Starting phenix.real_space_refine on Sun Sep 29 21:56:25 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v3t_42953/09_2024/8v3t_42953.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v3t_42953/09_2024/8v3t_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/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v3t_42953/09_2024/8v3t_42953.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v3t_42953/09_2024/8v3t_42953.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v3t_42953/09_2024/8v3t_42953.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v3t_42953/09_2024/8v3t_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): 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/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: 33.56, per 1000 atoms: 0.44 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: 13.42 Conformation dependent library (CDL) restraints added in 7.3 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: 7.65 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: 33.11 Time building geometry restraints manager: 16.22 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: 0.00 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: 1.220 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.070 Extract box with map and model: 2.170 Check model and map are aligned: 0.420 Set scattering table: 0.530 Process input model: 136.150 Find NCS groups from input model: 2.940 Set up NCS constraints: 0.400 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 155.380 ------------------------------------------------------------------------------- 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 fitting. rotamer outliers: 216 poor density : 1254 time to evaluate : 6.798 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: 1.5252 time to fit residues: 2913.6872 Evaluate side-chains 1006 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 832 time to evaluate : 6.740 ------------------------------------------------------------------------------- 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 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7757 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 fitting. rotamer outliers: 587 poor density : 899 time to evaluate : 6.811 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: 0.7800 (OUTLIER) cc_final: 0.7580 (mt) REVERT: D 30 MET cc_start: 0.7025 (ttp) cc_final: 0.6656 (ttp) REVERT: D 75 LEU cc_start: 0.6708 (tp) cc_final: 0.6331 (mp) REVERT: D 149 GLU cc_start: 0.5481 (mm-30) cc_final: 0.5020 (mp0) REVERT: D 194 MET cc_start: 0.5569 (ttt) cc_final: 0.5204 (ttm) REVERT: D 202 ARG cc_start: 0.5446 (mtp85) cc_final: 0.4981 (mtp85) REVERT: A 103 MET cc_start: 0.4848 (ptt) cc_final: 0.4460 (ptt) REVERT: A 125 ASP cc_start: 0.6364 (t0) cc_final: 0.5943 (t0) REVERT: A 135 LYS cc_start: 0.6511 (OUTLIER) cc_final: 0.6291 (mmtp) REVERT: A 219 ILE cc_start: 0.6469 (OUTLIER) cc_final: 0.6211 (mt) REVERT: A 235 GLU cc_start: 0.5884 (tt0) cc_final: 0.5615 (tt0) REVERT: A 248 ILE cc_start: 0.7907 (OUTLIER) cc_final: 0.7648 (mp) REVERT: A 254 ARG cc_start: 0.7933 (ttt-90) cc_final: 0.7405 (ttt-90) REVERT: A 255 LYS cc_start: 0.8286 (OUTLIER) cc_final: 0.7980 (ttpt) REVERT: A 293 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.7709 (mm-30) REVERT: A 302 PHE cc_start: 0.7224 (t80) cc_final: 0.6702 (t80) REVERT: C 27 ILE cc_start: 0.6745 (mt) cc_final: 0.6517 (mm) REVERT: C 44 HIS cc_start: 0.4919 (m170) cc_final: 0.4701 (m90) REVERT: C 66 MET cc_start: 0.3333 (tpt) cc_final: 0.2944 (ttt) REVERT: C 152 LEU cc_start: 0.6037 (mt) cc_final: 0.5834 (mt) REVERT: C 212 LYS cc_start: 0.7015 (OUTLIER) cc_final: 0.6629 (mttp) REVERT: a 31 GLN cc_start: 0.8259 (tt0) cc_final: 0.7965 (mt0) REVERT: a 33 LYS cc_start: 0.8690 (OUTLIER) cc_final: 0.8298 (ttmp) REVERT: B 4 MET cc_start: 0.8576 (OUTLIER) cc_final: 0.6694 (tpt) REVERT: B 35 GLU cc_start: 0.8243 (OUTLIER) cc_final: 0.7479 (mm-30) REVERT: B 120 GLU cc_start: 0.8704 (OUTLIER) cc_final: 0.7850 (tm-30) REVERT: E 139 LEU cc_start: 0.7223 (OUTLIER) cc_final: 0.6777 (mt) REVERT: b 131 GLU cc_start: 0.5148 (mm-30) cc_final: 0.4737 (mt-10) REVERT: V 15 LEU cc_start: 0.6778 (tp) cc_final: 0.6205 (mm) REVERT: V 65 LEU cc_start: 0.7089 (OUTLIER) cc_final: 0.6865 (mm) REVERT: V 75 LEU cc_start: 0.6892 (tp) cc_final: 0.6585 (mp) REVERT: V 141 GLU cc_start: 0.6714 (OUTLIER) cc_final: 0.6201 (mp0) REVERT: V 166 ARG cc_start: 0.5926 (tpt90) cc_final: 0.5463 (tpt90) REVERT: V 193 LYS cc_start: 0.5712 (OUTLIER) cc_final: 0.5139 (mmtt) REVERT: V 200 GLU cc_start: 0.6070 (OUTLIER) cc_final: 0.5703 (tm-30) REVERT: V 202 ARG cc_start: 0.5498 (mtp85) cc_final: 0.5006 (mtp85) REVERT: V 204 ASN cc_start: 0.6499 (m-40) cc_final: 0.6122 (m110) REVERT: V 316 LEU cc_start: 0.6444 (OUTLIER) cc_final: 0.6205 (mt) REVERT: V 322 GLN cc_start: 0.7905 (tt0) cc_final: 0.7660 (tt0) REVERT: V 338 LYS cc_start: 0.8225 (tttt) cc_final: 0.7878 (tttp) REVERT: V 346 GLU cc_start: 0.7488 (mt-10) cc_final: 0.7228 (mt-10) REVERT: M 31 VAL cc_start: 0.4907 (OUTLIER) cc_final: 0.4302 (m) REVERT: M 79 VAL cc_start: 0.2945 (t) cc_final: 0.2740 (m) REVERT: M 86 ILE cc_start: 0.3078 (OUTLIER) cc_final: 0.2831 (tp) REVERT: M 103 MET cc_start: 0.4668 (ttt) cc_final: 0.4464 (ttp) REVERT: M 200 GLU cc_start: 0.5316 (tp30) cc_final: 0.5085 (tp30) REVERT: M 228 GLU cc_start: 0.6249 (tp30) cc_final: 0.5941 (tt0) REVERT: M 248 ILE cc_start: 0.7884 (OUTLIER) cc_final: 0.7434 (mm) REVERT: M 303 GLU cc_start: 0.7034 (OUTLIER) cc_final: 0.6744 (mm-30) REVERT: S 28 ILE cc_start: 0.7128 (mt) cc_final: 0.6903 (mt) REVERT: S 108 GLU cc_start: 0.4743 (tp30) cc_final: 0.4186 (tp30) REVERT: S 162 GLU cc_start: 0.5329 (mt-10) cc_final: 0.4960 (tt0) REVERT: S 212 LYS cc_start: 0.6712 (OUTLIER) cc_final: 0.6456 (mttt) REVERT: S 244 ASP cc_start: 0.7365 (OUTLIER) cc_final: 0.7056 (t0) REVERT: S 254 ARG cc_start: 0.7797 (tpp-160) cc_final: 0.6814 (ttp80) REVERT: S 303 GLU cc_start: 0.6804 (mm-30) cc_final: 0.6384 (mp0) REVERT: k 20 ASP cc_start: 0.8223 (t70) cc_final: 0.7826 (t0) REVERT: k 31 GLN cc_start: 0.8136 (mt0) cc_final: 0.7727 (mt0) REVERT: k 128 GLU cc_start: 0.7849 (tt0) cc_final: 0.7487 (tm-30) REVERT: P 20 ASP cc_start: 0.8012 (t0) cc_final: 0.7689 (t0) REVERT: P 35 GLU cc_start: 0.8340 (OUTLIER) cc_final: 0.7724 (mm-30) REVERT: Y 34 MET cc_start: 0.8827 (mtp) cc_final: 0.8580 (mtm) REVERT: Y 128 GLU cc_start: 0.8186 (pt0) cc_final: 0.7789 (mt-10) REVERT: n 13 GLU cc_start: 0.7892 (OUTLIER) cc_final: 0.7509 (mm-30) REVERT: n 136 GLU cc_start: 0.7919 (OUTLIER) cc_final: 0.7701 (pt0) REVERT: W 13 LYS cc_start: 0.6953 (ttpt) cc_final: 0.6710 (ttmt) REVERT: W 15 LEU cc_start: 0.7158 (tp) cc_final: 0.6850 (mm) REVERT: W 166 ARG cc_start: 0.6211 (tpt90) cc_final: 0.5876 (tpt90) REVERT: W 200 GLU cc_start: 0.6331 (tt0) cc_final: 0.5921 (tm-30) REVERT: W 204 ASN cc_start: 0.6957 (m-40) cc_final: 0.6260 (m110) REVERT: W 310 LYS cc_start: 0.7241 (mttm) cc_final: 0.6941 (mtpp) REVERT: N 31 VAL cc_start: 0.4504 (OUTLIER) cc_final: 0.4136 (m) REVERT: N 79 VAL cc_start: 0.3024 (t) cc_final: 0.2823 (m) REVERT: N 95 THR cc_start: 0.4543 (OUTLIER) cc_final: 0.4304 (p) REVERT: N 135 LYS cc_start: 0.6841 (OUTLIER) cc_final: 0.6630 (mmmm) REVERT: N 157 LYS cc_start: 0.4112 (tppt) cc_final: 0.3883 (tptp) REVERT: N 188 VAL cc_start: 0.5358 (t) cc_final: 0.5016 (p) REVERT: N 194 MET cc_start: 0.4360 (ttm) cc_final: 0.3526 (tpp) REVERT: N 198 ASP cc_start: 0.4272 (t0) cc_final: 0.3988 (t70) REVERT: N 212 LYS cc_start: 0.4589 (ttmm) cc_final: 0.3400 (tttt) REVERT: N 219 ILE cc_start: 0.6708 (OUTLIER) cc_final: 0.6116 (mt) REVERT: N 244 ASP cc_start: 0.7350 (t0) cc_final: 0.6935 (m-30) REVERT: N 303 GLU cc_start: 0.6528 (mm-30) cc_final: 0.6167 (tp30) REVERT: N 321 LEU cc_start: 0.7294 (mt) cc_final: 0.7050 (mm) REVERT: T 28 ILE cc_start: 0.7002 (mt) cc_final: 0.6734 (mt) REVERT: T 91 ASP cc_start: 0.5704 (m-30) cc_final: 0.5449 (m-30) REVERT: T 152 LEU cc_start: 0.6236 (mt) cc_final: 0.5530 (tt) REVERT: T 162 GLU cc_start: 0.5823 (tt0) cc_final: 0.5450 (tp30) REVERT: T 202 ARG cc_start: 0.5615 (mtt-85) cc_final: 0.4719 (mtm110) REVERT: T 228 GLU cc_start: 0.6417 (tp30) cc_final: 0.5394 (pp20) REVERT: T 310 LYS cc_start: 0.6863 (mmtp) cc_final: 0.6625 (tptm) REVERT: Q 35 GLU cc_start: 0.8403 (OUTLIER) cc_final: 0.7770 (mm-30) REVERT: Q 54 MET cc_start: 0.8618 (mmp) cc_final: 0.8360 (mmm) REVERT: Q 120 GLU cc_start: 0.8717 (OUTLIER) cc_final: 0.7663 (tm-30) REVERT: Q 135 GLU cc_start: 0.8378 (mm-30) cc_final: 0.7957 (mm-30) REVERT: Q 136 TYR cc_start: 0.8780 (p90) cc_final: 0.8578 (p90) REVERT: Z 118 ASP cc_start: 0.7937 (t0) cc_final: 0.7693 (t0) REVERT: Z 120 GLU cc_start: 0.8814 (tt0) cc_final: 0.8546 (tt0) REVERT: Z 139 LEU cc_start: 0.7280 (OUTLIER) cc_final: 0.6810 (mt) REVERT: o 31 GLN cc_start: 0.7616 (mm-40) cc_final: 0.7378 (mm-40) REVERT: o 104 GLU cc_start: 0.7922 (OUTLIER) cc_final: 0.6701 (mp0) REVERT: I 28 ILE cc_start: 0.7808 (OUTLIER) cc_final: 0.7584 (mt) REVERT: I 30 MET cc_start: 0.6965 (ttp) cc_final: 0.6699 (ttp) REVERT: I 75 LEU cc_start: 0.6727 (tp) cc_final: 0.6328 (mp) REVERT: I 149 GLU cc_start: 0.5502 (mm-30) cc_final: 0.5037 (mp0) REVERT: I 353 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.6872 (mp0) REVERT: F 31 VAL cc_start: 0.5229 (OUTLIER) cc_final: 0.4724 (m) REVERT: F 103 MET cc_start: 0.4772 (ptt) cc_final: 0.4292 (ptt) REVERT: F 125 ASP cc_start: 0.6398 (t0) cc_final: 0.5994 (t0) REVERT: F 219 ILE cc_start: 0.6415 (OUTLIER) cc_final: 0.6181 (mt) REVERT: F 235 GLU cc_start: 0.5963 (tt0) cc_final: 0.5672 (tt0) REVERT: F 248 ILE cc_start: 0.7828 (OUTLIER) cc_final: 0.7567 (mp) REVERT: F 254 ARG cc_start: 0.7977 (ttt-90) cc_final: 0.7449 (ttt-90) REVERT: F 255 LYS cc_start: 0.8281 (OUTLIER) cc_final: 0.7960 (ttpt) REVERT: F 293 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7748 (mm-30) REVERT: F 302 PHE cc_start: 0.7193 (t80) cc_final: 0.6673 (t80) REVERT: H 44 HIS cc_start: 0.4943 (m170) cc_final: 0.4728 (m90) REVERT: H 66 MET cc_start: 0.3207 (tpt) cc_final: 0.2968 (ttt) REVERT: H 108 GLU cc_start: 0.4641 (OUTLIER) cc_final: 0.4424 (tm-30) REVERT: H 212 LYS cc_start: 0.7007 (OUTLIER) cc_final: 0.6625 (mttp) REVERT: K 31 GLN cc_start: 0.8159 (tt0) cc_final: 0.7832 (mt0) REVERT: K 33 LYS cc_start: 0.8697 (OUTLIER) cc_final: 0.8295 (ttmp) REVERT: G 4 MET cc_start: 0.8572 (OUTLIER) cc_final: 0.6694 (tpt) REVERT: G 35 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.7481 (mm-30) REVERT: G 120 GLU cc_start: 0.8729 (OUTLIER) cc_final: 0.7811 (tm-30) REVERT: G 140 ASP cc_start: 0.7818 (m-30) cc_final: 0.7618 (m-30) REVERT: J 139 LEU cc_start: 0.7104 (OUTLIER) cc_final: 0.6636 (mt) REVERT: L 131 GLU cc_start: 0.5149 (mm-30) cc_final: 0.4747 (mt-10) REVERT: X 15 LEU cc_start: 0.6784 (tp) cc_final: 0.6203 (mm) REVERT: X 65 LEU cc_start: 0.7095 (OUTLIER) cc_final: 0.6886 (mm) REVERT: X 75 LEU cc_start: 0.6878 (tp) cc_final: 0.6566 (mp) REVERT: X 141 GLU cc_start: 0.6714 (OUTLIER) cc_final: 0.6201 (mp0) REVERT: X 146 PHE cc_start: 0.7095 (t80) cc_final: 0.6713 (t80) REVERT: X 166 ARG cc_start: 0.5814 (tpt90) cc_final: 0.5556 (tpt90) REVERT: X 193 LYS cc_start: 0.5692 (OUTLIER) cc_final: 0.5111 (mmtt) REVERT: X 200 GLU cc_start: 0.6073 (OUTLIER) cc_final: 0.5710 (tm-30) REVERT: X 202 ARG cc_start: 0.5502 (mtp85) cc_final: 0.5023 (mtp85) REVERT: X 204 ASN cc_start: 0.6499 (m-40) cc_final: 0.6128 (m110) REVERT: X 316 LEU cc_start: 0.6432 (OUTLIER) cc_final: 0.6192 (mt) REVERT: X 322 GLN cc_start: 0.7892 (tt0) cc_final: 0.7647 (tt0) REVERT: X 338 LYS cc_start: 0.8220 (tttt) cc_final: 0.7880 (tttp) REVERT: X 346 GLU cc_start: 0.7494 (mt-10) cc_final: 0.7234 (mt-10) REVERT: O 31 VAL cc_start: 0.4906 (OUTLIER) cc_final: 0.4300 (m) REVERT: O 79 VAL cc_start: 0.2952 (t) cc_final: 0.2748 (m) REVERT: O 86 ILE cc_start: 0.3172 (OUTLIER) cc_final: 0.2877 (tp) REVERT: O 200 GLU cc_start: 0.5309 (tp30) cc_final: 0.4949 (tm-30) REVERT: O 228 GLU cc_start: 0.6240 (tp30) cc_final: 0.5935 (tt0) REVERT: O 248 ILE cc_start: 0.7894 (OUTLIER) cc_final: 0.7454 (mm) REVERT: O 303 GLU cc_start: 0.7027 (OUTLIER) cc_final: 0.6744 (mm-30) REVERT: U 28 ILE cc_start: 0.7128 (mt) cc_final: 0.6891 (mt) REVERT: U 162 GLU cc_start: 0.5398 (mt-10) cc_final: 0.5092 (tt0) REVERT: U 212 LYS cc_start: 0.6712 (OUTLIER) cc_final: 0.6454 (mttt) REVERT: U 244 ASP cc_start: 0.7352 (OUTLIER) cc_final: 0.6779 (m-30) REVERT: U 254 ARG cc_start: 0.7791 (tpp-160) cc_final: 0.6806 (ttp80) REVERT: U 303 GLU cc_start: 0.6761 (mm-30) cc_final: 0.6362 (mp0) REVERT: m 20 ASP cc_start: 0.8221 (t70) cc_final: 0.7834 (t0) REVERT: m 31 GLN cc_start: 0.8191 (mt0) cc_final: 0.7777 (mt0) REVERT: m 128 GLU cc_start: 0.7851 (tt0) cc_final: 0.7497 (tm-30) REVERT: R 20 ASP cc_start: 0.8025 (t0) cc_final: 0.7706 (t0) REVERT: R 35 GLU cc_start: 0.8338 (OUTLIER) cc_final: 0.7729 (mm-30) REVERT: c 34 MET cc_start: 0.8829 (mtp) cc_final: 0.8575 (mtm) REVERT: c 128 GLU cc_start: 0.8200 (pt0) cc_final: 0.7802 (mt-10) REVERT: p 13 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7509 (mm-30) REVERT: p 136 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7717 (pt0) REVERT: g 13 LYS cc_start: 0.6858 (ttpt) cc_final: 0.6606 (ttmt) REVERT: g 15 LEU cc_start: 0.7209 (tp) cc_final: 0.6882 (mm) REVERT: g 166 ARG cc_start: 0.6218 (tpt90) cc_final: 0.5842 (tpt90) REVERT: g 200 GLU cc_start: 0.6316 (tt0) cc_final: 0.5927 (tm-30) REVERT: g 202 ARG cc_start: 0.5400 (mtp85) cc_final: 0.5028 (mtp85) REVERT: g 204 ASN cc_start: 0.6959 (m-40) cc_final: 0.6295 (m110) REVERT: g 291 LEU cc_start: 0.8156 (mp) cc_final: 0.7846 (mp) REVERT: g 310 LYS cc_start: 0.7292 (mttm) cc_final: 0.7000 (mtpp) REVERT: d 31 VAL cc_start: 0.4478 (OUTLIER) cc_final: 0.4132 (m) REVERT: d 95 THR cc_start: 0.4542 (OUTLIER) cc_final: 0.4304 (p) REVERT: d 157 LYS cc_start: 0.4054 (tppt) cc_final: 0.3788 (tptp) REVERT: d 194 MET cc_start: 0.4318 (ttm) cc_final: 0.3500 (tpp) REVERT: d 198 ASP cc_start: 0.4272 (t0) cc_final: 0.4014 (t70) REVERT: d 212 LYS cc_start: 0.4669 (ttmm) cc_final: 0.3442 (tttt) REVERT: d 219 ILE cc_start: 0.6716 (OUTLIER) cc_final: 0.6110 (mt) REVERT: d 244 ASP cc_start: 0.7357 (t0) cc_final: 0.6934 (m-30) REVERT: d 302 PHE cc_start: 0.6972 (t80) cc_final: 0.6656 (t80) REVERT: d 303 GLU cc_start: 0.6453 (mm-30) cc_final: 0.6136 (tp30) REVERT: d 321 LEU cc_start: 0.7319 (mt) cc_final: 0.7063 (mm) REVERT: f 28 ILE cc_start: 0.7044 (mt) cc_final: 0.6777 (mt) REVERT: f 66 MET cc_start: 0.3340 (tpt) cc_final: 0.2711 (tpp) REVERT: f 91 ASP cc_start: 0.5715 (m-30) cc_final: 0.5464 (m-30) REVERT: f 105 LYS cc_start: 0.5822 (mmtt) cc_final: 0.5271 (mmmt) REVERT: f 152 LEU cc_start: 0.6233 (mt) cc_final: 0.5574 (tt) REVERT: f 166 ARG cc_start: 0.4979 (OUTLIER) cc_final: 0.4601 (tpm-80) REVERT: f 202 ARG cc_start: 0.5850 (mtt-85) cc_final: 0.5097 (mtm110) REVERT: f 228 GLU cc_start: 0.6441 (tp30) cc_final: 0.5425 (pp20) REVERT: f 244 ASP cc_start: 0.7022 (OUTLIER) cc_final: 0.6726 (t70) REVERT: f 310 LYS cc_start: 0.6857 (mmtp) cc_final: 0.6616 (tptm) REVERT: e 29 LYS cc_start: 0.9011 (ptmt) cc_final: 0.8782 (ptmt) REVERT: e 35 GLU cc_start: 0.8384 (OUTLIER) cc_final: 0.7767 (mm-30) REVERT: e 54 MET cc_start: 0.8610 (mmp) cc_final: 0.8355 (mmm) REVERT: e 120 GLU cc_start: 0.8625 (OUTLIER) cc_final: 0.7695 (tm-30) REVERT: h 118 ASP cc_start: 0.7993 (t0) cc_final: 0.7741 (t0) REVERT: h 120 GLU cc_start: 0.8825 (tt0) cc_final: 0.8563 (tt0) REVERT: h 139 LEU cc_start: 0.7278 (OUTLIER) cc_final: 0.6803 (mt) REVERT: j 31 GLN cc_start: 0.7621 (mm-40) cc_final: 0.7384 (mm-40) REVERT: j 104 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.6701 (mp0) outliers start: 587 outliers final: 286 residues processed: 1390 average time/residue: 1.4094 time to fit residues: 2638.8337 Evaluate side-chains 1146 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 789 time to evaluate : 6.750 ------------------------------------------------------------------------------- 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 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 248 ILE Chi-restraints excluded: chain A residue 255 LYS Chi-restraints excluded: chain A residue 293 GLU 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 212 LYS 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 65 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 200 GLU 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 86 ILE 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 303 GLU 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 212 LYS 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 136 GLU 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 95 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 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 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 255 LYS Chi-restraints excluded: chain F residue 293 GLU 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 108 GLU 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 212 LYS 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 65 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 200 GLU 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 303 GLU 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 212 LYS 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 136 GLU 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 95 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 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 484 optimal weight: 20.0000 chunk 270 optimal weight: 10.0000 chunk 725 optimal weight: 20.0000 chunk 593 optimal weight: 10.0000 chunk 240 optimal weight: 5.9990 chunk 873 optimal weight: 9.9990 chunk 943 optimal weight: 20.0000 chunk 777 optimal weight: 0.0670 chunk 866 optimal weight: 6.9990 chunk 297 optimal weight: 9.9990 chunk 700 optimal weight: 2.9990 overall best weight: 5.2126 ------------------------------------------------------------------------------- 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 140 HIS V 9 ASN V 178 GLN S 70 ASN n 84 ASN n 123 ASN W 9 ASN W 178 GLN Q 3 ASN I 9 ASN I 204 ASN X 9 ASN X 178 GLN U 70 ASN p 84 ASN p 123 ASN g 178 GLN f 140 HIS e 3 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7751 moved from start: 0.2082 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= 0.277 Angle : 0.654 9.225 104184 Z= 0.356 Chirality : 0.047 0.186 12330 Planarity : 0.004 0.083 13044 Dihedral : 6.715 59.851 10465 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 5.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.02 % Favored : 95.98 % Rotamer: Outliers : 6.81 % Allowed : 21.06 % Favored : 72.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.08), residues: 9636 helix: 1.03 (0.10), residues: 2712 sheet: -0.04 (0.11), residues: 1878 loop : -1.50 (0.08), residues: 5046 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 0.017 0.002 PHE g 146 TYR 0.020 0.002 TYR I 60 ARG 0.007 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 1423 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 579 poor density : 844 time to evaluate : 6.855 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 30 MET cc_start: 0.7014 (ttp) cc_final: 0.6737 (ttp) REVERT: D 75 LEU cc_start: 0.6725 (tp) cc_final: 0.6322 (mp) REVERT: D 149 GLU cc_start: 0.5420 (mm-30) cc_final: 0.4965 (mp0) REVERT: D 194 MET cc_start: 0.5609 (ttt) cc_final: 0.5320 (ttm) REVERT: D 202 ARG cc_start: 0.5587 (mtp85) cc_final: 0.5200 (mtp85) REVERT: D 353 GLU cc_start: 0.7515 (OUTLIER) cc_final: 0.6999 (mp0) REVERT: A 112 THR cc_start: 0.4929 (OUTLIER) cc_final: 0.4649 (m) REVERT: A 125 ASP cc_start: 0.6304 (t70) cc_final: 0.5824 (t0) REVERT: A 219 ILE cc_start: 0.6599 (OUTLIER) cc_final: 0.6279 (mt) REVERT: A 248 ILE cc_start: 0.7859 (OUTLIER) cc_final: 0.7613 (mp) REVERT: A 254 ARG cc_start: 0.7970 (ttt-90) cc_final: 0.7448 (ttt-90) REVERT: A 255 LYS cc_start: 0.8225 (OUTLIER) cc_final: 0.7930 (ttpt) REVERT: A 293 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7776 (mm-30) REVERT: A 302 PHE cc_start: 0.7187 (t80) cc_final: 0.6836 (t80) REVERT: C 44 HIS cc_start: 0.5423 (m170) cc_final: 0.5202 (m90) REVERT: C 66 MET cc_start: 0.3133 (tpt) cc_final: 0.2904 (ttt) REVERT: C 85 ASP cc_start: 0.3872 (OUTLIER) cc_final: 0.3337 (t70) REVERT: C 87 GLN cc_start: 0.6291 (mm110) cc_final: 0.6040 (mt0) REVERT: C 152 LEU cc_start: 0.6023 (mt) cc_final: 0.5819 (mt) REVERT: C 166 ARG cc_start: 0.5231 (OUTLIER) cc_final: 0.3618 (tmt170) REVERT: C 212 LYS cc_start: 0.7091 (OUTLIER) cc_final: 0.6656 (mttt) REVERT: a 31 GLN cc_start: 0.8231 (tt0) cc_final: 0.7937 (mt0) REVERT: a 33 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8296 (ttmp) REVERT: a 57 LYS cc_start: 0.8618 (OUTLIER) cc_final: 0.8394 (tptm) REVERT: B 24 VAL cc_start: 0.8653 (OUTLIER) cc_final: 0.7753 (t) REVERT: B 35 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7442 (mm-30) REVERT: E 139 LEU cc_start: 0.7003 (OUTLIER) cc_final: 0.6621 (mt) REVERT: b 131 GLU cc_start: 0.5069 (mm-30) cc_final: 0.4620 (mt-10) REVERT: V 15 LEU cc_start: 0.6727 (tp) cc_final: 0.6188 (mm) REVERT: V 65 LEU cc_start: 0.7214 (OUTLIER) cc_final: 0.6929 (mm) REVERT: V 75 LEU cc_start: 0.6765 (tp) cc_final: 0.6513 (mp) REVERT: V 141 GLU cc_start: 0.6738 (OUTLIER) cc_final: 0.6208 (mp0) REVERT: V 146 PHE cc_start: 0.7092 (t80) cc_final: 0.6742 (t80) REVERT: V 166 ARG cc_start: 0.5831 (tpt90) cc_final: 0.5442 (tpp-160) REVERT: V 200 GLU cc_start: 0.5920 (OUTLIER) cc_final: 0.5590 (tm-30) REVERT: V 202 ARG cc_start: 0.5521 (mtp85) cc_final: 0.5080 (mtp85) REVERT: V 204 ASN cc_start: 0.6690 (m-40) cc_final: 0.6288 (m110) REVERT: V 316 LEU cc_start: 0.6411 (OUTLIER) cc_final: 0.6186 (mt) REVERT: V 322 GLN cc_start: 0.7869 (tt0) cc_final: 0.7654 (tt0) REVERT: V 338 LYS cc_start: 0.8211 (tttt) cc_final: 0.7806 (tttp) REVERT: V 346 GLU cc_start: 0.7493 (mt-10) cc_final: 0.7193 (mt-10) REVERT: M 3 ILE cc_start: 0.5307 (OUTLIER) cc_final: 0.4522 (tp) REVERT: M 31 VAL cc_start: 0.4822 (OUTLIER) cc_final: 0.4252 (m) REVERT: M 79 VAL cc_start: 0.3042 (t) cc_final: 0.2808 (m) REVERT: M 200 GLU cc_start: 0.5651 (tp30) cc_final: 0.4883 (tm-30) REVERT: M 213 GLU cc_start: 0.3403 (OUTLIER) cc_final: 0.2802 (tm-30) REVERT: M 228 GLU cc_start: 0.6481 (tp30) cc_final: 0.5923 (tt0) REVERT: M 293 GLU cc_start: 0.7588 (OUTLIER) cc_final: 0.6439 (mp0) REVERT: M 303 GLU cc_start: 0.7102 (OUTLIER) cc_final: 0.6825 (mm-30) REVERT: M 342 LEU cc_start: 0.7258 (mt) cc_final: 0.6900 (mt) REVERT: S 30 MET cc_start: 0.4003 (tpt) cc_final: 0.3414 (tpt) REVERT: S 190 ASP cc_start: 0.7576 (t70) cc_final: 0.7285 (t0) REVERT: S 212 LYS cc_start: 0.6666 (OUTLIER) cc_final: 0.6403 (mttt) REVERT: S 244 ASP cc_start: 0.7361 (OUTLIER) cc_final: 0.7052 (t0) REVERT: S 254 ARG cc_start: 0.7678 (tpp-160) cc_final: 0.7346 (tpp-160) REVERT: S 303 GLU cc_start: 0.6778 (mm-30) cc_final: 0.6363 (mp0) REVERT: k 20 ASP cc_start: 0.8240 (t70) cc_final: 0.7858 (t0) REVERT: k 31 GLN cc_start: 0.8306 (mt0) cc_final: 0.7913 (mt0) REVERT: k 57 LYS cc_start: 0.8779 (OUTLIER) cc_final: 0.8113 (mmtt) REVERT: k 128 GLU cc_start: 0.7822 (tt0) cc_final: 0.7512 (tm-30) REVERT: P 20 ASP cc_start: 0.7947 (t0) cc_final: 0.7615 (t0) REVERT: P 35 GLU cc_start: 0.8291 (OUTLIER) cc_final: 0.7681 (mm-30) REVERT: P 57 LYS cc_start: 0.8453 (OUTLIER) cc_final: 0.7986 (tmtm) REVERT: Y 7 ARG cc_start: 0.5703 (ttm170) cc_final: 0.5122 (tpm170) REVERT: Y 118 ASP cc_start: 0.7904 (t0) cc_final: 0.7657 (t0) REVERT: Y 128 GLU cc_start: 0.8090 (pt0) cc_final: 0.7756 (mt-10) REVERT: n 13 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7519 (mm-30) REVERT: n 136 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7697 (pt0) REVERT: W 13 LYS cc_start: 0.7030 (ttpt) cc_final: 0.6708 (ttmt) REVERT: W 15 LEU cc_start: 0.7089 (tp) cc_final: 0.6770 (tm) REVERT: W 87 GLN cc_start: 0.5799 (mm-40) cc_final: 0.5273 (mp10) REVERT: W 166 ARG cc_start: 0.6162 (tpt90) cc_final: 0.5937 (tpt90) REVERT: W 193 LYS cc_start: 0.5838 (OUTLIER) cc_final: 0.5510 (tmtm) REVERT: W 200 GLU cc_start: 0.6257 (tt0) cc_final: 0.5903 (tm-30) REVERT: W 204 ASN cc_start: 0.6856 (m-40) cc_final: 0.6187 (m110) REVERT: W 244 ASP cc_start: 0.7756 (t0) cc_final: 0.7548 (t70) REVERT: W 310 LYS cc_start: 0.7299 (mttm) cc_final: 0.6997 (mtpp) REVERT: N 14 GLU cc_start: 0.6042 (OUTLIER) cc_final: 0.5804 (mm-30) REVERT: N 31 VAL cc_start: 0.4585 (OUTLIER) cc_final: 0.4191 (m) REVERT: N 95 THR cc_start: 0.4539 (OUTLIER) cc_final: 0.4307 (p) REVERT: N 188 VAL cc_start: 0.5364 (t) cc_final: 0.4994 (p) REVERT: N 194 MET cc_start: 0.4387 (ttm) cc_final: 0.3525 (tpp) REVERT: N 198 ASP cc_start: 0.4245 (t0) cc_final: 0.4016 (t70) REVERT: N 202 ARG cc_start: 0.5109 (mmt90) cc_final: 0.4266 (mmm-85) REVERT: N 212 LYS cc_start: 0.4698 (ttmm) cc_final: 0.3463 (tttt) REVERT: N 213 GLU cc_start: 0.3105 (tp30) cc_final: 0.2808 (pp20) REVERT: N 244 ASP cc_start: 0.7221 (t0) cc_final: 0.6844 (m-30) REVERT: N 255 LYS cc_start: 0.8034 (OUTLIER) cc_final: 0.7604 (ttpp) REVERT: N 303 GLU cc_start: 0.6433 (mm-30) cc_final: 0.6138 (tp30) REVERT: N 321 LEU cc_start: 0.7281 (mt) cc_final: 0.7020 (mm) REVERT: T 28 ILE cc_start: 0.6947 (mt) cc_final: 0.6621 (mt) REVERT: T 137 VAL cc_start: 0.6326 (t) cc_final: 0.5836 (p) REVERT: T 152 LEU cc_start: 0.6290 (mt) cc_final: 0.5539 (tt) REVERT: T 162 GLU cc_start: 0.5899 (tt0) cc_final: 0.5468 (tp30) REVERT: T 185 LEU cc_start: 0.5312 (OUTLIER) cc_final: 0.5070 (mp) REVERT: T 202 ARG cc_start: 0.5850 (mtt-85) cc_final: 0.4987 (mtm110) REVERT: l 39 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7621 (tp30) REVERT: l 57 LYS cc_start: 0.8585 (OUTLIER) cc_final: 0.8140 (tmtt) REVERT: l 128 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7532 (tm-30) REVERT: Q 35 GLU cc_start: 0.8478 (OUTLIER) cc_final: 0.7836 (mp0) REVERT: Z 120 GLU cc_start: 0.8815 (tt0) cc_final: 0.8608 (tt0) REVERT: Z 139 LEU cc_start: 0.7330 (OUTLIER) cc_final: 0.6877 (mt) REVERT: o 16 LYS cc_start: 0.8515 (OUTLIER) cc_final: 0.8154 (tttp) REVERT: o 31 GLN cc_start: 0.7615 (mm-40) cc_final: 0.7339 (mm-40) REVERT: o 104 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.6672 (mp0) REVERT: I 30 MET cc_start: 0.7025 (ttp) cc_final: 0.6709 (ttp) REVERT: I 75 LEU cc_start: 0.6731 (tp) cc_final: 0.6332 (mp) REVERT: I 149 GLU cc_start: 0.5421 (mm-30) cc_final: 0.4968 (mp0) REVERT: I 194 MET cc_start: 0.5783 (ttt) cc_final: 0.5437 (ttm) REVERT: I 353 GLU cc_start: 0.7438 (OUTLIER) cc_final: 0.6935 (mt-10) REVERT: F 30 MET cc_start: 0.4861 (OUTLIER) cc_final: 0.4602 (tmm) REVERT: F 31 VAL cc_start: 0.5217 (OUTLIER) cc_final: 0.4727 (m) REVERT: F 112 THR cc_start: 0.4950 (OUTLIER) cc_final: 0.4668 (m) REVERT: F 125 ASP cc_start: 0.6321 (t70) cc_final: 0.5849 (t0) REVERT: F 219 ILE cc_start: 0.6594 (OUTLIER) cc_final: 0.6284 (mt) REVERT: F 235 GLU cc_start: 0.5864 (tt0) cc_final: 0.5639 (tt0) REVERT: F 248 ILE cc_start: 0.7784 (OUTLIER) cc_final: 0.7532 (mp) REVERT: F 254 ARG cc_start: 0.7968 (ttt-90) cc_final: 0.7455 (ttt-90) REVERT: F 255 LYS cc_start: 0.8223 (OUTLIER) cc_final: 0.7918 (ttpt) REVERT: F 302 PHE cc_start: 0.7188 (t80) cc_final: 0.6826 (t80) REVERT: H 44 HIS cc_start: 0.4952 (m170) cc_final: 0.4722 (m90) REVERT: H 66 MET cc_start: 0.3093 (tpt) cc_final: 0.2782 (ttt) REVERT: H 81 GLU cc_start: 0.3656 (OUTLIER) cc_final: 0.3302 (pp20) REVERT: H 87 GLN cc_start: 0.6307 (mm110) cc_final: 0.5842 (mt0) REVERT: H 212 LYS cc_start: 0.7076 (OUTLIER) cc_final: 0.6658 (mttt) REVERT: H 310 LYS cc_start: 0.6956 (mmtp) cc_final: 0.6675 (mmtt) REVERT: K 31 GLN cc_start: 0.8121 (tt0) cc_final: 0.7804 (mt0) REVERT: K 33 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8303 (ttmp) REVERT: G 24 VAL cc_start: 0.8713 (OUTLIER) cc_final: 0.7833 (t) REVERT: G 35 GLU cc_start: 0.8187 (OUTLIER) cc_final: 0.7444 (mm-30) REVERT: J 139 LEU cc_start: 0.6988 (OUTLIER) cc_final: 0.6603 (mt) REVERT: L 131 GLU cc_start: 0.5132 (mm-30) cc_final: 0.4563 (mt-10) REVERT: X 15 LEU cc_start: 0.6753 (tp) cc_final: 0.6193 (mm) REVERT: X 65 LEU cc_start: 0.7098 (OUTLIER) cc_final: 0.6811 (mm) REVERT: X 75 LEU cc_start: 0.6761 (tp) cc_final: 0.6496 (mp) REVERT: X 141 GLU cc_start: 0.6754 (OUTLIER) cc_final: 0.6224 (mp0) REVERT: X 146 PHE cc_start: 0.7088 (t80) cc_final: 0.6736 (t80) REVERT: X 200 GLU cc_start: 0.5929 (OUTLIER) cc_final: 0.5602 (tm-30) REVERT: X 202 ARG cc_start: 0.5529 (mtp85) cc_final: 0.5085 (mtp85) REVERT: X 204 ASN cc_start: 0.6942 (m-40) cc_final: 0.6522 (m110) REVERT: X 316 LEU cc_start: 0.6403 (OUTLIER) cc_final: 0.6177 (mt) REVERT: X 322 GLN cc_start: 0.7854 (tt0) cc_final: 0.7638 (tt0) REVERT: X 338 LYS cc_start: 0.8214 (tttt) cc_final: 0.7815 (tttp) REVERT: X 346 GLU cc_start: 0.7501 (mt-10) cc_final: 0.7197 (mt-10) REVERT: O 3 ILE cc_start: 0.5369 (OUTLIER) cc_final: 0.4568 (tp) REVERT: O 31 VAL cc_start: 0.4891 (OUTLIER) cc_final: 0.4265 (m) REVERT: O 79 VAL cc_start: 0.2976 (t) cc_final: 0.2696 (m) REVERT: O 200 GLU cc_start: 0.5571 (tp30) cc_final: 0.4805 (tm-30) REVERT: O 213 GLU cc_start: 0.3391 (OUTLIER) cc_final: 0.2786 (tm-30) REVERT: O 228 GLU cc_start: 0.6423 (tp30) cc_final: 0.6023 (tt0) REVERT: O 293 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.6427 (mp0) REVERT: O 303 GLU cc_start: 0.7096 (OUTLIER) cc_final: 0.6824 (mm-30) REVERT: O 342 LEU cc_start: 0.7265 (mt) cc_final: 0.6882 (mp) REVERT: U 30 MET cc_start: 0.4314 (tpt) cc_final: 0.3505 (tpt) REVERT: U 100 TYR cc_start: 0.6642 (m-80) cc_final: 0.6014 (m-80) REVERT: U 162 GLU cc_start: 0.5502 (mt-10) cc_final: 0.5162 (mm-30) REVERT: U 190 ASP cc_start: 0.7578 (t70) cc_final: 0.7287 (t0) REVERT: U 212 LYS cc_start: 0.6636 (OUTLIER) cc_final: 0.6423 (mttt) REVERT: U 244 ASP cc_start: 0.7360 (OUTLIER) cc_final: 0.6821 (m-30) REVERT: U 254 ARG cc_start: 0.7664 (tpp-160) cc_final: 0.7330 (tpp-160) REVERT: U 303 GLU cc_start: 0.6780 (mm-30) cc_final: 0.6372 (mp0) REVERT: U 340 LYS cc_start: 0.8283 (tptt) cc_final: 0.7999 (mtpt) REVERT: m 20 ASP cc_start: 0.8240 (t70) cc_final: 0.7864 (t0) REVERT: m 31 GLN cc_start: 0.8352 (mt0) cc_final: 0.7980 (mt0) REVERT: m 57 LYS cc_start: 0.8786 (OUTLIER) cc_final: 0.8124 (mmtt) REVERT: m 128 GLU cc_start: 0.7826 (tt0) cc_final: 0.7511 (tm-30) REVERT: R 20 ASP cc_start: 0.8036 (t0) cc_final: 0.7715 (t0) REVERT: R 35 GLU cc_start: 0.8291 (OUTLIER) cc_final: 0.7683 (mm-30) REVERT: R 57 LYS cc_start: 0.8446 (OUTLIER) cc_final: 0.7978 (tmtm) REVERT: c 7 ARG cc_start: 0.5710 (ttm170) cc_final: 0.5129 (tpm170) REVERT: c 118 ASP cc_start: 0.7889 (t0) cc_final: 0.7658 (t0) REVERT: c 128 GLU cc_start: 0.8105 (pt0) cc_final: 0.7768 (mt-10) REVERT: p 13 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7517 (mm-30) REVERT: p 136 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7701 (pt0) REVERT: g 13 LYS cc_start: 0.6874 (ttpt) cc_final: 0.6624 (ttmt) REVERT: g 15 LEU cc_start: 0.7071 (tp) cc_final: 0.6769 (tm) REVERT: g 87 GLN cc_start: 0.5717 (mm-40) cc_final: 0.5237 (mp10) REVERT: g 166 ARG cc_start: 0.6144 (tpt90) cc_final: 0.5921 (tpt90) REVERT: g 200 GLU cc_start: 0.6328 (tt0) cc_final: 0.5976 (tm-30) REVERT: g 204 ASN cc_start: 0.6805 (m-40) cc_final: 0.6141 (m110) REVERT: g 244 ASP cc_start: 0.7759 (t0) cc_final: 0.7553 (t70) REVERT: g 291 LEU cc_start: 0.8008 (mp) cc_final: 0.7679 (mp) REVERT: g 310 LYS cc_start: 0.7307 (mttm) cc_final: 0.7015 (mtpp) REVERT: d 31 VAL cc_start: 0.4456 (OUTLIER) cc_final: 0.4097 (m) REVERT: d 95 THR cc_start: 0.4537 (OUTLIER) cc_final: 0.4313 (p) REVERT: d 194 MET cc_start: 0.4418 (ttm) cc_final: 0.3573 (tpp) REVERT: d 198 ASP cc_start: 0.4253 (t0) cc_final: 0.4034 (t70) REVERT: d 202 ARG cc_start: 0.5061 (mmt90) cc_final: 0.4208 (mmm-85) REVERT: d 212 LYS cc_start: 0.4693 (ttmm) cc_final: 0.3461 (tttt) REVERT: d 213 GLU cc_start: 0.3128 (tp30) cc_final: 0.2791 (pp20) REVERT: d 244 ASP cc_start: 0.7269 (t0) cc_final: 0.6872 (m-30) REVERT: d 255 LYS cc_start: 0.8012 (OUTLIER) cc_final: 0.7600 (ttpp) REVERT: d 303 GLU cc_start: 0.6445 (mm-30) cc_final: 0.6144 (tp30) REVERT: d 321 LEU cc_start: 0.7285 (mt) cc_final: 0.7033 (mm) REVERT: f 28 ILE cc_start: 0.7010 (mt) cc_final: 0.6661 (mt) REVERT: f 66 MET cc_start: 0.3086 (tpt) cc_final: 0.2556 (tpp) REVERT: f 137 VAL cc_start: 0.6332 (t) cc_final: 0.5840 (p) REVERT: f 152 LEU cc_start: 0.6275 (mt) cc_final: 0.5525 (tt) REVERT: f 162 GLU cc_start: 0.5876 (tt0) cc_final: 0.5507 (tp30) REVERT: f 185 LEU cc_start: 0.5315 (OUTLIER) cc_final: 0.5073 (mp) REVERT: f 202 ARG cc_start: 0.5898 (mtt-85) cc_final: 0.5053 (mtm110) REVERT: f 244 ASP cc_start: 0.7068 (t70) cc_final: 0.6761 (t70) REVERT: i 33 LYS cc_start: 0.8683 (OUTLIER) cc_final: 0.8193 (tttt) REVERT: i 39 GLU cc_start: 0.8027 (mt-10) cc_final: 0.7654 (tp30) REVERT: i 57 LYS cc_start: 0.8564 (OUTLIER) cc_final: 0.8104 (tmtt) REVERT: e 35 GLU cc_start: 0.8439 (OUTLIER) cc_final: 0.7726 (mp0) REVERT: e 120 GLU cc_start: 0.8786 (OUTLIER) cc_final: 0.7817 (tm-30) REVERT: h 120 GLU cc_start: 0.8825 (tt0) cc_final: 0.8625 (tt0) REVERT: h 139 LEU cc_start: 0.7339 (OUTLIER) cc_final: 0.6883 (mt) REVERT: j 16 LYS cc_start: 0.8513 (OUTLIER) cc_final: 0.8152 (tttp) REVERT: j 31 GLN cc_start: 0.7624 (mm-40) cc_final: 0.7348 (mm-40) REVERT: j 104 GLU cc_start: 0.7919 (OUTLIER) cc_final: 0.6681 (mp0) outliers start: 579 outliers final: 308 residues processed: 1340 average time/residue: 1.4013 time to fit residues: 2535.3592 Evaluate side-chains 1152 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 762 time to evaluate : 6.767 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 40 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 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 255 LYS Chi-restraints excluded: chain A residue 293 GLU 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 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 212 LYS 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 317 SER 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 57 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 24 VAL Chi-restraints excluded: chain B residue 35 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 28 ILE Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 65 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 200 GLU Chi-restraints excluded: chain V residue 211 ILE 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 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 303 GLU 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 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 212 LYS 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 317 SER 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 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 136 GLU 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 140 HIS Chi-restraints excluded: chain W residue 148 THR 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 319 MET Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 14 GLU 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 95 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 306 LYS Chi-restraints excluded: chain N residue 311 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 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 33 LYS Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Z residue 7 ARG 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 30 MET 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 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 255 LYS 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 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 212 LYS 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 317 SER 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 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 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 65 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 200 GLU Chi-restraints excluded: chain X residue 211 ILE 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 303 GLU 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 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 212 LYS 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 317 SER 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 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 136 GLU 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 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 95 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 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 306 LYS 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 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 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 7 ARG 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 862 optimal weight: 10.0000 chunk 656 optimal weight: 10.0000 chunk 453 optimal weight: 10.0000 chunk 96 optimal weight: 0.8980 chunk 416 optimal weight: 7.9990 chunk 586 optimal weight: 8.9990 chunk 876 optimal weight: 7.9990 chunk 927 optimal weight: 20.0000 chunk 457 optimal weight: 9.9990 chunk 830 optimal weight: 10.0000 chunk 250 optimal weight: 10.0000 overall best weight: 7.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 140 HIS A 204 ASN b 84 ASN V 178 GLN I 140 HIS L 84 ASN X 178 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7768 moved from start: 0.2436 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.076 77358 Z= 0.360 Angle : 0.734 10.281 104184 Z= 0.398 Chirality : 0.050 0.205 12330 Planarity : 0.005 0.097 13044 Dihedral : 7.016 59.518 10437 Min Nonbonded Distance : 2.380 Molprobity Statistics. All-atom Clashscore : 6.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 7.59 % Allowed : 21.41 % Favored : 71.00 % 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: -1.02 (0.08), residues: 9636 helix: 0.72 (0.10), residues: 2706 sheet: -0.24 (0.11), residues: 1902 loop : -1.68 (0.08), residues: 5028 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 0.019 0.002 PHE W 146 TYR 0.021 0.002 TYR I 60 ARG 0.008 0.001 ARG F 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 1452 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 645 poor density : 807 time to evaluate : 6.996 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 30 MET cc_start: 0.7052 (ttp) cc_final: 0.6744 (ttp) REVERT: D 43 ILE cc_start: 0.5575 (mt) cc_final: 0.5195 (mp) REVERT: D 75 LEU cc_start: 0.6726 (tp) cc_final: 0.6291 (mp) REVERT: D 103 MET cc_start: 0.6426 (ttt) cc_final: 0.6212 (ttp) REVERT: D 141 GLU cc_start: 0.6945 (OUTLIER) cc_final: 0.6480 (mp0) REVERT: D 149 GLU cc_start: 0.5645 (mm-30) cc_final: 0.5192 (mp0) REVERT: D 194 MET cc_start: 0.5572 (ttt) cc_final: 0.5246 (ttm) REVERT: D 353 GLU cc_start: 0.7545 (OUTLIER) cc_final: 0.7083 (mp0) REVERT: A 30 MET cc_start: 0.4801 (OUTLIER) cc_final: 0.3439 (mmm) REVERT: A 125 ASP cc_start: 0.6303 (t70) cc_final: 0.5942 (t0) REVERT: A 248 ILE cc_start: 0.7921 (OUTLIER) cc_final: 0.7672 (mp) REVERT: A 254 ARG cc_start: 0.8002 (ttt-90) cc_final: 0.7488 (ttt-90) REVERT: A 255 LYS cc_start: 0.8247 (OUTLIER) cc_final: 0.7951 (ttpt) REVERT: A 293 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7771 (mm-30) REVERT: A 303 GLU cc_start: 0.7218 (OUTLIER) cc_final: 0.6837 (tp30) REVERT: A 326 GLU cc_start: 0.7733 (OUTLIER) cc_final: 0.6351 (mp0) REVERT: C 44 HIS cc_start: 0.5349 (m170) cc_final: 0.5126 (m90) REVERT: C 85 ASP cc_start: 0.3886 (OUTLIER) cc_final: 0.3378 (t70) REVERT: C 87 GLN cc_start: 0.6405 (mm110) cc_final: 0.6190 (mt0) REVERT: C 152 LEU cc_start: 0.6075 (mt) cc_final: 0.5850 (mt) REVERT: C 166 ARG cc_start: 0.5165 (OUTLIER) cc_final: 0.3840 (tmt170) REVERT: C 212 LYS cc_start: 0.7048 (OUTLIER) cc_final: 0.6578 (mttt) REVERT: a 31 GLN cc_start: 0.8340 (tt0) cc_final: 0.8053 (mt0) REVERT: a 33 LYS cc_start: 0.8735 (OUTLIER) cc_final: 0.8366 (ttmp) REVERT: a 57 LYS cc_start: 0.8641 (OUTLIER) cc_final: 0.8426 (tptm) REVERT: B 24 VAL cc_start: 0.8739 (OUTLIER) cc_final: 0.7857 (t) REVERT: B 35 GLU cc_start: 0.8267 (OUTLIER) cc_final: 0.7484 (mm-30) REVERT: B 120 GLU cc_start: 0.8776 (OUTLIER) cc_final: 0.7803 (tm-30) REVERT: E 7 ARG cc_start: 0.6149 (ttt90) cc_final: 0.5424 (tpm170) REVERT: E 139 LEU cc_start: 0.7294 (OUTLIER) cc_final: 0.6889 (mt) REVERT: b 131 GLU cc_start: 0.5073 (mm-30) cc_final: 0.4629 (mt-10) REVERT: V 15 LEU cc_start: 0.6865 (tp) cc_final: 0.6286 (mm) REVERT: V 65 LEU cc_start: 0.7268 (OUTLIER) cc_final: 0.6975 (mm) REVERT: V 75 LEU cc_start: 0.6910 (tp) cc_final: 0.6552 (mp) REVERT: V 141 GLU cc_start: 0.6853 (OUTLIER) cc_final: 0.6407 (mp0) REVERT: V 146 PHE cc_start: 0.7114 (t80) cc_final: 0.6789 (t80) REVERT: V 166 ARG cc_start: 0.5856 (tpt90) cc_final: 0.5600 (tpt90) REVERT: V 200 GLU cc_start: 0.5910 (OUTLIER) cc_final: 0.5465 (tm-30) REVERT: V 202 ARG cc_start: 0.5439 (mtp85) cc_final: 0.4909 (mtp85) REVERT: V 204 ASN cc_start: 0.6873 (m-40) cc_final: 0.6469 (m110) REVERT: V 316 LEU cc_start: 0.6344 (OUTLIER) cc_final: 0.6104 (mt) REVERT: V 338 LYS cc_start: 0.8215 (tttt) cc_final: 0.7800 (tttp) REVERT: V 346 GLU cc_start: 0.7500 (mt-10) cc_final: 0.7230 (mt-10) REVERT: M 31 VAL cc_start: 0.4886 (OUTLIER) cc_final: 0.4319 (m) REVERT: M 79 VAL cc_start: 0.3271 (t) cc_final: 0.2913 (m) REVERT: M 92 PHE cc_start: 0.5578 (t80) cc_final: 0.5313 (t80) REVERT: M 146 PHE cc_start: 0.5583 (t80) cc_final: 0.5346 (OUTLIER) REVERT: M 200 GLU cc_start: 0.5832 (tp30) cc_final: 0.4985 (tm-30) REVERT: M 213 GLU cc_start: 0.3343 (OUTLIER) cc_final: 0.2799 (tm-30) REVERT: M 217 ILE cc_start: 0.5967 (OUTLIER) cc_final: 0.5683 (mm) REVERT: M 228 GLU cc_start: 0.6200 (tp30) cc_final: 0.5828 (tt0) REVERT: M 293 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.6927 (mp0) REVERT: M 303 GLU cc_start: 0.7161 (OUTLIER) cc_final: 0.6882 (mm-30) REVERT: M 326 GLU cc_start: 0.7681 (OUTLIER) cc_final: 0.6095 (mp0) REVERT: S 162 GLU cc_start: 0.5429 (mt-10) cc_final: 0.5116 (mm-30) REVERT: S 166 ARG cc_start: 0.5355 (OUTLIER) cc_final: 0.2373 (tmt170) REVERT: S 174 THR cc_start: 0.7419 (OUTLIER) cc_final: 0.7142 (t) REVERT: S 212 LYS cc_start: 0.6691 (OUTLIER) cc_final: 0.6420 (mttt) REVERT: S 244 ASP cc_start: 0.7365 (OUTLIER) cc_final: 0.6837 (m-30) REVERT: S 254 ARG cc_start: 0.7729 (tpp-160) cc_final: 0.6894 (ttp80) REVERT: S 303 GLU cc_start: 0.6793 (mm-30) cc_final: 0.6394 (mp0) REVERT: S 340 LYS cc_start: 0.8230 (tptt) cc_final: 0.7937 (mtpt) REVERT: k 20 ASP cc_start: 0.8259 (t70) cc_final: 0.7867 (t0) REVERT: k 31 GLN cc_start: 0.8318 (mt0) cc_final: 0.7965 (mt0) REVERT: k 57 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8131 (mmtt) REVERT: k 128 GLU cc_start: 0.7807 (tt0) cc_final: 0.7521 (tm-30) REVERT: P 20 ASP cc_start: 0.8027 (t0) cc_final: 0.7720 (t0) REVERT: P 33 LYS cc_start: 0.8403 (OUTLIER) cc_final: 0.8122 (tttm) REVERT: P 35 GLU cc_start: 0.8382 (OUTLIER) cc_final: 0.7626 (mm-30) REVERT: P 57 LYS cc_start: 0.8458 (OUTLIER) cc_final: 0.8004 (tmtm) REVERT: Y 7 ARG cc_start: 0.5721 (ttm170) cc_final: 0.5249 (tpm170) REVERT: Y 128 GLU cc_start: 0.8214 (pt0) cc_final: 0.7804 (mt-10) REVERT: n 13 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7408 (mm-30) REVERT: n 96 ARG cc_start: 0.8019 (OUTLIER) cc_final: 0.7596 (ttt180) REVERT: W 13 LYS cc_start: 0.7039 (ttpt) cc_final: 0.6835 (ttmt) REVERT: W 15 LEU cc_start: 0.6906 (tp) cc_final: 0.6616 (tm) REVERT: W 75 LEU cc_start: 0.6428 (OUTLIER) cc_final: 0.6040 (mp) REVERT: W 87 GLN cc_start: 0.5969 (mm-40) cc_final: 0.5391 (mp10) REVERT: W 193 LYS cc_start: 0.5861 (OUTLIER) cc_final: 0.5371 (ptmm) REVERT: W 200 GLU cc_start: 0.6284 (tt0) cc_final: 0.5953 (tm-30) REVERT: W 204 ASN cc_start: 0.6842 (m-40) cc_final: 0.6272 (m110) REVERT: W 244 ASP cc_start: 0.7752 (t0) cc_final: 0.7527 (t70) REVERT: W 310 LYS cc_start: 0.7368 (mttm) cc_final: 0.7031 (mtpp) REVERT: N 14 GLU cc_start: 0.6105 (OUTLIER) cc_final: 0.5846 (mm-30) REVERT: N 49 ILE cc_start: 0.4060 (OUTLIER) cc_final: 0.3845 (mp) REVERT: N 95 THR cc_start: 0.4418 (OUTLIER) cc_final: 0.4209 (p) REVERT: N 188 VAL cc_start: 0.5343 (t) cc_final: 0.5001 (p) REVERT: N 191 ILE cc_start: 0.5361 (OUTLIER) cc_final: 0.5086 (mm) REVERT: N 194 MET cc_start: 0.4663 (ttm) cc_final: 0.3830 (tpp) REVERT: N 198 ASP cc_start: 0.4644 (t0) cc_final: 0.4440 (t70) REVERT: N 244 ASP cc_start: 0.7332 (t0) cc_final: 0.6900 (m-30) REVERT: N 255 LYS cc_start: 0.8044 (OUTLIER) cc_final: 0.7608 (ttpp) REVERT: N 303 GLU cc_start: 0.6465 (mm-30) cc_final: 0.6188 (tp30) REVERT: N 321 LEU cc_start: 0.7310 (mt) cc_final: 0.7040 (mm) REVERT: N 326 GLU cc_start: 0.7604 (OUTLIER) cc_final: 0.6317 (mp0) REVERT: T 28 ILE cc_start: 0.7039 (mt) cc_final: 0.6720 (mt) REVERT: T 162 GLU cc_start: 0.5820 (tt0) cc_final: 0.5410 (tp30) REVERT: T 185 LEU cc_start: 0.5363 (OUTLIER) cc_final: 0.5079 (mp) REVERT: T 202 ARG cc_start: 0.5966 (mtt-85) cc_final: 0.5053 (mtm110) REVERT: T 228 GLU cc_start: 0.6247 (OUTLIER) cc_final: 0.6040 (tp30) REVERT: l 57 LYS cc_start: 0.8699 (OUTLIER) cc_final: 0.8248 (tmtt) REVERT: Q 33 LYS cc_start: 0.8519 (OUTLIER) cc_final: 0.8093 (mtpm) REVERT: Q 35 GLU cc_start: 0.8470 (OUTLIER) cc_final: 0.8049 (mm-30) REVERT: Q 57 LYS cc_start: 0.8322 (OUTLIER) cc_final: 0.7506 (mtpt) REVERT: Z 139 LEU cc_start: 0.7335 (OUTLIER) cc_final: 0.6902 (mt) REVERT: o 16 LYS cc_start: 0.8560 (OUTLIER) cc_final: 0.8331 (tttp) REVERT: o 31 GLN cc_start: 0.7554 (mm-40) cc_final: 0.7282 (mm-40) REVERT: I 30 MET cc_start: 0.7063 (ttp) cc_final: 0.6715 (ttp) REVERT: I 43 ILE cc_start: 0.5556 (mt) cc_final: 0.5182 (mp) REVERT: I 75 LEU cc_start: 0.6722 (tp) cc_final: 0.6298 (mp) REVERT: I 141 GLU cc_start: 0.6945 (OUTLIER) cc_final: 0.6478 (mp0) REVERT: I 149 GLU cc_start: 0.5638 (mm-30) cc_final: 0.5186 (mp0) REVERT: I 194 MET cc_start: 0.5713 (ttt) cc_final: 0.5460 (ttm) REVERT: I 353 GLU cc_start: 0.7454 (OUTLIER) cc_final: 0.7006 (mt-10) REVERT: F 30 MET cc_start: 0.4862 (OUTLIER) cc_final: 0.4603 (tmm) REVERT: F 125 ASP cc_start: 0.6255 (t70) cc_final: 0.5906 (t0) REVERT: F 204 ASN cc_start: 0.6442 (m-40) cc_final: 0.6173 (m110) REVERT: F 235 GLU cc_start: 0.5783 (tt0) cc_final: 0.5546 (tt0) REVERT: F 248 ILE cc_start: 0.7932 (OUTLIER) cc_final: 0.7684 (mp) REVERT: F 254 ARG cc_start: 0.7998 (ttt-90) cc_final: 0.7491 (ttt-90) REVERT: F 255 LYS cc_start: 0.8242 (OUTLIER) cc_final: 0.7941 (ttpt) REVERT: F 303 GLU cc_start: 0.7077 (OUTLIER) cc_final: 0.6696 (tp30) REVERT: F 326 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.6385 (mp0) REVERT: H 44 HIS cc_start: 0.5440 (m170) cc_final: 0.5217 (m90) REVERT: H 85 ASP cc_start: 0.3889 (OUTLIER) cc_final: 0.3356 (t70) REVERT: H 87 GLN cc_start: 0.6426 (mm110) cc_final: 0.6200 (mt0) REVERT: H 108 GLU cc_start: 0.4945 (OUTLIER) cc_final: 0.4452 (tm-30) REVERT: H 212 LYS cc_start: 0.7059 (OUTLIER) cc_final: 0.6590 (mttt) REVERT: H 346 GLU cc_start: 0.8281 (OUTLIER) cc_final: 0.6838 (mm-30) REVERT: K 31 GLN cc_start: 0.8256 (tt0) cc_final: 0.7935 (mt0) REVERT: K 33 LYS cc_start: 0.8735 (OUTLIER) cc_final: 0.8340 (ttmp) REVERT: G 24 VAL cc_start: 0.8740 (OUTLIER) cc_final: 0.7865 (t) REVERT: G 35 GLU cc_start: 0.8244 (OUTLIER) cc_final: 0.7452 (mm-30) REVERT: G 120 GLU cc_start: 0.8787 (OUTLIER) cc_final: 0.7828 (tm-30) REVERT: J 7 ARG cc_start: 0.6149 (ttt90) cc_final: 0.5426 (tpm170) REVERT: J 139 LEU cc_start: 0.7300 (OUTLIER) cc_final: 0.6868 (mt) REVERT: L 131 GLU cc_start: 0.5075 (mm-30) cc_final: 0.4630 (mt-10) REVERT: X 15 LEU cc_start: 0.6881 (tp) cc_final: 0.6285 (mm) REVERT: X 65 LEU cc_start: 0.7301 (OUTLIER) cc_final: 0.7012 (mm) REVERT: X 75 LEU cc_start: 0.6899 (tp) cc_final: 0.6635 (mp) REVERT: X 141 GLU cc_start: 0.6859 (OUTLIER) cc_final: 0.6415 (mp0) REVERT: X 146 PHE cc_start: 0.7102 (t80) cc_final: 0.6745 (t80) REVERT: X 200 GLU cc_start: 0.5919 (OUTLIER) cc_final: 0.5474 (tm-30) REVERT: X 202 ARG cc_start: 0.5714 (mtp85) cc_final: 0.5165 (mtp85) REVERT: X 204 ASN cc_start: 0.6873 (m-40) cc_final: 0.6470 (m110) REVERT: X 316 LEU cc_start: 0.6325 (OUTLIER) cc_final: 0.6086 (mt) REVERT: X 338 LYS cc_start: 0.8229 (tttt) cc_final: 0.7825 (tttp) REVERT: X 346 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7231 (mt-10) REVERT: O 31 VAL cc_start: 0.4868 (OUTLIER) cc_final: 0.4299 (m) REVERT: O 65 LEU cc_start: 0.5014 (tt) cc_final: 0.4261 (mt) REVERT: O 79 VAL cc_start: 0.3270 (t) cc_final: 0.2916 (m) REVERT: O 92 PHE cc_start: 0.5480 (t80) cc_final: 0.5182 (t80) REVERT: O 146 PHE cc_start: 0.5538 (t80) cc_final: 0.5316 (OUTLIER) REVERT: O 200 GLU cc_start: 0.5933 (tp30) cc_final: 0.5095 (tm-30) REVERT: O 213 GLU cc_start: 0.3270 (OUTLIER) cc_final: 0.2727 (tm-30) REVERT: O 217 ILE cc_start: 0.5958 (OUTLIER) cc_final: 0.5677 (mm) REVERT: O 228 GLU cc_start: 0.6192 (tp30) cc_final: 0.5823 (tt0) REVERT: O 293 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.6923 (mp0) REVERT: O 303 GLU cc_start: 0.7159 (OUTLIER) cc_final: 0.6880 (mm-30) REVERT: O 326 GLU cc_start: 0.7680 (OUTLIER) cc_final: 0.6093 (mp0) REVERT: U 30 MET cc_start: 0.4359 (tpt) cc_final: 0.3556 (tpt) REVERT: U 146 PHE cc_start: 0.6723 (t80) cc_final: 0.6519 (t80) REVERT: U 162 GLU cc_start: 0.5472 (mt-10) cc_final: 0.5168 (mm-30) REVERT: U 166 ARG cc_start: 0.5352 (OUTLIER) cc_final: 0.2392 (tmt170) REVERT: U 174 THR cc_start: 0.7421 (OUTLIER) cc_final: 0.7137 (t) REVERT: U 212 LYS cc_start: 0.6694 (OUTLIER) cc_final: 0.6431 (mttt) REVERT: U 244 ASP cc_start: 0.7348 (OUTLIER) cc_final: 0.6816 (m-30) REVERT: U 254 ARG cc_start: 0.7721 (tpp-160) cc_final: 0.6885 (ttp80) REVERT: U 303 GLU cc_start: 0.6797 (mm-30) cc_final: 0.6399 (mp0) REVERT: U 340 LYS cc_start: 0.8248 (tptt) cc_final: 0.7947 (mtpt) REVERT: m 20 ASP cc_start: 0.8260 (t70) cc_final: 0.7876 (t0) REVERT: m 31 GLN cc_start: 0.8374 (mt0) cc_final: 0.8031 (mt0) REVERT: m 57 LYS cc_start: 0.8811 (OUTLIER) cc_final: 0.8139 (mmtt) REVERT: m 128 GLU cc_start: 0.7811 (tt0) cc_final: 0.7529 (tm-30) REVERT: R 20 ASP cc_start: 0.8033 (t0) cc_final: 0.7730 (t0) REVERT: R 33 LYS cc_start: 0.8400 (OUTLIER) cc_final: 0.8122 (tttm) REVERT: R 35 GLU cc_start: 0.8377 (OUTLIER) cc_final: 0.7625 (mm-30) REVERT: R 57 LYS cc_start: 0.8456 (OUTLIER) cc_final: 0.8010 (tmtm) REVERT: c 7 ARG cc_start: 0.5735 (ttm170) cc_final: 0.5241 (tpm170) REVERT: c 120 GLU cc_start: 0.8697 (tt0) cc_final: 0.8455 (tt0) REVERT: c 128 GLU cc_start: 0.8228 (pt0) cc_final: 0.7815 (mt-10) REVERT: p 13 GLU cc_start: 0.7908 (OUTLIER) cc_final: 0.7404 (mm-30) REVERT: p 96 ARG cc_start: 0.8022 (OUTLIER) cc_final: 0.7612 (ttt180) REVERT: g 13 LYS cc_start: 0.6893 (ttpt) cc_final: 0.6571 (ttmt) REVERT: g 15 LEU cc_start: 0.6944 (tp) cc_final: 0.6668 (tm) REVERT: g 28 ILE cc_start: 0.7842 (OUTLIER) cc_final: 0.7286 (mp) REVERT: g 75 LEU cc_start: 0.6468 (OUTLIER) cc_final: 0.6052 (mp) REVERT: g 87 GLN cc_start: 0.5978 (mm-40) cc_final: 0.5417 (mp10) REVERT: g 166 ARG cc_start: 0.6088 (tpt90) cc_final: 0.5867 (tpt90) REVERT: g 193 LYS cc_start: 0.5827 (OUTLIER) cc_final: 0.5350 (ptmm) REVERT: g 200 GLU cc_start: 0.6456 (tt0) cc_final: 0.6083 (tm-30) REVERT: g 204 ASN cc_start: 0.7030 (m-40) cc_final: 0.6344 (m110) REVERT: g 244 ASP cc_start: 0.7758 (t0) cc_final: 0.7531 (t70) REVERT: g 291 LEU cc_start: 0.8133 (mp) cc_final: 0.7783 (mp) REVERT: g 310 LYS cc_start: 0.7398 (mttm) cc_final: 0.7062 (mtpp) REVERT: d 49 ILE cc_start: 0.3760 (OUTLIER) cc_final: 0.3556 (mp) REVERT: d 191 ILE cc_start: 0.5366 (OUTLIER) cc_final: 0.5090 (mm) REVERT: d 244 ASP cc_start: 0.7342 (t0) cc_final: 0.6903 (m-30) REVERT: d 255 LYS cc_start: 0.8020 (OUTLIER) cc_final: 0.7588 (ttpp) REVERT: d 303 GLU cc_start: 0.6473 (mm-30) cc_final: 0.6196 (tp30) REVERT: d 321 LEU cc_start: 0.7310 (mt) cc_final: 0.7037 (mm) REVERT: d 326 GLU cc_start: 0.7614 (OUTLIER) cc_final: 0.6319 (mp0) REVERT: f 9 ASN cc_start: 0.7569 (p0) cc_final: 0.7296 (t0) REVERT: f 28 ILE cc_start: 0.7113 (mt) cc_final: 0.6781 (mt) REVERT: f 66 MET cc_start: 0.3101 (tpt) cc_final: 0.2486 (tpp) REVERT: f 162 GLU cc_start: 0.5908 (tt0) cc_final: 0.5524 (tp30) REVERT: f 185 LEU cc_start: 0.5380 (OUTLIER) cc_final: 0.5113 (mp) REVERT: f 202 ARG cc_start: 0.5799 (mtt-85) cc_final: 0.4915 (mtm110) REVERT: f 228 GLU cc_start: 0.6246 (OUTLIER) cc_final: 0.6039 (tp30) REVERT: i 57 LYS cc_start: 0.8728 (OUTLIER) cc_final: 0.8241 (tmtt) REVERT: e 35 GLU cc_start: 0.8485 (OUTLIER) cc_final: 0.7788 (mp0) REVERT: e 120 GLU cc_start: 0.8706 (OUTLIER) cc_final: 0.7763 (tm-30) REVERT: h 31 GLN cc_start: 0.8356 (tt0) cc_final: 0.8099 (tm-30) REVERT: h 139 LEU cc_start: 0.7346 (OUTLIER) cc_final: 0.6912 (mt) REVERT: j 16 LYS cc_start: 0.8557 (OUTLIER) cc_final: 0.8326 (tttp) REVERT: j 31 GLN cc_start: 0.7557 (mm-40) cc_final: 0.7286 (mm-40) outliers start: 645 outliers final: 370 residues processed: 1363 average time/residue: 1.4198 time to fit residues: 2624.0847 Evaluate side-chains 1232 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 471 poor density : 761 time to evaluate : 6.844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 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 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 219 ILE Chi-restraints excluded: chain A residue 248 ILE Chi-restraints excluded: chain A residue 255 LYS Chi-restraints excluded: chain A residue 293 GLU 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 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 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 121 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 212 LYS 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 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 33 LYS Chi-restraints excluded: chain a residue 57 LYS Chi-restraints excluded: chain a residue 59 LYS 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 79 ILE Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain B residue 141 ILE 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 92 LYS 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 21 GLU Chi-restraints excluded: chain V residue 28 ILE Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 65 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 200 GLU 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 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 293 GLU Chi-restraints excluded: chain M residue 298 VAL Chi-restraints excluded: chain M residue 303 GLU Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 326 GLU Chi-restraints excluded: chain M residue 331 SER Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain S residue 49 ILE 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 174 THR Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 212 LYS 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 317 SER 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 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 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 75 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 245 THR Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 299 GLU Chi-restraints excluded: chain W residue 320 THR Chi-restraints excluded: chain N residue 14 GLU 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 88 THR Chi-restraints excluded: chain N residue 95 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 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 306 LYS Chi-restraints excluded: chain N residue 311 SER 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 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 174 THR 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 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 7 ARG 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 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 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 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 286 LEU 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 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 209 ILE Chi-restraints excluded: chain F residue 219 ILE Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 255 LYS 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 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 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 108 GLU 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 212 LYS Chi-restraints excluded: chain H residue 230 THR 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 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 33 LYS 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 79 ILE Chi-restraints excluded: chain G residue 120 GLU Chi-restraints excluded: chain G residue 139 LEU Chi-restraints excluded: chain G residue 141 ILE 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 133 VAL Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain X residue 21 GLU Chi-restraints excluded: chain X residue 28 ILE Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 65 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 200 GLU 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 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 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 293 GLU Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 303 GLU Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 326 GLU Chi-restraints excluded: chain O residue 331 SER Chi-restraints excluded: chain O residue 347 ASP Chi-restraints excluded: chain U residue 49 ILE 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 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 212 LYS 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 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 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 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 28 ILE Chi-restraints excluded: chain g residue 40 LEU Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 107 VAL Chi-restraints excluded: chain g residue 112 THR 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 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 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 306 LYS Chi-restraints excluded: chain d residue 311 SER 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 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 29 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 7 ARG 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 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 772 optimal weight: 4.9990 chunk 526 optimal weight: 20.0000 chunk 13 optimal weight: 9.9990 chunk 690 optimal weight: 1.9990 chunk 382 optimal weight: 9.9990 chunk 791 optimal weight: 10.0000 chunk 641 optimal weight: 8.9990 chunk 1 optimal weight: 9.9990 chunk 473 optimal weight: 4.9990 chunk 832 optimal weight: 9.9990 chunk 234 optimal weight: 0.9980 overall best weight: 4.3988 ------------------------------------------------------------------------------- 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 V 322 GLN W 178 GLN Q 8 ASN F 116 ASN L 84 ASN X 178 GLN X 322 GLN e 8 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7749 moved from start: 0.2435 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 : 0.620 9.345 104184 Z= 0.337 Chirality : 0.046 0.169 12330 Planarity : 0.004 0.079 13044 Dihedral : 6.586 59.931 10436 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 5.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 6.97 % Allowed : 22.33 % Favored : 70.70 % 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: -0.84 (0.08), residues: 9636 helix: 1.04 (0.10), residues: 2676 sheet: -0.21 (0.11), residues: 1878 loop : -1.63 (0.08), residues: 5082 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP Q 119 HIS 0.007 0.001 HIS F 250 PHE 0.021 0.002 PHE W 146 TYR 0.025 0.002 TYR g 60 ARG 0.007 0.001 ARG N 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 1404 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 592 poor density : 812 time to evaluate : 6.902 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 30 MET cc_start: 0.7023 (ttp) cc_final: 0.6661 (ttp) REVERT: D 43 ILE cc_start: 0.5426 (mt) cc_final: 0.5106 (mp) REVERT: D 141 GLU cc_start: 0.6861 (OUTLIER) cc_final: 0.6398 (mp0) REVERT: D 149 GLU cc_start: 0.5584 (mm-30) cc_final: 0.5111 (mp0) REVERT: D 194 MET cc_start: 0.5681 (ttt) cc_final: 0.5360 (ttm) REVERT: D 353 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.7019 (mp0) REVERT: A 30 MET cc_start: 0.4899 (OUTLIER) cc_final: 0.3529 (mmm) REVERT: A 125 ASP cc_start: 0.6311 (t70) cc_final: 0.5958 (t0) REVERT: A 219 ILE cc_start: 0.6433 (OUTLIER) cc_final: 0.6201 (pt) REVERT: A 248 ILE cc_start: 0.7778 (OUTLIER) cc_final: 0.7520 (mp) REVERT: A 254 ARG cc_start: 0.7984 (ttt-90) cc_final: 0.7488 (ttt-90) REVERT: A 255 LYS cc_start: 0.8213 (OUTLIER) cc_final: 0.7925 (ttpt) REVERT: A 303 GLU cc_start: 0.7013 (OUTLIER) cc_final: 0.6655 (tp30) REVERT: A 326 GLU cc_start: 0.7680 (OUTLIER) cc_final: 0.6392 (mp0) REVERT: C 44 HIS cc_start: 0.5300 (m170) cc_final: 0.5090 (m90) REVERT: C 68 ASN cc_start: 0.6415 (p0) cc_final: 0.6181 (p0) REVERT: C 87 GLN cc_start: 0.6430 (mm110) cc_final: 0.6053 (mt0) REVERT: C 212 LYS cc_start: 0.7004 (OUTLIER) cc_final: 0.6572 (mttt) REVERT: C 346 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.6811 (mm-30) REVERT: a 31 GLN cc_start: 0.8307 (tt0) cc_final: 0.7996 (mt0) REVERT: a 33 LYS cc_start: 0.8711 (OUTLIER) cc_final: 0.8494 (ttmt) REVERT: a 57 LYS cc_start: 0.8607 (OUTLIER) cc_final: 0.8387 (tptm) REVERT: B 24 VAL cc_start: 0.8669 (OUTLIER) cc_final: 0.7843 (t) REVERT: B 35 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7442 (mm-30) REVERT: B 120 GLU cc_start: 0.8783 (OUTLIER) cc_final: 0.7816 (tm-30) REVERT: E 7 ARG cc_start: 0.6054 (OUTLIER) cc_final: 0.5346 (tpm170) REVERT: E 139 LEU cc_start: 0.6937 (OUTLIER) cc_final: 0.6532 (mt) REVERT: b 131 GLU cc_start: 0.4943 (mm-30) cc_final: 0.4491 (mt-10) REVERT: V 15 LEU cc_start: 0.6873 (tp) cc_final: 0.6301 (mm) REVERT: V 22 ARG cc_start: 0.4290 (OUTLIER) cc_final: 0.3774 (tpt-90) REVERT: V 65 LEU cc_start: 0.7314 (OUTLIER) cc_final: 0.7028 (mm) REVERT: V 141 GLU cc_start: 0.6722 (OUTLIER) cc_final: 0.6241 (mp0) REVERT: V 146 PHE cc_start: 0.7159 (t80) cc_final: 0.6834 (t80) REVERT: V 200 GLU cc_start: 0.5936 (OUTLIER) cc_final: 0.5610 (tm-30) REVERT: V 204 ASN cc_start: 0.7083 (m-40) cc_final: 0.6635 (m110) REVERT: V 316 LEU cc_start: 0.6352 (OUTLIER) cc_final: 0.6127 (mt) REVERT: V 338 LYS cc_start: 0.8201 (tttt) cc_final: 0.7802 (tttp) REVERT: V 346 GLU cc_start: 0.7519 (mt-10) cc_final: 0.7196 (mt-10) REVERT: M 21 GLU cc_start: 0.4908 (tt0) cc_final: 0.4670 (tp30) REVERT: M 31 VAL cc_start: 0.4859 (OUTLIER) cc_final: 0.4294 (m) REVERT: M 79 VAL cc_start: 0.3380 (t) cc_final: 0.3017 (m) REVERT: M 146 PHE cc_start: 0.5583 (t80) cc_final: 0.5308 (t80) REVERT: M 200 GLU cc_start: 0.5834 (tp30) cc_final: 0.4991 (tm-30) REVERT: M 213 GLU cc_start: 0.3299 (OUTLIER) cc_final: 0.2461 (pp20) REVERT: M 228 GLU cc_start: 0.6351 (tp30) cc_final: 0.5993 (tt0) REVERT: M 248 ILE cc_start: 0.7900 (OUTLIER) cc_final: 0.7434 (mm) REVERT: M 293 GLU cc_start: 0.7575 (OUTLIER) cc_final: 0.6454 (mp0) REVERT: M 303 GLU cc_start: 0.7213 (OUTLIER) cc_final: 0.6909 (mm-30) REVERT: S 30 MET cc_start: 0.3846 (tpt) cc_final: 0.3361 (tpt) REVERT: S 65 LEU cc_start: 0.6050 (OUTLIER) cc_final: 0.5635 (mp) REVERT: S 162 GLU cc_start: 0.5387 (mt-10) cc_final: 0.5096 (mm-30) REVERT: S 166 ARG cc_start: 0.5383 (OUTLIER) cc_final: 0.2417 (tmt170) REVERT: S 174 THR cc_start: 0.7338 (OUTLIER) cc_final: 0.7083 (t) REVERT: S 190 ASP cc_start: 0.7399 (t70) cc_final: 0.7133 (t0) REVERT: S 212 LYS cc_start: 0.6660 (OUTLIER) cc_final: 0.6416 (mttt) REVERT: S 244 ASP cc_start: 0.7349 (OUTLIER) cc_final: 0.7007 (t0) REVERT: S 254 ARG cc_start: 0.7777 (tpp-160) cc_final: 0.6942 (ttp80) REVERT: S 303 GLU cc_start: 0.6769 (mm-30) cc_final: 0.6360 (mp0) REVERT: S 340 LYS cc_start: 0.8296 (tptt) cc_final: 0.7974 (mtpt) REVERT: k 20 ASP cc_start: 0.8261 (t70) cc_final: 0.7847 (t0) REVERT: k 31 GLN cc_start: 0.8320 (mt0) cc_final: 0.7983 (mt0) REVERT: k 57 LYS cc_start: 0.8748 (OUTLIER) cc_final: 0.8135 (mmtt) REVERT: k 128 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.7498 (tm-30) REVERT: P 20 ASP cc_start: 0.8030 (t0) cc_final: 0.7718 (t0) REVERT: P 33 LYS cc_start: 0.8423 (OUTLIER) cc_final: 0.8089 (tttm) REVERT: P 35 GLU cc_start: 0.8335 (OUTLIER) cc_final: 0.7538 (mm-30) REVERT: P 57 LYS cc_start: 0.8445 (OUTLIER) cc_final: 0.7986 (tmtm) REVERT: P 135 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7704 (mm-30) REVERT: Y 7 ARG cc_start: 0.5752 (OUTLIER) cc_final: 0.5367 (tpm170) REVERT: Y 118 ASP cc_start: 0.7841 (t0) cc_final: 0.7473 (t0) REVERT: Y 128 GLU cc_start: 0.8115 (pt0) cc_final: 0.7786 (mt-10) REVERT: n 13 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7509 (mm-30) REVERT: n 96 ARG cc_start: 0.7942 (OUTLIER) cc_final: 0.7517 (ttt180) REVERT: W 13 LYS cc_start: 0.6986 (ttpt) cc_final: 0.6779 (ttmt) REVERT: W 75 LEU cc_start: 0.6500 (OUTLIER) cc_final: 0.6091 (mp) REVERT: W 87 GLN cc_start: 0.5856 (mm-40) cc_final: 0.5451 (mp10) REVERT: W 193 LYS cc_start: 0.5694 (OUTLIER) cc_final: 0.5169 (ptmm) REVERT: W 200 GLU cc_start: 0.6321 (tt0) cc_final: 0.5972 (tm-30) REVERT: W 204 ASN cc_start: 0.6763 (m-40) cc_final: 0.6093 (m110) REVERT: W 244 ASP cc_start: 0.7729 (t0) cc_final: 0.7523 (t70) REVERT: W 310 LYS cc_start: 0.7293 (mttm) cc_final: 0.6992 (mtpp) REVERT: N 21 GLU cc_start: 0.3875 (tp30) cc_final: 0.3357 (tp30) REVERT: N 31 VAL cc_start: 0.4516 (OUTLIER) cc_final: 0.4117 (m) REVERT: N 49 ILE cc_start: 0.4305 (OUTLIER) cc_final: 0.4041 (mp) REVERT: N 70 ASN cc_start: 0.2199 (t0) cc_final: 0.1431 (p0) REVERT: N 188 VAL cc_start: 0.5266 (t) cc_final: 0.4873 (p) REVERT: N 194 MET cc_start: 0.4534 (ttm) cc_final: 0.3677 (tpp) REVERT: N 198 ASP cc_start: 0.4392 (t0) cc_final: 0.4138 (t70) REVERT: N 244 ASP cc_start: 0.7188 (t0) cc_final: 0.6837 (m-30) REVERT: N 255 LYS cc_start: 0.8005 (OUTLIER) cc_final: 0.7584 (ttpp) REVERT: N 303 GLU cc_start: 0.6380 (mm-30) cc_final: 0.6101 (tp30) REVERT: N 321 LEU cc_start: 0.7306 (mt) cc_final: 0.7048 (mm) REVERT: T 28 ILE cc_start: 0.7142 (mt) cc_final: 0.6819 (mt) REVERT: T 162 GLU cc_start: 0.5878 (tt0) cc_final: 0.5488 (tp30) REVERT: T 185 LEU cc_start: 0.5315 (OUTLIER) cc_final: 0.5102 (mp) REVERT: T 202 ARG cc_start: 0.5829 (mtt-85) cc_final: 0.4982 (mtm110) REVERT: T 228 GLU cc_start: 0.6175 (OUTLIER) cc_final: 0.5274 (pp20) REVERT: T 319 MET cc_start: 0.5703 (OUTLIER) cc_final: 0.5477 (mtt) REVERT: l 31 GLN cc_start: 0.8430 (tt0) cc_final: 0.7677 (tm-30) REVERT: l 33 LYS cc_start: 0.8667 (OUTLIER) cc_final: 0.8142 (tttt) REVERT: l 57 LYS cc_start: 0.8585 (OUTLIER) cc_final: 0.8150 (tmtt) REVERT: l 128 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7510 (tm-30) REVERT: Q 35 GLU cc_start: 0.8494 (OUTLIER) cc_final: 0.7805 (mp0) REVERT: Z 31 GLN cc_start: 0.8320 (tt0) cc_final: 0.8086 (tm-30) REVERT: Z 139 LEU cc_start: 0.7321 (OUTLIER) cc_final: 0.6846 (mt) REVERT: o 16 LYS cc_start: 0.8499 (OUTLIER) cc_final: 0.8138 (tttp) REVERT: o 31 GLN cc_start: 0.7603 (mm-40) cc_final: 0.7313 (mm-40) REVERT: o 104 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7401 (mt-10) REVERT: I 30 MET cc_start: 0.7019 (ttp) cc_final: 0.6763 (ttp) REVERT: I 43 ILE cc_start: 0.5415 (mt) cc_final: 0.5104 (mp) REVERT: I 141 GLU cc_start: 0.6864 (OUTLIER) cc_final: 0.6395 (mp0) REVERT: I 149 GLU cc_start: 0.5528 (mm-30) cc_final: 0.5064 (mp0) REVERT: I 194 MET cc_start: 0.5850 (ttt) cc_final: 0.5553 (ttm) REVERT: I 202 ARG cc_start: 0.5815 (mtp85) cc_final: 0.5440 (mtp85) REVERT: I 353 GLU cc_start: 0.7479 (OUTLIER) cc_final: 0.6992 (mt-10) REVERT: F 30 MET cc_start: 0.4862 (OUTLIER) cc_final: 0.4654 (tmm) REVERT: F 125 ASP cc_start: 0.6330 (t70) cc_final: 0.5976 (t0) REVERT: F 219 ILE cc_start: 0.6422 (OUTLIER) cc_final: 0.6190 (pt) REVERT: F 248 ILE cc_start: 0.7793 (OUTLIER) cc_final: 0.7534 (mp) REVERT: F 254 ARG cc_start: 0.7978 (ttt-90) cc_final: 0.7480 (ttt-90) REVERT: F 255 LYS cc_start: 0.8208 (OUTLIER) cc_final: 0.7915 (ttpt) REVERT: F 303 GLU cc_start: 0.7025 (OUTLIER) cc_final: 0.6664 (tp30) REVERT: F 326 GLU cc_start: 0.7600 (OUTLIER) cc_final: 0.6305 (mp0) REVERT: H 44 HIS cc_start: 0.5251 (m170) cc_final: 0.5005 (m90) REVERT: H 87 GLN cc_start: 0.6345 (mm110) cc_final: 0.5918 (mt0) REVERT: H 212 LYS cc_start: 0.7010 (OUTLIER) cc_final: 0.6584 (mttt) REVERT: K 31 GLN cc_start: 0.8203 (tt0) cc_final: 0.7857 (mt0) REVERT: K 33 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8494 (ttmt) REVERT: G 16 GLU cc_start: 0.8979 (mt-10) cc_final: 0.8755 (mt-10) REVERT: G 24 VAL cc_start: 0.8664 (OUTLIER) cc_final: 0.7833 (t) REVERT: G 35 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7455 (mm-30) REVERT: G 120 GLU cc_start: 0.8779 (OUTLIER) cc_final: 0.7797 (tm-30) REVERT: J 7 ARG cc_start: 0.6055 (OUTLIER) cc_final: 0.5352 (tpm170) REVERT: J 139 LEU cc_start: 0.6950 (OUTLIER) cc_final: 0.6544 (mt) REVERT: L 131 GLU cc_start: 0.4943 (mm-30) cc_final: 0.4488 (mt-10) REVERT: X 15 LEU cc_start: 0.6768 (tp) cc_final: 0.6217 (mm) REVERT: X 22 ARG cc_start: 0.4292 (OUTLIER) cc_final: 0.3783 (tpt-90) REVERT: X 65 LEU cc_start: 0.7358 (OUTLIER) cc_final: 0.7082 (mm) REVERT: X 141 GLU cc_start: 0.6720 (OUTLIER) cc_final: 0.6237 (mp0) REVERT: X 146 PHE cc_start: 0.7169 (t80) cc_final: 0.6869 (t80) REVERT: X 200 GLU cc_start: 0.5943 (OUTLIER) cc_final: 0.5619 (tm-30) REVERT: X 204 ASN cc_start: 0.7083 (m-40) cc_final: 0.6634 (m110) REVERT: X 316 LEU cc_start: 0.6337 (OUTLIER) cc_final: 0.6116 (mt) REVERT: X 338 LYS cc_start: 0.8196 (tttt) cc_final: 0.7804 (tttp) REVERT: X 346 GLU cc_start: 0.7521 (mt-10) cc_final: 0.7198 (mt-10) REVERT: O 31 VAL cc_start: 0.4841 (OUTLIER) cc_final: 0.4289 (m) REVERT: O 79 VAL cc_start: 0.3326 (t) cc_final: 0.2976 (m) REVERT: O 146 PHE cc_start: 0.5570 (t80) cc_final: 0.5344 (t80) REVERT: O 200 GLU cc_start: 0.5893 (tp30) cc_final: 0.5047 (tm-30) REVERT: O 213 GLU cc_start: 0.3292 (OUTLIER) cc_final: 0.2453 (pp20) REVERT: O 228 GLU cc_start: 0.6341 (tp30) cc_final: 0.5989 (tt0) REVERT: O 293 GLU cc_start: 0.7585 (OUTLIER) cc_final: 0.6464 (mp0) REVERT: O 303 GLU cc_start: 0.7209 (OUTLIER) cc_final: 0.6906 (mm-30) REVERT: U 30 MET cc_start: 0.3892 (tpt) cc_final: 0.3410 (tpt) REVERT: U 65 LEU cc_start: 0.6053 (OUTLIER) cc_final: 0.5637 (mp) REVERT: U 146 PHE cc_start: 0.6809 (t80) cc_final: 0.6587 (t80) REVERT: U 162 GLU cc_start: 0.5339 (mt-10) cc_final: 0.5025 (mm-30) REVERT: U 166 ARG cc_start: 0.5350 (OUTLIER) cc_final: 0.2411 (tmt170) REVERT: U 174 THR cc_start: 0.7337 (OUTLIER) cc_final: 0.7081 (t) REVERT: U 190 ASP cc_start: 0.7403 (t70) cc_final: 0.7138 (t0) REVERT: U 212 LYS cc_start: 0.6618 (OUTLIER) cc_final: 0.6386 (mttt) REVERT: U 244 ASP cc_start: 0.7369 (OUTLIER) cc_final: 0.6849 (m-30) REVERT: U 254 ARG cc_start: 0.7723 (tpp-160) cc_final: 0.6908 (ttp80) REVERT: U 303 GLU cc_start: 0.6773 (mm-30) cc_final: 0.6369 (mp0) REVERT: U 340 LYS cc_start: 0.8294 (tptt) cc_final: 0.7975 (mtpt) REVERT: m 20 ASP cc_start: 0.8264 (t70) cc_final: 0.7858 (t0) REVERT: m 31 GLN cc_start: 0.8445 (mt0) cc_final: 0.8119 (mt0) REVERT: m 57 LYS cc_start: 0.8773 (OUTLIER) cc_final: 0.8160 (mmtt) REVERT: m 128 GLU cc_start: 0.7787 (OUTLIER) cc_final: 0.7515 (tm-30) REVERT: R 20 ASP cc_start: 0.8039 (t0) cc_final: 0.7728 (t0) REVERT: R 33 LYS cc_start: 0.8415 (OUTLIER) cc_final: 0.8084 (tttm) REVERT: R 35 GLU cc_start: 0.8329 (OUTLIER) cc_final: 0.7543 (mm-30) REVERT: R 57 LYS cc_start: 0.8420 (OUTLIER) cc_final: 0.7953 (tmtm) REVERT: c 7 ARG cc_start: 0.5744 (OUTLIER) cc_final: 0.5302 (tpm170) REVERT: c 118 ASP cc_start: 0.7819 (t0) cc_final: 0.7456 (t0) REVERT: c 128 GLU cc_start: 0.8132 (pt0) cc_final: 0.7800 (mt-10) REVERT: p 13 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7506 (mm-30) REVERT: p 96 ARG cc_start: 0.7947 (OUTLIER) cc_final: 0.7552 (ttt180) REVERT: g 87 GLN cc_start: 0.5874 (mm-40) cc_final: 0.5430 (mp10) REVERT: g 166 ARG cc_start: 0.6101 (tpt90) cc_final: 0.5841 (tpt90) REVERT: g 193 LYS cc_start: 0.5852 (OUTLIER) cc_final: 0.5385 (ptmm) REVERT: g 194 MET cc_start: 0.5781 (OUTLIER) cc_final: 0.5239 (ttm) REVERT: g 200 GLU cc_start: 0.6318 (tt0) cc_final: 0.5941 (tm-30) REVERT: g 204 ASN cc_start: 0.7045 (m-40) cc_final: 0.6385 (m110) REVERT: g 244 ASP cc_start: 0.7705 (t0) cc_final: 0.7502 (t70) REVERT: g 291 LEU cc_start: 0.7983 (mp) cc_final: 0.7655 (mp) REVERT: g 310 LYS cc_start: 0.7343 (mttm) cc_final: 0.7050 (mtpp) REVERT: d 31 VAL cc_start: 0.4441 (OUTLIER) cc_final: 0.4037 (m) REVERT: d 49 ILE cc_start: 0.3975 (OUTLIER) cc_final: 0.3501 (tp) REVERT: d 244 ASP cc_start: 0.7315 (t0) cc_final: 0.6945 (m-30) REVERT: d 255 LYS cc_start: 0.8075 (OUTLIER) cc_final: 0.7653 (ttpp) REVERT: d 303 GLU cc_start: 0.6467 (mm-30) cc_final: 0.6181 (tp30) REVERT: d 321 LEU cc_start: 0.7318 (mt) cc_final: 0.7037 (mm) REVERT: f 28 ILE cc_start: 0.7077 (mt) cc_final: 0.6800 (mt) REVERT: f 36 LYS cc_start: 0.4897 (OUTLIER) cc_final: 0.4616 (pmtt) REVERT: f 66 MET cc_start: 0.2864 (tpt) cc_final: 0.2263 (tpp) REVERT: f 162 GLU cc_start: 0.5691 (tt0) cc_final: 0.5466 (tp30) REVERT: f 185 LEU cc_start: 0.5287 (OUTLIER) cc_final: 0.4989 (mp) REVERT: f 202 ARG cc_start: 0.5837 (mtt-85) cc_final: 0.5001 (mtm110) REVERT: f 228 GLU cc_start: 0.6174 (OUTLIER) cc_final: 0.5279 (pp20) REVERT: i 31 GLN cc_start: 0.8428 (tt0) cc_final: 0.7618 (tm-30) REVERT: i 57 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8123 (tmtt) REVERT: e 35 GLU cc_start: 0.8472 (OUTLIER) cc_final: 0.7820 (mm-30) REVERT: e 57 LYS cc_start: 0.8328 (OUTLIER) cc_final: 0.7517 (mtpt) REVERT: e 120 GLU cc_start: 0.8801 (OUTLIER) cc_final: 0.7850 (tm-30) REVERT: h 31 GLN cc_start: 0.8341 (tt0) cc_final: 0.8114 (tm-30) REVERT: h 139 LEU cc_start: 0.7289 (OUTLIER) cc_final: 0.6822 (mt) REVERT: j 16 LYS cc_start: 0.8495 (OUTLIER) cc_final: 0.8134 (tttp) REVERT: j 31 GLN cc_start: 0.7609 (mm-40) cc_final: 0.7326 (mm-40) REVERT: j 104 GLU cc_start: 0.8028 (OUTLIER) cc_final: 0.7405 (mt-10) outliers start: 592 outliers final: 340 residues processed: 1326 average time/residue: 1.4249 time to fit residues: 2539.9226 Evaluate side-chains 1210 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 447 poor density : 763 time to evaluate : 6.816 ------------------------------------------------------------------------------- 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 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 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 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 255 LYS Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 303 GLU 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 93 LEU 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 212 LYS 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 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 24 VAL Chi-restraints excluded: chain a residue 33 LYS Chi-restraints excluded: chain a residue 57 LYS Chi-restraints excluded: chain a residue 59 LYS 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 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 133 VAL Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 22 ARG Chi-restraints excluded: chain V residue 28 ILE Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 65 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 200 GLU 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 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 213 GLU Chi-restraints excluded: chain M residue 227 THR Chi-restraints excluded: chain M residue 248 ILE Chi-restraints excluded: chain M residue 293 GLU Chi-restraints excluded: chain M residue 296 SER Chi-restraints excluded: chain M residue 303 GLU Chi-restraints excluded: chain M residue 331 SER 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 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 174 THR Chi-restraints excluded: chain S residue 187 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 212 LYS 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 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 Y residue 7 ARG Chi-restraints excluded: chain Y residue 61 SER Chi-restraints excluded: chain Y residue 83 SER Chi-restraints excluded: chain Y residue 139 LEU Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 75 ARG Chi-restraints excluded: chain n residue 76 MET 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 75 LEU 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 286 LEU 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 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 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 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 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 121 LEU Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 160 VAL Chi-restraints excluded: chain T residue 174 THR 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 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 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 69 SER 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 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 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 265 VAL Chi-restraints excluded: chain I residue 300 ILE Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 318 TYR 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 151 VAL 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 255 LYS 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 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 36 LYS 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 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 212 LYS 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 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 33 LYS 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 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 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 92 LYS 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 22 ARG Chi-restraints excluded: chain X residue 28 ILE Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 65 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 200 GLU 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 31 VAL 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 296 SER Chi-restraints excluded: chain O residue 303 GLU Chi-restraints excluded: chain O residue 331 SER 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 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 174 THR Chi-restraints excluded: chain U residue 187 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 212 LYS 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 258 ILE 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 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 c residue 7 ARG Chi-restraints excluded: chain c residue 61 SER 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 76 MET 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 40 LEU 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 194 MET Chi-restraints excluded: chain g residue 211 ILE Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 266 THR Chi-restraints excluded: chain g residue 286 LEU 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 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 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 306 LYS Chi-restraints excluded: chain d residue 311 SER Chi-restraints excluded: chain d residue 331 SER Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 36 LYS 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 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 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 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 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 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 143 LEU 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 312 optimal weight: 6.9990 chunk 835 optimal weight: 9.9990 chunk 183 optimal weight: 9.9990 chunk 544 optimal weight: 0.5980 chunk 229 optimal weight: 0.5980 chunk 928 optimal weight: 10.0000 chunk 771 optimal weight: 5.9990 chunk 430 optimal weight: 6.9990 chunk 77 optimal weight: 20.0000 chunk 307 optimal weight: 1.9990 chunk 487 optimal weight: 20.0000 overall best weight: 3.2386 ------------------------------------------------------------------------------- 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 F 204 ASN L 84 ASN X 178 GLN O 41 ASN g 178 GLN f 44 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7737 moved from start: 0.2493 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 : 0.572 9.833 104184 Z= 0.311 Chirality : 0.044 0.165 12330 Planarity : 0.004 0.073 13044 Dihedral : 6.275 58.889 10431 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 5.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.14 % Favored : 95.86 % Rotamer: Outliers : 6.76 % Allowed : 22.94 % Favored : 70.30 % 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: -0.72 (0.08), residues: 9636 helix: 1.28 (0.10), residues: 2676 sheet: -0.28 (0.11), residues: 2010 loop : -1.60 (0.08), residues: 4950 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP e 119 HIS 0.006 0.001 HIS d 250 PHE 0.017 0.001 PHE W 146 TYR 0.022 0.002 TYR I 60 ARG 0.007 0.000 ARG O 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 1384 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 574 poor density : 810 time to evaluate : 7.297 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 28 ILE cc_start: 0.7789 (OUTLIER) cc_final: 0.7583 (mt) REVERT: D 30 MET cc_start: 0.7035 (ttp) cc_final: 0.6697 (ttp) REVERT: D 43 ILE cc_start: 0.5344 (mt) cc_final: 0.5035 (mp) REVERT: D 141 GLU cc_start: 0.6833 (OUTLIER) cc_final: 0.6368 (mp0) REVERT: D 149 GLU cc_start: 0.5609 (mm-30) cc_final: 0.5160 (mp0) REVERT: D 194 MET cc_start: 0.5675 (ttt) cc_final: 0.5038 (ttm) REVERT: D 202 ARG cc_start: 0.5793 (mtp85) cc_final: 0.5405 (mtp85) REVERT: D 353 GLU cc_start: 0.7528 (OUTLIER) cc_final: 0.7016 (mt-10) REVERT: A 30 MET cc_start: 0.4755 (OUTLIER) cc_final: 0.3489 (mmm) REVERT: A 125 ASP cc_start: 0.6307 (t70) cc_final: 0.5977 (t70) REVERT: A 135 LYS cc_start: 0.6389 (OUTLIER) cc_final: 0.6025 (mmmm) REVERT: A 248 ILE cc_start: 0.7757 (OUTLIER) cc_final: 0.7497 (mp) REVERT: A 255 LYS cc_start: 0.8159 (OUTLIER) cc_final: 0.7900 (ttpt) REVERT: A 326 GLU cc_start: 0.7670 (OUTLIER) cc_final: 0.6435 (mp0) REVERT: C 44 HIS cc_start: 0.5130 (m170) cc_final: 0.4918 (m90) REVERT: C 85 ASP cc_start: 0.4194 (OUTLIER) cc_final: 0.3680 (t70) REVERT: C 87 GLN cc_start: 0.6326 (mm110) cc_final: 0.6119 (mt0) REVERT: C 212 LYS cc_start: 0.6976 (OUTLIER) cc_final: 0.6556 (mttt) REVERT: a 31 GLN cc_start: 0.8242 (tt0) cc_final: 0.7951 (mt0) REVERT: a 33 LYS cc_start: 0.8638 (OUTLIER) cc_final: 0.8418 (ttmt) REVERT: a 57 LYS cc_start: 0.8576 (OUTLIER) cc_final: 0.8354 (tptm) REVERT: B 24 VAL cc_start: 0.8599 (OUTLIER) cc_final: 0.7756 (t) REVERT: B 29 LYS cc_start: 0.8749 (OUTLIER) cc_final: 0.8482 (mtmm) REVERT: B 35 GLU cc_start: 0.8220 (OUTLIER) cc_final: 0.7439 (mm-30) REVERT: E 7 ARG cc_start: 0.6092 (OUTLIER) cc_final: 0.5681 (ttt90) REVERT: E 139 LEU cc_start: 0.6880 (OUTLIER) cc_final: 0.6483 (mt) REVERT: b 131 GLU cc_start: 0.4862 (mm-30) cc_final: 0.4409 (mt-10) REVERT: V 15 LEU cc_start: 0.6831 (tp) cc_final: 0.6283 (mm) REVERT: V 22 ARG cc_start: 0.4353 (OUTLIER) cc_final: 0.3826 (tpt-90) REVERT: V 65 LEU cc_start: 0.7312 (OUTLIER) cc_final: 0.7046 (mm) REVERT: V 141 GLU cc_start: 0.6811 (OUTLIER) cc_final: 0.6271 (mp0) REVERT: V 166 ARG cc_start: 0.5918 (tpt90) cc_final: 0.5543 (tpt90) REVERT: V 200 GLU cc_start: 0.5927 (OUTLIER) cc_final: 0.5469 (tm-30) REVERT: V 204 ASN cc_start: 0.7184 (m-40) cc_final: 0.6717 (m110) REVERT: V 221 ARG cc_start: 0.7120 (OUTLIER) cc_final: 0.6665 (tpp-160) REVERT: V 316 LEU cc_start: 0.6385 (OUTLIER) cc_final: 0.6177 (mt) REVERT: V 338 LYS cc_start: 0.8181 (tttt) cc_final: 0.7789 (tttp) REVERT: M 3 ILE cc_start: 0.5606 (OUTLIER) cc_final: 0.4573 (tp) REVERT: M 31 VAL cc_start: 0.4842 (OUTLIER) cc_final: 0.4275 (m) REVERT: M 79 VAL cc_start: 0.3346 (t) cc_final: 0.2988 (m) REVERT: M 80 ILE cc_start: 0.3830 (OUTLIER) cc_final: 0.3467 (tt) REVERT: M 146 PHE cc_start: 0.5581 (t80) cc_final: 0.5317 (t80) REVERT: M 200 GLU cc_start: 0.5564 (tp30) cc_final: 0.5272 (tp30) REVERT: M 213 GLU cc_start: 0.3467 (OUTLIER) cc_final: 0.2831 (tm-30) REVERT: M 228 GLU cc_start: 0.6352 (tp30) cc_final: 0.6031 (tt0) REVERT: S 23 SER cc_start: 0.2276 (OUTLIER) cc_final: 0.1911 (t) REVERT: S 30 MET cc_start: 0.3905 (tpt) cc_final: 0.3502 (tpp) REVERT: S 65 LEU cc_start: 0.6035 (OUTLIER) cc_final: 0.5630 (mp) REVERT: S 96 LYS cc_start: 0.5102 (mppt) cc_final: 0.4769 (tppt) REVERT: S 166 ARG cc_start: 0.5373 (OUTLIER) cc_final: 0.2379 (tmt170) REVERT: S 174 THR cc_start: 0.7305 (OUTLIER) cc_final: 0.7054 (t) REVERT: S 190 ASP cc_start: 0.7348 (t70) cc_final: 0.6940 (m-30) REVERT: S 244 ASP cc_start: 0.7331 (OUTLIER) cc_final: 0.6980 (t0) REVERT: S 254 ARG cc_start: 0.7802 (tpp-160) cc_final: 0.7480 (tpp-160) REVERT: S 303 GLU cc_start: 0.6795 (mm-30) cc_final: 0.6366 (mp0) REVERT: k 20 ASP cc_start: 0.8260 (t70) cc_final: 0.7894 (t0) REVERT: k 31 GLN cc_start: 0.8336 (mt0) cc_final: 0.8008 (mt0) REVERT: k 57 LYS cc_start: 0.8726 (OUTLIER) cc_final: 0.8301 (tptm) REVERT: k 128 GLU cc_start: 0.7790 (OUTLIER) cc_final: 0.7501 (tm-30) REVERT: P 20 ASP cc_start: 0.8025 (t0) cc_final: 0.7719 (t0) REVERT: P 33 LYS cc_start: 0.8420 (OUTLIER) cc_final: 0.8063 (tttm) REVERT: P 35 GLU cc_start: 0.8320 (OUTLIER) cc_final: 0.7515 (mm-30) REVERT: Y 7 ARG cc_start: 0.5690 (OUTLIER) cc_final: 0.5243 (tpm170) REVERT: Y 118 ASP cc_start: 0.7853 (t0) cc_final: 0.7498 (t0) REVERT: n 13 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.7518 (mm-30) REVERT: n 96 ARG cc_start: 0.7909 (OUTLIER) cc_final: 0.7526 (ttt180) REVERT: W 87 GLN cc_start: 0.5902 (mm-40) cc_final: 0.5443 (mp10) REVERT: W 193 LYS cc_start: 0.5784 (OUTLIER) cc_final: 0.5276 (tmtm) REVERT: W 200 GLU cc_start: 0.6296 (tt0) cc_final: 0.5948 (tm-30) REVERT: W 204 ASN cc_start: 0.6809 (m-40) cc_final: 0.6163 (m110) REVERT: W 310 LYS cc_start: 0.7271 (mttm) cc_final: 0.6980 (mtpp) REVERT: W 346 GLU cc_start: 0.7269 (mt-10) cc_final: 0.7051 (mt-10) REVERT: N 21 GLU cc_start: 0.3957 (tp30) cc_final: 0.3484 (tp30) REVERT: N 31 VAL cc_start: 0.4583 (OUTLIER) cc_final: 0.4091 (m) REVERT: N 49 ILE cc_start: 0.4068 (OUTLIER) cc_final: 0.3677 (tp) REVERT: N 56 GLU cc_start: 0.4900 (tt0) cc_final: 0.4587 (pp20) REVERT: N 70 ASN cc_start: 0.2653 (t0) cc_final: 0.1676 (p0) REVERT: N 143 ILE cc_start: 0.5845 (OUTLIER) cc_final: 0.5299 (tp) REVERT: N 188 VAL cc_start: 0.5253 (t) cc_final: 0.4834 (p) REVERT: N 194 MET cc_start: 0.4549 (ttm) cc_final: 0.3726 (tpp) REVERT: N 198 ASP cc_start: 0.4491 (t0) cc_final: 0.4153 (t70) REVERT: N 244 ASP cc_start: 0.7384 (t0) cc_final: 0.6924 (m-30) REVERT: N 255 LYS cc_start: 0.8052 (OUTLIER) cc_final: 0.7621 (ttpp) REVERT: N 303 GLU cc_start: 0.6393 (mm-30) cc_final: 0.6112 (tp30) REVERT: N 321 LEU cc_start: 0.7305 (mt) cc_final: 0.7045 (mm) REVERT: N 326 GLU cc_start: 0.7592 (OUTLIER) cc_final: 0.6340 (mp0) REVERT: T 28 ILE cc_start: 0.7186 (mt) cc_final: 0.6904 (mt) REVERT: T 36 LYS cc_start: 0.4927 (OUTLIER) cc_final: 0.4605 (pmtt) REVERT: T 65 LEU cc_start: 0.6219 (OUTLIER) cc_final: 0.5804 (tt) REVERT: T 162 GLU cc_start: 0.5870 (tt0) cc_final: 0.5528 (tp30) REVERT: T 185 LEU cc_start: 0.5292 (OUTLIER) cc_final: 0.4936 (mp) REVERT: T 202 ARG cc_start: 0.5866 (mtt-85) cc_final: 0.5030 (mtm110) REVERT: T 228 GLU cc_start: 0.6207 (OUTLIER) cc_final: 0.5336 (pp20) REVERT: T 238 GLN cc_start: 0.8041 (OUTLIER) cc_final: 0.7687 (mt0) REVERT: T 302 PHE cc_start: 0.6806 (OUTLIER) cc_final: 0.6570 (m-80) REVERT: T 319 MET cc_start: 0.5694 (OUTLIER) cc_final: 0.5480 (mtt) REVERT: l 4 MET cc_start: 0.7938 (OUTLIER) cc_final: 0.7081 (ttt) REVERT: l 31 GLN cc_start: 0.8415 (tt0) cc_final: 0.7648 (tm-30) REVERT: l 33 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8100 (tttt) REVERT: l 57 LYS cc_start: 0.8561 (OUTLIER) cc_final: 0.8128 (tmtt) REVERT: l 128 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7431 (tm-30) REVERT: Q 35 GLU cc_start: 0.8478 (OUTLIER) cc_final: 0.7831 (mp0) REVERT: Q 135 GLU cc_start: 0.8297 (OUTLIER) cc_final: 0.7927 (mm-30) REVERT: Z 31 GLN cc_start: 0.8315 (tt0) cc_final: 0.8096 (tm-30) REVERT: Z 139 LEU cc_start: 0.7229 (OUTLIER) cc_final: 0.6795 (mt) REVERT: o 16 LYS cc_start: 0.8480 (OUTLIER) cc_final: 0.8114 (tttp) REVERT: o 31 GLN cc_start: 0.7581 (mm-40) cc_final: 0.7296 (mm-40) REVERT: o 104 GLU cc_start: 0.8013 (OUTLIER) cc_final: 0.7402 (mt-10) REVERT: I 30 MET cc_start: 0.7030 (ttp) cc_final: 0.6684 (ttp) REVERT: I 43 ILE cc_start: 0.5340 (mt) cc_final: 0.5036 (mp) REVERT: I 141 GLU cc_start: 0.6824 (OUTLIER) cc_final: 0.6355 (mp0) REVERT: I 149 GLU cc_start: 0.5605 (mm-30) cc_final: 0.5155 (mp0) REVERT: I 194 MET cc_start: 0.5741 (ttt) cc_final: 0.5474 (ttm) REVERT: I 202 ARG cc_start: 0.5748 (mtp85) cc_final: 0.5309 (mtp85) REVERT: I 353 GLU cc_start: 0.7514 (OUTLIER) cc_final: 0.7029 (mt-10) REVERT: F 30 MET cc_start: 0.4869 (OUTLIER) cc_final: 0.4608 (tmm) REVERT: F 31 VAL cc_start: 0.4770 (OUTLIER) cc_final: 0.4240 (m) REVERT: F 66 MET cc_start: 0.4231 (ptp) cc_final: 0.4012 (ptp) REVERT: F 125 ASP cc_start: 0.6323 (t70) cc_final: 0.6008 (t70) REVERT: F 248 ILE cc_start: 0.7771 (OUTLIER) cc_final: 0.7519 (mp) REVERT: F 255 LYS cc_start: 0.8103 (OUTLIER) cc_final: 0.7860 (ttpt) REVERT: F 326 GLU cc_start: 0.7599 (OUTLIER) cc_final: 0.6367 (mp0) REVERT: H 44 HIS cc_start: 0.4965 (m170) cc_final: 0.4755 (m90) REVERT: H 87 GLN cc_start: 0.6365 (mm110) cc_final: 0.5939 (mt0) REVERT: H 212 LYS cc_start: 0.6972 (OUTLIER) cc_final: 0.6560 (mttt) REVERT: K 31 GLN cc_start: 0.8137 (tt0) cc_final: 0.7815 (mt0) REVERT: K 33 LYS cc_start: 0.8652 (OUTLIER) cc_final: 0.8432 (ttmt) REVERT: G 16 GLU cc_start: 0.8972 (mt-10) cc_final: 0.8751 (mt-10) REVERT: G 24 VAL cc_start: 0.8581 (OUTLIER) cc_final: 0.7727 (t) REVERT: G 35 GLU cc_start: 0.8216 (OUTLIER) cc_final: 0.7425 (mm-30) REVERT: G 120 GLU cc_start: 0.8766 (OUTLIER) cc_final: 0.7791 (tm-30) REVERT: J 7 ARG cc_start: 0.6082 (OUTLIER) cc_final: 0.5676 (ttt90) REVERT: J 139 LEU cc_start: 0.6891 (OUTLIER) cc_final: 0.6460 (mt) REVERT: L 131 GLU cc_start: 0.4859 (mm-30) cc_final: 0.4405 (mt-10) REVERT: X 15 LEU cc_start: 0.6775 (tp) cc_final: 0.6228 (mm) REVERT: X 22 ARG cc_start: 0.4348 (OUTLIER) cc_final: 0.3833 (tpt-90) REVERT: X 65 LEU cc_start: 0.7402 (OUTLIER) cc_final: 0.7064 (mm) REVERT: X 141 GLU cc_start: 0.6697 (OUTLIER) cc_final: 0.6221 (mp0) REVERT: X 200 GLU cc_start: 0.5930 (OUTLIER) cc_final: 0.5473 (tm-30) REVERT: X 204 ASN cc_start: 0.7182 (m-40) cc_final: 0.6726 (m110) REVERT: X 316 LEU cc_start: 0.6370 (OUTLIER) cc_final: 0.6164 (mt) REVERT: X 338 LYS cc_start: 0.8172 (tttt) cc_final: 0.7922 (tttp) REVERT: X 346 GLU cc_start: 0.7506 (mt-10) cc_final: 0.7210 (mt-10) REVERT: O 3 ILE cc_start: 0.5612 (OUTLIER) cc_final: 0.4585 (tp) REVERT: O 31 VAL cc_start: 0.4833 (OUTLIER) cc_final: 0.4278 (m) REVERT: O 79 VAL cc_start: 0.3234 (t) cc_final: 0.2900 (m) REVERT: O 80 ILE cc_start: 0.3686 (OUTLIER) cc_final: 0.3320 (tt) REVERT: O 146 PHE cc_start: 0.5572 (t80) cc_final: 0.5324 (t80) REVERT: O 213 GLU cc_start: 0.3471 (OUTLIER) cc_final: 0.2826 (tm-30) REVERT: O 228 GLU cc_start: 0.6339 (tp30) cc_final: 0.6021 (tt0) REVERT: U 13 LYS cc_start: 0.7394 (OUTLIER) cc_final: 0.6947 (ttpt) REVERT: U 23 SER cc_start: 0.2274 (OUTLIER) cc_final: 0.1912 (t) REVERT: U 30 MET cc_start: 0.4055 (tpt) cc_final: 0.3246 (tpt) REVERT: U 65 LEU cc_start: 0.6038 (OUTLIER) cc_final: 0.5636 (mp) REVERT: U 162 GLU cc_start: 0.5262 (mt-10) cc_final: 0.4947 (mm-30) REVERT: U 166 ARG cc_start: 0.5282 (OUTLIER) cc_final: 0.2480 (tmt170) REVERT: U 174 THR cc_start: 0.7317 (OUTLIER) cc_final: 0.7063 (t) REVERT: U 190 ASP cc_start: 0.7351 (t70) cc_final: 0.6944 (m-30) REVERT: U 254 ARG cc_start: 0.7746 (tpp-160) cc_final: 0.7453 (tpp-160) REVERT: U 303 GLU cc_start: 0.6798 (mm-30) cc_final: 0.6376 (mp0) REVERT: U 340 LYS cc_start: 0.8288 (tptt) cc_final: 0.8036 (mtpt) REVERT: m 20 ASP cc_start: 0.8261 (t70) cc_final: 0.7898 (t0) REVERT: m 31 GLN cc_start: 0.8383 (mt0) cc_final: 0.8066 (mt0) REVERT: m 57 LYS cc_start: 0.8738 (OUTLIER) cc_final: 0.8320 (tptm) REVERT: m 128 GLU cc_start: 0.7794 (OUTLIER) cc_final: 0.7509 (tm-30) REVERT: R 20 ASP cc_start: 0.8037 (t0) cc_final: 0.7733 (t0) REVERT: R 33 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.8033 (tttm) REVERT: R 35 GLU cc_start: 0.8319 (OUTLIER) cc_final: 0.7520 (mm-30) REVERT: c 7 ARG cc_start: 0.5690 (OUTLIER) cc_final: 0.5240 (tpm170) REVERT: c 118 ASP cc_start: 0.7832 (t0) cc_final: 0.7489 (t0) REVERT: p 13 GLU cc_start: 0.7906 (OUTLIER) cc_final: 0.7494 (mm-30) REVERT: p 96 ARG cc_start: 0.7910 (OUTLIER) cc_final: 0.7524 (ttt180) REVERT: g 23 SER cc_start: 0.6633 (t) cc_final: 0.6426 (t) REVERT: g 87 GLN cc_start: 0.5915 (mm-40) cc_final: 0.5457 (mp10) REVERT: g 166 ARG cc_start: 0.6097 (tpt90) cc_final: 0.5819 (tpt90) REVERT: g 193 LYS cc_start: 0.5877 (OUTLIER) cc_final: 0.5412 (ptmm) REVERT: g 200 GLU cc_start: 0.6270 (tt0) cc_final: 0.5907 (tm-30) REVERT: g 204 ASN cc_start: 0.6991 (m-40) cc_final: 0.6271 (m110) REVERT: g 291 LEU cc_start: 0.7996 (mp) cc_final: 0.7670 (mp) REVERT: g 310 LYS cc_start: 0.7291 (mttm) cc_final: 0.7002 (mtpp) REVERT: g 346 GLU cc_start: 0.7208 (mt-10) cc_final: 0.7004 (mt-10) REVERT: d 21 GLU cc_start: 0.3893 (tp30) cc_final: 0.3469 (tp30) REVERT: d 31 VAL cc_start: 0.4469 (OUTLIER) cc_final: 0.4087 (m) REVERT: d 49 ILE cc_start: 0.3898 (OUTLIER) cc_final: 0.3472 (tp) REVERT: d 56 GLU cc_start: 0.4786 (tt0) cc_final: 0.4531 (pp20) REVERT: d 70 ASN cc_start: 0.2199 (t0) cc_final: 0.1431 (p0) REVERT: d 244 ASP cc_start: 0.7432 (t0) cc_final: 0.6958 (m-30) REVERT: d 255 LYS cc_start: 0.8008 (OUTLIER) cc_final: 0.7578 (ttpp) REVERT: d 303 GLU cc_start: 0.6400 (mm-30) cc_final: 0.6117 (tp30) REVERT: d 321 LEU cc_start: 0.7305 (mt) cc_final: 0.7034 (mm) REVERT: d 326 GLU cc_start: 0.7593 (OUTLIER) cc_final: 0.6348 (mp0) REVERT: f 9 ASN cc_start: 0.7534 (p0) cc_final: 0.7124 (t0) REVERT: f 28 ILE cc_start: 0.7096 (mt) cc_final: 0.6824 (mt) REVERT: f 66 MET cc_start: 0.2870 (tpt) cc_final: 0.2430 (tpp) REVERT: f 166 ARG cc_start: 0.5005 (OUTLIER) cc_final: 0.4774 (ttm-80) REVERT: f 185 LEU cc_start: 0.5216 (OUTLIER) cc_final: 0.4981 (mp) REVERT: f 202 ARG cc_start: 0.5827 (mtt-85) cc_final: 0.4988 (mtm110) REVERT: f 228 GLU cc_start: 0.6206 (OUTLIER) cc_final: 0.5340 (pp20) REVERT: f 238 GLN cc_start: 0.8029 (OUTLIER) cc_final: 0.7676 (mt0) REVERT: f 302 PHE cc_start: 0.6774 (OUTLIER) cc_final: 0.6542 (m-80) REVERT: f 354 ILE cc_start: 0.7980 (OUTLIER) cc_final: 0.7758 (pt) REVERT: i 4 MET cc_start: 0.7899 (OUTLIER) cc_final: 0.7039 (ttt) REVERT: i 31 GLN cc_start: 0.8413 (tt0) cc_final: 0.7601 (tm-30) REVERT: i 33 LYS cc_start: 0.8665 (OUTLIER) cc_final: 0.8113 (tttt) REVERT: i 39 GLU cc_start: 0.7975 (mt-10) cc_final: 0.7673 (tp30) REVERT: i 57 LYS cc_start: 0.8545 (OUTLIER) cc_final: 0.8107 (tmtt) REVERT: e 35 GLU cc_start: 0.8462 (OUTLIER) cc_final: 0.7820 (mp0) REVERT: e 57 LYS cc_start: 0.8368 (OUTLIER) cc_final: 0.7541 (mtpt) REVERT: h 9 VAL cc_start: 0.8358 (OUTLIER) cc_final: 0.8119 (t) REVERT: h 31 GLN cc_start: 0.8302 (tt0) cc_final: 0.8095 (tm-30) REVERT: h 139 LEU cc_start: 0.7229 (OUTLIER) cc_final: 0.6792 (mt) REVERT: j 16 LYS cc_start: 0.8476 (OUTLIER) cc_final: 0.8109 (tttp) REVERT: j 31 GLN cc_start: 0.7591 (mm-40) cc_final: 0.7312 (mm-40) REVERT: j 104 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7426 (mt-10) outliers start: 574 outliers final: 327 residues processed: 1298 average time/residue: 1.4541 time to fit residues: 2528.9433 Evaluate side-chains 1199 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 443 poor density : 756 time to evaluate : 6.683 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 22 ARG Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 40 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 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 248 ILE Chi-restraints excluded: chain A residue 255 LYS 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 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 85 ASP Chi-restraints excluded: chain C residue 101 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 212 LYS 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 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 33 LYS Chi-restraints excluded: chain a residue 57 LYS Chi-restraints excluded: chain a residue 59 LYS 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 29 LYS 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 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 22 ARG Chi-restraints excluded: chain V residue 28 ILE Chi-restraints excluded: chain V residue 65 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 160 VAL Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 200 GLU 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 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 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 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 311 SER 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 65 LEU 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 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 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 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 69 SER 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 13 GLU 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 25 ARG Chi-restraints excluded: chain W residue 40 LEU Chi-restraints excluded: chain W residue 107 VAL 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 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 112 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 306 LYS 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 36 LYS 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 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 238 GLN Chi-restraints excluded: chain T residue 244 ASP Chi-restraints excluded: chain T residue 256 VAL Chi-restraints excluded: chain T residue 302 PHE 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 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 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 135 GLU 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 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 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 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 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 200 GLU Chi-restraints excluded: chain F residue 209 ILE Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 255 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 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 212 LYS 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 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 33 LYS 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 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 133 VAL Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 139 LYS Chi-restraints excluded: chain X residue 22 ARG Chi-restraints excluded: chain X residue 28 ILE Chi-restraints excluded: chain X residue 65 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 200 GLU Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 223 VAL 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 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 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 311 SER 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 65 LEU 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 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 258 ILE 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 79 ILE 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 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 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 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 266 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 17 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 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 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 306 LYS 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 148 THR 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 238 GLN Chi-restraints excluded: chain f residue 256 VAL Chi-restraints excluded: chain f residue 302 PHE Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain f residue 354 ILE 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 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 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 e residue 139 LEU Chi-restraints excluded: chain h residue 7 ARG Chi-restraints excluded: chain h residue 9 VAL 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 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 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 895 optimal weight: 8.9990 chunk 104 optimal weight: 9.9990 chunk 529 optimal weight: 20.0000 chunk 678 optimal weight: 20.0000 chunk 525 optimal weight: 0.9980 chunk 781 optimal weight: 2.9990 chunk 518 optimal weight: 20.0000 chunk 925 optimal weight: 10.0000 chunk 579 optimal weight: 7.9990 chunk 564 optimal weight: 10.0000 chunk 427 optimal weight: 10.0000 overall best weight: 6.1988 ------------------------------------------------------------------------------- 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 M 41 ASN W 178 GLN F 116 ASN L 84 ASN X 178 GLN O 238 GLN g 178 GLN f 44 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7763 moved from start: 0.2687 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 77358 Z= 0.315 Angle : 0.687 9.184 104184 Z= 0.373 Chirality : 0.048 0.180 12330 Planarity : 0.005 0.100 13044 Dihedral : 6.637 59.891 10402 Min Nonbonded Distance : 2.392 Molprobity Statistics. All-atom Clashscore : 6.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 7.29 % Allowed : 22.96 % Favored : 69.75 % 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: -0.97 (0.08), residues: 9636 helix: 0.97 (0.10), residues: 2664 sheet: -0.31 (0.11), residues: 1878 loop : -1.71 (0.08), residues: 5094 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP Z 119 HIS 0.008 0.002 HIS d 250 PHE 0.033 0.002 PHE U 146 TYR 0.029 0.002 TYR g 60 ARG 0.007 0.001 ARG O 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 1391 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 619 poor density : 772 time to evaluate : 6.857 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 30 MET cc_start: 0.6984 (ttp) cc_final: 0.6616 (ttp) REVERT: D 43 ILE cc_start: 0.5328 (mt) cc_final: 0.4998 (mp) REVERT: D 141 GLU cc_start: 0.6933 (OUTLIER) cc_final: 0.6471 (mp0) REVERT: D 149 GLU cc_start: 0.5778 (mm-30) cc_final: 0.5208 (mp0) REVERT: D 194 MET cc_start: 0.5703 (ttt) cc_final: 0.5136 (ttm) REVERT: D 202 ARG cc_start: 0.5795 (mtp85) cc_final: 0.5567 (mtp85) REVERT: D 353 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7016 (mp0) REVERT: A 30 MET cc_start: 0.4877 (OUTLIER) cc_final: 0.3511 (mmm) REVERT: A 125 ASP cc_start: 0.6236 (t70) cc_final: 0.5861 (m-30) REVERT: A 135 LYS cc_start: 0.6328 (OUTLIER) cc_final: 0.5972 (mmmm) REVERT: A 248 ILE cc_start: 0.7910 (OUTLIER) cc_final: 0.7657 (mp) REVERT: A 254 ARG cc_start: 0.7969 (ttt-90) cc_final: 0.7459 (ttt-90) REVERT: A 255 LYS cc_start: 0.8225 (OUTLIER) cc_final: 0.7953 (ttpt) REVERT: A 303 GLU cc_start: 0.7173 (OUTLIER) cc_final: 0.6357 (tp30) REVERT: A 326 GLU cc_start: 0.7694 (OUTLIER) cc_final: 0.6369 (mp0) REVERT: C 44 HIS cc_start: 0.5360 (m170) cc_final: 0.5147 (m90) REVERT: C 66 MET cc_start: 0.4539 (ptm) cc_final: 0.4250 (tpp) REVERT: C 85 ASP cc_start: 0.4196 (OUTLIER) cc_final: 0.3690 (t70) REVERT: C 152 LEU cc_start: 0.6144 (mt) cc_final: 0.5875 (mt) REVERT: C 212 LYS cc_start: 0.7019 (OUTLIER) cc_final: 0.6571 (mttt) REVERT: a 31 GLN cc_start: 0.8298 (tt0) cc_final: 0.8048 (mt0) REVERT: a 33 LYS cc_start: 0.8642 (OUTLIER) cc_final: 0.8417 (ttmt) REVERT: a 57 LYS cc_start: 0.8630 (OUTLIER) cc_final: 0.8425 (tptm) REVERT: B 16 GLU cc_start: 0.9005 (mt-10) cc_final: 0.8784 (mt-10) REVERT: B 24 VAL cc_start: 0.8724 (OUTLIER) cc_final: 0.7873 (t) REVERT: B 29 LYS cc_start: 0.8735 (OUTLIER) cc_final: 0.8417 (mtmm) REVERT: B 35 GLU cc_start: 0.8207 (OUTLIER) cc_final: 0.7436 (mm-30) REVERT: B 120 GLU cc_start: 0.8818 (OUTLIER) cc_final: 0.7845 (tm-30) REVERT: E 7 ARG cc_start: 0.6067 (OUTLIER) cc_final: 0.5372 (tpm170) REVERT: E 139 LEU cc_start: 0.7287 (OUTLIER) cc_final: 0.6848 (mt) REVERT: b 16 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.7855 (tttp) REVERT: b 131 GLU cc_start: 0.4904 (mm-30) cc_final: 0.4463 (mt-10) REVERT: V 15 LEU cc_start: 0.6894 (tp) cc_final: 0.6283 (mm) REVERT: V 65 LEU cc_start: 0.7399 (OUTLIER) cc_final: 0.7102 (mm) REVERT: V 141 GLU cc_start: 0.6783 (OUTLIER) cc_final: 0.6341 (mp0) REVERT: V 166 ARG cc_start: 0.5822 (tpt90) cc_final: 0.5511 (tpt90) REVERT: V 200 GLU cc_start: 0.5899 (OUTLIER) cc_final: 0.5460 (tm-30) REVERT: V 204 ASN cc_start: 0.7028 (m-40) cc_final: 0.6601 (m110) REVERT: V 221 ARG cc_start: 0.7124 (OUTLIER) cc_final: 0.6632 (tpp-160) REVERT: V 254 ARG cc_start: 0.8468 (OUTLIER) cc_final: 0.8221 (ttt180) REVERT: V 316 LEU cc_start: 0.6350 (OUTLIER) cc_final: 0.6109 (mt) REVERT: V 338 LYS cc_start: 0.8217 (tttt) cc_final: 0.7813 (tttp) REVERT: M 3 ILE cc_start: 0.5786 (OUTLIER) cc_final: 0.4762 (tp) REVERT: M 31 VAL cc_start: 0.4885 (OUTLIER) cc_final: 0.4332 (m) REVERT: M 79 VAL cc_start: 0.3398 (t) cc_final: 0.3104 (m) REVERT: M 146 PHE cc_start: 0.5635 (t80) cc_final: 0.5389 (t80) REVERT: M 200 GLU cc_start: 0.5599 (tp30) cc_final: 0.5350 (tp30) REVERT: M 213 GLU cc_start: 0.3411 (OUTLIER) cc_final: 0.2831 (tm-30) REVERT: M 217 ILE cc_start: 0.6088 (OUTLIER) cc_final: 0.5763 (mm) REVERT: M 228 GLU cc_start: 0.6431 (tp30) cc_final: 0.5957 (tt0) REVERT: M 248 ILE cc_start: 0.7922 (OUTLIER) cc_final: 0.7474 (mm) REVERT: M 303 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.6989 (mm-30) REVERT: M 326 GLU cc_start: 0.7670 (OUTLIER) cc_final: 0.6229 (mp0) REVERT: S 23 SER cc_start: 0.2515 (OUTLIER) cc_final: 0.2115 (t) REVERT: S 30 MET cc_start: 0.3696 (tpt) cc_final: 0.3328 (tpp) REVERT: S 96 LYS cc_start: 0.5123 (mppt) cc_final: 0.4753 (tppt) REVERT: S 162 GLU cc_start: 0.5334 (mt-10) cc_final: 0.5027 (mm-30) REVERT: S 166 ARG cc_start: 0.5428 (OUTLIER) cc_final: 0.2483 (tmt170) REVERT: S 174 THR cc_start: 0.7362 (OUTLIER) cc_final: 0.7100 (t) REVERT: S 190 ASP cc_start: 0.7288 (t70) cc_final: 0.6923 (m-30) REVERT: S 244 ASP cc_start: 0.7360 (OUTLIER) cc_final: 0.7018 (t0) REVERT: S 254 ARG cc_start: 0.7732 (tpp-160) cc_final: 0.6974 (ttp80) REVERT: S 303 GLU cc_start: 0.6784 (mm-30) cc_final: 0.6373 (mp0) REVERT: S 340 LYS cc_start: 0.8219 (tptt) cc_final: 0.7930 (mtpt) REVERT: k 20 ASP cc_start: 0.8252 (t70) cc_final: 0.7740 (t0) REVERT: k 31 GLN cc_start: 0.8373 (mt0) cc_final: 0.8052 (mt0) REVERT: k 57 LYS cc_start: 0.8786 (OUTLIER) cc_final: 0.8392 (tptm) REVERT: k 128 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7487 (tm-30) REVERT: P 20 ASP cc_start: 0.8035 (t0) cc_final: 0.7732 (t0) REVERT: P 33 LYS cc_start: 0.8434 (OUTLIER) cc_final: 0.8137 (tttm) REVERT: P 35 GLU cc_start: 0.8360 (OUTLIER) cc_final: 0.7595 (mm-30) REVERT: P 57 LYS cc_start: 0.8378 (OUTLIER) cc_final: 0.7973 (tmtm) REVERT: Y 7 ARG cc_start: 0.5756 (OUTLIER) cc_final: 0.5379 (tpm170) REVERT: Y 118 ASP cc_start: 0.8069 (t0) cc_final: 0.7707 (t0) REVERT: n 13 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7379 (mm-30) REVERT: n 96 ARG cc_start: 0.8006 (OUTLIER) cc_final: 0.7595 (ttt180) REVERT: W 87 GLN cc_start: 0.5736 (mm-40) cc_final: 0.5317 (mp10) REVERT: W 166 ARG cc_start: 0.5982 (tpt90) cc_final: 0.5770 (tpt90) REVERT: W 200 GLU cc_start: 0.6298 (tt0) cc_final: 0.5968 (tm-30) REVERT: W 204 ASN cc_start: 0.6775 (m-40) cc_final: 0.6174 (m110) REVERT: W 244 ASP cc_start: 0.7726 (t0) cc_final: 0.7511 (t70) REVERT: W 310 LYS cc_start: 0.7374 (mttm) cc_final: 0.7029 (mtpp) REVERT: N 14 GLU cc_start: 0.6137 (OUTLIER) cc_final: 0.5902 (mm-30) REVERT: N 21 GLU cc_start: 0.3932 (tp30) cc_final: 0.3409 (tp30) REVERT: N 49 ILE cc_start: 0.4155 (OUTLIER) cc_final: 0.3764 (tp) REVERT: N 56 GLU cc_start: 0.4824 (tt0) cc_final: 0.4624 (pp20) REVERT: N 70 ASN cc_start: 0.2322 (t0) cc_final: 0.1480 (p0) REVERT: N 188 VAL cc_start: 0.5309 (t) cc_final: 0.4990 (p) REVERT: N 191 ILE cc_start: 0.5215 (OUTLIER) cc_final: 0.4973 (mm) REVERT: N 244 ASP cc_start: 0.7359 (t0) cc_final: 0.6914 (m-30) REVERT: N 255 LYS cc_start: 0.8016 (OUTLIER) cc_final: 0.7598 (ttpp) REVERT: N 303 GLU cc_start: 0.6375 (mm-30) cc_final: 0.6110 (tp30) REVERT: N 321 LEU cc_start: 0.7297 (mt) cc_final: 0.7024 (mm) REVERT: N 326 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.6377 (mp0) REVERT: T 28 ILE cc_start: 0.7193 (mt) cc_final: 0.6905 (mt) REVERT: T 36 LYS cc_start: 0.4959 (OUTLIER) cc_final: 0.4711 (pmtt) REVERT: T 65 LEU cc_start: 0.6175 (OUTLIER) cc_final: 0.5780 (tt) REVERT: T 103 MET cc_start: 0.5092 (ttt) cc_final: 0.4536 (ttp) REVERT: T 152 LEU cc_start: 0.6143 (mt) cc_final: 0.5503 (tt) REVERT: T 162 GLU cc_start: 0.5711 (tt0) cc_final: 0.5495 (tp30) REVERT: T 185 LEU cc_start: 0.5367 (OUTLIER) cc_final: 0.5074 (mp) REVERT: T 202 ARG cc_start: 0.5881 (mtt-85) cc_final: 0.5005 (mtm110) REVERT: T 228 GLU cc_start: 0.6198 (OUTLIER) cc_final: 0.5309 (pp20) REVERT: T 302 PHE cc_start: 0.6863 (OUTLIER) cc_final: 0.6584 (m-80) REVERT: T 319 MET cc_start: 0.5675 (OUTLIER) cc_final: 0.5446 (mtt) REVERT: l 33 LYS cc_start: 0.8681 (OUTLIER) cc_final: 0.8184 (tttt) REVERT: l 57 LYS cc_start: 0.8733 (OUTLIER) cc_final: 0.8264 (tmtt) REVERT: Q 33 LYS cc_start: 0.8581 (OUTLIER) cc_final: 0.8155 (mtpm) REVERT: Q 35 GLU cc_start: 0.8452 (OUTLIER) cc_final: 0.8083 (mm-30) REVERT: Z 9 VAL cc_start: 0.8414 (OUTLIER) cc_final: 0.8165 (t) REVERT: Z 31 GLN cc_start: 0.8368 (tt0) cc_final: 0.8147 (tm-30) REVERT: Z 139 LEU cc_start: 0.7266 (OUTLIER) cc_final: 0.6819 (mt) REVERT: o 16 LYS cc_start: 0.8553 (OUTLIER) cc_final: 0.8315 (tttp) REVERT: o 31 GLN cc_start: 0.7634 (mm-40) cc_final: 0.7280 (mm-40) REVERT: o 104 GLU cc_start: 0.8066 (OUTLIER) cc_final: 0.7458 (mt-10) REVERT: I 30 MET cc_start: 0.7078 (ttp) cc_final: 0.6756 (ttp) REVERT: I 43 ILE cc_start: 0.5420 (mt) cc_final: 0.5046 (mp) REVERT: I 75 LEU cc_start: 0.6730 (tp) cc_final: 0.6282 (mp) REVERT: I 141 GLU cc_start: 0.6913 (OUTLIER) cc_final: 0.6446 (mp0) REVERT: I 149 GLU cc_start: 0.5776 (mm-30) cc_final: 0.5259 (mp0) REVERT: I 194 MET cc_start: 0.5597 (ttt) cc_final: 0.5076 (ttm) REVERT: I 202 ARG cc_start: 0.5797 (mtp85) cc_final: 0.5521 (mtp85) REVERT: I 353 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.6966 (mt-10) REVERT: F 125 ASP cc_start: 0.6256 (t70) cc_final: 0.5873 (m-30) REVERT: F 221 ARG cc_start: 0.6309 (ttt90) cc_final: 0.6072 (tpp-160) REVERT: F 248 ILE cc_start: 0.7923 (OUTLIER) cc_final: 0.7672 (mp) REVERT: F 254 ARG cc_start: 0.7966 (ttt-90) cc_final: 0.7459 (ttt-90) REVERT: F 255 LYS cc_start: 0.8219 (OUTLIER) cc_final: 0.7944 (ttpt) REVERT: F 303 GLU cc_start: 0.7179 (OUTLIER) cc_final: 0.6367 (tp30) REVERT: F 326 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.6283 (mp0) REVERT: H 68 ASN cc_start: 0.6063 (p0) cc_final: 0.5803 (p0) REVERT: H 87 GLN cc_start: 0.6498 (mm110) cc_final: 0.6125 (mt0) REVERT: H 212 LYS cc_start: 0.7013 (OUTLIER) cc_final: 0.6575 (mttt) REVERT: H 346 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.6808 (mm-30) REVERT: K 31 GLN cc_start: 0.8157 (tt0) cc_final: 0.7849 (mt0) REVERT: K 33 LYS cc_start: 0.8636 (OUTLIER) cc_final: 0.8414 (ttmt) REVERT: G 16 GLU cc_start: 0.9012 (mt-10) cc_final: 0.8788 (mt-10) REVERT: G 24 VAL cc_start: 0.8727 (OUTLIER) cc_final: 0.7871 (t) REVERT: G 35 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.7434 (mm-30) REVERT: G 120 GLU cc_start: 0.8794 (OUTLIER) cc_final: 0.7833 (tm-30) REVERT: J 7 ARG cc_start: 0.6063 (OUTLIER) cc_final: 0.5367 (tpm170) REVERT: J 139 LEU cc_start: 0.7286 (OUTLIER) cc_final: 0.6843 (mt) REVERT: L 16 LYS cc_start: 0.8354 (OUTLIER) cc_final: 0.7852 (tttp) REVERT: L 131 GLU cc_start: 0.4991 (mm-30) cc_final: 0.4574 (mt-10) REVERT: X 15 LEU cc_start: 0.6882 (tp) cc_final: 0.6277 (mm) REVERT: X 65 LEU cc_start: 0.7229 (OUTLIER) cc_final: 0.6828 (mm) REVERT: X 141 GLU cc_start: 0.6775 (OUTLIER) cc_final: 0.6336 (mp0) REVERT: X 200 GLU cc_start: 0.5908 (OUTLIER) cc_final: 0.5472 (tm-30) REVERT: X 204 ASN cc_start: 0.7029 (m-40) cc_final: 0.6601 (m110) REVERT: X 221 ARG cc_start: 0.7161 (OUTLIER) cc_final: 0.6649 (tpp-160) REVERT: X 254 ARG cc_start: 0.8466 (OUTLIER) cc_final: 0.8220 (ttt180) REVERT: X 316 LEU cc_start: 0.6335 (OUTLIER) cc_final: 0.6093 (mt) REVERT: X 338 LYS cc_start: 0.8215 (tttt) cc_final: 0.7816 (tttp) REVERT: X 346 GLU cc_start: 0.7518 (mt-10) cc_final: 0.7215 (mt-10) REVERT: O 3 ILE cc_start: 0.5788 (OUTLIER) cc_final: 0.4765 (tp) REVERT: O 31 VAL cc_start: 0.4854 (OUTLIER) cc_final: 0.4308 (m) REVERT: O 79 VAL cc_start: 0.3395 (t) cc_final: 0.3095 (m) REVERT: O 146 PHE cc_start: 0.5573 (t80) cc_final: 0.5371 (t80) REVERT: O 213 GLU cc_start: 0.3415 (OUTLIER) cc_final: 0.2839 (tm-30) REVERT: O 217 ILE cc_start: 0.6067 (OUTLIER) cc_final: 0.5752 (mm) REVERT: O 228 GLU cc_start: 0.6350 (tp30) cc_final: 0.5936 (tt0) REVERT: O 293 GLU cc_start: 0.7627 (OUTLIER) cc_final: 0.6513 (mp0) REVERT: O 303 GLU cc_start: 0.7227 (OUTLIER) cc_final: 0.6988 (mm-30) REVERT: O 326 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.6225 (mp0) REVERT: U 13 LYS cc_start: 0.7689 (OUTLIER) cc_final: 0.7050 (ttpt) REVERT: U 23 SER cc_start: 0.2522 (OUTLIER) cc_final: 0.2125 (t) REVERT: U 162 GLU cc_start: 0.5225 (mt-10) cc_final: 0.5005 (mm-30) REVERT: U 166 ARG cc_start: 0.5472 (OUTLIER) cc_final: 0.2520 (tmt170) REVERT: U 174 THR cc_start: 0.7347 (OUTLIER) cc_final: 0.7090 (t) REVERT: U 190 ASP cc_start: 0.7294 (t70) cc_final: 0.6933 (m-30) REVERT: U 244 ASP cc_start: 0.7350 (OUTLIER) cc_final: 0.6838 (m-30) REVERT: U 254 ARG cc_start: 0.7728 (tpp-160) cc_final: 0.6966 (ttp80) REVERT: U 303 GLU cc_start: 0.6788 (mm-30) cc_final: 0.6382 (mp0) REVERT: U 340 LYS cc_start: 0.8219 (tptt) cc_final: 0.7932 (mtpt) REVERT: m 20 ASP cc_start: 0.8253 (t70) cc_final: 0.7749 (t0) REVERT: m 31 GLN cc_start: 0.8417 (mt0) cc_final: 0.8103 (mt0) REVERT: m 57 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8413 (tptm) REVERT: m 128 GLU cc_start: 0.7790 (OUTLIER) cc_final: 0.7496 (tm-30) REVERT: R 20 ASP cc_start: 0.8045 (t0) cc_final: 0.7744 (t0) REVERT: R 33 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8135 (tttm) REVERT: R 35 GLU cc_start: 0.8353 (OUTLIER) cc_final: 0.7594 (mm-30) REVERT: R 57 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.7949 (tmtm) REVERT: c 7 ARG cc_start: 0.5762 (OUTLIER) cc_final: 0.5384 (tpm170) REVERT: c 118 ASP cc_start: 0.8050 (t0) cc_final: 0.7693 (t0) REVERT: p 13 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7373 (mm-30) REVERT: p 96 ARG cc_start: 0.8012 (OUTLIER) cc_final: 0.7598 (ttt180) REVERT: g 87 GLN cc_start: 0.5769 (mm-40) cc_final: 0.5447 (mp10) REVERT: g 193 LYS cc_start: 0.5899 (OUTLIER) cc_final: 0.5367 (ptmm) REVERT: g 200 GLU cc_start: 0.6377 (tt0) cc_final: 0.6006 (tm-30) REVERT: g 204 ASN cc_start: 0.6990 (m-40) cc_final: 0.6364 (m110) REVERT: g 244 ASP cc_start: 0.7732 (t0) cc_final: 0.7524 (t70) REVERT: g 291 LEU cc_start: 0.8046 (mp) cc_final: 0.7723 (mp) REVERT: g 310 LYS cc_start: 0.7380 (mttm) cc_final: 0.7042 (mtpp) REVERT: d 21 GLU cc_start: 0.3931 (tp30) cc_final: 0.3489 (tp30) REVERT: d 49 ILE cc_start: 0.3992 (OUTLIER) cc_final: 0.3569 (tp) REVERT: d 56 GLU cc_start: 0.4881 (tt0) cc_final: 0.4629 (pp20) REVERT: d 70 ASN cc_start: 0.1856 (t0) cc_final: 0.1294 (p0) REVERT: d 244 ASP cc_start: 0.7371 (t0) cc_final: 0.6918 (m-30) REVERT: d 255 LYS cc_start: 0.7987 (OUTLIER) cc_final: 0.7575 (ttpp) REVERT: d 303 GLU cc_start: 0.6382 (mm-30) cc_final: 0.6113 (tp30) REVERT: d 321 LEU cc_start: 0.7300 (mt) cc_final: 0.7027 (mm) REVERT: d 326 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.6388 (mp0) REVERT: f 9 ASN cc_start: 0.7562 (p0) cc_final: 0.7183 (t0) REVERT: f 28 ILE cc_start: 0.7024 (mt) cc_final: 0.6719 (mt) REVERT: f 36 LYS cc_start: 0.5057 (OUTLIER) cc_final: 0.4722 (pmtt) REVERT: f 66 MET cc_start: 0.2964 (tpt) cc_final: 0.2325 (tpp) REVERT: f 152 LEU cc_start: 0.6135 (mt) cc_final: 0.5499 (tt) REVERT: f 185 LEU cc_start: 0.5337 (OUTLIER) cc_final: 0.5050 (mp) REVERT: f 202 ARG cc_start: 0.5880 (mtt-85) cc_final: 0.5016 (mtm110) REVERT: f 228 GLU cc_start: 0.6194 (OUTLIER) cc_final: 0.5310 (pp20) REVERT: f 302 PHE cc_start: 0.6795 (OUTLIER) cc_final: 0.6564 (m-80) REVERT: f 354 ILE cc_start: 0.7999 (OUTLIER) cc_final: 0.7792 (pt) REVERT: i 33 LYS cc_start: 0.8734 (OUTLIER) cc_final: 0.8225 (tttt) REVERT: i 57 LYS cc_start: 0.8723 (OUTLIER) cc_final: 0.8239 (tmtt) REVERT: e 35 GLU cc_start: 0.8513 (OUTLIER) cc_final: 0.7877 (mp0) REVERT: e 57 LYS cc_start: 0.8324 (OUTLIER) cc_final: 0.7518 (mtpt) REVERT: h 9 VAL cc_start: 0.8404 (OUTLIER) cc_final: 0.8159 (t) REVERT: h 31 GLN cc_start: 0.8354 (tt0) cc_final: 0.8139 (tm-30) REVERT: h 139 LEU cc_start: 0.7274 (OUTLIER) cc_final: 0.6829 (mt) REVERT: j 16 LYS cc_start: 0.8550 (OUTLIER) cc_final: 0.8312 (tttp) REVERT: j 31 GLN cc_start: 0.7643 (mm-40) cc_final: 0.7293 (mm-40) REVERT: j 104 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7459 (mt-10) outliers start: 619 outliers final: 373 residues processed: 1308 average time/residue: 1.4274 time to fit residues: 2510.2145 Evaluate side-chains 1241 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 494 poor density : 747 time to evaluate : 6.826 ------------------------------------------------------------------------------- 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 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 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 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 248 ILE Chi-restraints excluded: chain A residue 255 LYS Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 303 GLU 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 187 ASP Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 211 ILE Chi-restraints excluded: chain C residue 212 LYS 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 33 LYS Chi-restraints excluded: chain a residue 57 LYS 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 134 THR Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 LYS 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 28 ILE Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 65 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 160 VAL Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 200 GLU Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 217 ILE Chi-restraints excluded: chain V residue 221 ARG Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 227 THR Chi-restraints excluded: chain V residue 254 ARG 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 148 THR Chi-restraints excluded: chain M residue 182 TYR Chi-restraints excluded: chain M residue 191 ILE Chi-restraints excluded: chain M residue 202 ARG 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 303 GLU 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 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 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 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 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 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 13 GLU Chi-restraints excluded: chain n residue 75 ARG 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 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 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 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 320 THR Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain N residue 14 GLU Chi-restraints excluded: chain N residue 17 THR 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 112 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 306 LYS 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 36 LYS 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 160 VAL 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 256 VAL Chi-restraints excluded: chain T residue 302 PHE 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 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 69 SER Chi-restraints excluded: chain Z residue 7 ARG Chi-restraints excluded: chain Z residue 9 VAL 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 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 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 286 LEU Chi-restraints excluded: chain I residue 310 LYS Chi-restraints excluded: chain I residue 318 TYR 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 38 LEU 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 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 248 ILE Chi-restraints excluded: chain F residue 255 LYS 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 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 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 187 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 211 ILE Chi-restraints excluded: chain H residue 212 LYS 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 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 33 LYS 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 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 28 ILE Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 65 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 200 GLU 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 227 THR Chi-restraints excluded: chain X residue 254 ARG 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 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 152 LEU Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 202 ARG 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 293 GLU Chi-restraints excluded: chain O residue 296 SER Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 303 GLU 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 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 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 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 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 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 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 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 245 THR Chi-restraints excluded: chain g residue 266 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 17 THR 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 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 306 LYS 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 36 LYS Chi-restraints excluded: chain f residue 77 VAL Chi-restraints excluded: chain f residue 80 ILE 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 212 LYS 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 302 PHE Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain f residue 354 ILE 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 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 29 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 9 VAL 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 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 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 572 optimal weight: 0.5980 chunk 369 optimal weight: 3.9990 chunk 552 optimal weight: 30.0000 chunk 278 optimal weight: 0.3980 chunk 181 optimal weight: 6.9990 chunk 179 optimal weight: 30.0000 chunk 588 optimal weight: 3.9990 chunk 630 optimal weight: 2.9990 chunk 457 optimal weight: 9.9990 chunk 86 optimal weight: 20.0000 chunk 727 optimal weight: 0.5980 overall best weight: 1.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 116 ASN b 53 ASN b 84 ASN V 178 GLN W 178 GLN Q 46 GLN L 84 ASN X 178 GLN f 44 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7712 moved from start: 0.2609 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 77358 Z= 0.150 Angle : 0.529 10.358 104184 Z= 0.288 Chirality : 0.043 0.192 12330 Planarity : 0.003 0.055 13044 Dihedral : 5.913 59.545 10402 Min Nonbonded Distance : 2.470 Molprobity Statistics. All-atom Clashscore : 4.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.90 % Favored : 96.10 % Rotamer: Outliers : 5.21 % Allowed : 25.09 % Favored : 69.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.08), residues: 9636 helix: 1.46 (0.10), residues: 2670 sheet: -0.22 (0.11), residues: 1998 loop : -1.62 (0.08), residues: 4968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP Q 119 HIS 0.005 0.001 HIS T 44 PHE 0.029 0.001 PHE S 146 TYR 0.028 0.001 TYR g 60 ARG 0.008 0.000 ARG M 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 1243 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 443 poor density : 800 time to evaluate : 6.978 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 30 MET cc_start: 0.6901 (ttp) cc_final: 0.6468 (ttp) REVERT: D 43 ILE cc_start: 0.5309 (mt) cc_final: 0.5016 (mp) REVERT: D 149 GLU cc_start: 0.5480 (mm-30) cc_final: 0.5057 (mp0) REVERT: D 194 MET cc_start: 0.5681 (ttt) cc_final: 0.5105 (ttm) REVERT: D 202 ARG cc_start: 0.5810 (mtp85) cc_final: 0.5357 (mtp85) REVERT: D 353 GLU cc_start: 0.7495 (OUTLIER) cc_final: 0.6959 (mt-10) REVERT: A 30 MET cc_start: 0.4781 (OUTLIER) cc_final: 0.2839 (mmm) REVERT: A 125 ASP cc_start: 0.6406 (t70) cc_final: 0.6083 (t70) REVERT: A 248 ILE cc_start: 0.7718 (OUTLIER) cc_final: 0.7466 (mp) REVERT: C 66 MET cc_start: 0.4706 (ptm) cc_final: 0.4371 (tpp) REVERT: C 85 ASP cc_start: 0.4294 (OUTLIER) cc_final: 0.3793 (t70) REVERT: C 212 LYS cc_start: 0.6929 (OUTLIER) cc_final: 0.6556 (mttt) REVERT: a 31 GLN cc_start: 0.8203 (tt0) cc_final: 0.7925 (mt0) REVERT: a 57 LYS cc_start: 0.8539 (OUTLIER) cc_final: 0.8332 (tptm) REVERT: B 16 GLU cc_start: 0.8993 (mt-10) cc_final: 0.8775 (mt-10) REVERT: B 24 VAL cc_start: 0.8442 (OUTLIER) cc_final: 0.7651 (t) REVERT: B 29 LYS cc_start: 0.8687 (OUTLIER) cc_final: 0.8486 (mtmm) REVERT: B 35 GLU cc_start: 0.8210 (OUTLIER) cc_final: 0.7421 (mm-30) REVERT: E 7 ARG cc_start: 0.6106 (OUTLIER) cc_final: 0.5700 (ttt90) REVERT: b 131 GLU cc_start: 0.4850 (mm-30) cc_final: 0.4403 (mt-10) REVERT: V 15 LEU cc_start: 0.6824 (tp) cc_final: 0.6291 (mm) REVERT: V 65 LEU cc_start: 0.7422 (OUTLIER) cc_final: 0.7026 (mm) REVERT: V 141 GLU cc_start: 0.6768 (OUTLIER) cc_final: 0.6222 (mp0) REVERT: V 166 ARG cc_start: 0.5892 (tpt90) cc_final: 0.5621 (tpt90) REVERT: V 200 GLU cc_start: 0.6000 (OUTLIER) cc_final: 0.5668 (tm-30) REVERT: V 204 ASN cc_start: 0.7179 (m-40) cc_final: 0.6759 (m110) REVERT: V 316 LEU cc_start: 0.6330 (OUTLIER) cc_final: 0.6115 (mt) REVERT: V 338 LYS cc_start: 0.8171 (tttt) cc_final: 0.7908 (tttp) REVERT: M 31 VAL cc_start: 0.4945 (OUTLIER) cc_final: 0.4354 (m) REVERT: M 79 VAL cc_start: 0.3263 (t) cc_final: 0.2917 (m) REVERT: M 80 ILE cc_start: 0.3726 (OUTLIER) cc_final: 0.3397 (tt) REVERT: M 146 PHE cc_start: 0.5589 (t80) cc_final: 0.5279 (t80) REVERT: M 213 GLU cc_start: 0.3503 (OUTLIER) cc_final: 0.2917 (tm-30) REVERT: M 228 GLU cc_start: 0.6350 (tp30) cc_final: 0.5995 (tt0) REVERT: S 23 SER cc_start: 0.2517 (OUTLIER) cc_final: 0.2182 (t) REVERT: S 30 MET cc_start: 0.3765 (tpt) cc_final: 0.3235 (tpt) REVERT: S 32 LEU cc_start: 0.4881 (mp) cc_final: 0.4384 (mm) REVERT: S 140 HIS cc_start: 0.6314 (t-90) cc_final: 0.5959 (t70) REVERT: S 166 ARG cc_start: 0.5505 (OUTLIER) cc_final: 0.2459 (tmt170) REVERT: S 244 ASP cc_start: 0.7252 (OUTLIER) cc_final: 0.6891 (t0) REVERT: S 303 GLU cc_start: 0.6783 (mm-30) cc_final: 0.6351 (mp0) REVERT: S 340 LYS cc_start: 0.8254 (tptt) cc_final: 0.8010 (mtpt) REVERT: k 20 ASP cc_start: 0.8283 (t70) cc_final: 0.7836 (t0) REVERT: k 31 GLN cc_start: 0.8294 (mt0) cc_final: 0.7912 (mt0) REVERT: k 57 LYS cc_start: 0.8672 (OUTLIER) cc_final: 0.8259 (tptm) REVERT: k 128 GLU cc_start: 0.7687 (tt0) cc_final: 0.7388 (tm-30) REVERT: k 139 LEU cc_start: 0.7373 (OUTLIER) cc_final: 0.6983 (mp) REVERT: P 20 ASP cc_start: 0.8156 (t0) cc_final: 0.7837 (t0) REVERT: P 24 VAL cc_start: 0.8252 (OUTLIER) cc_final: 0.7582 (t) REVERT: P 33 LYS cc_start: 0.8441 (OUTLIER) cc_final: 0.8139 (tttm) REVERT: P 35 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.7968 (mp0) REVERT: Y 7 ARG cc_start: 0.5696 (OUTLIER) cc_final: 0.5231 (tpm170) REVERT: Y 118 ASP cc_start: 0.7741 (t0) cc_final: 0.7308 (t0) REVERT: n 13 GLU cc_start: 0.7921 (OUTLIER) cc_final: 0.7509 (mm-30) REVERT: n 96 ARG cc_start: 0.7866 (OUTLIER) cc_final: 0.7476 (ttt180) REVERT: W 87 GLN cc_start: 0.5733 (mm-40) cc_final: 0.5460 (mp10) REVERT: W 166 ARG cc_start: 0.5886 (tpt90) cc_final: 0.5674 (tpt90) REVERT: W 193 LYS cc_start: 0.5628 (OUTLIER) cc_final: 0.5201 (tmtm) REVERT: W 194 MET cc_start: 0.5778 (ttt) cc_final: 0.4943 (ttm) REVERT: W 200 GLU cc_start: 0.6210 (tt0) cc_final: 0.5852 (tm-30) REVERT: W 204 ASN cc_start: 0.6815 (m-40) cc_final: 0.6157 (m110) REVERT: W 299 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7770 (pm20) REVERT: W 346 GLU cc_start: 0.7205 (mt-10) cc_final: 0.6993 (mt-10) REVERT: N 21 GLU cc_start: 0.3974 (tp30) cc_final: 0.3550 (tp30) REVERT: N 49 ILE cc_start: 0.4120 (OUTLIER) cc_final: 0.3758 (tp) REVERT: N 70 ASN cc_start: 0.2329 (t0) cc_final: 0.1513 (p0) REVERT: N 143 ILE cc_start: 0.5831 (OUTLIER) cc_final: 0.5302 (tp) REVERT: N 244 ASP cc_start: 0.7352 (t0) cc_final: 0.6835 (m-30) REVERT: N 255 LYS cc_start: 0.8037 (OUTLIER) cc_final: 0.7608 (tppp) REVERT: N 303 GLU cc_start: 0.6389 (mm-30) cc_final: 0.5867 (tp30) REVERT: N 306 LYS cc_start: 0.7531 (OUTLIER) cc_final: 0.6890 (ptpt) REVERT: N 321 LEU cc_start: 0.7309 (mt) cc_final: 0.7058 (mm) REVERT: T 28 ILE cc_start: 0.7179 (mt) cc_final: 0.6917 (mt) REVERT: T 36 LYS cc_start: 0.4837 (OUTLIER) cc_final: 0.4605 (pmtt) REVERT: T 65 LEU cc_start: 0.6251 (OUTLIER) cc_final: 0.5871 (tt) REVERT: T 103 MET cc_start: 0.5672 (ttt) cc_final: 0.5077 (ttp) REVERT: T 185 LEU cc_start: 0.5200 (OUTLIER) cc_final: 0.4913 (mp) REVERT: T 202 ARG cc_start: 0.5853 (mtt-85) cc_final: 0.5022 (mtm110) REVERT: T 228 GLU cc_start: 0.6116 (OUTLIER) cc_final: 0.5329 (pp20) REVERT: l 33 LYS cc_start: 0.8683 (OUTLIER) cc_final: 0.8128 (tttt) REVERT: l 39 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7614 (tp30) REVERT: l 57 LYS cc_start: 0.8545 (OUTLIER) cc_final: 0.8118 (tmtt) REVERT: Q 35 GLU cc_start: 0.8598 (OUTLIER) cc_final: 0.7941 (mp0) REVERT: Q 57 LYS cc_start: 0.8305 (OUTLIER) cc_final: 0.7490 (mtpt) REVERT: Z 9 VAL cc_start: 0.8358 (OUTLIER) cc_final: 0.8106 (t) REVERT: Z 31 GLN cc_start: 0.8329 (tt0) cc_final: 0.8126 (tt0) REVERT: o 16 LYS cc_start: 0.8440 (OUTLIER) cc_final: 0.8084 (tttp) REVERT: o 31 GLN cc_start: 0.7582 (mm-40) cc_final: 0.7295 (mm-40) REVERT: o 104 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7385 (mt-10) REVERT: I 30 MET cc_start: 0.7123 (ttp) cc_final: 0.6735 (ttp) REVERT: I 43 ILE cc_start: 0.5242 (mt) cc_final: 0.4912 (mp) REVERT: I 75 LEU cc_start: 0.6656 (tp) cc_final: 0.6260 (mp) REVERT: I 149 GLU cc_start: 0.5481 (mm-30) cc_final: 0.5052 (mp0) REVERT: I 194 MET cc_start: 0.5607 (ttt) cc_final: 0.5034 (ttm) REVERT: I 202 ARG cc_start: 0.5742 (mtp85) cc_final: 0.5284 (mtp85) REVERT: I 353 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.6960 (mt-10) REVERT: F 31 VAL cc_start: 0.4730 (OUTLIER) cc_final: 0.4198 (m) REVERT: F 248 ILE cc_start: 0.7737 (OUTLIER) cc_final: 0.7484 (mp) REVERT: H 212 LYS cc_start: 0.6929 (OUTLIER) cc_final: 0.6558 (mttt) REVERT: K 31 GLN cc_start: 0.8096 (tt0) cc_final: 0.7793 (mt0) REVERT: G 16 GLU cc_start: 0.8996 (mt-10) cc_final: 0.8776 (mt-10) REVERT: G 24 VAL cc_start: 0.8409 (OUTLIER) cc_final: 0.7661 (t) REVERT: G 35 GLU cc_start: 0.8223 (OUTLIER) cc_final: 0.7435 (mm-30) REVERT: J 7 ARG cc_start: 0.6106 (OUTLIER) cc_final: 0.5700 (ttt90) REVERT: L 131 GLU cc_start: 0.4845 (mm-30) cc_final: 0.4388 (mt-10) REVERT: X 15 LEU cc_start: 0.6777 (tp) cc_final: 0.6231 (mm) REVERT: X 65 LEU cc_start: 0.7334 (OUTLIER) cc_final: 0.6909 (mm) REVERT: X 141 GLU cc_start: 0.6785 (OUTLIER) cc_final: 0.6237 (mp0) REVERT: X 200 GLU cc_start: 0.6004 (OUTLIER) cc_final: 0.5674 (tm-30) REVERT: X 204 ASN cc_start: 0.7177 (m-40) cc_final: 0.6761 (m110) REVERT: X 316 LEU cc_start: 0.6317 (OUTLIER) cc_final: 0.6102 (mt) REVERT: X 338 LYS cc_start: 0.8080 (tttt) cc_final: 0.7829 (tttp) REVERT: O 31 VAL cc_start: 0.4946 (OUTLIER) cc_final: 0.4376 (m) REVERT: O 79 VAL cc_start: 0.3254 (t) cc_final: 0.2907 (m) REVERT: O 146 PHE cc_start: 0.5565 (t80) cc_final: 0.5314 (t80) REVERT: O 213 GLU cc_start: 0.3496 (OUTLIER) cc_final: 0.2911 (tm-30) REVERT: O 228 GLU cc_start: 0.6251 (tp30) cc_final: 0.6003 (tt0) REVERT: U 13 LYS cc_start: 0.7233 (OUTLIER) cc_final: 0.6828 (ttpt) REVERT: U 23 SER cc_start: 0.2483 (OUTLIER) cc_final: 0.2151 (t) REVERT: U 30 MET cc_start: 0.3972 (tpt) cc_final: 0.3468 (tpt) REVERT: U 32 LEU cc_start: 0.4872 (mp) cc_final: 0.4436 (mm) REVERT: U 65 LEU cc_start: 0.6005 (OUTLIER) cc_final: 0.5608 (mp) REVERT: U 303 GLU cc_start: 0.6786 (mm-30) cc_final: 0.6355 (mp0) REVERT: U 340 LYS cc_start: 0.8251 (tptt) cc_final: 0.8008 (mtpt) REVERT: m 20 ASP cc_start: 0.8284 (t70) cc_final: 0.7838 (t0) REVERT: m 31 GLN cc_start: 0.8326 (mt0) cc_final: 0.7957 (mt0) REVERT: m 57 LYS cc_start: 0.8681 (OUTLIER) cc_final: 0.8275 (tptm) REVERT: m 128 GLU cc_start: 0.7689 (tt0) cc_final: 0.7395 (tm-30) REVERT: m 139 LEU cc_start: 0.7362 (OUTLIER) cc_final: 0.6976 (mp) REVERT: R 20 ASP cc_start: 0.8171 (t0) cc_final: 0.7853 (t0) REVERT: R 24 VAL cc_start: 0.8126 (OUTLIER) cc_final: 0.7452 (t) REVERT: R 33 LYS cc_start: 0.8406 (OUTLIER) cc_final: 0.8049 (tttm) REVERT: R 35 GLU cc_start: 0.8296 (OUTLIER) cc_final: 0.7524 (mm-30) REVERT: c 7 ARG cc_start: 0.5678 (OUTLIER) cc_final: 0.5213 (tpm170) REVERT: c 118 ASP cc_start: 0.7716 (t0) cc_final: 0.7289 (t0) REVERT: p 13 GLU cc_start: 0.7923 (OUTLIER) cc_final: 0.7510 (mm-30) REVERT: p 96 ARG cc_start: 0.7869 (OUTLIER) cc_final: 0.7476 (ttt180) REVERT: g 87 GLN cc_start: 0.5721 (mm-40) cc_final: 0.5319 (mp10) REVERT: g 166 ARG cc_start: 0.6064 (tpt90) cc_final: 0.5764 (tpt90) REVERT: g 193 LYS cc_start: 0.5907 (OUTLIER) cc_final: 0.5358 (ptmm) REVERT: g 200 GLU cc_start: 0.6270 (tt0) cc_final: 0.5893 (tm-30) REVERT: g 202 ARG cc_start: 0.5620 (mtp85) cc_final: 0.5338 (mtp85) REVERT: g 204 ASN cc_start: 0.6975 (m-40) cc_final: 0.6309 (m110) REVERT: g 291 LEU cc_start: 0.7984 (mp) cc_final: 0.7724 (mp) REVERT: g 299 GLU cc_start: 0.8120 (OUTLIER) cc_final: 0.7780 (pm20) REVERT: g 346 GLU cc_start: 0.7207 (mt-10) cc_final: 0.7000 (mt-10) REVERT: d 21 GLU cc_start: 0.3765 (tp30) cc_final: 0.3372 (tp30) REVERT: d 49 ILE cc_start: 0.3985 (OUTLIER) cc_final: 0.3611 (tp) REVERT: d 70 ASN cc_start: 0.2029 (t0) cc_final: 0.1381 (p0) REVERT: d 143 ILE cc_start: 0.5828 (OUTLIER) cc_final: 0.5297 (tp) REVERT: d 244 ASP cc_start: 0.7352 (t0) cc_final: 0.6853 (m-30) REVERT: d 255 LYS cc_start: 0.8026 (OUTLIER) cc_final: 0.7593 (tppp) REVERT: d 303 GLU cc_start: 0.6399 (mm-30) cc_final: 0.5853 (tp30) REVERT: d 306 LYS cc_start: 0.7537 (OUTLIER) cc_final: 0.6860 (ptpt) REVERT: d 321 LEU cc_start: 0.7309 (mt) cc_final: 0.7047 (mm) REVERT: f 28 ILE cc_start: 0.7075 (mt) cc_final: 0.6776 (mt) REVERT: f 36 LYS cc_start: 0.5004 (OUTLIER) cc_final: 0.4761 (pmtt) REVERT: f 44 HIS cc_start: 0.5783 (m-70) cc_final: 0.5550 (m90) REVERT: f 66 MET cc_start: 0.2690 (tpt) cc_final: 0.2223 (tpp) REVERT: f 166 ARG cc_start: 0.5004 (OUTLIER) cc_final: 0.4771 (ttm-80) REVERT: f 185 LEU cc_start: 0.5233 (OUTLIER) cc_final: 0.4989 (mp) REVERT: f 202 ARG cc_start: 0.5853 (mtt-85) cc_final: 0.5029 (mtm110) REVERT: f 212 LYS cc_start: 0.6875 (OUTLIER) cc_final: 0.6448 (mttt) REVERT: f 228 GLU cc_start: 0.6115 (OUTLIER) cc_final: 0.5323 (pp20) REVERT: f 354 ILE cc_start: 0.7909 (OUTLIER) cc_final: 0.7707 (pt) REVERT: i 33 LYS cc_start: 0.8684 (OUTLIER) cc_final: 0.8118 (tttt) REVERT: i 39 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7614 (tp30) REVERT: i 57 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8095 (tmtt) REVERT: e 35 GLU cc_start: 0.8475 (OUTLIER) cc_final: 0.7831 (mp0) REVERT: e 57 LYS cc_start: 0.8311 (OUTLIER) cc_final: 0.7501 (mtpt) REVERT: h 9 VAL cc_start: 0.8378 (OUTLIER) cc_final: 0.8130 (t) REVERT: h 71 MET cc_start: 0.8775 (mmm) cc_final: 0.8352 (mmm) REVERT: j 16 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.8078 (tttp) REVERT: j 31 GLN cc_start: 0.7595 (mm-40) cc_final: 0.7312 (mm-40) REVERT: j 104 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.7403 (mt-10) outliers start: 443 outliers final: 236 residues processed: 1174 average time/residue: 1.5128 time to fit residues: 2367.4069 Evaluate side-chains 1075 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 751 time to evaluate : 6.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 211 ILE 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 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 311 SER Chi-restraints excluded: chain A residue 319 MET Chi-restraints excluded: chain A residue 347 ASP 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 121 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 212 LYS 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 4 MET Chi-restraints excluded: chain a residue 24 VAL Chi-restraints excluded: chain a residue 57 LYS Chi-restraints excluded: chain a residue 68 SER Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 LYS 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 b residue 1 MET Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 28 ILE Chi-restraints excluded: chain V residue 40 LEU Chi-restraints excluded: chain V residue 65 LEU Chi-restraints excluded: chain V residue 118 ILE Chi-restraints excluded: chain V residue 141 GLU Chi-restraints excluded: chain V residue 200 GLU Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 223 VAL 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 80 ILE Chi-restraints excluded: chain M residue 88 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 213 GLU 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 347 ASP Chi-restraints excluded: chain S residue 23 SER 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 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 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 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 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 Y residue 7 ARG Chi-restraints excluded: chain Y residue 34 MET Chi-restraints excluded: chain Y residue 61 SER Chi-restraints excluded: chain n residue 13 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 25 ARG 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 193 LYS Chi-restraints excluded: chain W residue 223 VAL 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 38 LEU Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 49 ILE 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 306 LYS Chi-restraints excluded: chain N residue 331 SER Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 36 LYS Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 121 LEU Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 161 ASP 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 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 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 7 ARG Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 51 THR Chi-restraints excluded: chain Z residue 59 LYS 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 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 193 LYS Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL 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 38 LEU Chi-restraints excluded: chain F residue 143 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 248 ILE Chi-restraints excluded: chain F residue 298 VAL Chi-restraints excluded: chain F residue 311 SER Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 36 LYS Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 77 VAL Chi-restraints excluded: chain H residue 110 ASP 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 195 THR Chi-restraints excluded: chain H residue 212 LYS 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 68 SER 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 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 L residue 1 MET 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 65 LEU 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 200 GLU Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 223 VAL 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 143 ILE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 213 GLU Chi-restraints excluded: chain O residue 251 SER Chi-restraints excluded: chain O residue 298 VAL 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 65 LEU Chi-restraints excluded: chain U residue 66 MET Chi-restraints excluded: chain U residue 93 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 227 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 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 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 c residue 7 ARG Chi-restraints excluded: chain c residue 34 MET Chi-restraints excluded: chain c residue 61 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 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 193 LYS Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 266 THR Chi-restraints excluded: chain g residue 298 VAL Chi-restraints excluded: chain g residue 299 GLU 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 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 97 GLU Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 148 THR 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 306 LYS Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 36 LYS 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 161 ASP 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 256 VAL Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain f residue 354 ILE 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 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 57 LYS Chi-restraints excluded: chain h residue 7 ARG Chi-restraints excluded: chain h residue 9 VAL Chi-restraints excluded: chain h residue 51 THR Chi-restraints excluded: chain h residue 59 LYS Chi-restraints excluded: chain j residue 1 MET Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 104 GLU 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 841 optimal weight: 20.0000 chunk 886 optimal weight: 30.0000 chunk 808 optimal weight: 7.9990 chunk 862 optimal weight: 9.9990 chunk 518 optimal weight: 10.0000 chunk 375 optimal weight: 0.9980 chunk 677 optimal weight: 20.0000 chunk 264 optimal weight: 9.9990 chunk 779 optimal weight: 0.0870 chunk 815 optimal weight: 20.0000 chunk 859 optimal weight: 7.9990 overall best weight: 5.4164 ------------------------------------------------------------------------------- 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 S 70 ASN F 116 ASN L 53 ASN L 84 ASN X 178 GLN U 70 ASN g 178 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7755 moved from start: 0.2754 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= 0.284 Angle : 0.656 12.272 104184 Z= 0.356 Chirality : 0.047 0.192 12330 Planarity : 0.004 0.085 13044 Dihedral : 6.252 59.684 10376 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.43 % Favored : 95.57 % Rotamer: Outliers : 5.33 % Allowed : 25.44 % Favored : 69.23 % 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: -0.84 (0.08), residues: 9636 helix: 1.14 (0.10), residues: 2670 sheet: -0.22 (0.11), residues: 1884 loop : -1.69 (0.08), residues: 5082 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP Q 119 HIS 0.007 0.002 HIS d 250 PHE 0.028 0.002 PHE S 146 TYR 0.034 0.002 TYR W 60 ARG 0.008 0.001 ARG H 166 *********************** 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 1206 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 453 poor density : 753 time to evaluate : 6.786 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 30 MET cc_start: 0.7003 (ttp) cc_final: 0.6649 (ttp) REVERT: D 43 ILE cc_start: 0.5316 (mt) cc_final: 0.4935 (mp) REVERT: D 75 LEU cc_start: 0.6744 (tp) cc_final: 0.6279 (mp) REVERT: D 149 GLU cc_start: 0.5707 (mm-30) cc_final: 0.5231 (mp0) REVERT: D 194 MET cc_start: 0.5671 (ttt) cc_final: 0.5149 (ttm) REVERT: D 202 ARG cc_start: 0.5788 (mtp85) cc_final: 0.5348 (mtp85) REVERT: D 353 GLU cc_start: 0.7508 (OUTLIER) cc_final: 0.6983 (mp0) REVERT: D 354 ILE cc_start: 0.7589 (OUTLIER) cc_final: 0.7347 (pp) REVERT: A 30 MET cc_start: 0.4762 (OUTLIER) cc_final: 0.3410 (mmm) REVERT: A 125 ASP cc_start: 0.6306 (t70) cc_final: 0.5864 (m-30) REVERT: A 248 ILE cc_start: 0.7894 (OUTLIER) cc_final: 0.7633 (mp) REVERT: A 303 GLU cc_start: 0.6973 (OUTLIER) cc_final: 0.6226 (tp30) REVERT: C 44 HIS cc_start: 0.5148 (m170) cc_final: 0.4936 (m90) REVERT: C 66 MET cc_start: 0.4795 (ptm) cc_final: 0.4364 (tpp) REVERT: C 85 ASP cc_start: 0.4424 (OUTLIER) cc_final: 0.3908 (t70) REVERT: C 152 LEU cc_start: 0.6092 (mt) cc_final: 0.5810 (mt) REVERT: C 209 ILE cc_start: 0.7293 (OUTLIER) cc_final: 0.6729 (pp) REVERT: C 212 LYS cc_start: 0.6993 (OUTLIER) cc_final: 0.6568 (mttt) REVERT: a 31 GLN cc_start: 0.8245 (tt0) cc_final: 0.7962 (mt0) REVERT: a 57 LYS cc_start: 0.8607 (OUTLIER) cc_final: 0.8395 (tptm) REVERT: B 16 GLU cc_start: 0.9011 (mt-10) cc_final: 0.8783 (mt-10) REVERT: B 24 VAL cc_start: 0.8663 (OUTLIER) cc_final: 0.7796 (t) REVERT: B 29 LYS cc_start: 0.8719 (OUTLIER) cc_final: 0.8406 (mtmm) REVERT: B 35 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7429 (mm-30) REVERT: B 120 GLU cc_start: 0.8798 (OUTLIER) cc_final: 0.7842 (tm-30) REVERT: E 7 ARG cc_start: 0.6114 (OUTLIER) cc_final: 0.5416 (tpm170) REVERT: b 131 GLU cc_start: 0.4982 (mm-30) cc_final: 0.4554 (mt-10) REVERT: V 15 LEU cc_start: 0.6893 (tp) cc_final: 0.6270 (mm) REVERT: V 141 GLU cc_start: 0.6943 (OUTLIER) cc_final: 0.6412 (mp0) REVERT: V 200 GLU cc_start: 0.5754 (OUTLIER) cc_final: 0.5303 (tm-30) REVERT: V 204 ASN cc_start: 0.7099 (m-40) cc_final: 0.6646 (m110) REVERT: V 316 LEU cc_start: 0.6296 (OUTLIER) cc_final: 0.6038 (mt) REVERT: V 338 LYS cc_start: 0.8196 (tttt) cc_final: 0.7791 (tttp) REVERT: M 31 VAL cc_start: 0.4868 (OUTLIER) cc_final: 0.4315 (m) REVERT: M 79 VAL cc_start: 0.3411 (t) cc_final: 0.3106 (m) REVERT: M 146 PHE cc_start: 0.5608 (t80) cc_final: 0.5368 (t80) REVERT: M 213 GLU cc_start: 0.3416 (OUTLIER) cc_final: 0.2834 (tm-30) REVERT: M 248 ILE cc_start: 0.7907 (OUTLIER) cc_final: 0.7447 (mm) REVERT: M 326 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.6043 (mp0) REVERT: S 30 MET cc_start: 0.3930 (tpt) cc_final: 0.3118 (tpt) REVERT: S 87 GLN cc_start: 0.5995 (mt0) cc_final: 0.5753 (mp10) REVERT: S 96 LYS cc_start: 0.5129 (mppt) cc_final: 0.4769 (tppt) REVERT: S 162 GLU cc_start: 0.5377 (mt-10) cc_final: 0.5035 (mm-30) REVERT: S 166 ARG cc_start: 0.5620 (OUTLIER) cc_final: 0.2634 (tmt170) REVERT: S 244 ASP cc_start: 0.7351 (OUTLIER) cc_final: 0.6991 (t0) REVERT: S 254 ARG cc_start: 0.7780 (tpp-160) cc_final: 0.7533 (tpp-160) REVERT: S 303 GLU cc_start: 0.6806 (mm-30) cc_final: 0.6375 (mp0) REVERT: S 340 LYS cc_start: 0.8203 (tptt) cc_final: 0.7911 (mtpt) REVERT: k 20 ASP cc_start: 0.8249 (t70) cc_final: 0.7721 (t0) REVERT: k 31 GLN cc_start: 0.8376 (mt0) cc_final: 0.8064 (mt0) REVERT: k 57 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8152 (mmtt) REVERT: k 128 GLU cc_start: 0.7785 (tt0) cc_final: 0.7477 (tm-30) REVERT: P 20 ASP cc_start: 0.8025 (t0) cc_final: 0.7708 (t0) REVERT: P 33 LYS cc_start: 0.8430 (OUTLIER) cc_final: 0.8124 (tttm) REVERT: P 35 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.7591 (mm-30) REVERT: Y 7 ARG cc_start: 0.5772 (OUTLIER) cc_final: 0.5378 (tpm170) REVERT: Y 118 ASP cc_start: 0.8080 (t0) cc_final: 0.7715 (t0) REVERT: n 13 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7467 (mm-30) REVERT: n 96 ARG cc_start: 0.7983 (OUTLIER) cc_final: 0.7577 (ttt180) REVERT: W 87 GLN cc_start: 0.5748 (mm-40) cc_final: 0.5315 (mp10) REVERT: W 166 ARG cc_start: 0.5851 (tpt90) cc_final: 0.5567 (tpt90) REVERT: W 200 GLU cc_start: 0.6269 (tt0) cc_final: 0.5950 (tm-30) REVERT: W 204 ASN cc_start: 0.6754 (m-40) cc_final: 0.6252 (m110) REVERT: N 21 GLU cc_start: 0.3911 (tp30) cc_final: 0.3432 (tp30) REVERT: N 49 ILE cc_start: 0.4105 (OUTLIER) cc_final: 0.3738 (tp) REVERT: N 70 ASN cc_start: 0.2248 (t0) cc_final: 0.1398 (p0) REVERT: N 103 MET cc_start: 0.4697 (ttp) cc_final: 0.3326 (tpp) REVERT: N 187 ASP cc_start: 0.4434 (m-30) cc_final: 0.3913 (m-30) REVERT: N 244 ASP cc_start: 0.7382 (t0) cc_final: 0.6934 (m-30) REVERT: N 255 LYS cc_start: 0.7929 (OUTLIER) cc_final: 0.7521 (ttpp) REVERT: N 303 GLU cc_start: 0.6390 (mm-30) cc_final: 0.6127 (tp30) REVERT: N 321 LEU cc_start: 0.7292 (mt) cc_final: 0.7020 (mm) REVERT: N 326 GLU cc_start: 0.7675 (OUTLIER) cc_final: 0.6195 (mp0) REVERT: T 28 ILE cc_start: 0.7183 (mt) cc_final: 0.6910 (mt) REVERT: T 36 LYS cc_start: 0.4937 (OUTLIER) cc_final: 0.4679 (pmtt) REVERT: T 65 LEU cc_start: 0.6314 (OUTLIER) cc_final: 0.5910 (tt) REVERT: T 103 MET cc_start: 0.5584 (ttt) cc_final: 0.5015 (ttp) REVERT: T 152 LEU cc_start: 0.6129 (mt) cc_final: 0.5502 (tt) REVERT: T 185 LEU cc_start: 0.5310 (OUTLIER) cc_final: 0.5017 (mp) REVERT: T 228 GLU cc_start: 0.6255 (OUTLIER) cc_final: 0.5345 (pp20) REVERT: l 33 LYS cc_start: 0.8675 (OUTLIER) cc_final: 0.8159 (tttt) REVERT: l 57 LYS cc_start: 0.8648 (OUTLIER) cc_final: 0.8154 (tmtt) REVERT: Q 35 GLU cc_start: 0.8453 (OUTLIER) cc_final: 0.7790 (mp0) REVERT: Q 57 LYS cc_start: 0.8323 (OUTLIER) cc_final: 0.7512 (mtpt) REVERT: Z 9 VAL cc_start: 0.8445 (OUTLIER) cc_final: 0.8197 (t) REVERT: Z 31 GLN cc_start: 0.8356 (tt0) cc_final: 0.8136 (tm-30) REVERT: o 16 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.8294 (tttp) REVERT: o 31 GLN cc_start: 0.7610 (mm-40) cc_final: 0.7259 (mm-40) REVERT: o 104 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.7448 (mt-10) REVERT: I 30 MET cc_start: 0.7065 (ttp) cc_final: 0.6753 (ttp) REVERT: I 43 ILE cc_start: 0.5326 (mt) cc_final: 0.4947 (mp) REVERT: I 75 LEU cc_start: 0.6783 (tp) cc_final: 0.6342 (mp) REVERT: I 149 GLU cc_start: 0.5703 (mm-30) cc_final: 0.5222 (mp0) REVERT: I 194 MET cc_start: 0.5601 (ttt) cc_final: 0.5102 (ttm) REVERT: I 202 ARG cc_start: 0.5791 (mtp85) cc_final: 0.5482 (mtp85) REVERT: I 353 GLU cc_start: 0.7434 (OUTLIER) cc_final: 0.6924 (mt-10) REVERT: F 221 ARG cc_start: 0.6255 (ttt90) cc_final: 0.6020 (tpp-160) REVERT: F 248 ILE cc_start: 0.7906 (OUTLIER) cc_final: 0.7645 (mp) REVERT: F 303 GLU cc_start: 0.7058 (OUTLIER) cc_final: 0.6244 (tp30) REVERT: H 44 HIS cc_start: 0.5279 (m170) cc_final: 0.5057 (m90) REVERT: H 87 GLN cc_start: 0.6271 (mm110) cc_final: 0.5844 (mt0) REVERT: H 209 ILE cc_start: 0.7305 (OUTLIER) cc_final: 0.6743 (pp) REVERT: H 212 LYS cc_start: 0.6993 (OUTLIER) cc_final: 0.6574 (mttt) REVERT: K 31 GLN cc_start: 0.8139 (tt0) cc_final: 0.7830 (mt0) REVERT: G 16 GLU cc_start: 0.9017 (mt-10) cc_final: 0.8794 (mt-10) REVERT: G 24 VAL cc_start: 0.8667 (OUTLIER) cc_final: 0.7821 (t) REVERT: G 35 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7427 (mm-30) REVERT: G 120 GLU cc_start: 0.8798 (OUTLIER) cc_final: 0.7757 (tm-30) REVERT: J 7 ARG cc_start: 0.6059 (OUTLIER) cc_final: 0.5362 (tpm170) REVERT: L 131 GLU cc_start: 0.4979 (mm-30) cc_final: 0.4545 (mt-10) REVERT: X 15 LEU cc_start: 0.6884 (tp) cc_final: 0.6268 (mm) REVERT: X 66 MET cc_start: 0.5793 (mmm) cc_final: 0.5271 (mmt) REVERT: X 141 GLU cc_start: 0.6932 (OUTLIER) cc_final: 0.6404 (mp0) REVERT: X 200 GLU cc_start: 0.5760 (OUTLIER) cc_final: 0.5312 (tm-30) REVERT: X 204 ASN cc_start: 0.7055 (m-40) cc_final: 0.6650 (m110) REVERT: X 316 LEU cc_start: 0.6284 (OUTLIER) cc_final: 0.6030 (mt) REVERT: X 338 LYS cc_start: 0.8208 (tttt) cc_final: 0.7815 (tttp) REVERT: O 31 VAL cc_start: 0.4872 (OUTLIER) cc_final: 0.4325 (m) REVERT: O 79 VAL cc_start: 0.3427 (t) cc_final: 0.3110 (m) REVERT: O 146 PHE cc_start: 0.5571 (t80) cc_final: 0.5351 (t80) REVERT: O 213 GLU cc_start: 0.3418 (OUTLIER) cc_final: 0.2829 (tm-30) REVERT: O 248 ILE cc_start: 0.7934 (OUTLIER) cc_final: 0.7489 (mm) REVERT: O 326 GLU cc_start: 0.7666 (OUTLIER) cc_final: 0.6040 (mp0) REVERT: U 13 LYS cc_start: 0.7619 (OUTLIER) cc_final: 0.7217 (ttpt) REVERT: U 162 GLU cc_start: 0.5335 (mt-10) cc_final: 0.5019 (mm-30) REVERT: U 244 ASP cc_start: 0.7352 (OUTLIER) cc_final: 0.6851 (m-30) REVERT: U 254 ARG cc_start: 0.7771 (tpp-160) cc_final: 0.7523 (tpp-160) REVERT: U 303 GLU cc_start: 0.6805 (mm-30) cc_final: 0.6384 (mp0) REVERT: U 340 LYS cc_start: 0.8204 (tptt) cc_final: 0.7912 (mtpt) REVERT: m 20 ASP cc_start: 0.8250 (t70) cc_final: 0.7730 (t0) REVERT: m 31 GLN cc_start: 0.8421 (mt0) cc_final: 0.8117 (mt0) REVERT: m 57 LYS cc_start: 0.8792 (OUTLIER) cc_final: 0.8170 (mmtt) REVERT: m 128 GLU cc_start: 0.7788 (tt0) cc_final: 0.7487 (tm-30) REVERT: R 5 GLU cc_start: 0.7493 (mt-10) cc_final: 0.7044 (tt0) REVERT: R 20 ASP cc_start: 0.8035 (t0) cc_final: 0.7720 (t0) REVERT: R 33 LYS cc_start: 0.8415 (OUTLIER) cc_final: 0.8095 (tttm) REVERT: R 35 GLU cc_start: 0.8294 (OUTLIER) cc_final: 0.7541 (mm-30) REVERT: c 7 ARG cc_start: 0.5745 (OUTLIER) cc_final: 0.5362 (tpm170) REVERT: c 118 ASP cc_start: 0.8069 (t0) cc_final: 0.7706 (t0) REVERT: p 13 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7471 (mm-30) REVERT: p 96 ARG cc_start: 0.7987 (OUTLIER) cc_final: 0.7577 (ttt180) REVERT: p 102 LYS cc_start: 0.8755 (pttm) cc_final: 0.8365 (ttpt) REVERT: g 87 GLN cc_start: 0.5770 (mm-40) cc_final: 0.5334 (mp10) REVERT: g 200 GLU cc_start: 0.6359 (tt0) cc_final: 0.6000 (tm-30) REVERT: g 204 ASN cc_start: 0.6987 (m-40) cc_final: 0.6362 (m110) REVERT: g 291 LEU cc_start: 0.8092 (mp) cc_final: 0.7792 (mp) REVERT: d 3 ILE cc_start: 0.6024 (pt) cc_final: 0.5705 (pp) REVERT: d 21 GLU cc_start: 0.3737 (tp30) cc_final: 0.3331 (tp30) REVERT: d 31 VAL cc_start: 0.4583 (OUTLIER) cc_final: 0.4177 (m) REVERT: d 49 ILE cc_start: 0.3964 (OUTLIER) cc_final: 0.3578 (tp) REVERT: d 70 ASN cc_start: 0.2099 (t0) cc_final: 0.1428 (p0) REVERT: d 244 ASP cc_start: 0.7340 (t0) cc_final: 0.6950 (m-30) REVERT: d 255 LYS cc_start: 0.8000 (OUTLIER) cc_final: 0.7587 (ttpp) REVERT: d 303 GLU cc_start: 0.6394 (mm-30) cc_final: 0.6116 (tp30) REVERT: d 321 LEU cc_start: 0.7294 (mt) cc_final: 0.7004 (mm) REVERT: d 326 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.6208 (mp0) REVERT: f 9 ASN cc_start: 0.7470 (p0) cc_final: 0.7084 (t0) REVERT: f 28 ILE cc_start: 0.7135 (mt) cc_final: 0.6824 (mt) REVERT: f 36 LYS cc_start: 0.4949 (OUTLIER) cc_final: 0.4639 (pmtt) REVERT: f 44 HIS cc_start: 0.5780 (m-70) cc_final: 0.4754 (t70) REVERT: f 66 MET cc_start: 0.2972 (tpt) cc_final: 0.2338 (tpp) REVERT: f 152 LEU cc_start: 0.6077 (mt) cc_final: 0.5438 (tt) REVERT: f 185 LEU cc_start: 0.5277 (OUTLIER) cc_final: 0.4975 (mp) REVERT: f 202 ARG cc_start: 0.5848 (mtt-85) cc_final: 0.4999 (mtm110) REVERT: f 228 GLU cc_start: 0.6256 (OUTLIER) cc_final: 0.5349 (pp20) REVERT: f 302 PHE cc_start: 0.6821 (OUTLIER) cc_final: 0.6522 (m-80) REVERT: f 354 ILE cc_start: 0.8059 (OUTLIER) cc_final: 0.7820 (pt) REVERT: i 4 MET cc_start: 0.8135 (tmm) cc_final: 0.7353 (ttt) REVERT: i 33 LYS cc_start: 0.8677 (OUTLIER) cc_final: 0.8161 (tttt) REVERT: i 57 LYS cc_start: 0.8637 (OUTLIER) cc_final: 0.8131 (tmtt) REVERT: e 35 GLU cc_start: 0.8508 (OUTLIER) cc_final: 0.7881 (mp0) REVERT: h 9 VAL cc_start: 0.8442 (OUTLIER) cc_final: 0.8197 (t) REVERT: j 16 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8291 (tttp) REVERT: j 31 GLN cc_start: 0.7624 (mm-40) cc_final: 0.7275 (mm-40) REVERT: j 104 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7450 (mt-10) outliers start: 453 outliers final: 298 residues processed: 1151 average time/residue: 1.4240 time to fit residues: 2204.6430 Evaluate side-chains 1114 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 380 poor density : 734 time to evaluate : 6.763 ------------------------------------------------------------------------------- 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 211 ILE Chi-restraints excluded: chain D residue 223 VAL Chi-restraints excluded: chain D residue 286 LEU Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 354 ILE Chi-restraints excluded: chain A residue 30 MET Chi-restraints excluded: chain A residue 38 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 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 311 SER Chi-restraints excluded: chain A residue 319 MET Chi-restraints excluded: chain A residue 331 SER Chi-restraints excluded: chain A residue 347 ASP 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 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 209 ILE Chi-restraints excluded: chain C residue 211 ILE Chi-restraints excluded: chain C residue 212 LYS 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 57 LYS Chi-restraints excluded: chain a residue 68 SER Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 34 MET 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 b residue 1 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 134 VAL Chi-restraints excluded: chain b residue 139 LYS Chi-restraints excluded: chain V residue 28 ILE 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 160 VAL Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 200 GLU Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 223 VAL 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 80 ILE Chi-restraints excluded: chain M residue 88 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 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 93 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 190 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 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 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 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 n residue 13 GLU Chi-restraints excluded: chain n residue 75 ARG 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 107 VAL Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 193 LYS Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 298 VAL 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 38 LEU Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 49 ILE 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 306 LYS Chi-restraints excluded: chain N residue 311 SER 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 36 LYS Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 77 VAL 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 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 244 ASP 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 57 LYS Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 134 THR 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 Q residue 134 THR Chi-restraints excluded: chain Z residue 7 ARG Chi-restraints excluded: chain Z residue 9 VAL 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 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 193 LYS Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 32 LEU Chi-restraints excluded: chain F residue 38 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 248 ILE 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 331 SER Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 347 ASP Chi-restraints excluded: chain H residue 36 LYS 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 195 THR Chi-restraints excluded: chain H residue 209 ILE Chi-restraints excluded: chain H residue 211 ILE Chi-restraints excluded: chain H residue 212 LYS 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 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 68 SER 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 9 VAL Chi-restraints excluded: chain J residue 79 ILE Chi-restraints excluded: chain J residue 83 SER 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 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 160 VAL Chi-restraints excluded: chain X residue 193 LYS Chi-restraints excluded: chain X residue 200 GLU Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 223 VAL 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 80 ILE Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 152 LEU 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 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 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 66 MET Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 160 VAL 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 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 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 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 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 160 VAL Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 266 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 32 LEU 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 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 306 LYS 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 36 LYS Chi-restraints excluded: chain f residue 77 VAL 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 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 302 PHE Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain f residue 354 ILE 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 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain h residue 7 ARG Chi-restraints excluded: chain h residue 9 VAL 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 j residue 1 MET 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 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 566 optimal weight: 5.9990 chunk 911 optimal weight: 9.9990 chunk 556 optimal weight: 8.9990 chunk 432 optimal weight: 1.9990 chunk 633 optimal weight: 8.9990 chunk 956 optimal weight: 5.9990 chunk 880 optimal weight: 6.9990 chunk 761 optimal weight: 6.9990 chunk 79 optimal weight: 20.0000 chunk 588 optimal weight: 20.0000 chunk 466 optimal weight: 9.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 53 ASN b 84 ASN V 178 GLN L 84 ASN X 178 GLN g 178 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7755 moved from start: 0.2804 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 77358 Z= 0.291 Angle : 0.666 11.891 104184 Z= 0.361 Chirality : 0.047 0.201 12330 Planarity : 0.004 0.094 13044 Dihedral : 6.324 59.584 10376 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.68 % Favored : 95.32 % Rotamer: Outliers : 5.21 % Allowed : 25.61 % Favored : 69.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.96 (0.08), residues: 9636 helix: 1.01 (0.10), residues: 2670 sheet: -0.27 (0.11), residues: 1878 loop : -1.75 (0.08), residues: 5088 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 0.030 0.002 PHE S 146 TYR 0.031 0.002 TYR g 60 ARG 0.011 0.001 ARG H 166 ********************** 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 1187 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 443 poor density : 744 time to evaluate : 6.847 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 30 MET cc_start: 0.7059 (ttp) cc_final: 0.6690 (ttp) REVERT: D 43 ILE cc_start: 0.5603 (mt) cc_final: 0.5142 (mp) REVERT: D 75 LEU cc_start: 0.6747 (tp) cc_final: 0.6280 (mp) REVERT: D 149 GLU cc_start: 0.5775 (mm-30) cc_final: 0.5199 (mp0) REVERT: D 194 MET cc_start: 0.5653 (ttt) cc_final: 0.5131 (ttm) REVERT: D 202 ARG cc_start: 0.5787 (mtp85) cc_final: 0.5519 (mtp85) REVERT: D 353 GLU cc_start: 0.7458 (OUTLIER) cc_final: 0.6961 (mp0) REVERT: D 354 ILE cc_start: 0.7586 (OUTLIER) cc_final: 0.7343 (pp) REVERT: A 30 MET cc_start: 0.4897 (OUTLIER) cc_final: 0.2908 (mmm) REVERT: A 125 ASP cc_start: 0.6245 (t70) cc_final: 0.5859 (m-30) REVERT: A 248 ILE cc_start: 0.7898 (OUTLIER) cc_final: 0.7637 (mp) REVERT: A 303 GLU cc_start: 0.7051 (OUTLIER) cc_final: 0.6224 (tp30) REVERT: A 326 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.6235 (mp0) REVERT: C 66 MET cc_start: 0.5008 (ptm) cc_final: 0.4511 (tpp) REVERT: C 85 ASP cc_start: 0.4557 (OUTLIER) cc_final: 0.4042 (t70) REVERT: C 209 ILE cc_start: 0.7291 (OUTLIER) cc_final: 0.6720 (pp) REVERT: C 212 LYS cc_start: 0.6941 (OUTLIER) cc_final: 0.6518 (mttt) REVERT: a 31 GLN cc_start: 0.8244 (tt0) cc_final: 0.7978 (mt0) REVERT: a 57 LYS cc_start: 0.8610 (OUTLIER) cc_final: 0.8398 (tptm) REVERT: B 16 GLU cc_start: 0.9013 (mt-10) cc_final: 0.8782 (mt-10) REVERT: B 24 VAL cc_start: 0.8668 (OUTLIER) cc_final: 0.7832 (t) REVERT: B 29 LYS cc_start: 0.8734 (OUTLIER) cc_final: 0.8427 (mtmm) REVERT: B 35 GLU cc_start: 0.8201 (OUTLIER) cc_final: 0.7430 (mm-30) REVERT: B 120 GLU cc_start: 0.8806 (OUTLIER) cc_final: 0.7861 (tm-30) REVERT: E 7 ARG cc_start: 0.6065 (OUTLIER) cc_final: 0.5367 (tpm170) REVERT: b 16 LYS cc_start: 0.8339 (OUTLIER) cc_final: 0.7863 (tttp) REVERT: b 95 ASP cc_start: 0.6356 (p0) cc_final: 0.5815 (m-30) REVERT: b 131 GLU cc_start: 0.4987 (mm-30) cc_final: 0.4571 (mt-10) REVERT: V 15 LEU cc_start: 0.6931 (tp) cc_final: 0.6331 (mm) REVERT: V 66 MET cc_start: 0.5900 (mmm) cc_final: 0.5311 (mmt) REVERT: V 141 GLU cc_start: 0.6805 (OUTLIER) cc_final: 0.6294 (mp0) REVERT: V 166 ARG cc_start: 0.6087 (tpt90) cc_final: 0.5847 (tpt90) REVERT: V 200 GLU cc_start: 0.5934 (OUTLIER) cc_final: 0.5481 (tm-30) REVERT: V 204 ASN cc_start: 0.7058 (m-40) cc_final: 0.6653 (m110) REVERT: V 316 LEU cc_start: 0.6308 (OUTLIER) cc_final: 0.6052 (mt) REVERT: V 338 LYS cc_start: 0.8205 (tttt) cc_final: 0.7796 (tttp) REVERT: M 3 ILE cc_start: 0.5776 (OUTLIER) cc_final: 0.5561 (pp) REVERT: M 31 VAL cc_start: 0.4844 (OUTLIER) cc_final: 0.4222 (m) REVERT: M 79 VAL cc_start: 0.3407 (t) cc_final: 0.3095 (m) REVERT: M 103 MET cc_start: 0.4928 (ttt) cc_final: 0.4657 (ttt) REVERT: M 146 PHE cc_start: 0.5605 (t80) cc_final: 0.5366 (t80) REVERT: M 213 GLU cc_start: 0.3387 (OUTLIER) cc_final: 0.2767 (tm-30) REVERT: M 248 ILE cc_start: 0.7915 (OUTLIER) cc_final: 0.7458 (mm) REVERT: M 326 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.5766 (mp0) REVERT: S 87 GLN cc_start: 0.6096 (mt0) cc_final: 0.5849 (mp10) REVERT: S 96 LYS cc_start: 0.5117 (mppt) cc_final: 0.4767 (tppt) REVERT: S 162 GLU cc_start: 0.5342 (mt-10) cc_final: 0.5062 (mm-30) REVERT: S 244 ASP cc_start: 0.7358 (OUTLIER) cc_final: 0.6993 (t0) REVERT: S 254 ARG cc_start: 0.7683 (tpp-160) cc_final: 0.7347 (tpp-160) REVERT: S 303 GLU cc_start: 0.6771 (mm-30) cc_final: 0.6355 (mp0) REVERT: S 340 LYS cc_start: 0.8279 (tptt) cc_final: 0.8022 (mtpt) REVERT: k 20 ASP cc_start: 0.8245 (t70) cc_final: 0.7720 (t0) REVERT: k 31 GLN cc_start: 0.8346 (mt0) cc_final: 0.8031 (mt0) REVERT: k 57 LYS cc_start: 0.8770 (OUTLIER) cc_final: 0.8375 (tptm) REVERT: k 128 GLU cc_start: 0.7785 (OUTLIER) cc_final: 0.7484 (tm-30) REVERT: P 20 ASP cc_start: 0.8032 (t0) cc_final: 0.7717 (t0) REVERT: P 33 LYS cc_start: 0.8429 (OUTLIER) cc_final: 0.8108 (tttm) REVERT: P 35 GLU cc_start: 0.8357 (OUTLIER) cc_final: 0.7582 (mm-30) REVERT: Y 7 ARG cc_start: 0.5732 (OUTLIER) cc_final: 0.5360 (tpm170) REVERT: Y 118 ASP cc_start: 0.7920 (t0) cc_final: 0.7546 (t0) REVERT: n 13 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7474 (mm-30) REVERT: n 96 ARG cc_start: 0.7991 (OUTLIER) cc_final: 0.7578 (ttt180) REVERT: W 87 GLN cc_start: 0.5753 (mm-40) cc_final: 0.5303 (mp10) REVERT: W 200 GLU cc_start: 0.6272 (tt0) cc_final: 0.5955 (tm-30) REVERT: W 204 ASN cc_start: 0.6742 (m-40) cc_final: 0.6250 (m110) REVERT: N 21 GLU cc_start: 0.3927 (tp30) cc_final: 0.3456 (tp30) REVERT: N 49 ILE cc_start: 0.4076 (OUTLIER) cc_final: 0.3721 (tp) REVERT: N 70 ASN cc_start: 0.2253 (t0) cc_final: 0.1410 (p0) REVERT: N 103 MET cc_start: 0.5441 (ttp) cc_final: 0.5230 (tmm) REVERT: N 187 ASP cc_start: 0.4525 (m-30) cc_final: 0.3961 (m-30) REVERT: N 188 VAL cc_start: 0.5160 (t) cc_final: 0.4742 (p) REVERT: N 244 ASP cc_start: 0.7349 (t0) cc_final: 0.6902 (m-30) REVERT: N 255 LYS cc_start: 0.7998 (OUTLIER) cc_final: 0.7583 (ttpp) REVERT: N 303 GLU cc_start: 0.6368 (mm-30) cc_final: 0.6099 (tp30) REVERT: N 321 LEU cc_start: 0.7300 (mt) cc_final: 0.7035 (mm) REVERT: T 28 ILE cc_start: 0.7212 (mt) cc_final: 0.6943 (mt) REVERT: T 36 LYS cc_start: 0.5002 (OUTLIER) cc_final: 0.4695 (pmtt) REVERT: T 65 LEU cc_start: 0.6280 (OUTLIER) cc_final: 0.5888 (tt) REVERT: T 103 MET cc_start: 0.5328 (ttt) cc_final: 0.4812 (ttp) REVERT: T 152 LEU cc_start: 0.6187 (mt) cc_final: 0.5508 (tt) REVERT: T 185 LEU cc_start: 0.5356 (OUTLIER) cc_final: 0.5064 (mp) REVERT: T 228 GLU cc_start: 0.6320 (OUTLIER) cc_final: 0.5420 (pp20) REVERT: l 33 LYS cc_start: 0.8679 (OUTLIER) cc_final: 0.8163 (tttt) REVERT: l 57 LYS cc_start: 0.8669 (OUTLIER) cc_final: 0.8180 (tmtt) REVERT: Q 35 GLU cc_start: 0.8444 (OUTLIER) cc_final: 0.7804 (mp0) REVERT: Q 57 LYS cc_start: 0.8324 (OUTLIER) cc_final: 0.7515 (mtpt) REVERT: Z 9 VAL cc_start: 0.8436 (OUTLIER) cc_final: 0.8180 (t) REVERT: Z 31 GLN cc_start: 0.8309 (tt0) cc_final: 0.8084 (tm-30) REVERT: o 16 LYS cc_start: 0.8534 (OUTLIER) cc_final: 0.8306 (tttp) REVERT: o 31 GLN cc_start: 0.7618 (mm-40) cc_final: 0.7264 (mm-40) REVERT: o 104 GLU cc_start: 0.8056 (OUTLIER) cc_final: 0.7443 (mt-10) REVERT: I 30 MET cc_start: 0.7041 (ttp) cc_final: 0.6736 (ttp) REVERT: I 43 ILE cc_start: 0.5589 (mt) cc_final: 0.5125 (mp) REVERT: I 75 LEU cc_start: 0.6819 (tp) cc_final: 0.6376 (mp) REVERT: I 149 GLU cc_start: 0.5765 (mm-30) cc_final: 0.5234 (mp0) REVERT: I 194 MET cc_start: 0.5681 (ttt) cc_final: 0.5161 (ttm) REVERT: I 202 ARG cc_start: 0.5744 (mtp85) cc_final: 0.5448 (mtp85) REVERT: I 353 GLU cc_start: 0.7437 (OUTLIER) cc_final: 0.6944 (mt-10) REVERT: F 248 ILE cc_start: 0.7909 (OUTLIER) cc_final: 0.7649 (mp) REVERT: F 303 GLU cc_start: 0.7061 (OUTLIER) cc_final: 0.6236 (tp30) REVERT: F 326 GLU cc_start: 0.7648 (OUTLIER) cc_final: 0.6260 (mp0) REVERT: H 87 GLN cc_start: 0.6309 (mm110) cc_final: 0.5900 (mt0) REVERT: H 209 ILE cc_start: 0.7323 (OUTLIER) cc_final: 0.6761 (pp) REVERT: H 212 LYS cc_start: 0.6926 (OUTLIER) cc_final: 0.6509 (mttt) REVERT: K 31 GLN cc_start: 0.8134 (tt0) cc_final: 0.7847 (mt0) REVERT: G 16 GLU cc_start: 0.9018 (mt-10) cc_final: 0.8793 (mt-10) REVERT: G 24 VAL cc_start: 0.8670 (OUTLIER) cc_final: 0.7846 (t) REVERT: G 35 GLU cc_start: 0.8246 (OUTLIER) cc_final: 0.7430 (mm-30) REVERT: G 57 LYS cc_start: 0.8258 (OUTLIER) cc_final: 0.7649 (mtpt) REVERT: G 120 GLU cc_start: 0.8782 (OUTLIER) cc_final: 0.7744 (tm-30) REVERT: J 7 ARG cc_start: 0.6054 (OUTLIER) cc_final: 0.5355 (tpm170) REVERT: L 131 GLU cc_start: 0.4986 (mm-30) cc_final: 0.4547 (mt-10) REVERT: X 15 LEU cc_start: 0.6877 (tp) cc_final: 0.6262 (mm) REVERT: X 66 MET cc_start: 0.6075 (mmm) cc_final: 0.5446 (mmt) REVERT: X 141 GLU cc_start: 0.6786 (OUTLIER) cc_final: 0.6238 (mp0) REVERT: X 200 GLU cc_start: 0.5940 (OUTLIER) cc_final: 0.5489 (tm-30) REVERT: X 204 ASN cc_start: 0.7055 (m-40) cc_final: 0.6655 (m110) REVERT: X 316 LEU cc_start: 0.6298 (OUTLIER) cc_final: 0.6066 (mt) REVERT: X 338 LYS cc_start: 0.8219 (tttt) cc_final: 0.7825 (tttp) REVERT: O 3 ILE cc_start: 0.5788 (OUTLIER) cc_final: 0.5574 (pp) REVERT: O 31 VAL cc_start: 0.4850 (OUTLIER) cc_final: 0.4312 (m) REVERT: O 79 VAL cc_start: 0.3494 (t) cc_final: 0.3221 (m) REVERT: O 146 PHE cc_start: 0.5580 (t80) cc_final: 0.5362 (t80) REVERT: O 213 GLU cc_start: 0.3384 (OUTLIER) cc_final: 0.2763 (tm-30) REVERT: O 248 ILE cc_start: 0.7921 (OUTLIER) cc_final: 0.7465 (mm) REVERT: O 326 GLU cc_start: 0.7582 (OUTLIER) cc_final: 0.5758 (mp0) REVERT: U 13 LYS cc_start: 0.7627 (OUTLIER) cc_final: 0.7240 (ttpt) REVERT: U 32 LEU cc_start: 0.4949 (mp) cc_final: 0.4625 (mm) REVERT: U 162 GLU cc_start: 0.5352 (mt-10) cc_final: 0.5043 (mm-30) REVERT: U 244 ASP cc_start: 0.7333 (OUTLIER) cc_final: 0.6850 (m-30) REVERT: U 254 ARG cc_start: 0.7673 (tpp-160) cc_final: 0.7335 (tpp-160) REVERT: U 303 GLU cc_start: 0.6773 (mm-30) cc_final: 0.6366 (mp0) REVERT: U 340 LYS cc_start: 0.8290 (tptt) cc_final: 0.8038 (mtpt) REVERT: m 20 ASP cc_start: 0.8249 (t70) cc_final: 0.7734 (t0) REVERT: m 31 GLN cc_start: 0.8352 (mt0) cc_final: 0.8039 (mt0) REVERT: m 57 LYS cc_start: 0.8791 (OUTLIER) cc_final: 0.8398 (tptm) REVERT: m 128 GLU cc_start: 0.7785 (OUTLIER) cc_final: 0.7492 (tm-30) REVERT: R 5 GLU cc_start: 0.7509 (mt-10) cc_final: 0.7063 (tt0) REVERT: R 20 ASP cc_start: 0.8043 (t0) cc_final: 0.7733 (t0) REVERT: R 33 LYS cc_start: 0.8420 (OUTLIER) cc_final: 0.8123 (tttm) REVERT: R 35 GLU cc_start: 0.8297 (OUTLIER) cc_final: 0.7561 (mm-30) REVERT: R 57 LYS cc_start: 0.8340 (OUTLIER) cc_final: 0.7926 (tmtm) REVERT: c 7 ARG cc_start: 0.5754 (OUTLIER) cc_final: 0.5376 (tpm170) REVERT: c 118 ASP cc_start: 0.7859 (t0) cc_final: 0.7490 (t0) REVERT: p 13 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7472 (mm-30) REVERT: p 96 ARG cc_start: 0.7996 (OUTLIER) cc_final: 0.7578 (ttt180) REVERT: p 102 LYS cc_start: 0.8747 (pttm) cc_final: 0.8341 (ttpt) REVERT: g 87 GLN cc_start: 0.5782 (mm-40) cc_final: 0.5327 (mp10) REVERT: g 200 GLU cc_start: 0.6368 (tt0) cc_final: 0.5993 (tm-30) REVERT: g 204 ASN cc_start: 0.6988 (m-40) cc_final: 0.6349 (m110) REVERT: g 291 LEU cc_start: 0.8103 (mp) cc_final: 0.7775 (mp) REVERT: d 21 GLU cc_start: 0.3744 (tp30) cc_final: 0.3330 (tp30) REVERT: d 31 VAL cc_start: 0.4578 (OUTLIER) cc_final: 0.4310 (m) REVERT: d 49 ILE cc_start: 0.4022 (OUTLIER) cc_final: 0.3647 (tp) REVERT: d 70 ASN cc_start: 0.2286 (t0) cc_final: 0.1537 (p0) REVERT: d 103 MET cc_start: 0.4786 (ttp) cc_final: 0.3260 (tpp) REVERT: d 187 ASP cc_start: 0.4437 (m-30) cc_final: 0.3916 (m-30) REVERT: d 244 ASP cc_start: 0.7357 (t0) cc_final: 0.6913 (m-30) REVERT: d 255 LYS cc_start: 0.7991 (OUTLIER) cc_final: 0.7570 (ttpp) REVERT: d 303 GLU cc_start: 0.6377 (mm-30) cc_final: 0.6096 (tp30) REVERT: d 321 LEU cc_start: 0.7298 (mt) cc_final: 0.7021 (mm) REVERT: f 9 ASN cc_start: 0.7495 (p0) cc_final: 0.7169 (t0) REVERT: f 28 ILE cc_start: 0.7132 (mt) cc_final: 0.6824 (mt) REVERT: f 36 LYS cc_start: 0.4853 (OUTLIER) cc_final: 0.4568 (pmtt) REVERT: f 53 LEU cc_start: 0.4325 (mt) cc_final: 0.3931 (mt) REVERT: f 65 LEU cc_start: 0.6160 (OUTLIER) cc_final: 0.5760 (tt) REVERT: f 66 MET cc_start: 0.2926 (tpt) cc_final: 0.2358 (tpp) REVERT: f 185 LEU cc_start: 0.5325 (OUTLIER) cc_final: 0.5025 (mp) REVERT: f 202 ARG cc_start: 0.5908 (mtt-85) cc_final: 0.5078 (mtm110) REVERT: f 228 GLU cc_start: 0.6322 (OUTLIER) cc_final: 0.5424 (pp20) REVERT: f 302 PHE cc_start: 0.6828 (OUTLIER) cc_final: 0.6529 (m-80) REVERT: f 354 ILE cc_start: 0.8051 (OUTLIER) cc_final: 0.7794 (pt) REVERT: i 33 LYS cc_start: 0.8680 (OUTLIER) cc_final: 0.8166 (tttt) REVERT: i 39 GLU cc_start: 0.7979 (tt0) cc_final: 0.7570 (tp30) REVERT: i 57 LYS cc_start: 0.8726 (OUTLIER) cc_final: 0.8251 (tmtt) REVERT: e 35 GLU cc_start: 0.8510 (OUTLIER) cc_final: 0.7874 (mp0) REVERT: h 9 VAL cc_start: 0.8434 (OUTLIER) cc_final: 0.8168 (t) REVERT: j 16 LYS cc_start: 0.8532 (OUTLIER) cc_final: 0.8153 (tttp) REVERT: j 31 GLN cc_start: 0.7639 (mm-40) cc_final: 0.7288 (mm-40) REVERT: j 104 GLU cc_start: 0.8056 (OUTLIER) cc_final: 0.7446 (mt-10) outliers start: 443 outliers final: 314 residues processed: 1129 average time/residue: 1.4768 time to fit residues: 2238.8637 Evaluate side-chains 1132 residues out of total 8496 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 729 time to evaluate : 6.926 ------------------------------------------------------------------------------- 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 211 ILE Chi-restraints excluded: chain D residue 223 VAL Chi-restraints excluded: chain D residue 286 LEU Chi-restraints excluded: chain D residue 320 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 354 ILE 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 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 311 SER 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 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 121 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 209 ILE Chi-restraints excluded: chain C residue 211 ILE Chi-restraints excluded: chain C residue 212 LYS 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 57 LYS Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 68 SER Chi-restraints excluded: chain a residue 139 LEU Chi-restraints excluded: chain B residue 24 VAL Chi-restraints excluded: chain B residue 29 LYS 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 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 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 160 VAL Chi-restraints excluded: chain V residue 193 LYS Chi-restraints excluded: chain V residue 200 GLU Chi-restraints excluded: chain V residue 211 ILE Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain V residue 227 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 80 ILE Chi-restraints excluded: chain M residue 88 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 202 ARG Chi-restraints excluded: chain M residue 213 GLU 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 66 MET Chi-restraints excluded: chain S residue 93 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 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 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 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 79 ILE 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 n residue 13 GLU Chi-restraints excluded: chain n residue 75 ARG 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 107 VAL Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 193 LYS Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 223 VAL Chi-restraints excluded: chain W residue 298 VAL 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 38 LEU Chi-restraints excluded: chain N residue 42 GLU Chi-restraints excluded: chain N residue 49 ILE 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 306 LYS Chi-restraints excluded: chain N residue 311 SER Chi-restraints excluded: chain N residue 331 SER Chi-restraints excluded: chain N residue 347 ASP Chi-restraints excluded: chain T residue 36 LYS Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 77 VAL 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 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 57 LYS Chi-restraints excluded: chain l residue 79 ILE Chi-restraints excluded: chain l residue 91 SER Chi-restraints excluded: chain l residue 134 THR 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 Q residue 134 THR Chi-restraints excluded: chain Z residue 7 ARG Chi-restraints excluded: chain Z residue 9 VAL 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 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 193 LYS Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 320 THR Chi-restraints excluded: chain I residue 353 GLU Chi-restraints excluded: chain F residue 32 LEU Chi-restraints excluded: chain F residue 38 LEU Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 143 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 248 ILE 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 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 36 LYS 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 160 VAL Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 209 ILE Chi-restraints excluded: chain H residue 211 ILE Chi-restraints excluded: chain H residue 212 LYS 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 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 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 57 LYS 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 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 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 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 200 GLU Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain X residue 223 VAL Chi-restraints excluded: chain X residue 227 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 3 ILE Chi-restraints excluded: chain O residue 31 VAL Chi-restraints excluded: chain O residue 66 MET Chi-restraints excluded: chain O residue 80 ILE Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 182 TYR Chi-restraints excluded: chain O residue 213 GLU 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 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 49 ILE Chi-restraints excluded: chain U residue 66 MET Chi-restraints excluded: chain U residue 93 LEU Chi-restraints excluded: chain U residue 160 VAL 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 57 LYS 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 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 223 VAL Chi-restraints excluded: chain g residue 266 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 17 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 32 LEU 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 251 SER Chi-restraints excluded: chain d residue 255 LYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 306 LYS Chi-restraints excluded: chain d residue 331 SER Chi-restraints excluded: chain d residue 347 ASP Chi-restraints excluded: chain f residue 36 LYS Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 77 VAL 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 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 302 PHE Chi-restraints excluded: chain f residue 320 THR Chi-restraints excluded: chain f residue 354 ILE 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 79 ILE Chi-restraints excluded: chain i residue 91 SER Chi-restraints excluded: chain i residue 128 GLU Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 35 GLU Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain h residue 7 ARG Chi-restraints excluded: chain h residue 9 VAL 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 j residue 1 MET 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 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 604 optimal weight: 7.9990 chunk 811 optimal weight: 1.9990 chunk 233 optimal weight: 20.0000 chunk 702 optimal weight: 10.0000 chunk 112 optimal weight: 2.9990 chunk 211 optimal weight: 30.0000 chunk 762 optimal weight: 3.9990 chunk 319 optimal weight: 7.9990 chunk 783 optimal weight: 10.0000 chunk 96 optimal weight: 8.9990 chunk 140 optimal weight: 6.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- 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 F 116 ASN L 53 ASN L 84 ASN X 178 GLN f 44 HIS 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 = 0.159435 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3511 r_free = 0.3511 target = 0.125998 restraints weight = 91298.893| |-----------------------------------------------------------------------------| r_work (start): 0.3505 rms_B_bonded: 1.41 r_work: 0.3287 rms_B_bonded: 1.94 restraints_weight: 0.5000 r_work: 0.3236 rms_B_bonded: 2.51 restraints_weight: 0.2500 r_work: 0.3153 rms_B_bonded: 3.86 restraints_weight: 0.1250 r_work (final): 0.3153 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7834 moved from start: 0.2809 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 77358 Z= 0.259 Angle : 0.636 11.245 104184 Z= 0.346 Chirality : 0.046 0.190 12330 Planarity : 0.004 0.082 13044 Dihedral : 6.253 60.000 10376 Min Nonbonded Distance : 2.422 Molprobity Statistics. All-atom Clashscore : 5.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.48 % Favored : 95.52 % Rotamer: Outliers : 5.27 % Allowed : 25.61 % Favored : 69.11 % 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: 1.09 (0.10), residues: 2670 sheet: -0.28 (0.11), residues: 1884 loop : -1.73 (0.08), residues: 5082 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP Q 119 HIS 0.007 0.001 HIS d 250 PHE 0.024 0.002 PHE W 146 TYR 0.030 0.002 TYR W 60 ARG 0.009 0.001 ARG H 166 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 33554.57 seconds wall clock time: 572 minutes 5.12 seconds (34325.12 seconds total)