REVERT: N 21 GLU cc_start: 0.3601 (tp30) cc_final: 0.3346 (tp30) REVERT: N 31 VAL cc_start: 0.5356 (OUTLIER) cc_final: 0.5043 (m) REVERT: N 49 ILE cc_start: 0.4506 (OUTLIER) cc_final: 0.3992 (tp) REVERT: N 70 ASN cc_start: 0.2885 (t0) cc_final: 0.2048 (p0) REVERT: N 79 VAL cc_start: 0.4560 (t) cc_final: 0.4175 (m) REVERT: N 80 ILE cc_start: 0.4497 (OUTLIER) cc_final: 0.4290 (tt) REVERT: N 187 ASP cc_start: 0.5002 (m-30) cc_final: 0.4507 (m-30) REVERT: N 188 VAL cc_start: 0.5826 (t) cc_final: 0.5321 (p) REVERT: N 255 LYS cc_start: 0.8268 (OUTLIER) cc_final: 0.7776 (ttpp) REVERT: N 303 GLU cc_start: 0.7495 (OUTLIER) cc_final: 0.7068 (tp30) REVERT: N 326 GLU cc_start: 0.7604 (OUTLIER) cc_final: 0.6501 (mp0) REVERT: T 28 ILE cc_start: 0.7171 (mt) cc_final: 0.6785 (mt) REVERT: T 53 LEU cc_start: 0.4719 (mt) cc_final: 0.4137 (mt) REVERT: T 65 LEU cc_start: 0.6785 (OUTLIER) cc_final: 0.6226 (tt) REVERT: T 185 LEU cc_start: 0.6043 (OUTLIER) cc_final: 0.5685 (mp) REVERT: T 202 ARG cc_start: 0.6694 (mtt-85) cc_final: 0.6043 (mtm110) REVERT: T 228 GLU cc_start: 0.6014 (OUTLIER) cc_final: 0.5500 (pp20) REVERT: T 319 MET cc_start: 0.6339 (OUTLIER) cc_final: 0.6121 (mtt) REVERT: l 31 GLN cc_start: 0.8298 (tt0) cc_final: 0.7980 (tm-30) REVERT: l 33 LYS cc_start: 0.8723 (OUTLIER) cc_final: 0.8450 (tttt) REVERT: Q 35 GLU cc_start: 0.8610 (OUTLIER) cc_final: 0.8123 (mp0) REVERT: Q 57 LYS cc_start: 0.8468 (OUTLIER) cc_final: 0.7830 (mtpt) REVERT: Z 31 GLN cc_start: 0.8578 (tt0) cc_final: 0.8350 (tm-30) REVERT: Z 139 LEU cc_start: 0.7316 (OUTLIER) cc_final: 0.6830 (mt) REVERT: o 16 LYS cc_start: 0.8464 (OUTLIER) cc_final: 0.8133 (tttp) REVERT: o 104 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7649 (mt-10) REVERT: I 141 GLU cc_start: 0.7283 (OUTLIER) cc_final: 0.6832 (mp0) REVERT: I 194 MET cc_start: 0.5850 (ttt) cc_final: 0.5484 (ttm) REVERT: I 353 GLU cc_start: 0.7671 (OUTLIER) cc_final: 0.7279 (mt-10) REVERT: F 30 MET cc_start: 0.5425 (OUTLIER) cc_final: 0.3872 (mmm) REVERT: F 125 ASP cc_start: 0.6483 (t70) cc_final: 0.6234 (m-30) REVERT: F 248 ILE cc_start: 0.8372 (OUTLIER) cc_final: 0.8162 (mp) REVERT: F 326 GLU cc_start: 0.7568 (OUTLIER) cc_final: 0.6449 (mp0) REVERT: H 85 ASP cc_start: 0.3628 (OUTLIER) cc_final: 0.3238 (t70) REVERT: H 121 LEU cc_start: 0.7174 (OUTLIER) cc_final: 0.6433 (mp) REVERT: H 346 GLU cc_start: 0.8284 (OUTLIER) cc_final: 0.6859 (mm-30) REVERT: G 24 VAL cc_start: 0.8749 (OUTLIER) cc_final: 0.8077 (t) REVERT: G 35 GLU cc_start: 0.8432 (OUTLIER) cc_final: 0.7780 (mm-30) REVERT: G 120 GLU cc_start: 0.8494 (OUTLIER) cc_final: 0.7724 (tm-30) REVERT: J 7 ARG cc_start: 0.6718 (OUTLIER) cc_final: 0.6364 (ttt90) REVERT: J 139 LEU cc_start: 0.7174 (OUTLIER) cc_final: 0.6721 (mt) REVERT: L 16 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.7878 (tttp) REVERT: L 131 GLU cc_start: 0.5095 (mm-30) cc_final: 0.4750 (mt-10) REVERT: X 15 LEU cc_start: 0.7191 (tp) cc_final: 0.6747 (mm) REVERT: X 141 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.6744 (mp0) REVERT: X 194 MET cc_start: 0.6645 (OUTLIER) cc_final: 0.6381 (ttm) REVERT: X 202 ARG cc_start: 0.6284 (mtp85) cc_final: 0.5810 (mtp85) REVERT: X 221 ARG cc_start: 0.7121 (OUTLIER) cc_final: 0.6763 (tpp-160) REVERT: X 316 LEU cc_start: 0.7100 (OUTLIER) cc_final: 0.6696 (mt) REVERT: X 318 TYR cc_start: 0.5368 (OUTLIER) cc_final: 0.5009 (m-80) REVERT: O 3 ILE cc_start: 0.5807 (OUTLIER) cc_final: 0.4857 (tp) REVERT: O 31 VAL cc_start: 0.5709 (OUTLIER) cc_final: 0.5209 (m) REVERT: O 213 GLU cc_start: 0.3686 (OUTLIER) cc_final: 0.3178 (tm-30) REVERT: O 217 ILE cc_start: 0.6397 (OUTLIER) cc_final: 0.6056 (mm) REVERT: O 326 GLU cc_start: 0.7676 (OUTLIER) cc_final: 0.6238 (mp0) REVERT: U 13 LYS cc_start: 0.7469 (OUTLIER) cc_final: 0.7261 (ttpt) REVERT: U 23 SER cc_start: 0.2619 (OUTLIER) cc_final: 0.2278 (t) REVERT: U 74 LYS cc_start: 0.6337 (OUTLIER) cc_final: 0.6126 (tmmm) REVERT: U 166 ARG cc_start: 0.5881 (OUTLIER) cc_final: 0.2887 (tmt170) REVERT: U 174 THR cc_start: 0.7566 (OUTLIER) cc_final: 0.7212 (t) REVERT: U 190 ASP cc_start: 0.7472 (t70) cc_final: 0.7261 (t0) REVERT: U 244 ASP cc_start: 0.7836 (OUTLIER) cc_final: 0.7521 (m-30) REVERT: U 254 ARG cc_start: 0.8117 (tpp-160) cc_final: 0.7552 (ttp80) REVERT: U 303 GLU cc_start: 0.6986 (mm-30) cc_final: 0.6741 (mp0) REVERT: m 20 ASP cc_start: 0.8320 (t70) cc_final: 0.7900 (t0) REVERT: m 57 LYS cc_start: 0.8634 (OUTLIER) cc_final: 0.8343 (tptm) REVERT: R 33 LYS cc_start: 0.8429 (OUTLIER) cc_final: 0.8224 (tttm) REVERT: R 35 GLU cc_start: 0.8420 (OUTLIER) cc_final: 0.7888 (mm-30) REVERT: R 57 LYS cc_start: 0.8561 (OUTLIER) cc_final: 0.8248 (tmtm) REVERT: c 7 ARG cc_start: 0.6221 (OUTLIER) cc_final: 0.5857 (tpm170) REVERT: p 1 MET cc_start: 0.6896 (OUTLIER) cc_final: 0.6462 (ttm) REVERT: p 13 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7926 (mm-30) REVERT: p 96 ARG cc_start: 0.8399 (OUTLIER) cc_final: 0.7970 (ttt180) REVERT: g 87 GLN cc_start: 0.6735 (mm-40) cc_final: 0.6532 (mp10) REVERT: g 166 ARG cc_start: 0.6841 (tpt90) cc_final: 0.6582 (tpt90) REVERT: g 193 LYS cc_start: 0.6040 (OUTLIER) cc_final: 0.5562 (ptmm) REVERT: g 254 ARG cc_start: 0.8555 (OUTLIER) cc_final: 0.8333 (ttt180) REVERT: g 291 LEU cc_start: 0.8246 (mp) cc_final: 0.7939 (mp) REVERT: d 21 GLU cc_start: 0.3752 (tp30) cc_final: 0.3491 (tp30) REVERT: d 31 VAL cc_start: 0.5377 (OUTLIER) cc_final: 0.5079 (m) REVERT: d 49 ILE cc_start: 0.4556 (OUTLIER) cc_final: 0.3995 (tp) REVERT: d 70 ASN cc_start: 0.2988 (t0) cc_final: 0.2083 (p0) REVERT: d 79 VAL cc_start: 0.4462 (t) cc_final: 0.4139 (m) REVERT: d 194 MET cc_start: 0.4511 (ttm) cc_final: 0.4311 (ttp) REVERT: d 255 LYS cc_start: 0.8249 (OUTLIER) cc_final: 0.7754 (ttpp) REVERT: d 303 GLU cc_start: 0.7528 (OUTLIER) cc_final: 0.7088 (tp30) REVERT: d 326 GLU cc_start: 0.7602 (OUTLIER) cc_final: 0.6496 (mp0) REVERT: f 9 ASN cc_start: 0.7712 (p0) cc_final: 0.7420 (t0) REVERT: f 28 ILE cc_start: 0.7107 (mt) cc_final: 0.6694 (mt) REVERT: f 53 LEU cc_start: 0.4661 (mt) cc_final: 0.4093 (mt) REVERT: f 66 MET cc_start: 0.3209 (tpt) cc_final: 0.2624 (tpp) REVERT: f 185 LEU cc_start: 0.5988 (OUTLIER) cc_final: 0.5638 (mp) REVERT: f 202 ARG cc_start: 0.6673 (mtt-85) cc_final: 0.6000 (mtm110) REVERT: f 228 GLU cc_start: 0.6021 (OUTLIER) cc_final: 0.5498 (pp20) REVERT: f 302 PHE cc_start: 0.7083 (m-80) cc_final: 0.6745 (t80) REVERT: f 319 MET cc_start: 0.6334 (OUTLIER) cc_final: 0.6105 (mtt) REVERT: i 31 GLN cc_start: 0.8306 (tt0) cc_final: 0.7980 (tm-30) REVERT: i 33 LYS cc_start: 0.8630 (OUTLIER) cc_final: 0.8356 (tttt) REVERT: e 33 LYS cc_start: 0.8467 (OUTLIER) cc_final: 0.8090 (mtpm) REVERT: e 35 GLU cc_start: 0.8653 (OUTLIER) cc_final: 0.8406 (mm-30) REVERT: e 120 GLU cc_start: 0.8349 (OUTLIER) cc_final: 0.7579 (tm-30) REVERT: h 31 GLN cc_start: 0.8641 (tt0) cc_final: 0.8405 (tm-30) REVERT: h 139 LEU cc_start: 0.7307 (OUTLIER) cc_final: 0.6821 (mt) REVERT: j 104 GLU cc_start: 0.8255 (OUTLIER) cc_final: 0.7674 (mt-10) outliers start: 643 outliers final: 403 residues processed: 1304 average time/residue: 1.4016 time to fit residues: 2467.9163 Evaluate side-chains 1224 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 509 poor density : 715 time to evaluate : 7.128 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 148 THR Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 223 VAL Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 265 VAL Chi-restraints excluded: chain D residue 286 LEU Chi-restraints excluded: chain D residue 310 LYS Chi-restraints excluded: chain D residue 319 MET Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain A residue 30 MET Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 112 THR Chi-restraints excluded: chain A residue 135 LYS Chi-restraints excluded: chain A residue 143 ILE Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 191 ILE Chi-restraints excluded: chain A residue 200 GLU Chi-restraints excluded: chain A residue 209 ILE Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 248 ILE Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 311 SER Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 319 MET Chi-restraints excluded: chain A residue 326 GLU Chi-restraints excluded: chain A residue 331 SER Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain C residue 9 ASN Chi-restraints excluded: chain C residue 36 LYS Chi-restraints excluded: chain C residue 66 MET Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 93 LEU Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 166 ARG Chi-restraints excluded: chain C residue 185 LEU Chi-restraints excluded: chain C residue 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 211 ILE Chi-restraints excluded: chain C residue 244 ASP Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 314 VAL Chi-restraints excluded: chain C residue 319 MET Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 346 GLU Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 68 SER Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain a residue 134 THR Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 79 ILE Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain E residue 7 ARG Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 16 LYS Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 118 ILE Chi-restraints excluded: chain V residue 141 GLU Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 160 VAL Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 221 ARG Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 229 LEU Chi-restraints excluded: chain V residue 245 THR Chi-restraints excluded: chain V residue 286 LEU Chi-restraints excluded: chain V residue 300 ILE Chi-restraints excluded: chain V residue 316 LEU Chi-restraints excluded: chain V residue 318 TYR Chi-restraints excluded: chain V residue 320 THR Chi-restraints excluded: chain M residue 31 VAL Chi-restraints excluded: chain M residue 80 ILE Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 148 THR Chi-restraints excluded: chain M residue 182 TYR Chi-restraints excluded: chain M residue 191 ILE Chi-restraints excluded: chain M residue 198 ASP Chi-restraints excluded: chain M residue 213 GLU Chi-restraints excluded: chain M residue 217 ILE Chi-restraints excluded: chain M residue 227 THR Chi-restraints excluded: chain M residue 251 SER Chi-restraints excluded: chain M residue 296 SER Chi-restraints excluded: chain M residue 298 VAL Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 326 GLU Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 23 SER Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 74 LYS Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain S residue 101 LEU Chi-restraints excluded: chain S residue 110 ASP Chi-restraints excluded: chain S residue 121 LEU Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 166 ARG Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 256 VAL Chi-restraints excluded: chain S residue 295 ASP Chi-restraints excluded: chain S residue 314 VAL Chi-restraints excluded: chain S residue 319 MET Chi-restraints excluded: chain S residue 320 THR Chi-restraints excluded: chain S residue 347 ASP Chi-restraints excluded: chain S residue 350 LEU Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 57 LYS Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 SER Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain P residue 16 GLU Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 33 LYS Chi-restraints excluded: chain P residue 35 GLU Chi-restraints excluded: chain P residue 57 LYS Chi-restraints excluded: chain P residue 79 ILE Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 31 GLN Chi-restraints excluded: chain Y residue 34 MET Chi-restraints excluded: chain Y residue 61 SER Chi-restraints excluded: chain Y residue 79 ILE Chi-restraints excluded: chain Y residue 83 SER Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 75 ARG Chi-restraints excluded: chain n residue 96 ARG Chi-restraints excluded: chain n residue 134 VAL Chi-restraints excluded: chain n residue 139 LYS Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain W residue 22 ARG Chi-restraints excluded: chain W residue 40 LEU Chi-restraints excluded: chain W residue 63 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 112 THR Chi-restraints excluded: chain W residue 140 HIS Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 152 LEU Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 193 LYS Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 211 ILE Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 244 ASP Chi-restraints excluded: chain W residue 245 THR Chi-restraints excluded: chain W residue 286 LEU Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 299 GLU Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 31 VAL Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 49 ILE Chi-restraints excluded: chain N residue 51 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 80 ILE Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 112 THR Chi-restraints excluded: chain N residue 143 ILE Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 162 GLU Chi-restraints excluded: chain N residue 219 ILE Chi-restraints excluded: chain N residue 251 SER Chi-restraints excluded: chain N residue 255 LYS Chi-restraints excluded: chain N residue 298 VAL Chi-restraints excluded: chain N residue 303 GLU Chi-restraints excluded: chain N residue 311 SER Chi-restraints excluded: chain N residue 321 LEU Chi-restraints excluded: chain N residue 326 GLU Chi-restraints excluded: chain N residue 331 SER Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 121 LEU Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 166 ARG Chi-restraints excluded: chain T residue 176 LEU Chi-restraints excluded: chain T residue 185 LEU Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 209 ILE Chi-restraints excluded: chain T residue 212 LYS Chi-restraints excluded: chain T residue 227 THR Chi-restraints excluded: chain T residue 228 GLU Chi-restraints excluded: chain T residue 230 THR Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 319 MET Chi-restraints excluded: chain T residue 320 THR Chi-restraints excluded: chain l residue 4 MET Chi-restraints excluded: chain l residue 24 VAL Chi-restraints excluded: chain l residue 33 LYS Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 128 GLU Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain Q residue 24 VAL Chi-restraints excluded: chain Q residue 33 LYS Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 57 LYS Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Z residue 51 THR Chi-restraints excluded: chain Z residue 59 LYS Chi-restraints excluded: chain Z residue 79 ILE Chi-restraints excluded: chain Z residue 83 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 16 LYS Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 VAL Chi-restraints excluded: chain o residue 136 GLU Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain o residue 145 LEU Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 148 THR Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 265 VAL Chi-restraints excluded: chain I residue 286 LEU Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 319 MET Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 30 MET Chi-restraints excluded: chain F residue 38 LEU Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 191 ILE Chi-restraints excluded: chain F residue 200 GLU Chi-restraints excluded: chain F residue 209 ILE Chi-restraints excluded: chain F residue 219 ILE Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 298 VAL Chi-restraints excluded: chain F residue 306 LYS Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 319 MET Chi-restraints excluded: chain F residue 326 GLU Chi-restraints excluded: chain F residue 331 SER Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 9 ASN Chi-restraints excluded: chain H residue 36 LYS Chi-restraints excluded: chain H residue 66 MET Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 85 ASP Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 211 ILE Chi-restraints excluded: chain H residue 244 ASP Chi-restraints excluded: chain H residue 256 VAL Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 319 MET Chi-restraints excluded: chain H residue 320 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 346 GLU Chi-restraints excluded: chain H residue 350 LEU Chi-restraints excluded: chain K residue 4 MET Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 59 LYS Chi-restraints excluded: chain K residue 64 LEU Chi-restraints excluded: chain K residue 68 SER Chi-restraints excluded: chain K residue 79 ILE Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 139 LEU Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 79 ILE Chi-restraints excluded: chain G residue 120 GLU Chi-restraints excluded: chain G residue 139 LEU Chi-restraints excluded: chain J residue 7 ARG Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 83 SER Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 13 GLU Chi-restraints excluded: chain L residue 16 LYS Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 85 ASP Chi-restraints excluded: chain X residue 107 VAL Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 141 GLU Chi-restraints excluded: chain X residue 148 THR Chi-restraints excluded: chain X residue 193 LYS Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 221 ARG Chi-restraints excluded: chain X residue 223 VAL Chi-restraints excluded: chain X residue 229 LEU Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 286 LEU Chi-restraints excluded: chain X residue 300 ILE Chi-restraints excluded: chain X residue 316 LEU Chi-restraints excluded: chain X residue 318 TYR Chi-restraints excluded: chain X residue 320 THR Chi-restraints excluded: chain O residue 3 ILE Chi-restraints excluded: chain O residue 31 VAL Chi-restraints excluded: chain O residue 80 ILE Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 112 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 213 GLU Chi-restraints excluded: chain O residue 217 ILE Chi-restraints excluded: chain O residue 227 THR Chi-restraints excluded: chain O residue 251 SER Chi-restraints excluded: chain O residue 296 SER Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 326 GLU Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 13 LYS Chi-restraints excluded: chain U residue 23 SER Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 74 LYS Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 121 LEU Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 166 ARG Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 244 ASP Chi-restraints excluded: chain U residue 256 VAL Chi-restraints excluded: chain U residue 258 ILE Chi-restraints excluded: chain U residue 295 ASP Chi-restraints excluded: chain U residue 314 VAL Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain U residue 320 THR Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 347 ASP Chi-restraints excluded: chain U residue 350 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 57 LYS Chi-restraints excluded: chain m residue 64 LEU Chi-restraints excluded: chain m residue 69 SER Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain m residue 128 GLU Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 33 LYS Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 57 LYS Chi-restraints excluded: chain R residue 79 ILE Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain c residue 7 ARG Chi-restraints excluded: chain c residue 31 GLN Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 83 SER Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 75 ARG Chi-restraints excluded: chain p residue 84 ASN Chi-restraints excluded: chain p residue 96 ARG Chi-restraints excluded: chain p residue 134 VAL Chi-restraints excluded: chain p residue 139 LYS Chi-restraints excluded: chain p residue 145 LEU Chi-restraints excluded: chain g residue 22 ARG Chi-restraints excluded: chain g residue 40 LEU Chi-restraints excluded: chain g residue 107 VAL Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain g residue 140 HIS Chi-restraints excluded: chain g residue 148 THR Chi-restraints excluded: chain g residue 152 LEU Chi-restraints excluded: chain g residue 160 VAL Chi-restraints excluded: chain g residue 193 LYS Chi-restraints excluded: chain g residue 195 THR Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 244 ASP Chi-restraints excluded: chain g residue 245 THR Chi-restraints excluded: chain g residue 254 ARG Chi-restraints excluded: chain g residue 286 LEU Chi-restraints excluded: chain g residue 298 VAL Chi-restraints excluded: chain g residue 299 GLU Chi-restraints excluded: chain g residue 300 ILE Chi-restraints excluded: chain g residue 319 MET Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 42 GLU Chi-restraints excluded: chain d residue 49 ILE Chi-restraints excluded: chain d residue 65 LEU Chi-restraints excluded: chain d residue 88 THR Chi-restraints excluded: chain d residue 112 THR Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 219 ILE Chi-restraints excluded: chain d residue 251 SER Chi-restraints excluded: chain d residue 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 303 GLU Chi-restraints excluded: chain d residue 311 SER Chi-restraints excluded: chain d residue 321 LEU Chi-restraints excluded: chain d residue 326 GLU Chi-restraints excluded: chain d residue 331 SER Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 85 ASP Chi-restraints excluded: chain f residue 93 LEU Chi-restraints excluded: chain f residue 121 LEU Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain f residue 160 VAL Chi-restraints excluded: chain f residue 166 ARG Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 185 LEU Chi-restraints excluded: chain f residue 187 ASP Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 ILE Chi-restraints excluded: chain f residue 227 THR Chi-restraints excluded: chain f residue 228 GLU Chi-restraints excluded: chain f residue 230 THR Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 319 MET Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 24 VAL Chi-restraints excluded: chain i residue 33 LYS Chi-restraints excluded: chain i residue 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain i residue 139 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 120 GLU Chi-restraints excluded: chain e residue 134 THR Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 59 LYS Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 83 SER Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 134 VAL Chi-restraints excluded: chain j residue 136 GLU Chi-restraints excluded: chain j residue 143 LEU Chi-restraints excluded: chain j residue 145 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 548 optimal weight: 8.9990 chunk 919 optimal weight: 6.9990 chunk 131 optimal weight: 0.8980 chunk 82 optimal weight: 0.9990 chunk 816 optimal weight: 9.9990 chunk 620 optimal weight: 7.9990 chunk 267 optimal weight: 10.0000 chunk 447 optimal weight: 7.9990 chunk 563 optimal weight: 40.0000 chunk 448 optimal weight: 0.0370 chunk 126 optimal weight: 6.9990 overall best weight: 3.1864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 116 ASN b 84 ASN M 238 GLN L 84 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3936 r_free = 0.3936 target = 0.160762 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3534 r_free = 0.3534 target = 0.127923 restraints weight = 92042.352| |-----------------------------------------------------------------------------| r_work (start): 0.3530 rms_B_bonded: 1.47 r_work: 0.3204 rms_B_bonded: 2.14 restraints_weight: 0.5000 r_work: 0.3082 rms_B_bonded: 4.09 restraints_weight: 0.2500 r_work (final): 0.3082 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7915 moved from start: 0.2631 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 77358 Z= 0.198 Angle : 0.581 10.727 104184 Z= 0.316 Chirality : 0.045 0.182 12330 Planarity : 0.004 0.078 13044 Dihedral : 6.285 59.108 10424 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.23 % Favored : 95.77 % Rotamer: Outliers : 6.44 % Allowed : 24.01 % Favored : 69.55 % 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: -0.78 (0.08), residues: 9636 helix: 1.25 (0.10), residues: 2688 sheet: -0.16 (0.11), residues: 1884 loop : -1.70 (0.08), residues: 5064 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP Q 119 HIS 0.006 0.001 HIS d 250 PHE 0.030 0.002 PHE W 146 TYR 0.030 0.002 TYR W 60 ARG 0.007 0.000 ARG M 22 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1313 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 547 poor density : 766 time to evaluate : 7.305 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 65 LEU cc_start: 0.7499 (OUTLIER) cc_final: 0.7293 (tp) REVERT: D 141 GLU cc_start: 0.7184 (OUTLIER) cc_final: 0.6730 (mp0) REVERT: D 194 MET cc_start: 0.5860 (ttt) cc_final: 0.5355 (ttm) REVERT: D 353 GLU cc_start: 0.7706 (OUTLIER) cc_final: 0.7284 (mp0) REVERT: A 30 MET cc_start: 0.5379 (OUTLIER) cc_final: 0.3760 (mmm) REVERT: A 135 LYS cc_start: 0.6653 (OUTLIER) cc_final: 0.6018 (mmmt) REVERT: A 254 ARG cc_start: 0.8232 (ttt-90) cc_final: 0.7918 (ttt-90) REVERT: A 303 GLU cc_start: 0.7241 (OUTLIER) cc_final: 0.6571 (tp30) REVERT: A 326 GLU cc_start: 0.7544 (OUTLIER) cc_final: 0.6539 (mp0) REVERT: C 68 ASN cc_start: 0.5733 (p0) cc_final: 0.5474 (p0) REVERT: C 166 ARG cc_start: 0.5340 (OUTLIER) cc_final: 0.3576 (tmt170) REVERT: B 24 VAL cc_start: 0.8668 (OUTLIER) cc_final: 0.8041 (t) REVERT: B 35 GLU cc_start: 0.8418 (OUTLIER) cc_final: 0.7820 (mm-30) REVERT: E 7 ARG cc_start: 0.6647 (OUTLIER) cc_final: 0.6291 (ttt90) REVERT: E 139 LEU cc_start: 0.6839 (OUTLIER) cc_final: 0.6376 (mt) REVERT: b 16 LYS cc_start: 0.8300 (OUTLIER) cc_final: 0.7855 (tttp) REVERT: b 131 GLU cc_start: 0.5093 (mm-30) cc_final: 0.4748 (mt-10) REVERT: V 15 LEU cc_start: 0.7244 (tp) cc_final: 0.6794 (mm) REVERT: V 66 MET cc_start: 0.5323 (mmm) cc_final: 0.5047 (mmt) REVERT: V 141 GLU cc_start: 0.7244 (OUTLIER) cc_final: 0.6722 (mp0) REVERT: V 202 ARG cc_start: 0.6440 (mtp85) cc_final: 0.6119 (mtp85) REVERT: V 221 ARG cc_start: 0.7043 (OUTLIER) cc_final: 0.6711 (tpp-160) REVERT: V 316 LEU cc_start: 0.7069 (OUTLIER) cc_final: 0.6676 (mt) REVERT: M 15 LEU cc_start: 0.6372 (OUTLIER) cc_final: 0.6011 (mt) REVERT: M 31 VAL cc_start: 0.5654 (OUTLIER) cc_final: 0.5140 (m) REVERT: M 80 ILE cc_start: 0.4549 (OUTLIER) cc_final: 0.4251 (tt) REVERT: M 213 GLU cc_start: 0.3744 (OUTLIER) cc_final: 0.3258 (tm-30) REVERT: M 217 ILE cc_start: 0.6465 (OUTLIER) cc_final: 0.6138 (mm) REVERT: M 248 ILE cc_start: 0.8445 (OUTLIER) cc_final: 0.8091 (mm) REVERT: S 23 SER cc_start: 0.2548 (OUTLIER) cc_final: 0.2269 (t) REVERT: S 30 MET cc_start: 0.4272 (tpt) cc_final: 0.3634 (tpt) REVERT: S 96 LYS cc_start: 0.5003 (mppt) cc_final: 0.4529 (tppt) REVERT: S 103 MET cc_start: 0.6055 (ttt) cc_final: 0.5836 (ttt) REVERT: S 166 ARG cc_start: 0.5912 (OUTLIER) cc_final: 0.2812 (tmt170) REVERT: S 174 THR cc_start: 0.7523 (OUTLIER) cc_final: 0.7186 (t) REVERT: S 190 ASP cc_start: 0.7321 (t70) cc_final: 0.7078 (m-30) REVERT: S 244 ASP cc_start: 0.7732 (OUTLIER) cc_final: 0.7496 (t0) REVERT: S 254 ARG cc_start: 0.8132 (tpp-160) cc_final: 0.7554 (ttp80) REVERT: S 303 GLU cc_start: 0.6974 (mm-30) cc_final: 0.6723 (mp0) REVERT: k 20 ASP cc_start: 0.8384 (t70) cc_final: 0.8026 (t0) REVERT: k 57 LYS cc_start: 0.8594 (OUTLIER) cc_final: 0.8249 (tptm) REVERT: P 33 LYS cc_start: 0.8366 (OUTLIER) cc_final: 0.8110 (tttm) REVERT: P 35 GLU cc_start: 0.8377 (OUTLIER) cc_final: 0.7803 (mm-30) REVERT: P 57 LYS cc_start: 0.8483 (OUTLIER) cc_final: 0.8224 (tmtm) REVERT: Y 7 ARG cc_start: 0.6201 (OUTLIER) cc_final: 0.5784 (tpm170) REVERT: n 1 MET cc_start: 0.6809 (OUTLIER) cc_final: 0.6385 (ttm) REVERT: n 13 GLU cc_start: 0.8211 (OUTLIER) cc_final: 0.7953 (mm-30) REVERT: n 96 ARG cc_start: 0.8316 (OUTLIER) cc_final: 0.7897 (ttt180) REVERT: W 87 GLN cc_start: 0.6687 (mm-40) cc_final: 0.6467 (mp10) REVERT: W 166 ARG cc_start: 0.6837 (tpt90) cc_final: 0.6525 (tpt90) REVERT: W 178 GLN cc_start: 0.8551 (mt0) cc_final: 0.8290 (mt0) REVERT: W 194 MET cc_start: 0.6218 (ttt) cc_final: 0.5519 (ttm) REVERT: W 202 ARG cc_start: 0.6610 (mtp85) cc_final: 0.6402 (mtp85) REVERT: N 31 VAL cc_start: 0.5623 (OUTLIER) cc_final: 0.5133 (m) REVERT: N 49 ILE cc_start: 0.4382 (OUTLIER) cc_final: 0.3851 (tp) REVERT: N 70 ASN cc_start: 0.2628 (t0) cc_final: 0.1919 (p0) REVERT: N 79 VAL cc_start: 0.4282 (t) cc_final: 0.3913 (m) REVERT: N 143 ILE cc_start: 0.6820 (OUTLIER) cc_final: 0.6266 (tp) REVERT: N 188 VAL cc_start: 0.5833 (t) cc_final: 0.5343 (p) REVERT: N 255 LYS cc_start: 0.8205 (OUTLIER) cc_final: 0.7727 (ttpp) REVERT: N 303 GLU cc_start: 0.7637 (OUTLIER) cc_final: 0.7197 (tp30) REVERT: N 326 GLU cc_start: 0.7594 (OUTLIER) cc_final: 0.6560 (mp0) REVERT: T 28 ILE cc_start: 0.7172 (mt) cc_final: 0.6813 (mt) REVERT: T 103 MET cc_start: 0.5812 (ttt) cc_final: 0.5335 (ttp) REVERT: T 166 ARG cc_start: 0.5230 (OUTLIER) cc_final: 0.5013 (ttm-80) REVERT: T 185 LEU cc_start: 0.5977 (OUTLIER) cc_final: 0.5633 (mp) REVERT: T 202 ARG cc_start: 0.6632 (mtt-85) cc_final: 0.5967 (mtm110) REVERT: T 228 GLU cc_start: 0.5873 (OUTLIER) cc_final: 0.5600 (tp30) REVERT: T 302 PHE cc_start: 0.7123 (m-80) cc_final: 0.6794 (t80) REVERT: T 319 MET cc_start: 0.6361 (mtt) cc_final: 0.6160 (mtt) REVERT: l 31 GLN cc_start: 0.8248 (tt0) cc_final: 0.7921 (tm-30) REVERT: l 33 LYS cc_start: 0.8759 (OUTLIER) cc_final: 0.8474 (tttt) REVERT: l 128 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7484 (tm-30) REVERT: Q 33 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.8024 (mtpm) REVERT: Q 35 GLU cc_start: 0.8591 (OUTLIER) cc_final: 0.8334 (mm-30) REVERT: Q 57 LYS cc_start: 0.8450 (OUTLIER) cc_final: 0.7795 (mtpt) REVERT: Z 31 GLN cc_start: 0.8623 (tt0) cc_final: 0.8407 (tt0) REVERT: Z 139 LEU cc_start: 0.7096 (OUTLIER) cc_final: 0.6667 (mt) REVERT: o 16 LYS cc_start: 0.8421 (OUTLIER) cc_final: 0.8101 (tttp) REVERT: o 104 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7570 (mt-10) REVERT: I 141 GLU cc_start: 0.7195 (OUTLIER) cc_final: 0.6718 (mp0) REVERT: I 194 MET cc_start: 0.5788 (ttt) cc_final: 0.5315 (ttm) REVERT: I 353 GLU cc_start: 0.7625 (OUTLIER) cc_final: 0.7246 (mt-10) REVERT: F 30 MET cc_start: 0.5398 (OUTLIER) cc_final: 0.3803 (mmm) REVERT: F 254 ARG cc_start: 0.8204 (ttt-90) cc_final: 0.7897 (ttt-90) REVERT: F 326 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.6571 (mp0) REVERT: H 68 ASN cc_start: 0.6137 (p0) cc_final: 0.5735 (p0) REVERT: G 24 VAL cc_start: 0.8636 (OUTLIER) cc_final: 0.7983 (t) REVERT: G 35 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7790 (mm-30) REVERT: G 120 GLU cc_start: 0.8420 (OUTLIER) cc_final: 0.7631 (tm-30) REVERT: J 7 ARG cc_start: 0.6621 (OUTLIER) cc_final: 0.6255 (ttt90) REVERT: J 139 LEU cc_start: 0.6803 (OUTLIER) cc_final: 0.6375 (mt) REVERT: L 16 LYS cc_start: 0.8298 (OUTLIER) cc_final: 0.7855 (tttp) REVERT: L 131 GLU cc_start: 0.5063 (mm-30) cc_final: 0.4723 (mt-10) REVERT: X 15 LEU cc_start: 0.7222 (tp) cc_final: 0.6770 (mm) REVERT: X 141 GLU cc_start: 0.7249 (OUTLIER) cc_final: 0.6721 (mp0) REVERT: X 194 MET cc_start: 0.6508 (OUTLIER) cc_final: 0.6206 (ttm) REVERT: X 202 ARG cc_start: 0.6341 (mtp85) cc_final: 0.5879 (mtp85) REVERT: X 221 ARG cc_start: 0.7040 (OUTLIER) cc_final: 0.6717 (tpp-160) REVERT: X 316 LEU cc_start: 0.7066 (OUTLIER) cc_final: 0.6671 (mt) REVERT: O 15 LEU cc_start: 0.6368 (OUTLIER) cc_final: 0.6019 (mt) REVERT: O 31 VAL cc_start: 0.5654 (OUTLIER) cc_final: 0.5153 (m) REVERT: O 213 GLU cc_start: 0.3753 (OUTLIER) cc_final: 0.3259 (tm-30) REVERT: O 217 ILE cc_start: 0.6463 (OUTLIER) cc_final: 0.6132 (mm) REVERT: O 326 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.6376 (mp0) REVERT: U 23 SER cc_start: 0.2563 (OUTLIER) cc_final: 0.2293 (t) REVERT: U 30 MET cc_start: 0.4404 (tpt) cc_final: 0.3381 (tpt) REVERT: U 74 LYS cc_start: 0.6301 (OUTLIER) cc_final: 0.6048 (tmmm) REVERT: U 166 ARG cc_start: 0.5909 (OUTLIER) cc_final: 0.2793 (tmt170) REVERT: U 254 ARG cc_start: 0.8148 (tpp-160) cc_final: 0.7913 (tpp-160) REVERT: U 303 GLU cc_start: 0.6953 (mm-30) cc_final: 0.6703 (mp0) REVERT: m 20 ASP cc_start: 0.8379 (t70) cc_final: 0.8029 (t0) REVERT: m 57 LYS cc_start: 0.8595 (OUTLIER) cc_final: 0.8260 (tptm) REVERT: R 33 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.8131 (tttm) REVERT: R 35 GLU cc_start: 0.8381 (OUTLIER) cc_final: 0.7822 (mm-30) REVERT: c 7 ARG cc_start: 0.6224 (OUTLIER) cc_final: 0.5808 (tpm170) REVERT: p 1 MET cc_start: 0.6822 (OUTLIER) cc_final: 0.6397 (ttm) REVERT: p 13 GLU cc_start: 0.8198 (OUTLIER) cc_final: 0.7939 (mm-30) REVERT: p 96 ARG cc_start: 0.8318 (OUTLIER) cc_final: 0.7894 (ttt180) REVERT: g 87 GLN cc_start: 0.6700 (mm-40) cc_final: 0.6468 (mp10) REVERT: g 166 ARG cc_start: 0.6826 (tpt90) cc_final: 0.6552 (tpt90) REVERT: g 178 GLN cc_start: 0.8535 (mt0) cc_final: 0.8296 (mt0) REVERT: g 193 LYS cc_start: 0.6083 (OUTLIER) cc_final: 0.5648 (ptmm) REVERT: g 291 LEU cc_start: 0.8101 (mp) cc_final: 0.7822 (mp) REVERT: g 346 GLU cc_start: 0.7130 (mt-10) cc_final: 0.6928 (mt-10) REVERT: d 31 VAL cc_start: 0.5386 (OUTLIER) cc_final: 0.4905 (m) REVERT: d 49 ILE cc_start: 0.4274 (OUTLIER) cc_final: 0.3743 (tp) REVERT: d 70 ASN cc_start: 0.3005 (t0) cc_final: 0.2145 (p0) REVERT: d 79 VAL cc_start: 0.4309 (t) cc_final: 0.4002 (m) REVERT: d 143 ILE cc_start: 0.6830 (OUTLIER) cc_final: 0.6272 (tp) REVERT: d 194 MET cc_start: 0.4495 (ttm) cc_final: 0.4275 (ttp) REVERT: d 255 LYS cc_start: 0.8210 (OUTLIER) cc_final: 0.7709 (tppp) REVERT: d 303 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7202 (tp30) REVERT: d 326 GLU cc_start: 0.7580 (OUTLIER) cc_final: 0.6537 (mp0) REVERT: f 28 ILE cc_start: 0.7150 (mt) cc_final: 0.6727 (mt) REVERT: f 53 LEU cc_start: 0.4669 (mt) cc_final: 0.4060 (mt) REVERT: f 65 LEU cc_start: 0.6655 (OUTLIER) cc_final: 0.6134 (tt) REVERT: f 66 MET cc_start: 0.3104 (tpt) cc_final: 0.2675 (tpp) REVERT: f 166 ARG cc_start: 0.5344 (OUTLIER) cc_final: 0.5082 (ttm-80) REVERT: f 185 LEU cc_start: 0.5955 (OUTLIER) cc_final: 0.5598 (mp) REVERT: f 202 ARG cc_start: 0.6616 (mtt-85) cc_final: 0.5940 (mtm110) REVERT: f 228 GLU cc_start: 0.6050 (OUTLIER) cc_final: 0.5557 (pp20) REVERT: f 302 PHE cc_start: 0.7099 (m-80) cc_final: 0.6899 (t80) REVERT: f 319 MET cc_start: 0.6310 (OUTLIER) cc_final: 0.6098 (mtt) REVERT: i 4 MET cc_start: 0.8197 (OUTLIER) cc_final: 0.7781 (tmm) REVERT: i 31 GLN cc_start: 0.8260 (tt0) cc_final: 0.7909 (tm-30) REVERT: e 33 LYS cc_start: 0.8466 (OUTLIER) cc_final: 0.8101 (mtpm) REVERT: e 35 GLU cc_start: 0.8614 (OUTLIER) cc_final: 0.8361 (mm-30) REVERT: e 57 LYS cc_start: 0.8439 (OUTLIER) cc_final: 0.7779 (mtpt) REVERT: h 31 GLN cc_start: 0.8609 (tt0) cc_final: 0.8388 (tt0) REVERT: h 139 LEU cc_start: 0.7135 (OUTLIER) cc_final: 0.6690 (mt) REVERT: j 104 GLU cc_start: 0.8157 (OUTLIER) cc_final: 0.7563 (mt-10) outliers start: 547 outliers final: 326 residues processed: 1242 average time/residue: 1.4212 time to fit residues: 2374.3024 Evaluate side-chains 1140 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 424 poor density : 716 time to evaluate : 7.084 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 22 ARG Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 223 VAL Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 286 LEU Chi-restraints excluded: chain D residue 300 ILE Chi-restraints excluded: chain D residue 310 LYS Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain A residue 30 MET Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 135 LYS Chi-restraints excluded: chain A residue 143 ILE Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 200 GLU Chi-restraints excluded: chain A residue 209 ILE Chi-restraints excluded: chain A residue 248 ILE Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 303 GLU Chi-restraints excluded: chain A residue 306 LYS Chi-restraints excluded: chain A residue 311 SER Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 319 MET Chi-restraints excluded: chain A residue 326 GLU Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain C residue 9 ASN Chi-restraints excluded: chain C residue 36 LYS Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 166 ARG Chi-restraints excluded: chain C residue 185 LEU Chi-restraints excluded: chain C residue 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 211 ILE Chi-restraints excluded: chain C residue 244 ASP Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 319 MET Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 79 ILE Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain E residue 7 ARG Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 16 LYS Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 118 ILE Chi-restraints excluded: chain V residue 141 GLU Chi-restraints excluded: chain V residue 152 LEU Chi-restraints excluded: chain V residue 160 VAL Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 221 ARG Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 229 LEU Chi-restraints excluded: chain V residue 300 ILE Chi-restraints excluded: chain V residue 316 LEU Chi-restraints excluded: chain V residue 320 THR Chi-restraints excluded: chain M residue 15 LEU Chi-restraints excluded: chain M residue 31 VAL Chi-restraints excluded: chain M residue 80 ILE Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 146 PHE Chi-restraints excluded: chain M residue 148 THR Chi-restraints excluded: chain M residue 182 TYR Chi-restraints excluded: chain M residue 213 GLU Chi-restraints excluded: chain M residue 217 ILE Chi-restraints excluded: chain M residue 227 THR Chi-restraints excluded: chain M residue 248 ILE Chi-restraints excluded: chain M residue 251 SER Chi-restraints excluded: chain M residue 298 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 23 SER Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 74 LYS Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain S residue 101 LEU Chi-restraints excluded: chain S residue 121 LEU Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 166 ARG Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 211 ILE Chi-restraints excluded: chain S residue 227 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 256 VAL Chi-restraints excluded: chain S residue 295 ASP Chi-restraints excluded: chain S residue 314 VAL Chi-restraints excluded: chain S residue 319 MET Chi-restraints excluded: chain S residue 320 THR Chi-restraints excluded: chain S residue 338 LYS Chi-restraints excluded: chain S residue 350 LEU Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 57 LYS Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 SER Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 33 LYS Chi-restraints excluded: chain P residue 35 GLU Chi-restraints excluded: chain P residue 57 LYS Chi-restraints excluded: chain P residue 69 SER Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 34 MET Chi-restraints excluded: chain Y residue 61 SER Chi-restraints excluded: chain Y residue 83 SER Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 75 ARG Chi-restraints excluded: chain n residue 82 GLU Chi-restraints excluded: chain n residue 84 ASN Chi-restraints excluded: chain n residue 96 ARG Chi-restraints excluded: chain n residue 134 VAL Chi-restraints excluded: chain n residue 139 LYS Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain W residue 22 ARG Chi-restraints excluded: chain W residue 40 LEU Chi-restraints excluded: chain W residue 63 LEU Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 211 ILE Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 244 ASP Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 31 VAL Chi-restraints excluded: chain N residue 38 LEU Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 49 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 143 ILE Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 255 LYS Chi-restraints excluded: chain N residue 298 VAL Chi-restraints excluded: chain N residue 303 GLU Chi-restraints excluded: chain N residue 311 SER Chi-restraints excluded: chain N residue 321 LEU Chi-restraints excluded: chain N residue 326 GLU Chi-restraints excluded: chain N residue 331 SER Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 121 LEU Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 166 ARG Chi-restraints excluded: chain T residue 176 LEU Chi-restraints excluded: chain T residue 185 LEU Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 209 ILE Chi-restraints excluded: chain T residue 212 LYS Chi-restraints excluded: chain T residue 227 THR Chi-restraints excluded: chain T residue 228 GLU Chi-restraints excluded: chain T residue 230 THR Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 320 THR Chi-restraints excluded: chain l residue 24 VAL Chi-restraints excluded: chain l residue 33 LYS Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 128 GLU Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain Q residue 24 VAL Chi-restraints excluded: chain Q residue 33 LYS Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 57 LYS Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Z residue 51 THR Chi-restraints excluded: chain Z residue 59 LYS Chi-restraints excluded: chain Z residue 83 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 16 LYS Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 VAL Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain o residue 145 LEU Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 193 LYS Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 300 ILE Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 30 MET Chi-restraints excluded: chain F residue 38 LEU Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 191 ILE Chi-restraints excluded: chain F residue 200 GLU Chi-restraints excluded: chain F residue 209 ILE Chi-restraints excluded: chain F residue 298 VAL Chi-restraints excluded: chain F residue 306 LYS Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 326 GLU Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 9 ASN Chi-restraints excluded: chain H residue 36 LYS Chi-restraints excluded: chain H residue 66 MET Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 211 ILE Chi-restraints excluded: chain H residue 244 ASP Chi-restraints excluded: chain H residue 256 VAL Chi-restraints excluded: chain H residue 319 MET Chi-restraints excluded: chain H residue 320 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 350 LEU Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 64 LEU Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 139 LEU Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 79 ILE Chi-restraints excluded: chain G residue 120 GLU Chi-restraints excluded: chain G residue 139 LEU Chi-restraints excluded: chain J residue 7 ARG Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 83 SER Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 13 GLU Chi-restraints excluded: chain L residue 16 LYS Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain X residue 85 ASP Chi-restraints excluded: chain X residue 107 VAL Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 141 GLU Chi-restraints excluded: chain X residue 160 VAL Chi-restraints excluded: chain X residue 193 LYS Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 221 ARG Chi-restraints excluded: chain X residue 223 VAL Chi-restraints excluded: chain X residue 229 LEU Chi-restraints excluded: chain X residue 316 LEU Chi-restraints excluded: chain X residue 320 THR Chi-restraints excluded: chain O residue 15 LEU Chi-restraints excluded: chain O residue 31 VAL Chi-restraints excluded: chain O residue 66 MET Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 112 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 146 PHE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 213 GLU Chi-restraints excluded: chain O residue 217 ILE Chi-restraints excluded: chain O residue 227 THR Chi-restraints excluded: chain O residue 251 SER Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 326 GLU Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 23 SER Chi-restraints excluded: chain U residue 74 LYS Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 121 LEU Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 166 ARG Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 211 ILE Chi-restraints excluded: chain U residue 227 THR Chi-restraints excluded: chain U residue 244 ASP Chi-restraints excluded: chain U residue 256 VAL Chi-restraints excluded: chain U residue 295 ASP Chi-restraints excluded: chain U residue 314 VAL Chi-restraints excluded: chain U residue 320 THR Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 350 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 57 LYS Chi-restraints excluded: chain m residue 64 LEU Chi-restraints excluded: chain m residue 69 SER Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain m residue 128 GLU Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 33 LYS Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 69 SER Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain c residue 7 ARG Chi-restraints excluded: chain c residue 34 MET Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 83 SER Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 75 ARG Chi-restraints excluded: chain p residue 84 ASN Chi-restraints excluded: chain p residue 96 ARG Chi-restraints excluded: chain p residue 134 VAL Chi-restraints excluded: chain p residue 139 LYS Chi-restraints excluded: chain p residue 145 LEU Chi-restraints excluded: chain g residue 22 ARG Chi-restraints excluded: chain g residue 25 ARG Chi-restraints excluded: chain g residue 40 LEU Chi-restraints excluded: chain g residue 160 VAL Chi-restraints excluded: chain g residue 193 LYS Chi-restraints excluded: chain g residue 195 THR Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 244 ASP Chi-restraints excluded: chain g residue 298 VAL Chi-restraints excluded: chain g residue 300 ILE Chi-restraints excluded: chain g residue 319 MET Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 38 LEU Chi-restraints excluded: chain d residue 42 GLU Chi-restraints excluded: chain d residue 49 ILE Chi-restraints excluded: chain d residue 65 LEU Chi-restraints excluded: chain d residue 88 THR Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 248 ILE Chi-restraints excluded: chain d residue 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 303 GLU Chi-restraints excluded: chain d residue 321 LEU Chi-restraints excluded: chain d residue 326 GLU Chi-restraints excluded: chain d residue 331 SER Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 81 GLU Chi-restraints excluded: chain f residue 85 ASP Chi-restraints excluded: chain f residue 121 LEU Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain f residue 160 VAL Chi-restraints excluded: chain f residue 166 ARG Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 185 LEU Chi-restraints excluded: chain f residue 187 ASP Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 ILE Chi-restraints excluded: chain f residue 227 THR Chi-restraints excluded: chain f residue 228 GLU Chi-restraints excluded: chain f residue 230 THR Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 319 MET Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 24 VAL Chi-restraints excluded: chain i residue 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain i residue 139 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 57 LYS Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 134 THR Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 59 LYS Chi-restraints excluded: chain h residue 83 SER Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 134 VAL Chi-restraints excluded: chain j residue 136 GLU Chi-restraints excluded: chain j residue 143 LEU Chi-restraints excluded: chain j residue 145 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 281 optimal weight: 5.9990 chunk 479 optimal weight: 0.9990 chunk 363 optimal weight: 30.0000 chunk 321 optimal weight: 20.0000 chunk 386 optimal weight: 9.9990 chunk 51 optimal weight: 10.0000 chunk 706 optimal weight: 20.0000 chunk 767 optimal weight: 5.9990 chunk 849 optimal weight: 5.9990 chunk 425 optimal weight: 10.0000 chunk 227 optimal weight: 6.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 53 ASN b 84 ASN V 178 GLN n 84 ASN T 44 HIS F 116 ASN L 84 ASN X 178 GLN f 44 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3919 r_free = 0.3919 target = 0.159312 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3517 r_free = 0.3517 target = 0.126616 restraints weight = 91489.724| |-----------------------------------------------------------------------------| r_work (start): 0.3512 rms_B_bonded: 1.44 r_work: 0.3170 rms_B_bonded: 2.17 restraints_weight: 0.5000 r_work: 0.3043 rms_B_bonded: 4.05 restraints_weight: 0.2500 r_work (final): 0.3043 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7947 moved from start: 0.2755 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 77358 Z= 0.275 Angle : 0.655 8.749 104184 Z= 0.356 Chirality : 0.047 0.180 12330 Planarity : 0.004 0.089 13044 Dihedral : 6.413 59.685 10394 Min Nonbonded Distance : 2.412 Molprobity Statistics. All-atom Clashscore : 5.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.67 % Favored : 95.33 % Rotamer: Outliers : 6.56 % Allowed : 24.19 % Favored : 69.26 % 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: -0.91 (0.08), residues: 9636 helix: 1.07 (0.10), residues: 2670 sheet: -0.25 (0.11), residues: 1890 loop : -1.72 (0.08), residues: 5076 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP e 119 HIS 0.007 0.001 HIS d 250 PHE 0.031 0.002 PHE W 146 TYR 0.027 0.002 TYR W 60 ARG 0.009 0.001 ARG O 22 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1280 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 557 poor density : 723 time to evaluate : 7.157 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: D 107 VAL cc_start: 0.6622 (t) cc_final: 0.6040 (m) REVERT: D 141 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.6824 (mp0) REVERT: D 194 MET cc_start: 0.5850 (ttt) cc_final: 0.5316 (ttm) REVERT: D 353 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.7308 (mp0) REVERT: A 30 MET cc_start: 0.5353 (OUTLIER) cc_final: 0.3861 (mmm) REVERT: A 135 LYS cc_start: 0.6679 (OUTLIER) cc_final: 0.6130 (mmmt) REVERT: A 254 ARG cc_start: 0.8316 (ttt-90) cc_final: 0.7991 (ttt-90) REVERT: A 303 GLU cc_start: 0.7337 (OUTLIER) cc_final: 0.6638 (tp30) REVERT: A 326 GLU cc_start: 0.7609 (OUTLIER) cc_final: 0.6516 (mp0) REVERT: C 85 ASP cc_start: 0.4157 (OUTLIER) cc_final: 0.3772 (t70) REVERT: C 166 ARG cc_start: 0.5338 (OUTLIER) cc_final: 0.3730 (tmt170) REVERT: B 24 VAL cc_start: 0.8744 (OUTLIER) cc_final: 0.8081 (t) REVERT: B 35 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7766 (mm-30) REVERT: B 120 GLU cc_start: 0.8440 (OUTLIER) cc_final: 0.7533 (tm-30) REVERT: E 7 ARG cc_start: 0.6676 (OUTLIER) cc_final: 0.6325 (ttt90) REVERT: E 139 LEU cc_start: 0.7127 (OUTLIER) cc_final: 0.6597 (mt) REVERT: b 16 LYS cc_start: 0.8339 (OUTLIER) cc_final: 0.7903 (tttp) REVERT: b 131 GLU cc_start: 0.5134 (mm-30) cc_final: 0.4769 (mt-10) REVERT: V 15 LEU cc_start: 0.7218 (tp) cc_final: 0.6744 (mm) REVERT: V 66 MET cc_start: 0.5313 (mmm) cc_final: 0.5014 (mmt) REVERT: V 141 GLU cc_start: 0.7198 (OUTLIER) cc_final: 0.6654 (mp0) REVERT: V 202 ARG cc_start: 0.6424 (mtp85) cc_final: 0.5918 (mtp85) REVERT: V 221 ARG cc_start: 0.7095 (OUTLIER) cc_final: 0.6755 (tpp-160) REVERT: V 316 LEU cc_start: 0.7089 (OUTLIER) cc_final: 0.6670 (mt) REVERT: M 15 LEU cc_start: 0.6388 (OUTLIER) cc_final: 0.6023 (mt) REVERT: M 31 VAL cc_start: 0.5649 (OUTLIER) cc_final: 0.5130 (m) REVERT: M 213 GLU cc_start: 0.3726 (OUTLIER) cc_final: 0.3215 (tm-30) REVERT: M 217 ILE cc_start: 0.6514 (OUTLIER) cc_final: 0.6175 (mm) REVERT: M 248 ILE cc_start: 0.8441 (OUTLIER) cc_final: 0.8090 (mm) REVERT: M 326 GLU cc_start: 0.7635 (OUTLIER) cc_final: 0.6358 (mp0) REVERT: S 23 SER cc_start: 0.2413 (OUTLIER) cc_final: 0.2115 (t) REVERT: S 30 MET cc_start: 0.4242 (tpt) cc_final: 0.3620 (tpt) REVERT: S 74 LYS cc_start: 0.6313 (OUTLIER) cc_final: 0.6105 (tmmm) REVERT: S 96 LYS cc_start: 0.5040 (mppt) cc_final: 0.4499 (tppt) REVERT: S 166 ARG cc_start: 0.5907 (OUTLIER) cc_final: 0.2767 (tmt170) REVERT: S 174 THR cc_start: 0.7561 (OUTLIER) cc_final: 0.7201 (t) REVERT: S 190 ASP cc_start: 0.7397 (t70) cc_final: 0.7115 (m-30) REVERT: S 244 ASP cc_start: 0.7802 (OUTLIER) cc_final: 0.7564 (t0) REVERT: S 254 ARG cc_start: 0.7986 (tpp-160) cc_final: 0.7464 (ttp80) REVERT: S 303 GLU cc_start: 0.7051 (mm-30) cc_final: 0.6801 (mp0) REVERT: k 20 ASP cc_start: 0.8387 (t70) cc_final: 0.7986 (t0) REVERT: k 57 LYS cc_start: 0.8571 (OUTLIER) cc_final: 0.8259 (tptm) REVERT: P 33 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.8228 (tttm) REVERT: P 35 GLU cc_start: 0.8400 (OUTLIER) cc_final: 0.7857 (mm-30) REVERT: P 57 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8310 (tmtm) REVERT: Y 7 ARG cc_start: 0.6228 (OUTLIER) cc_final: 0.5820 (tpm170) REVERT: n 1 MET cc_start: 0.6709 (OUTLIER) cc_final: 0.6352 (ttm) REVERT: n 13 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7859 (mm-30) REVERT: n 96 ARG cc_start: 0.8375 (OUTLIER) cc_final: 0.7953 (ttt180) REVERT: W 87 GLN cc_start: 0.6655 (mm-40) cc_final: 0.6385 (mp10) REVERT: W 166 ARG cc_start: 0.6883 (tpt90) cc_final: 0.6591 (tpt90) REVERT: W 194 MET cc_start: 0.6167 (ttt) cc_final: 0.5461 (ttm) REVERT: W 202 ARG cc_start: 0.6548 (mtp85) cc_final: 0.6313 (mtp85) REVERT: N 31 VAL cc_start: 0.5419 (OUTLIER) cc_final: 0.5001 (m) REVERT: N 49 ILE cc_start: 0.4351 (OUTLIER) cc_final: 0.3798 (tp) REVERT: N 70 ASN cc_start: 0.2597 (t0) cc_final: 0.1930 (p0) REVERT: N 79 VAL cc_start: 0.4437 (t) cc_final: 0.4130 (m) REVERT: N 188 VAL cc_start: 0.5793 (t) cc_final: 0.5329 (p) REVERT: N 191 ILE cc_start: 0.5702 (OUTLIER) cc_final: 0.5419 (mm) REVERT: N 255 LYS cc_start: 0.8220 (OUTLIER) cc_final: 0.7780 (ttpp) REVERT: N 303 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.6987 (tp30) REVERT: N 306 LYS cc_start: 0.8080 (OUTLIER) cc_final: 0.7875 (ttpt) REVERT: N 326 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.6476 (mp0) REVERT: N 346 GLU cc_start: 0.4819 (pm20) cc_final: 0.4526 (pm20) REVERT: T 28 ILE cc_start: 0.7200 (mt) cc_final: 0.6811 (mt) REVERT: T 53 LEU cc_start: 0.4593 (mt) cc_final: 0.4029 (mt) REVERT: T 65 LEU cc_start: 0.6676 (OUTLIER) cc_final: 0.6231 (tt) REVERT: T 103 MET cc_start: 0.5924 (ttt) cc_final: 0.5456 (ttp) REVERT: T 185 LEU cc_start: 0.6001 (OUTLIER) cc_final: 0.5643 (mp) REVERT: T 202 ARG cc_start: 0.6677 (mtt-85) cc_final: 0.6009 (mtm110) REVERT: T 228 GLU cc_start: 0.6188 (OUTLIER) cc_final: 0.5855 (tp30) REVERT: T 319 MET cc_start: 0.6309 (OUTLIER) cc_final: 0.6093 (mtt) REVERT: l 31 GLN cc_start: 0.8345 (tt0) cc_final: 0.7982 (tm-30) REVERT: l 33 LYS cc_start: 0.8756 (OUTLIER) cc_final: 0.8463 (tttt) REVERT: Q 35 GLU cc_start: 0.8577 (OUTLIER) cc_final: 0.8111 (mp0) REVERT: Q 46 GLN cc_start: 0.8131 (tt0) cc_final: 0.7863 (tt0) REVERT: Z 7 ARG cc_start: 0.6814 (OUTLIER) cc_final: 0.6143 (ttt90) REVERT: Z 31 GLN cc_start: 0.8656 (tt0) cc_final: 0.8449 (tm-30) REVERT: Z 139 LEU cc_start: 0.7321 (OUTLIER) cc_final: 0.6828 (mt) REVERT: o 104 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7566 (mt-10) REVERT: I 141 GLU cc_start: 0.7303 (OUTLIER) cc_final: 0.6844 (mp0) REVERT: I 194 MET cc_start: 0.5802 (ttt) cc_final: 0.5305 (ttm) REVERT: I 353 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.7181 (mt-10) REVERT: F 30 MET cc_start: 0.5357 (OUTLIER) cc_final: 0.3881 (mmm) REVERT: F 254 ARG cc_start: 0.8297 (ttt-90) cc_final: 0.7979 (ttt-90) REVERT: F 296 SER cc_start: 0.8763 (OUTLIER) cc_final: 0.8271 (m) REVERT: F 326 GLU cc_start: 0.7531 (OUTLIER) cc_final: 0.6412 (mp0) REVERT: H 121 LEU cc_start: 0.7072 (OUTLIER) cc_final: 0.6347 (mp) REVERT: G 24 VAL cc_start: 0.8730 (OUTLIER) cc_final: 0.8053 (t) REVERT: G 35 GLU cc_start: 0.8402 (OUTLIER) cc_final: 0.7795 (mm-30) REVERT: G 54 MET cc_start: 0.8655 (mmm) cc_final: 0.8342 (mmm) REVERT: G 120 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.7640 (tm-30) REVERT: J 7 ARG cc_start: 0.6713 (OUTLIER) cc_final: 0.6373 (ttt90) REVERT: J 139 LEU cc_start: 0.7141 (OUTLIER) cc_final: 0.6642 (mt) REVERT: L 16 LYS cc_start: 0.8331 (OUTLIER) cc_final: 0.7888 (tttp) REVERT: L 131 GLU cc_start: 0.5105 (mm-30) cc_final: 0.4751 (mt-10) REVERT: X 15 LEU cc_start: 0.7207 (tp) cc_final: 0.6727 (mm) REVERT: X 66 MET cc_start: 0.5875 (mmm) cc_final: 0.5500 (mmt) REVERT: X 141 GLU cc_start: 0.7241 (OUTLIER) cc_final: 0.6696 (mp0) REVERT: X 194 MET cc_start: 0.6699 (OUTLIER) cc_final: 0.6454 (ttm) REVERT: X 202 ARG cc_start: 0.6248 (mtp85) cc_final: 0.5756 (mtp85) REVERT: X 221 ARG cc_start: 0.7096 (OUTLIER) cc_final: 0.6762 (tpp-160) REVERT: X 316 LEU cc_start: 0.7106 (OUTLIER) cc_final: 0.6675 (mt) REVERT: O 15 LEU cc_start: 0.6386 (OUTLIER) cc_final: 0.6022 (mt) REVERT: O 31 VAL cc_start: 0.5670 (OUTLIER) cc_final: 0.5152 (m) REVERT: O 213 GLU cc_start: 0.3741 (OUTLIER) cc_final: 0.3227 (tm-30) REVERT: O 217 ILE cc_start: 0.6449 (OUTLIER) cc_final: 0.6126 (mm) REVERT: O 248 ILE cc_start: 0.8437 (OUTLIER) cc_final: 0.8091 (mm) REVERT: O 326 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.6272 (mp0) REVERT: U 23 SER cc_start: 0.2427 (OUTLIER) cc_final: 0.2122 (t) REVERT: U 166 ARG cc_start: 0.5960 (OUTLIER) cc_final: 0.2830 (tmt170) REVERT: U 174 THR cc_start: 0.7561 (OUTLIER) cc_final: 0.7223 (t) REVERT: U 244 ASP cc_start: 0.7836 (OUTLIER) cc_final: 0.7544 (m-30) REVERT: U 254 ARG cc_start: 0.8099 (tpp-160) cc_final: 0.7525 (ttp80) REVERT: U 303 GLU cc_start: 0.7045 (mm-30) cc_final: 0.6799 (mp0) REVERT: m 20 ASP cc_start: 0.8407 (t70) cc_final: 0.8020 (t0) REVERT: m 57 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.8290 (tptm) REVERT: R 33 LYS cc_start: 0.8407 (OUTLIER) cc_final: 0.8189 (tttm) REVERT: R 35 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.7831 (mm-30) REVERT: c 7 ARG cc_start: 0.6230 (OUTLIER) cc_final: 0.5831 (tpm170) REVERT: p 1 MET cc_start: 0.6742 (OUTLIER) cc_final: 0.6376 (ttm) REVERT: p 13 GLU cc_start: 0.8137 (OUTLIER) cc_final: 0.7885 (mm-30) REVERT: p 96 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.7946 (ttt180) REVERT: g 87 GLN cc_start: 0.6681 (mm-40) cc_final: 0.6416 (mp10) REVERT: g 166 ARG cc_start: 0.6858 (tpt90) cc_final: 0.6598 (tpt90) REVERT: g 291 LEU cc_start: 0.8136 (mp) cc_final: 0.7843 (mp) REVERT: g 346 GLU cc_start: 0.7229 (mt-10) cc_final: 0.7022 (mt-10) REVERT: d 31 VAL cc_start: 0.5475 (OUTLIER) cc_final: 0.5055 (m) REVERT: d 49 ILE cc_start: 0.4374 (OUTLIER) cc_final: 0.3799 (tp) REVERT: d 70 ASN cc_start: 0.3047 (t0) cc_final: 0.2107 (p0) REVERT: d 79 VAL cc_start: 0.4426 (t) cc_final: 0.4143 (m) REVERT: d 255 LYS cc_start: 0.8208 (OUTLIER) cc_final: 0.7773 (ttpp) REVERT: d 303 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7133 (tp30) REVERT: d 326 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.6474 (mp0) REVERT: f 9 ASN cc_start: 0.7616 (p0) cc_final: 0.7390 (t0) REVERT: f 28 ILE cc_start: 0.7176 (mt) cc_final: 0.6749 (mt) REVERT: f 53 LEU cc_start: 0.4660 (mt) cc_final: 0.4101 (mt) REVERT: f 65 LEU cc_start: 0.6694 (OUTLIER) cc_final: 0.6149 (tt) REVERT: f 66 MET cc_start: 0.3234 (tpt) cc_final: 0.2658 (tpp) REVERT: f 103 MET cc_start: 0.6412 (ttt) cc_final: 0.6008 (ttt) REVERT: f 185 LEU cc_start: 0.5990 (OUTLIER) cc_final: 0.5626 (mp) REVERT: f 228 GLU cc_start: 0.6241 (OUTLIER) cc_final: 0.5889 (tp30) REVERT: f 319 MET cc_start: 0.6280 (OUTLIER) cc_final: 0.6055 (mtt) REVERT: i 31 GLN cc_start: 0.8357 (tt0) cc_final: 0.7985 (tm-30) REVERT: i 33 LYS cc_start: 0.8637 (OUTLIER) cc_final: 0.8343 (tttt) REVERT: e 33 LYS cc_start: 0.8446 (OUTLIER) cc_final: 0.8069 (mtpm) REVERT: e 35 GLU cc_start: 0.8571 (OUTLIER) cc_final: 0.8320 (mm-30) REVERT: e 57 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.7836 (mtpt) REVERT: h 7 ARG cc_start: 0.6827 (OUTLIER) cc_final: 0.6153 (ttt90) REVERT: h 31 GLN cc_start: 0.8658 (tt0) cc_final: 0.8449 (tm-30) REVERT: h 139 LEU cc_start: 0.7325 (OUTLIER) cc_final: 0.6828 (mt) REVERT: j 104 GLU cc_start: 0.8161 (OUTLIER) cc_final: 0.7545 (mt-10) outliers start: 557 outliers final: 370 residues processed: 1206 average time/residue: 1.4526 time to fit residues: 2352.5507 Evaluate side-chains 1175 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 471 poor density : 704 time to evaluate : 7.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 22 ARG Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 223 VAL Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 286 LEU Chi-restraints excluded: chain D residue 310 LYS Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain A residue 30 MET Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 135 LYS Chi-restraints excluded: chain A residue 143 ILE Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 191 ILE Chi-restraints excluded: chain A residue 200 GLU Chi-restraints excluded: chain A residue 209 ILE Chi-restraints excluded: chain A residue 248 ILE Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 303 GLU Chi-restraints excluded: chain A residue 306 LYS Chi-restraints excluded: chain A residue 311 SER Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 319 MET Chi-restraints excluded: chain A residue 326 GLU Chi-restraints excluded: chain A residue 331 SER Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain C residue 9 ASN Chi-restraints excluded: chain C residue 23 SER Chi-restraints excluded: chain C residue 36 LYS Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 166 ARG Chi-restraints excluded: chain C residue 185 LEU Chi-restraints excluded: chain C residue 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 211 ILE Chi-restraints excluded: chain C residue 244 ASP Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 68 SER Chi-restraints excluded: chain a residue 134 THR Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 79 ILE Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain E residue 7 ARG Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 16 LYS Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 92 LYS Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 118 ILE Chi-restraints excluded: chain V residue 141 GLU Chi-restraints excluded: chain V residue 152 LEU Chi-restraints excluded: chain V residue 160 VAL Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 221 ARG Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 229 LEU Chi-restraints excluded: chain V residue 245 THR Chi-restraints excluded: chain V residue 300 ILE Chi-restraints excluded: chain V residue 316 LEU Chi-restraints excluded: chain V residue 320 THR Chi-restraints excluded: chain M residue 15 LEU Chi-restraints excluded: chain M residue 31 VAL Chi-restraints excluded: chain M residue 80 ILE Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 146 PHE Chi-restraints excluded: chain M residue 148 THR Chi-restraints excluded: chain M residue 182 TYR Chi-restraints excluded: chain M residue 191 ILE Chi-restraints excluded: chain M residue 213 GLU Chi-restraints excluded: chain M residue 217 ILE Chi-restraints excluded: chain M residue 227 THR Chi-restraints excluded: chain M residue 248 ILE Chi-restraints excluded: chain M residue 251 SER Chi-restraints excluded: chain M residue 296 SER Chi-restraints excluded: chain M residue 298 VAL Chi-restraints excluded: chain M residue 326 GLU Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 23 SER Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 74 LYS Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain S residue 101 LEU Chi-restraints excluded: chain S residue 121 LEU Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 166 ARG Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 211 ILE Chi-restraints excluded: chain S residue 227 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 256 VAL Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 295 ASP Chi-restraints excluded: chain S residue 314 VAL Chi-restraints excluded: chain S residue 319 MET Chi-restraints excluded: chain S residue 320 THR Chi-restraints excluded: chain S residue 350 LEU Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 57 LYS Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 SER Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 33 LYS Chi-restraints excluded: chain P residue 35 GLU Chi-restraints excluded: chain P residue 57 LYS Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 31 GLN Chi-restraints excluded: chain Y residue 34 MET Chi-restraints excluded: chain Y residue 61 SER Chi-restraints excluded: chain Y residue 83 SER Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 75 ARG Chi-restraints excluded: chain n residue 96 ARG Chi-restraints excluded: chain n residue 134 VAL Chi-restraints excluded: chain n residue 139 LYS Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain W residue 22 ARG Chi-restraints excluded: chain W residue 25 ARG Chi-restraints excluded: chain W residue 40 LEU Chi-restraints excluded: chain W residue 63 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 211 ILE Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 244 ASP Chi-restraints excluded: chain W residue 245 THR Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 299 GLU Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 31 VAL Chi-restraints excluded: chain N residue 38 LEU Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 49 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 143 ILE Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 191 ILE Chi-restraints excluded: chain N residue 219 ILE Chi-restraints excluded: chain N residue 251 SER Chi-restraints excluded: chain N residue 255 LYS Chi-restraints excluded: chain N residue 298 VAL Chi-restraints excluded: chain N residue 303 GLU Chi-restraints excluded: chain N residue 306 LYS Chi-restraints excluded: chain N residue 311 SER Chi-restraints excluded: chain N residue 321 LEU Chi-restraints excluded: chain N residue 326 GLU Chi-restraints excluded: chain N residue 331 SER Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 81 GLU Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 121 LEU Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 166 ARG Chi-restraints excluded: chain T residue 176 LEU Chi-restraints excluded: chain T residue 185 LEU Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 209 ILE Chi-restraints excluded: chain T residue 212 LYS Chi-restraints excluded: chain T residue 227 THR Chi-restraints excluded: chain T residue 228 GLU Chi-restraints excluded: chain T residue 230 THR Chi-restraints excluded: chain T residue 244 ASP Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 319 MET Chi-restraints excluded: chain T residue 320 THR Chi-restraints excluded: chain l residue 24 VAL Chi-restraints excluded: chain l residue 33 LYS Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 128 GLU Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain Q residue 24 VAL Chi-restraints excluded: chain Q residue 33 LYS Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Z residue 7 ARG Chi-restraints excluded: chain Z residue 51 THR Chi-restraints excluded: chain Z residue 59 LYS Chi-restraints excluded: chain Z residue 79 ILE Chi-restraints excluded: chain Z residue 83 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 VAL Chi-restraints excluded: chain o residue 136 GLU Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain o residue 145 LEU Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 193 LYS Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 30 MET Chi-restraints excluded: chain F residue 38 LEU Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 80 ILE Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 191 ILE Chi-restraints excluded: chain F residue 200 GLU Chi-restraints excluded: chain F residue 209 ILE Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 296 SER Chi-restraints excluded: chain F residue 298 VAL Chi-restraints excluded: chain F residue 306 LYS Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 326 GLU Chi-restraints excluded: chain F residue 331 SER Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 9 ASN Chi-restraints excluded: chain H residue 36 LYS Chi-restraints excluded: chain H residue 66 MET Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 211 ILE Chi-restraints excluded: chain H residue 244 ASP Chi-restraints excluded: chain H residue 256 VAL Chi-restraints excluded: chain H residue 320 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 350 LEU Chi-restraints excluded: chain K residue 4 MET Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 59 LYS Chi-restraints excluded: chain K residue 64 LEU Chi-restraints excluded: chain K residue 68 SER Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 139 LEU Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 79 ILE Chi-restraints excluded: chain G residue 120 GLU Chi-restraints excluded: chain G residue 139 LEU Chi-restraints excluded: chain J residue 7 ARG Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 83 SER Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 13 GLU Chi-restraints excluded: chain L residue 16 LYS Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 85 ASP Chi-restraints excluded: chain X residue 107 VAL Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 141 GLU Chi-restraints excluded: chain X residue 160 VAL Chi-restraints excluded: chain X residue 193 LYS Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 221 ARG Chi-restraints excluded: chain X residue 223 VAL Chi-restraints excluded: chain X residue 229 LEU Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 300 ILE Chi-restraints excluded: chain X residue 316 LEU Chi-restraints excluded: chain X residue 320 THR Chi-restraints excluded: chain O residue 15 LEU Chi-restraints excluded: chain O residue 31 VAL Chi-restraints excluded: chain O residue 80 ILE Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 112 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 146 PHE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 198 ASP Chi-restraints excluded: chain O residue 213 GLU Chi-restraints excluded: chain O residue 217 ILE Chi-restraints excluded: chain O residue 227 THR Chi-restraints excluded: chain O residue 248 ILE Chi-restraints excluded: chain O residue 251 SER Chi-restraints excluded: chain O residue 296 SER Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 326 GLU Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 23 SER Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 74 LYS Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 121 LEU Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 166 ARG Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 190 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 211 ILE Chi-restraints excluded: chain U residue 227 THR Chi-restraints excluded: chain U residue 244 ASP Chi-restraints excluded: chain U residue 256 VAL Chi-restraints excluded: chain U residue 295 ASP Chi-restraints excluded: chain U residue 314 VAL Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain U residue 320 THR Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 350 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 57 LYS Chi-restraints excluded: chain m residue 64 LEU Chi-restraints excluded: chain m residue 69 SER Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain m residue 128 GLU Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 33 LYS Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain c residue 7 ARG Chi-restraints excluded: chain c residue 31 GLN Chi-restraints excluded: chain c residue 34 MET Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 83 SER Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 75 ARG Chi-restraints excluded: chain p residue 84 ASN Chi-restraints excluded: chain p residue 96 ARG Chi-restraints excluded: chain p residue 134 VAL Chi-restraints excluded: chain p residue 139 LYS Chi-restraints excluded: chain p residue 145 LEU Chi-restraints excluded: chain g residue 22 ARG Chi-restraints excluded: chain g residue 40 LEU Chi-restraints excluded: chain g residue 107 VAL Chi-restraints excluded: chain g residue 140 HIS Chi-restraints excluded: chain g residue 160 VAL Chi-restraints excluded: chain g residue 193 LYS Chi-restraints excluded: chain g residue 195 THR Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 244 ASP Chi-restraints excluded: chain g residue 245 THR Chi-restraints excluded: chain g residue 298 VAL Chi-restraints excluded: chain g residue 299 GLU Chi-restraints excluded: chain g residue 300 ILE Chi-restraints excluded: chain g residue 319 MET Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 42 GLU Chi-restraints excluded: chain d residue 49 ILE Chi-restraints excluded: chain d residue 65 LEU Chi-restraints excluded: chain d residue 88 THR Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 219 ILE Chi-restraints excluded: chain d residue 248 ILE Chi-restraints excluded: chain d residue 251 SER Chi-restraints excluded: chain d residue 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 303 GLU Chi-restraints excluded: chain d residue 321 LEU Chi-restraints excluded: chain d residue 326 GLU Chi-restraints excluded: chain d residue 331 SER Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 81 GLU Chi-restraints excluded: chain f residue 121 LEU Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain f residue 160 VAL Chi-restraints excluded: chain f residue 166 ARG Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 185 LEU Chi-restraints excluded: chain f residue 187 ASP Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 ILE Chi-restraints excluded: chain f residue 227 THR Chi-restraints excluded: chain f residue 228 GLU Chi-restraints excluded: chain f residue 230 THR Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 319 MET Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain i residue 24 VAL Chi-restraints excluded: chain i residue 33 LYS Chi-restraints excluded: chain i residue 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain i residue 134 THR Chi-restraints excluded: chain i residue 139 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 57 LYS Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 134 THR Chi-restraints excluded: chain h residue 7 ARG Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 59 LYS Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 83 SER Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 134 VAL Chi-restraints excluded: chain j residue 136 GLU Chi-restraints excluded: chain j residue 143 LEU Chi-restraints excluded: chain j residue 145 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 253 optimal weight: 10.0000 chunk 551 optimal weight: 6.9990 chunk 649 optimal weight: 20.0000 chunk 115 optimal weight: 7.9990 chunk 692 optimal weight: 6.9990 chunk 513 optimal weight: 1.9990 chunk 862 optimal weight: 10.0000 chunk 590 optimal weight: 6.9990 chunk 109 optimal weight: 2.9990 chunk 16 optimal weight: 20.0000 chunk 33 optimal weight: 9.9990 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 116 ASN b 84 ASN V 178 GLN ** M 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 84 ASN L 53 ASN L 84 ASN X 178 GLN U 70 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.159485 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.126837 restraints weight = 91417.009| |-----------------------------------------------------------------------------| r_work (start): 0.3515 rms_B_bonded: 1.44 r_work: 0.3192 rms_B_bonded: 2.04 restraints_weight: 0.5000 r_work: 0.3058 rms_B_bonded: 4.03 restraints_weight: 0.2500 r_work (final): 0.3058 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7933 moved from start: 0.2786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 77358 Z= 0.275 Angle : 0.654 9.248 104184 Z= 0.355 Chirality : 0.047 0.174 12330 Planarity : 0.004 0.096 13044 Dihedral : 6.410 59.514 10394 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 5.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.68 % Favored : 95.32 % Rotamer: Outliers : 6.41 % Allowed : 24.59 % Favored : 69.00 % 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: -0.93 (0.08), residues: 9636 helix: 1.05 (0.10), residues: 2670 sheet: -0.13 (0.11), residues: 1770 loop : -1.76 (0.08), residues: 5196 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.003 TRP Z 119 HIS 0.007 0.001 HIS d 250 PHE 0.027 0.002 PHE W 146 TYR 0.025 0.002 TYR g 60 ARG 0.007 0.001 ARG O 22 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1258 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 545 poor density : 713 time to evaluate : 7.099 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: D 107 VAL cc_start: 0.6707 (t) cc_final: 0.6127 (m) REVERT: D 141 GLU cc_start: 0.7270 (OUTLIER) cc_final: 0.6814 (mp0) REVERT: D 194 MET cc_start: 0.5745 (ttt) cc_final: 0.5295 (ttm) REVERT: D 353 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7294 (mp0) REVERT: A 30 MET cc_start: 0.5269 (OUTLIER) cc_final: 0.3811 (mmm) REVERT: A 135 LYS cc_start: 0.6688 (OUTLIER) cc_final: 0.6143 (mmmt) REVERT: A 254 ARG cc_start: 0.8304 (ttt-90) cc_final: 0.7984 (ttt-90) REVERT: A 303 GLU cc_start: 0.7317 (OUTLIER) cc_final: 0.6613 (tp30) REVERT: A 326 GLU cc_start: 0.7535 (OUTLIER) cc_final: 0.6412 (mp0) REVERT: C 68 ASN cc_start: 0.6028 (p0) cc_final: 0.5498 (p0) REVERT: C 85 ASP cc_start: 0.4165 (OUTLIER) cc_final: 0.3804 (t70) REVERT: C 166 ARG cc_start: 0.5316 (OUTLIER) cc_final: 0.3700 (tmt170) REVERT: B 24 VAL cc_start: 0.8703 (OUTLIER) cc_final: 0.8073 (t) REVERT: B 35 GLU cc_start: 0.8364 (OUTLIER) cc_final: 0.7761 (mm-30) REVERT: B 54 MET cc_start: 0.8649 (mmm) cc_final: 0.8354 (mmm) REVERT: B 120 GLU cc_start: 0.8415 (OUTLIER) cc_final: 0.7528 (tm-30) REVERT: E 7 ARG cc_start: 0.6672 (OUTLIER) cc_final: 0.6325 (ttt90) REVERT: E 139 LEU cc_start: 0.7043 (OUTLIER) cc_final: 0.6545 (mt) REVERT: b 16 LYS cc_start: 0.8334 (OUTLIER) cc_final: 0.7896 (tttp) REVERT: b 131 GLU cc_start: 0.5010 (mm-30) cc_final: 0.4580 (mt-10) REVERT: V 15 LEU cc_start: 0.7236 (tp) cc_final: 0.6785 (mm) REVERT: V 141 GLU cc_start: 0.7126 (OUTLIER) cc_final: 0.6596 (mp0) REVERT: V 202 ARG cc_start: 0.6448 (mtp85) cc_final: 0.5852 (mtp85) REVERT: V 221 ARG cc_start: 0.7103 (OUTLIER) cc_final: 0.6758 (tpp-160) REVERT: V 316 LEU cc_start: 0.7069 (OUTLIER) cc_final: 0.6626 (mt) REVERT: M 3 ILE cc_start: 0.6009 (OUTLIER) cc_final: 0.5801 (pp) REVERT: M 15 LEU cc_start: 0.6399 (OUTLIER) cc_final: 0.6030 (mt) REVERT: M 31 VAL cc_start: 0.5657 (OUTLIER) cc_final: 0.5093 (m) REVERT: M 103 MET cc_start: 0.4973 (ttt) cc_final: 0.4652 (ttt) REVERT: M 213 GLU cc_start: 0.3759 (OUTLIER) cc_final: 0.3250 (tm-30) REVERT: M 217 ILE cc_start: 0.6557 (OUTLIER) cc_final: 0.6203 (mm) REVERT: M 248 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8092 (mm) REVERT: S 23 SER cc_start: 0.2336 (OUTLIER) cc_final: 0.2040 (t) REVERT: S 30 MET cc_start: 0.4250 (tpt) cc_final: 0.3492 (tpt) REVERT: S 32 LEU cc_start: 0.4860 (mp) cc_final: 0.4516 (mm) REVERT: S 96 LYS cc_start: 0.5018 (mppt) cc_final: 0.4469 (tppt) REVERT: S 166 ARG cc_start: 0.5946 (OUTLIER) cc_final: 0.2835 (tmt170) REVERT: S 244 ASP cc_start: 0.7792 (OUTLIER) cc_final: 0.7548 (t0) REVERT: S 254 ARG cc_start: 0.7987 (tpp-160) cc_final: 0.7491 (ttp80) REVERT: S 303 GLU cc_start: 0.7004 (mm-30) cc_final: 0.6762 (mp0) REVERT: k 20 ASP cc_start: 0.8378 (t70) cc_final: 0.7968 (t0) REVERT: k 57 LYS cc_start: 0.8569 (OUTLIER) cc_final: 0.8256 (tptm) REVERT: P 33 LYS cc_start: 0.8405 (OUTLIER) cc_final: 0.8191 (tttm) REVERT: P 35 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.7855 (mm-30) REVERT: P 57 LYS cc_start: 0.8565 (OUTLIER) cc_final: 0.8304 (tmtm) REVERT: Y 7 ARG cc_start: 0.6244 (OUTLIER) cc_final: 0.5838 (tpm170) REVERT: Y 118 ASP cc_start: 0.8131 (t0) cc_final: 0.7868 (t0) REVERT: n 1 MET cc_start: 0.6778 (OUTLIER) cc_final: 0.6391 (ttm) REVERT: n 13 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7843 (mm-30) REVERT: n 96 ARG cc_start: 0.8357 (OUTLIER) cc_final: 0.7934 (ttt180) REVERT: W 87 GLN cc_start: 0.6683 (mm-40) cc_final: 0.6435 (mp10) REVERT: W 166 ARG cc_start: 0.6875 (tpt90) cc_final: 0.6605 (tpt90) REVERT: W 194 MET cc_start: 0.6077 (ttt) cc_final: 0.5383 (ttm) REVERT: N 31 VAL cc_start: 0.5608 (OUTLIER) cc_final: 0.5155 (m) REVERT: N 49 ILE cc_start: 0.4262 (OUTLIER) cc_final: 0.3757 (tp) REVERT: N 70 ASN cc_start: 0.2651 (t0) cc_final: 0.1983 (p0) REVERT: N 79 VAL cc_start: 0.4470 (t) cc_final: 0.4171 (m) REVERT: N 187 ASP cc_start: 0.4977 (m-30) cc_final: 0.4498 (m-30) REVERT: N 188 VAL cc_start: 0.5709 (t) cc_final: 0.5234 (p) REVERT: N 255 LYS cc_start: 0.8217 (OUTLIER) cc_final: 0.7771 (ttpp) REVERT: N 303 GLU cc_start: 0.7539 (OUTLIER) cc_final: 0.6967 (tp30) REVERT: N 306 LYS cc_start: 0.8067 (OUTLIER) cc_final: 0.7855 (ttpt) REVERT: N 326 GLU cc_start: 0.7578 (OUTLIER) cc_final: 0.6494 (mp0) REVERT: T 28 ILE cc_start: 0.7207 (mt) cc_final: 0.6824 (mt) REVERT: T 53 LEU cc_start: 0.4710 (mt) cc_final: 0.4143 (mt) REVERT: T 65 LEU cc_start: 0.6739 (OUTLIER) cc_final: 0.6211 (tt) REVERT: T 185 LEU cc_start: 0.6019 (OUTLIER) cc_final: 0.5652 (mp) REVERT: T 202 ARG cc_start: 0.6706 (mtt-85) cc_final: 0.6051 (mtm110) REVERT: T 228 GLU cc_start: 0.6210 (OUTLIER) cc_final: 0.5747 (pp20) REVERT: T 319 MET cc_start: 0.6322 (OUTLIER) cc_final: 0.6113 (mtt) REVERT: l 31 GLN cc_start: 0.8336 (tt0) cc_final: 0.7982 (tm-30) REVERT: l 33 LYS cc_start: 0.8764 (OUTLIER) cc_final: 0.8461 (tttt) REVERT: Q 35 GLU cc_start: 0.8584 (OUTLIER) cc_final: 0.8134 (mp0) REVERT: Q 46 GLN cc_start: 0.8133 (tt0) cc_final: 0.7842 (tt0) REVERT: Z 7 ARG cc_start: 0.6761 (OUTLIER) cc_final: 0.6081 (ttt90) REVERT: Z 139 LEU cc_start: 0.7246 (OUTLIER) cc_final: 0.6732 (mt) REVERT: o 104 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7555 (mt-10) REVERT: I 141 GLU cc_start: 0.7294 (OUTLIER) cc_final: 0.6832 (mp0) REVERT: I 194 MET cc_start: 0.5824 (ttt) cc_final: 0.5352 (ttm) REVERT: I 254 ARG cc_start: 0.8552 (OUTLIER) cc_final: 0.8208 (ttt90) REVERT: I 353 GLU cc_start: 0.7570 (OUTLIER) cc_final: 0.7171 (mt-10) REVERT: F 30 MET cc_start: 0.5267 (OUTLIER) cc_final: 0.3827 (mmm) REVERT: F 135 LYS cc_start: 0.6686 (OUTLIER) cc_final: 0.6119 (mmmt) REVERT: F 254 ARG cc_start: 0.8286 (ttt-90) cc_final: 0.7971 (ttt-90) REVERT: F 296 SER cc_start: 0.8770 (OUTLIER) cc_final: 0.8278 (m) REVERT: F 303 GLU cc_start: 0.7241 (OUTLIER) cc_final: 0.6527 (tp30) REVERT: F 326 GLU cc_start: 0.7540 (OUTLIER) cc_final: 0.6423 (mp0) REVERT: H 68 ASN cc_start: 0.6027 (p0) cc_final: 0.5544 (p0) REVERT: H 85 ASP cc_start: 0.3696 (OUTLIER) cc_final: 0.3317 (t70) REVERT: H 121 LEU cc_start: 0.7106 (OUTLIER) cc_final: 0.6427 (mp) REVERT: G 24 VAL cc_start: 0.8764 (OUTLIER) cc_final: 0.8095 (t) REVERT: G 35 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.7783 (mm-30) REVERT: G 54 MET cc_start: 0.8665 (mmm) cc_final: 0.8361 (mmm) REVERT: G 120 GLU cc_start: 0.8434 (OUTLIER) cc_final: 0.7625 (tm-30) REVERT: J 7 ARG cc_start: 0.6721 (OUTLIER) cc_final: 0.6389 (ttt90) REVERT: J 139 LEU cc_start: 0.7060 (OUTLIER) cc_final: 0.6588 (mt) REVERT: L 16 LYS cc_start: 0.8332 (OUTLIER) cc_final: 0.7873 (tttp) REVERT: L 131 GLU cc_start: 0.5151 (mm-30) cc_final: 0.4835 (mt-10) REVERT: X 15 LEU cc_start: 0.7204 (tp) cc_final: 0.6728 (mm) REVERT: X 66 MET cc_start: 0.5670 (mmm) cc_final: 0.5286 (mmt) REVERT: X 141 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6633 (mp0) REVERT: X 194 MET cc_start: 0.6716 (OUTLIER) cc_final: 0.6409 (ttm) REVERT: X 202 ARG cc_start: 0.6265 (mtp85) cc_final: 0.5765 (mtp85) REVERT: X 221 ARG cc_start: 0.7103 (OUTLIER) cc_final: 0.6764 (tpp-160) REVERT: X 316 LEU cc_start: 0.7081 (OUTLIER) cc_final: 0.6626 (mt) REVERT: O 15 LEU cc_start: 0.6407 (OUTLIER) cc_final: 0.6038 (mt) REVERT: O 31 VAL cc_start: 0.5690 (OUTLIER) cc_final: 0.5176 (m) REVERT: O 213 GLU cc_start: 0.3773 (OUTLIER) cc_final: 0.3260 (tm-30) REVERT: O 217 ILE cc_start: 0.6529 (OUTLIER) cc_final: 0.6197 (mm) REVERT: O 248 ILE cc_start: 0.8456 (OUTLIER) cc_final: 0.8103 (mm) REVERT: O 326 GLU cc_start: 0.7640 (OUTLIER) cc_final: 0.6296 (mp0) REVERT: U 32 LEU cc_start: 0.4605 (mp) cc_final: 0.4342 (mm) REVERT: U 166 ARG cc_start: 0.5953 (OUTLIER) cc_final: 0.2824 (tmt170) REVERT: U 244 ASP cc_start: 0.7827 (OUTLIER) cc_final: 0.7552 (m-30) REVERT: U 254 ARG cc_start: 0.8004 (tpp-160) cc_final: 0.7488 (ttp80) REVERT: U 303 GLU cc_start: 0.7015 (mm-30) cc_final: 0.6773 (mp0) REVERT: m 20 ASP cc_start: 0.8378 (t70) cc_final: 0.7980 (t0) REVERT: m 57 LYS cc_start: 0.8591 (OUTLIER) cc_final: 0.8282 (tptm) REVERT: R 33 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.8179 (tttm) REVERT: R 35 GLU cc_start: 0.8354 (OUTLIER) cc_final: 0.7809 (mm-30) REVERT: c 7 ARG cc_start: 0.6236 (OUTLIER) cc_final: 0.5842 (tpm170) REVERT: c 118 ASP cc_start: 0.8121 (t0) cc_final: 0.7870 (t0) REVERT: p 1 MET cc_start: 0.6802 (OUTLIER) cc_final: 0.6402 (ttm) REVERT: p 13 GLU cc_start: 0.8110 (OUTLIER) cc_final: 0.7858 (mm-30) REVERT: p 96 ARG cc_start: 0.8356 (OUTLIER) cc_final: 0.7927 (ttt180) REVERT: g 87 GLN cc_start: 0.6721 (mm-40) cc_final: 0.6471 (mp10) REVERT: g 291 LEU cc_start: 0.8144 (mp) cc_final: 0.7853 (mp) REVERT: g 346 GLU cc_start: 0.7237 (mt-10) cc_final: 0.7019 (mt-10) REVERT: d 31 VAL cc_start: 0.5369 (OUTLIER) cc_final: 0.4952 (m) REVERT: d 49 ILE cc_start: 0.4312 (OUTLIER) cc_final: 0.3788 (tp) REVERT: d 70 ASN cc_start: 0.3046 (t0) cc_final: 0.2137 (p0) REVERT: d 79 VAL cc_start: 0.4460 (t) cc_final: 0.4173 (m) REVERT: d 255 LYS cc_start: 0.8207 (OUTLIER) cc_final: 0.7759 (ttpp) REVERT: d 303 GLU cc_start: 0.7535 (OUTLIER) cc_final: 0.7112 (tp30) REVERT: d 316 LEU cc_start: 0.5541 (mt) cc_final: 0.5301 (mp) REVERT: d 326 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.6506 (mp0) REVERT: d 346 GLU cc_start: 0.4823 (pm20) cc_final: 0.4562 (pm20) REVERT: f 9 ASN cc_start: 0.7590 (p0) cc_final: 0.7364 (t0) REVERT: f 28 ILE cc_start: 0.7157 (mt) cc_final: 0.6733 (mt) REVERT: f 53 LEU cc_start: 0.4870 (mt) cc_final: 0.4350 (mp) REVERT: f 65 LEU cc_start: 0.6657 (OUTLIER) cc_final: 0.6109 (tt) REVERT: f 66 MET cc_start: 0.3204 (tpt) cc_final: 0.2631 (tpp) REVERT: f 103 MET cc_start: 0.6341 (ttt) cc_final: 0.5943 (ttt) REVERT: f 185 LEU cc_start: 0.6013 (OUTLIER) cc_final: 0.5646 (mp) REVERT: f 228 GLU cc_start: 0.6251 (OUTLIER) cc_final: 0.5755 (pp20) REVERT: f 319 MET cc_start: 0.6316 (OUTLIER) cc_final: 0.6101 (mtt) REVERT: i 31 GLN cc_start: 0.8355 (tt0) cc_final: 0.8012 (tm-30) REVERT: i 33 LYS cc_start: 0.8600 (OUTLIER) cc_final: 0.8323 (tttt) REVERT: e 33 LYS cc_start: 0.8429 (OUTLIER) cc_final: 0.8054 (mtpm) REVERT: e 35 GLU cc_start: 0.8594 (OUTLIER) cc_final: 0.8349 (mm-30) REVERT: e 57 LYS cc_start: 0.8495 (OUTLIER) cc_final: 0.7849 (mtpt) REVERT: h 7 ARG cc_start: 0.6817 (OUTLIER) cc_final: 0.6140 (ttt90) REVERT: h 139 LEU cc_start: 0.7281 (OUTLIER) cc_final: 0.6764 (mt) REVERT: j 104 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7541 (mt-10) outliers start: 545 outliers final: 389 residues processed: 1193 average time/residue: 1.4148 time to fit residues: 2272.6361 Evaluate side-chains 1190 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 489 poor density : 701 time to evaluate : 7.011 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 22 ARG Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 223 VAL Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 286 LEU Chi-restraints excluded: chain D residue 300 ILE Chi-restraints excluded: chain D residue 310 LYS Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain A residue 30 MET Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 135 LYS Chi-restraints excluded: chain A residue 143 ILE Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 191 ILE Chi-restraints excluded: chain A residue 200 GLU Chi-restraints excluded: chain A residue 209 ILE Chi-restraints excluded: chain A residue 248 ILE Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 303 GLU Chi-restraints excluded: chain A residue 306 LYS Chi-restraints excluded: chain A residue 311 SER Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 319 MET Chi-restraints excluded: chain A residue 326 GLU Chi-restraints excluded: chain A residue 331 SER Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain C residue 9 ASN Chi-restraints excluded: chain C residue 36 LYS Chi-restraints excluded: chain C residue 66 MET Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 166 ARG Chi-restraints excluded: chain C residue 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 211 ILE Chi-restraints excluded: chain C residue 244 ASP Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 68 SER Chi-restraints excluded: chain a residue 134 THR Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 79 ILE Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain E residue 7 ARG Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 51 THR Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 16 LYS Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 118 ILE Chi-restraints excluded: chain V residue 141 GLU Chi-restraints excluded: chain V residue 152 LEU Chi-restraints excluded: chain V residue 160 VAL Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 221 ARG Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 229 LEU Chi-restraints excluded: chain V residue 245 THR Chi-restraints excluded: chain V residue 300 ILE Chi-restraints excluded: chain V residue 316 LEU Chi-restraints excluded: chain V residue 320 THR Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 15 LEU Chi-restraints excluded: chain M residue 31 VAL Chi-restraints excluded: chain M residue 80 ILE Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 146 PHE Chi-restraints excluded: chain M residue 148 THR Chi-restraints excluded: chain M residue 182 TYR Chi-restraints excluded: chain M residue 191 ILE Chi-restraints excluded: chain M residue 198 ASP Chi-restraints excluded: chain M residue 213 GLU Chi-restraints excluded: chain M residue 217 ILE Chi-restraints excluded: chain M residue 227 THR Chi-restraints excluded: chain M residue 248 ILE Chi-restraints excluded: chain M residue 251 SER Chi-restraints excluded: chain M residue 296 SER Chi-restraints excluded: chain M residue 298 VAL Chi-restraints excluded: chain M residue 326 GLU Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 23 SER Chi-restraints excluded: chain S residue 66 MET Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain S residue 101 LEU Chi-restraints excluded: chain S residue 121 LEU Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 166 ARG Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 211 ILE Chi-restraints excluded: chain S residue 227 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 256 VAL Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 295 ASP Chi-restraints excluded: chain S residue 314 VAL Chi-restraints excluded: chain S residue 319 MET Chi-restraints excluded: chain S residue 320 THR Chi-restraints excluded: chain S residue 350 LEU Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 57 LYS Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 SER Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 33 LYS Chi-restraints excluded: chain P residue 35 GLU Chi-restraints excluded: chain P residue 57 LYS Chi-restraints excluded: chain P residue 79 ILE Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 31 GLN Chi-restraints excluded: chain Y residue 34 MET Chi-restraints excluded: chain Y residue 61 SER Chi-restraints excluded: chain Y residue 79 ILE Chi-restraints excluded: chain Y residue 83 SER Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 75 ARG Chi-restraints excluded: chain n residue 96 ARG Chi-restraints excluded: chain n residue 134 VAL Chi-restraints excluded: chain n residue 139 LYS Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain W residue 22 ARG Chi-restraints excluded: chain W residue 25 ARG Chi-restraints excluded: chain W residue 40 LEU Chi-restraints excluded: chain W residue 63 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 211 ILE Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 244 ASP Chi-restraints excluded: chain W residue 245 THR Chi-restraints excluded: chain W residue 286 LEU Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 299 GLU Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 31 VAL Chi-restraints excluded: chain N residue 38 LEU Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 49 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 143 ILE Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 219 ILE Chi-restraints excluded: chain N residue 251 SER Chi-restraints excluded: chain N residue 255 LYS Chi-restraints excluded: chain N residue 298 VAL Chi-restraints excluded: chain N residue 303 GLU Chi-restraints excluded: chain N residue 306 LYS Chi-restraints excluded: chain N residue 311 SER Chi-restraints excluded: chain N residue 321 LEU Chi-restraints excluded: chain N residue 326 GLU Chi-restraints excluded: chain N residue 331 SER Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 81 GLU Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 121 LEU Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 166 ARG Chi-restraints excluded: chain T residue 176 LEU Chi-restraints excluded: chain T residue 185 LEU Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 209 ILE Chi-restraints excluded: chain T residue 212 LYS Chi-restraints excluded: chain T residue 227 THR Chi-restraints excluded: chain T residue 228 GLU Chi-restraints excluded: chain T residue 230 THR Chi-restraints excluded: chain T residue 244 ASP Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 319 MET Chi-restraints excluded: chain l residue 24 VAL Chi-restraints excluded: chain l residue 33 LYS Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 128 GLU Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain Q residue 24 VAL Chi-restraints excluded: chain Q residue 33 LYS Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Z residue 7 ARG Chi-restraints excluded: chain Z residue 51 THR Chi-restraints excluded: chain Z residue 59 LYS Chi-restraints excluded: chain Z residue 79 ILE Chi-restraints excluded: chain Z residue 83 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 VAL Chi-restraints excluded: chain o residue 136 GLU Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain o residue 145 LEU Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 148 THR Chi-restraints excluded: chain I residue 193 LYS Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 254 ARG Chi-restraints excluded: chain I residue 286 LEU Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 30 MET Chi-restraints excluded: chain F residue 38 LEU Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 80 ILE Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 135 LYS Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 191 ILE Chi-restraints excluded: chain F residue 200 GLU Chi-restraints excluded: chain F residue 209 ILE Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 296 SER Chi-restraints excluded: chain F residue 298 VAL Chi-restraints excluded: chain F residue 303 GLU Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 326 GLU Chi-restraints excluded: chain F residue 331 SER Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 9 ASN Chi-restraints excluded: chain H residue 36 LYS Chi-restraints excluded: chain H residue 66 MET Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 85 ASP Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 211 ILE Chi-restraints excluded: chain H residue 244 ASP Chi-restraints excluded: chain H residue 256 VAL Chi-restraints excluded: chain H residue 320 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 350 LEU Chi-restraints excluded: chain K residue 4 MET Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 59 LYS Chi-restraints excluded: chain K residue 64 LEU Chi-restraints excluded: chain K residue 68 SER Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 139 LEU Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 79 ILE Chi-restraints excluded: chain G residue 120 GLU Chi-restraints excluded: chain G residue 139 LEU Chi-restraints excluded: chain J residue 7 ARG Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 83 SER Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 13 GLU Chi-restraints excluded: chain L residue 16 LYS Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 92 LYS Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 85 ASP Chi-restraints excluded: chain X residue 107 VAL Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 141 GLU Chi-restraints excluded: chain X residue 148 THR Chi-restraints excluded: chain X residue 160 VAL Chi-restraints excluded: chain X residue 193 LYS Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 221 ARG Chi-restraints excluded: chain X residue 223 VAL Chi-restraints excluded: chain X residue 229 LEU Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 286 LEU Chi-restraints excluded: chain X residue 300 ILE Chi-restraints excluded: chain X residue 316 LEU Chi-restraints excluded: chain X residue 320 THR Chi-restraints excluded: chain O residue 15 LEU Chi-restraints excluded: chain O residue 31 VAL Chi-restraints excluded: chain O residue 80 ILE Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 112 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 213 GLU Chi-restraints excluded: chain O residue 217 ILE Chi-restraints excluded: chain O residue 227 THR Chi-restraints excluded: chain O residue 248 ILE Chi-restraints excluded: chain O residue 251 SER Chi-restraints excluded: chain O residue 296 SER Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 326 GLU Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 66 MET Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 121 LEU Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 166 ARG Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 190 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 211 ILE Chi-restraints excluded: chain U residue 227 THR Chi-restraints excluded: chain U residue 244 ASP Chi-restraints excluded: chain U residue 256 VAL Chi-restraints excluded: chain U residue 295 ASP Chi-restraints excluded: chain U residue 314 VAL Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain U residue 320 THR Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 350 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 57 LYS Chi-restraints excluded: chain m residue 64 LEU Chi-restraints excluded: chain m residue 69 SER Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain m residue 128 GLU Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 33 LYS Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 79 ILE Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain c residue 7 ARG Chi-restraints excluded: chain c residue 31 GLN Chi-restraints excluded: chain c residue 34 MET Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 83 SER Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 75 ARG Chi-restraints excluded: chain p residue 84 ASN Chi-restraints excluded: chain p residue 96 ARG Chi-restraints excluded: chain p residue 134 VAL Chi-restraints excluded: chain p residue 139 LYS Chi-restraints excluded: chain p residue 145 LEU Chi-restraints excluded: chain g residue 22 ARG Chi-restraints excluded: chain g residue 25 ARG Chi-restraints excluded: chain g residue 40 LEU Chi-restraints excluded: chain g residue 107 VAL Chi-restraints excluded: chain g residue 140 HIS Chi-restraints excluded: chain g residue 148 THR Chi-restraints excluded: chain g residue 160 VAL Chi-restraints excluded: chain g residue 193 LYS Chi-restraints excluded: chain g residue 195 THR Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 244 ASP Chi-restraints excluded: chain g residue 245 THR Chi-restraints excluded: chain g residue 286 LEU Chi-restraints excluded: chain g residue 298 VAL Chi-restraints excluded: chain g residue 299 GLU Chi-restraints excluded: chain g residue 300 ILE Chi-restraints excluded: chain g residue 319 MET Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain d residue 3 ILE Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 38 LEU Chi-restraints excluded: chain d residue 42 GLU Chi-restraints excluded: chain d residue 49 ILE Chi-restraints excluded: chain d residue 65 LEU Chi-restraints excluded: chain d residue 88 THR Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 219 ILE Chi-restraints excluded: chain d residue 248 ILE Chi-restraints excluded: chain d residue 251 SER Chi-restraints excluded: chain d residue 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 303 GLU Chi-restraints excluded: chain d residue 321 LEU Chi-restraints excluded: chain d residue 326 GLU Chi-restraints excluded: chain d residue 331 SER Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 81 GLU Chi-restraints excluded: chain f residue 121 LEU Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain f residue 160 VAL Chi-restraints excluded: chain f residue 166 ARG Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 185 LEU Chi-restraints excluded: chain f residue 187 ASP Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 ILE Chi-restraints excluded: chain f residue 227 THR Chi-restraints excluded: chain f residue 228 GLU Chi-restraints excluded: chain f residue 230 THR Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 319 MET Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain i residue 24 VAL Chi-restraints excluded: chain i residue 33 LYS Chi-restraints excluded: chain i residue 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain i residue 134 THR Chi-restraints excluded: chain i residue 139 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 29 LYS Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 57 LYS Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 134 THR Chi-restraints excluded: chain h residue 7 ARG Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 59 LYS Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 83 SER Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 134 VAL Chi-restraints excluded: chain j residue 136 GLU Chi-restraints excluded: chain j residue 143 LEU Chi-restraints excluded: chain j residue 145 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 797 optimal weight: 20.0000 chunk 8 optimal weight: 5.9990 chunk 52 optimal weight: 9.9990 chunk 313 optimal weight: 5.9990 chunk 898 optimal weight: 5.9990 chunk 959 optimal weight: 8.9990 chunk 844 optimal weight: 20.0000 chunk 277 optimal weight: 0.6980 chunk 848 optimal weight: 8.9990 chunk 314 optimal weight: 9.9990 chunk 381 optimal weight: 9.9990 overall best weight: 5.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 53 ASN b 84 ASN V 178 GLN ** M 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 70 ASN n 84 ASN F 116 ASN L 84 ASN X 178 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.159169 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3507 r_free = 0.3507 target = 0.125894 restraints weight = 91127.811| |-----------------------------------------------------------------------------| r_work (start): 0.3502 rms_B_bonded: 1.42 r_work: 0.3198 rms_B_bonded: 1.96 restraints_weight: 0.5000 r_work: 0.3055 rms_B_bonded: 4.00 restraints_weight: 0.2500 r_work (final): 0.3055 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7936 moved from start: 0.2837 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 77358 Z= 0.291 Angle : 0.675 16.296 104184 Z= 0.365 Chirality : 0.047 0.178 12330 Planarity : 0.004 0.088 13044 Dihedral : 6.487 59.505 10393 Min Nonbonded Distance : 2.406 Molprobity Statistics. All-atom Clashscore : 5.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.72 % Favored : 95.28 % Rotamer: Outliers : 6.23 % Allowed : 24.91 % Favored : 68.87 % 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: -0.98 (0.08), residues: 9636 helix: 0.99 (0.10), residues: 2670 sheet: -0.17 (0.11), residues: 1770 loop : -1.78 (0.08), residues: 5196 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP e 119 HIS 0.007 0.001 HIS d 250 PHE 0.027 0.002 PHE W 146 TYR 0.033 0.002 TYR W 60 ARG 0.008 0.001 ARG O 22 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19272 Ramachandran restraints generated. 9636 Oldfield, 0 Emsley, 9636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1245 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 529 poor density : 716 time to evaluate : 7.189 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 107 VAL cc_start: 0.6693 (t) cc_final: 0.6103 (m) REVERT: D 141 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6839 (mp0) REVERT: D 194 MET cc_start: 0.5711 (ttt) cc_final: 0.5262 (ttm) REVERT: D 202 ARG cc_start: 0.6745 (mtp85) cc_final: 0.6460 (mtp85) REVERT: D 353 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7305 (mp0) REVERT: A 30 MET cc_start: 0.5270 (OUTLIER) cc_final: 0.3824 (mmm) REVERT: A 135 LYS cc_start: 0.6676 (OUTLIER) cc_final: 0.6139 (mmmt) REVERT: A 254 ARG cc_start: 0.8322 (ttt-90) cc_final: 0.8000 (ttt-90) REVERT: A 303 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.6634 (tp30) REVERT: A 326 GLU cc_start: 0.7534 (OUTLIER) cc_final: 0.6389 (mp0) REVERT: A 346 GLU cc_start: 0.5331 (pm20) cc_final: 0.5022 (pm20) REVERT: C 68 ASN cc_start: 0.6051 (p0) cc_final: 0.5546 (p0) REVERT: C 85 ASP cc_start: 0.4321 (OUTLIER) cc_final: 0.3953 (t70) REVERT: C 166 ARG cc_start: 0.5312 (OUTLIER) cc_final: 0.3718 (tmt170) REVERT: B 24 VAL cc_start: 0.8722 (OUTLIER) cc_final: 0.8077 (t) REVERT: B 35 GLU cc_start: 0.8407 (OUTLIER) cc_final: 0.7776 (mm-30) REVERT: B 54 MET cc_start: 0.8628 (mmm) cc_final: 0.8332 (mmm) REVERT: B 120 GLU cc_start: 0.8412 (OUTLIER) cc_final: 0.7492 (tm-30) REVERT: E 7 ARG cc_start: 0.6679 (OUTLIER) cc_final: 0.6330 (ttt90) REVERT: E 139 LEU cc_start: 0.7092 (OUTLIER) cc_final: 0.6559 (mt) REVERT: b 16 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7913 (tttp) REVERT: b 131 GLU cc_start: 0.5077 (mm-30) cc_final: 0.4747 (mt-10) REVERT: V 15 LEU cc_start: 0.7242 (tp) cc_final: 0.6770 (mm) REVERT: V 141 GLU cc_start: 0.7145 (OUTLIER) cc_final: 0.6637 (mp0) REVERT: V 202 ARG cc_start: 0.6500 (mtp85) cc_final: 0.5914 (mtp85) REVERT: V 221 ARG cc_start: 0.7111 (OUTLIER) cc_final: 0.6761 (tpp-160) REVERT: V 316 LEU cc_start: 0.7063 (OUTLIER) cc_final: 0.6645 (mt) REVERT: M 15 LEU cc_start: 0.6395 (OUTLIER) cc_final: 0.6022 (mt) REVERT: M 31 VAL cc_start: 0.5553 (OUTLIER) cc_final: 0.4962 (m) REVERT: M 103 MET cc_start: 0.5120 (ttt) cc_final: 0.4701 (ttp) REVERT: M 213 GLU cc_start: 0.3756 (OUTLIER) cc_final: 0.3241 (tm-30) REVERT: M 217 ILE cc_start: 0.6583 (OUTLIER) cc_final: 0.6230 (mm) REVERT: M 248 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8094 (mm) REVERT: M 326 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.6245 (mp0) REVERT: S 30 MET cc_start: 0.4240 (tpt) cc_final: 0.3465 (tpt) REVERT: S 96 LYS cc_start: 0.4946 (mppt) cc_final: 0.4412 (tppt) REVERT: S 166 ARG cc_start: 0.5944 (OUTLIER) cc_final: 0.2830 (tmt170) REVERT: S 244 ASP cc_start: 0.7795 (OUTLIER) cc_final: 0.7553 (t0) REVERT: S 254 ARG cc_start: 0.7993 (tpp-160) cc_final: 0.7493 (ttp80) REVERT: S 303 GLU cc_start: 0.7024 (mm-30) cc_final: 0.6776 (mp0) REVERT: k 20 ASP cc_start: 0.8332 (t70) cc_final: 0.7910 (t0) REVERT: k 57 LYS cc_start: 0.8562 (OUTLIER) cc_final: 0.8256 (tptm) REVERT: P 35 GLU cc_start: 0.8371 (OUTLIER) cc_final: 0.7846 (mm-30) REVERT: P 57 LYS cc_start: 0.8572 (OUTLIER) cc_final: 0.8309 (tmtm) REVERT: Y 7 ARG cc_start: 0.6198 (OUTLIER) cc_final: 0.5801 (tpm170) REVERT: n 1 MET cc_start: 0.6753 (OUTLIER) cc_final: 0.6372 (ttm) REVERT: n 13 GLU cc_start: 0.8119 (OUTLIER) cc_final: 0.7869 (mm-30) REVERT: n 96 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.7952 (ttt180) REVERT: W 87 GLN cc_start: 0.6700 (mm-40) cc_final: 0.6426 (mp10) REVERT: W 166 ARG cc_start: 0.6880 (tpt90) cc_final: 0.6607 (tpt90) REVERT: W 194 MET cc_start: 0.5932 (OUTLIER) cc_final: 0.5224 (ttm) REVERT: N 31 VAL cc_start: 0.5353 (OUTLIER) cc_final: 0.4943 (m) REVERT: N 49 ILE cc_start: 0.4111 (OUTLIER) cc_final: 0.3602 (tp) REVERT: N 70 ASN cc_start: 0.2663 (t0) cc_final: 0.1978 (p0) REVERT: N 79 VAL cc_start: 0.4551 (t) cc_final: 0.4236 (m) REVERT: N 187 ASP cc_start: 0.4971 (m-30) cc_final: 0.4498 (m-30) REVERT: N 188 VAL cc_start: 0.5773 (t) cc_final: 0.5296 (p) REVERT: N 255 LYS cc_start: 0.8226 (OUTLIER) cc_final: 0.7784 (ttpp) REVERT: N 303 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.7003 (tp30) REVERT: N 306 LYS cc_start: 0.8071 (OUTLIER) cc_final: 0.7868 (ttpt) REVERT: N 326 GLU cc_start: 0.7570 (OUTLIER) cc_final: 0.6485 (mp0) REVERT: T 28 ILE cc_start: 0.7150 (mt) cc_final: 0.6766 (mt) REVERT: T 53 LEU cc_start: 0.4719 (mt) cc_final: 0.4153 (mt) REVERT: T 65 LEU cc_start: 0.6704 (OUTLIER) cc_final: 0.6193 (tt) REVERT: T 150 ASP cc_start: 0.6253 (m-30) cc_final: 0.5654 (t0) REVERT: T 166 ARG cc_start: 0.5504 (OUTLIER) cc_final: 0.5091 (ttm-80) REVERT: T 185 LEU cc_start: 0.6012 (OUTLIER) cc_final: 0.5688 (mp) REVERT: T 202 ARG cc_start: 0.6715 (mtt-85) cc_final: 0.6064 (mtm110) REVERT: T 228 GLU cc_start: 0.6251 (OUTLIER) cc_final: 0.5948 (tp30) REVERT: T 319 MET cc_start: 0.6314 (OUTLIER) cc_final: 0.6093 (mtt) REVERT: l 31 GLN cc_start: 0.8362 (tt0) cc_final: 0.8013 (tm-30) REVERT: l 33 LYS cc_start: 0.8760 (OUTLIER) cc_final: 0.8494 (tttt) REVERT: Q 35 GLU cc_start: 0.8532 (OUTLIER) cc_final: 0.8074 (mp0) REVERT: Q 46 GLN cc_start: 0.8144 (tt0) cc_final: 0.7848 (tt0) REVERT: Z 7 ARG cc_start: 0.6908 (OUTLIER) cc_final: 0.6188 (ttt90) REVERT: Z 139 LEU cc_start: 0.7302 (OUTLIER) cc_final: 0.6801 (mt) REVERT: o 104 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7559 (mt-10) REVERT: I 141 GLU cc_start: 0.7319 (OUTLIER) cc_final: 0.6872 (mp0) REVERT: I 194 MET cc_start: 0.5822 (ttt) cc_final: 0.5368 (ttm) REVERT: I 202 ARG cc_start: 0.6685 (mtp85) cc_final: 0.6411 (mtp85) REVERT: I 254 ARG cc_start: 0.8552 (OUTLIER) cc_final: 0.8209 (ttt90) REVERT: I 353 GLU cc_start: 0.7603 (OUTLIER) cc_final: 0.7211 (mt-10) REVERT: F 30 MET cc_start: 0.5275 (OUTLIER) cc_final: 0.3316 (mmm) REVERT: F 116 ASN cc_start: 0.5902 (m-40) cc_final: 0.5186 (p0) REVERT: F 135 LYS cc_start: 0.6684 (OUTLIER) cc_final: 0.6120 (mmmt) REVERT: F 254 ARG cc_start: 0.8299 (ttt-90) cc_final: 0.7988 (ttt-90) REVERT: F 326 GLU cc_start: 0.7547 (OUTLIER) cc_final: 0.6424 (mp0) REVERT: H 68 ASN cc_start: 0.6038 (p0) cc_final: 0.5582 (p0) REVERT: H 85 ASP cc_start: 0.3700 (OUTLIER) cc_final: 0.3322 (t70) REVERT: H 121 LEU cc_start: 0.7090 (OUTLIER) cc_final: 0.6408 (mp) REVERT: G 24 VAL cc_start: 0.8733 (OUTLIER) cc_final: 0.8068 (t) REVERT: G 35 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7766 (mm-30) REVERT: G 54 MET cc_start: 0.8660 (mmm) cc_final: 0.8361 (mmm) REVERT: G 120 GLU cc_start: 0.8424 (OUTLIER) cc_final: 0.7602 (tm-30) REVERT: J 7 ARG cc_start: 0.6734 (OUTLIER) cc_final: 0.6399 (ttt90) REVERT: J 139 LEU cc_start: 0.7105 (OUTLIER) cc_final: 0.6598 (mt) REVERT: L 16 LYS cc_start: 0.8341 (OUTLIER) cc_final: 0.7881 (tttp) REVERT: L 131 GLU cc_start: 0.4952 (mm-30) cc_final: 0.4678 (mt-10) REVERT: X 15 LEU cc_start: 0.7207 (tp) cc_final: 0.6731 (mm) REVERT: X 66 MET cc_start: 0.5662 (mmm) cc_final: 0.5315 (mmt) REVERT: X 141 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6639 (mp0) REVERT: X 194 MET cc_start: 0.6754 (OUTLIER) cc_final: 0.6442 (ttm) REVERT: X 202 ARG cc_start: 0.6268 (mtp85) cc_final: 0.5763 (mtp85) REVERT: X 221 ARG cc_start: 0.7114 (OUTLIER) cc_final: 0.6766 (tpp-160) REVERT: X 316 LEU cc_start: 0.7072 (OUTLIER) cc_final: 0.6652 (mt) REVERT: O 15 LEU cc_start: 0.6402 (OUTLIER) cc_final: 0.6027 (mt) REVERT: O 31 VAL cc_start: 0.5655 (OUTLIER) cc_final: 0.5132 (m) REVERT: O 212 LYS cc_start: 0.5425 (ttmm) cc_final: 0.4280 (tmtt) REVERT: O 213 GLU cc_start: 0.3780 (OUTLIER) cc_final: 0.3246 (tm-30) REVERT: O 217 ILE cc_start: 0.6559 (OUTLIER) cc_final: 0.6225 (mm) REVERT: O 248 ILE cc_start: 0.8463 (OUTLIER) cc_final: 0.8115 (mm) REVERT: O 326 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.6285 (mp0) REVERT: U 166 ARG cc_start: 0.5953 (OUTLIER) cc_final: 0.2830 (tmt170) REVERT: U 244 ASP cc_start: 0.7813 (OUTLIER) cc_final: 0.7510 (m-30) REVERT: U 254 ARG cc_start: 0.8021 (tpp-160) cc_final: 0.7494 (ttp80) REVERT: U 303 GLU cc_start: 0.7002 (mm-30) cc_final: 0.6748 (mp0) REVERT: m 20 ASP cc_start: 0.8344 (t70) cc_final: 0.7944 (t0) REVERT: m 57 LYS cc_start: 0.8596 (OUTLIER) cc_final: 0.8293 (tptm) REVERT: R 35 GLU cc_start: 0.8361 (OUTLIER) cc_final: 0.7834 (mm-30) REVERT: c 7 ARG cc_start: 0.6189 (OUTLIER) cc_final: 0.5803 (tpm170) REVERT: p 1 MET cc_start: 0.6774 (OUTLIER) cc_final: 0.6387 (ttm) REVERT: p 13 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7880 (mm-30) REVERT: p 96 ARG cc_start: 0.8380 (OUTLIER) cc_final: 0.7963 (ttt180) REVERT: g 87 GLN cc_start: 0.6728 (mm-40) cc_final: 0.6450 (mp10) REVERT: g 166 ARG cc_start: 0.6714 (tpt90) cc_final: 0.6479 (tpt90) REVERT: g 291 LEU cc_start: 0.8150 (mp) cc_final: 0.7846 (mp) REVERT: g 346 GLU cc_start: 0.7128 (mt-10) cc_final: 0.6899 (mt-10) REVERT: d 31 VAL cc_start: 0.5376 (OUTLIER) cc_final: 0.4957 (m) REVERT: d 49 ILE cc_start: 0.4410 (OUTLIER) cc_final: 0.3841 (tp) REVERT: d 70 ASN cc_start: 0.3067 (t0) cc_final: 0.2149 (p0) REVERT: d 79 VAL cc_start: 0.4464 (t) cc_final: 0.4178 (m) REVERT: d 187 ASP cc_start: 0.4994 (m-30) cc_final: 0.4496 (m-30) REVERT: d 255 LYS cc_start: 0.8216 (OUTLIER) cc_final: 0.7779 (ttpp) REVERT: d 303 GLU cc_start: 0.7596 (OUTLIER) cc_final: 0.7182 (tp30) REVERT: d 316 LEU cc_start: 0.5573 (mt) cc_final: 0.5293 (mp) REVERT: d 326 GLU cc_start: 0.7578 (OUTLIER) cc_final: 0.6494 (mp0) REVERT: f 9 ASN cc_start: 0.7584 (p0) cc_final: 0.7373 (t0) REVERT: f 28 ILE cc_start: 0.7123 (mt) cc_final: 0.6664 (mt) REVERT: f 53 LEU cc_start: 0.4874 (mt) cc_final: 0.4376 (mp) REVERT: f 65 LEU cc_start: 0.6618 (OUTLIER) cc_final: 0.6078 (tt) REVERT: f 66 MET cc_start: 0.3234 (tpt) cc_final: 0.2766 (tpp) REVERT: f 103 MET cc_start: 0.6344 (ttt) cc_final: 0.5975 (ttt) REVERT: f 166 ARG cc_start: 0.5421 (OUTLIER) cc_final: 0.5065 (ttm-80) REVERT: f 185 LEU cc_start: 0.6012 (OUTLIER) cc_final: 0.5684 (mp) REVERT: f 228 GLU cc_start: 0.6179 (OUTLIER) cc_final: 0.5896 (tp30) REVERT: f 319 MET cc_start: 0.6311 (OUTLIER) cc_final: 0.6065 (mtt) REVERT: i 33 LYS cc_start: 0.8596 (OUTLIER) cc_final: 0.8316 (tttt) REVERT: e 33 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.8070 (mtpm) REVERT: e 35 GLU cc_start: 0.8565 (OUTLIER) cc_final: 0.8315 (mm-30) REVERT: e 57 LYS cc_start: 0.8502 (OUTLIER) cc_final: 0.7853 (mtpt) REVERT: h 7 ARG cc_start: 0.6878 (OUTLIER) cc_final: 0.6202 (ttt90) REVERT: h 139 LEU cc_start: 0.7324 (OUTLIER) cc_final: 0.6823 (mt) REVERT: j 104 GLU cc_start: 0.8156 (OUTLIER) cc_final: 0.7551 (mt-10) outliers start: 529 outliers final: 388 residues processed: 1183 average time/residue: 1.4350 time to fit residues: 2287.8317 Evaluate side-chains 1187 residues out of total 8496 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 486 poor density : 701 time to evaluate : 7.151 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 22 ARG Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 148 THR Chi-restraints excluded: chain D residue 152 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 223 VAL Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 286 LEU Chi-restraints excluded: chain D residue 310 LYS Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain A residue 30 MET Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 135 LYS Chi-restraints excluded: chain A residue 143 ILE Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 191 ILE Chi-restraints excluded: chain A residue 200 GLU Chi-restraints excluded: chain A residue 209 ILE Chi-restraints excluded: chain A residue 248 ILE Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 303 GLU Chi-restraints excluded: chain A residue 306 LYS Chi-restraints excluded: chain A residue 311 SER Chi-restraints excluded: chain A residue 314 VAL Chi-restraints excluded: chain A residue 319 MET Chi-restraints excluded: chain A residue 326 GLU Chi-restraints excluded: chain A residue 331 SER Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain C residue 9 ASN Chi-restraints excluded: chain C residue 36 LYS Chi-restraints excluded: chain C residue 74 LYS Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 166 ARG Chi-restraints excluded: chain C residue 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 211 ILE Chi-restraints excluded: chain C residue 244 ASP Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 68 SER Chi-restraints excluded: chain a residue 134 THR Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 79 ILE Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain E residue 7 ARG Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 51 THR Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 16 LYS Chi-restraints excluded: chain b residue 30 VAL Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 118 ILE Chi-restraints excluded: chain V residue 141 GLU Chi-restraints excluded: chain V residue 152 LEU Chi-restraints excluded: chain V residue 160 VAL Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 221 ARG Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 229 LEU Chi-restraints excluded: chain V residue 245 THR Chi-restraints excluded: chain V residue 300 ILE Chi-restraints excluded: chain V residue 316 LEU Chi-restraints excluded: chain V residue 320 THR Chi-restraints excluded: chain M residue 15 LEU Chi-restraints excluded: chain M residue 31 VAL Chi-restraints excluded: chain M residue 80 ILE Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 148 THR Chi-restraints excluded: chain M residue 182 TYR Chi-restraints excluded: chain M residue 191 ILE Chi-restraints excluded: chain M residue 198 ASP Chi-restraints excluded: chain M residue 213 GLU Chi-restraints excluded: chain M residue 217 ILE Chi-restraints excluded: chain M residue 227 THR Chi-restraints excluded: chain M residue 248 ILE Chi-restraints excluded: chain M residue 251 SER Chi-restraints excluded: chain M residue 296 SER Chi-restraints excluded: chain M residue 298 VAL Chi-restraints excluded: chain M residue 326 GLU Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 66 MET Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain S residue 101 LEU Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 166 ARG Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 211 ILE Chi-restraints excluded: chain S residue 227 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 256 VAL Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 295 ASP Chi-restraints excluded: chain S residue 314 VAL Chi-restraints excluded: chain S residue 319 MET Chi-restraints excluded: chain S residue 320 THR Chi-restraints excluded: chain S residue 347 ASP Chi-restraints excluded: chain S residue 350 LEU Chi-restraints excluded: chain k residue 24 VAL Chi-restraints excluded: chain k residue 57 LYS Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 SER Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 139 LEU Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 35 GLU Chi-restraints excluded: chain P residue 57 LYS Chi-restraints excluded: chain P residue 79 ILE Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 31 GLN Chi-restraints excluded: chain Y residue 34 MET Chi-restraints excluded: chain Y residue 61 SER Chi-restraints excluded: chain Y residue 79 ILE Chi-restraints excluded: chain Y residue 83 SER Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 75 ARG Chi-restraints excluded: chain n residue 96 ARG Chi-restraints excluded: chain n residue 134 VAL Chi-restraints excluded: chain n residue 139 LYS Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain W residue 22 ARG Chi-restraints excluded: chain W residue 40 LEU Chi-restraints excluded: chain W residue 63 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 160 VAL Chi-restraints excluded: chain W residue 194 MET Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 211 ILE Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 244 ASP Chi-restraints excluded: chain W residue 245 THR Chi-restraints excluded: chain W residue 286 LEU Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 299 GLU Chi-restraints excluded: chain W residue 319 MET Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 31 VAL Chi-restraints excluded: chain N residue 38 LEU Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 49 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 143 ILE Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 219 ILE Chi-restraints excluded: chain N residue 251 SER Chi-restraints excluded: chain N residue 255 LYS Chi-restraints excluded: chain N residue 298 VAL Chi-restraints excluded: chain N residue 303 GLU Chi-restraints excluded: chain N residue 306 LYS Chi-restraints excluded: chain N residue 311 SER Chi-restraints excluded: chain N residue 321 LEU Chi-restraints excluded: chain N residue 326 GLU Chi-restraints excluded: chain N residue 331 SER Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 121 LEU Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 166 ARG Chi-restraints excluded: chain T residue 176 LEU Chi-restraints excluded: chain T residue 185 LEU Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 209 ILE Chi-restraints excluded: chain T residue 212 LYS Chi-restraints excluded: chain T residue 227 THR Chi-restraints excluded: chain T residue 228 GLU Chi-restraints excluded: chain T residue 230 THR Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 319 MET Chi-restraints excluded: chain l residue 24 VAL Chi-restraints excluded: chain l residue 33 LYS Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 128 GLU Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain l residue 139 LEU Chi-restraints excluded: chain Q residue 24 VAL Chi-restraints excluded: chain Q residue 33 LYS Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Z residue 7 ARG Chi-restraints excluded: chain Z residue 51 THR Chi-restraints excluded: chain Z residue 59 LYS Chi-restraints excluded: chain Z residue 79 ILE Chi-restraints excluded: chain Z residue 83 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain o residue 134 VAL Chi-restraints excluded: chain o residue 136 GLU Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain o residue 145 LEU Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 148 THR Chi-restraints excluded: chain I residue 152 LEU Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 193 LYS Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 254 ARG Chi-restraints excluded: chain I residue 286 LEU Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 30 MET Chi-restraints excluded: chain F residue 38 LEU Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 80 ILE Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 135 LYS Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 148 THR Chi-restraints excluded: chain F residue 191 ILE Chi-restraints excluded: chain F residue 200 GLU Chi-restraints excluded: chain F residue 209 ILE Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 296 SER Chi-restraints excluded: chain F residue 298 VAL Chi-restraints excluded: chain F residue 306 LYS Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 326 GLU Chi-restraints excluded: chain F residue 331 SER Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 9 ASN Chi-restraints excluded: chain H residue 36 LYS Chi-restraints excluded: chain H residue 66 MET Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 85 ASP Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 211 ILE Chi-restraints excluded: chain H residue 244 ASP Chi-restraints excluded: chain H residue 256 VAL Chi-restraints excluded: chain H residue 320 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 350 LEU Chi-restraints excluded: chain K residue 4 MET Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 59 LYS Chi-restraints excluded: chain K residue 64 LEU Chi-restraints excluded: chain K residue 68 SER Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 139 LEU Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 79 ILE Chi-restraints excluded: chain G residue 120 GLU Chi-restraints excluded: chain G residue 139 LEU Chi-restraints excluded: chain J residue 7 ARG Chi-restraints excluded: chain J residue 9 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 83 SER Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 13 GLU Chi-restraints excluded: chain L residue 16 LYS Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 92 LYS Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 85 ASP Chi-restraints excluded: chain X residue 107 VAL Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 141 GLU Chi-restraints excluded: chain X residue 148 THR Chi-restraints excluded: chain X residue 160 VAL Chi-restraints excluded: chain X residue 193 LYS Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 221 ARG Chi-restraints excluded: chain X residue 223 VAL Chi-restraints excluded: chain X residue 229 LEU Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 300 ILE Chi-restraints excluded: chain X residue 316 LEU Chi-restraints excluded: chain X residue 320 THR Chi-restraints excluded: chain O residue 15 LEU Chi-restraints excluded: chain O residue 31 VAL Chi-restraints excluded: chain O residue 80 ILE Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 112 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 146 PHE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 198 ASP Chi-restraints excluded: chain O residue 213 GLU Chi-restraints excluded: chain O residue 217 ILE Chi-restraints excluded: chain O residue 227 THR Chi-restraints excluded: chain O residue 248 ILE Chi-restraints excluded: chain O residue 251 SER Chi-restraints excluded: chain O residue 296 SER Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 326 GLU Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 66 MET Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 121 LEU Chi-restraints excluded: chain U residue 160 VAL Chi-restraints excluded: chain U residue 166 ARG Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 190 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 211 ILE Chi-restraints excluded: chain U residue 227 THR Chi-restraints excluded: chain U residue 244 ASP Chi-restraints excluded: chain U residue 256 VAL Chi-restraints excluded: chain U residue 295 ASP Chi-restraints excluded: chain U residue 314 VAL Chi-restraints excluded: chain U residue 319 MET Chi-restraints excluded: chain U residue 320 THR Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 350 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 57 LYS Chi-restraints excluded: chain m residue 64 LEU Chi-restraints excluded: chain m residue 69 SER Chi-restraints excluded: chain m residue 79 ILE Chi-restraints excluded: chain m residue 91 SER Chi-restraints excluded: chain m residue 128 GLU Chi-restraints excluded: chain m residue 139 LEU Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 79 ILE Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain c residue 7 ARG Chi-restraints excluded: chain c residue 31 GLN Chi-restraints excluded: chain c residue 34 MET Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 83 SER Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 75 ARG Chi-restraints excluded: chain p residue 82 GLU Chi-restraints excluded: chain p residue 84 ASN Chi-restraints excluded: chain p residue 96 ARG Chi-restraints excluded: chain p residue 134 VAL Chi-restraints excluded: chain p residue 139 LYS Chi-restraints excluded: chain p residue 145 LEU Chi-restraints excluded: chain g residue 22 ARG Chi-restraints excluded: chain g residue 25 ARG Chi-restraints excluded: chain g residue 40 LEU Chi-restraints excluded: chain g residue 107 VAL Chi-restraints excluded: chain g residue 140 HIS Chi-restraints excluded: chain g residue 148 THR Chi-restraints excluded: chain g residue 160 VAL Chi-restraints excluded: chain g residue 193 LYS Chi-restraints excluded: chain g residue 195 THR Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 244 ASP Chi-restraints excluded: chain g residue 245 THR Chi-restraints excluded: chain g residue 286 LEU Chi-restraints excluded: chain g residue 298 VAL Chi-restraints excluded: chain g residue 299 GLU Chi-restraints excluded: chain g residue 300 ILE Chi-restraints excluded: chain g residue 319 MET Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain d residue 3 ILE Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 38 LEU Chi-restraints excluded: chain d residue 42 GLU Chi-restraints excluded: chain d residue 49 ILE Chi-restraints excluded: chain d residue 65 LEU Chi-restraints excluded: chain d residue 88 THR Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 219 ILE Chi-restraints excluded: chain d residue 248 ILE Chi-restraints excluded: chain d residue 251 SER Chi-restraints excluded: chain d residue 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 303 GLU Chi-restraints excluded: chain d residue 321 LEU Chi-restraints excluded: chain d residue 326 GLU Chi-restraints excluded: chain d residue 331 SER Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 81 GLU Chi-restraints excluded: chain f residue 85 ASP Chi-restraints excluded: chain f residue 121 LEU Chi-restraints excluded: chain f residue 160 VAL Chi-restraints excluded: chain f residue 166 ARG Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 185 LEU Chi-restraints excluded: chain f residue 187 ASP Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 ILE Chi-restraints excluded: chain f residue 212 LYS Chi-restraints excluded: chain f residue 227 THR Chi-restraints excluded: chain f residue 228 GLU Chi-restraints excluded: chain f residue 230 THR Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 319 MET Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain i residue 24 VAL Chi-restraints excluded: chain i residue 33 LYS Chi-restraints excluded: chain i residue 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain i residue 134 THR Chi-restraints excluded: chain i residue 139 LEU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 29 LYS Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 57 LYS Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 134 THR Chi-restraints excluded: chain h residue 7 ARG Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 59 LYS Chi-restraints excluded: chain h residue 79 ILE Chi-restraints excluded: chain h residue 83 SER Chi-restraints excluded: chain h residue 139 LEU Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 134 VAL Chi-restraints excluded: chain j residue 136 GLU Chi-restraints excluded: chain j residue 143 LEU Chi-restraints excluded: chain j residue 145 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 874 optimal weight: 6.9990 chunk 528 optimal weight: 10.0000 chunk 740 optimal weight: 6.9990 chunk 611 optimal weight: 0.8980 chunk 602 optimal weight: 2.9990 chunk 80 optimal weight: 8.9990 chunk 13 optimal weight: 8.9990 chunk 171 optimal weight: 3.9990 chunk 162 optimal weight: 10.0000 chunk 815 optimal weight: 6.9990 chunk 357 optimal weight: 10.0000 overall best weight: 4.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 44 HIS b 84 ASN V 178 GLN M 238 GLN L 53 ASN L 84 ASN X 178 GLN ** O 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3927 r_free = 0.3927 target = 0.160124 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.123894 restraints weight = 91176.270| |-----------------------------------------------------------------------------| r_work (start): 0.3473 rms_B_bonded: 1.38 r_work: 0.3146 rms_B_bonded: 2.16 restraints_weight: 0.5000 r_work: 0.3011 rms_B_bonded: 4.17 restraints_weight: 0.2500 r_work (final): 0.3011 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7975 moved from start: 0.2823 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 77358 Z= 0.244 Angle : 0.629 11.371 104184 Z= 0.342 Chirality : 0.046 0.197 12330 Planarity : 0.004 0.073 13044 Dihedral : 6.334 59.389 10393 Min Nonbonded Distance : 2.439 Molprobity Statistics. All-atom Clashscore : 5.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.59 % Favored : 95.41 % Rotamer: Outliers : 6.04 % Allowed : 25.02 % Favored : 68.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.08), residues: 9636 helix: 1.11 (0.10), residues: 2670 sheet: -0.17 (0.11), residues: 1830 loop : -1.76 (0.08), residues: 5136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP e 119 HIS 0.007 0.001 HIS d 250 PHE 0.037 0.002 PHE W 146 TYR 0.033 0.002 TYR W 60 ARG 0.010 0.001 ARG O 22 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 55017.33 seconds wall clock time: 939 minutes 50.65 seconds (56390.65 seconds total)