Starting phenix.real_space_refine on Sun Aug 9 05:31:16 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9yb3_72747/08_2026/9yb3_72747.cif Found real_map, /net/cci-nas-00/data/ceres_data/9yb3_72747/08_2026/9yb3_72747.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9yb3_72747/08_2026/9yb3_72747.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9yb3_72747/08_2026/9yb3_72747.map" model { file = "/net/cci-nas-00/data/ceres_data/9yb3_72747/08_2026/9yb3_72747.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9yb3_72747/08_2026/9yb3_72747.cif" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.015 sd= 0.083 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 204 5.16 5 C 20152 2.51 5 N 5530 2.21 5 O 5934 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 174 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2rc3-6140/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 31820 Number of models: 1 Model: "" Number of chains: 20 Chain: "A" Number of atoms: 3371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3371 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 29, 'TRANS': 411} Chain: "B" Number of atoms: 3371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3371 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 411} Chain: "C" Number of atoms: 3371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3371 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 411} Chain: "D" Number of atoms: 3371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3371 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 411} Chain: "P" Number of atoms: 1239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1239 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 150} Chain: "Q" Number of atoms: 1239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1239 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 150} Chain: "R" Number of atoms: 1239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1239 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 150} Chain: "S" Number of atoms: 1239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1239 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 150} Chain: "a" Number of atoms: 3288 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3288 Classifications: {'peptide': 418} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 32, 'TRANS': 385} Chain: "b" Number of atoms: 3296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 419, 3296 Classifications: {'peptide': 419} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 32, 'TRANS': 386} Chain: "c" Number of atoms: 3296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 419, 3296 Classifications: {'peptide': 419} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 32, 'TRANS': 386} Chain: "d" Number of atoms: 3288 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3288 Classifications: {'peptide': 418} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 32, 'TRANS': 385} Chain: "F" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "E" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "H" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "G" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "a" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "b" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "c" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "d" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 7.06, per 1000 atoms: 0.22 Number of scatterers: 31820 At special positions: 0 Unit cell: (155.04, 207.48, 209.76, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 204 16.00 O 5934 8.00 N 5530 7.00 C 20152 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=60, symmetry=0 Simple disulfide: pdb=" SG CYS A 49 " - pdb=" SG CYS A 114 " distance=2.01 Simple disulfide: pdb=" SG CYS A 62 " - pdb=" SG CYS A 94 " distance=2.04 Simple disulfide: pdb=" SG CYS A 63 " - pdb=" SG CYS A 96 " distance=2.04 Simple disulfide: pdb=" SG CYS A 68 " - pdb=" SG CYS A 78 " distance=2.02 Simple disulfide: pdb=" SG CYS A 260 " - pdb=" SG CYS A 272 " distance=2.03 Simple disulfide: pdb=" SG CYS A 302 " - pdb=" SG CYS A 377 " distance=2.02 Simple disulfide: pdb=" SG CYS A 307 " - pdb=" SG CYS A 381 " distance=2.02 Simple disulfide: pdb=" SG CYS A 329 " - pdb=" SG CYS A 371 " distance=2.02 Simple disulfide: pdb=" SG CYS B 49 " - pdb=" SG CYS B 114 " distance=2.02 Simple disulfide: pdb=" SG CYS B 62 " - pdb=" SG CYS B 94 " distance=2.03 Simple disulfide: pdb=" SG CYS B 63 " - pdb=" SG CYS B 96 " distance=2.02 Simple disulfide: pdb=" SG CYS B 68 " - pdb=" SG CYS B 78 " distance=2.01 Simple disulfide: pdb=" SG CYS B 260 " - pdb=" SG CYS B 272 " distance=2.04 Simple disulfide: pdb=" SG CYS B 302 " - pdb=" SG CYS B 377 " distance=2.04 Simple disulfide: pdb=" SG CYS B 307 " - pdb=" SG CYS B 381 " distance=2.03 Simple disulfide: pdb=" SG CYS B 329 " - pdb=" SG CYS B 371 " distance=2.00 Simple disulfide: pdb=" SG CYS C 49 " - pdb=" SG CYS C 114 " distance=2.03 Simple disulfide: pdb=" SG CYS C 62 " - pdb=" SG CYS C 94 " distance=2.03 Simple disulfide: pdb=" SG CYS C 63 " - pdb=" SG CYS C 96 " distance=2.04 Simple disulfide: pdb=" SG CYS C 68 " - pdb=" SG CYS C 78 " distance=2.02 Simple disulfide: pdb=" SG CYS C 260 " - pdb=" SG CYS C 272 " distance=2.03 Simple disulfide: pdb=" SG CYS C 302 " - pdb=" SG CYS C 377 " distance=2.03 Simple disulfide: pdb=" SG CYS C 307 " - pdb=" SG CYS C 381 " distance=2.03 Simple disulfide: pdb=" SG CYS C 329 " - pdb=" SG CYS C 371 " distance=2.01 Simple disulfide: pdb=" SG CYS D 49 " - pdb=" SG CYS D 114 " distance=2.03 Simple disulfide: pdb=" SG CYS D 62 " - pdb=" SG CYS D 94 " distance=2.04 Simple disulfide: pdb=" SG CYS D 63 " - pdb=" SG CYS D 96 " distance=2.03 Simple disulfide: pdb=" SG CYS D 68 " - pdb=" SG CYS D 78 " distance=2.03 Simple disulfide: pdb=" SG CYS D 260 " - pdb=" SG CYS D 272 " distance=2.02 Simple disulfide: pdb=" SG CYS D 302 " - pdb=" SG CYS D 377 " distance=2.03 Simple disulfide: pdb=" SG CYS D 307 " - pdb=" SG CYS D 381 " distance=2.03 Simple disulfide: pdb=" SG CYS D 329 " - pdb=" SG CYS D 371 " distance=2.02 Simple disulfide: pdb=" SG CYS a 19 " - pdb=" SG CYS a 122 " distance=2.01 Simple disulfide: pdb=" SG CYS a 22 " - pdb=" SG CYS a 27 " distance=2.03 Simple disulfide: pdb=" SG CYS a 89 " - pdb=" SG CYS a 103 " distance=2.02 Simple disulfide: pdb=" SG CYS a 150 " - pdb=" SG CYS a 263 " distance=2.01 Simple disulfide: pdb=" SG CYS a 199 " - pdb=" SG CYS a 223 " distance=2.04 Simple disulfide: pdb=" SG CYS a 201 " - pdb=" SG CYS a 217 " distance=2.03 Simple disulfide: pdb=" SG CYS a 393 " - pdb=" SG CYS a 413 " distance=2.04 Simple disulfide: pdb=" SG CYS b 19 " - pdb=" SG CYS b 122 " distance=2.01 Simple disulfide: pdb=" SG CYS b 22 " - pdb=" SG CYS b 27 " distance=2.02 Simple disulfide: pdb=" SG CYS b 89 " - pdb=" SG CYS b 103 " distance=2.02 Simple disulfide: pdb=" SG CYS b 150 " - pdb=" SG CYS b 263 " distance=2.03 Simple disulfide: pdb=" SG CYS b 199 " - pdb=" SG CYS b 223 " distance=2.03 Simple disulfide: pdb=" SG CYS b 201 " - pdb=" SG CYS b 217 " distance=2.03 Simple disulfide: pdb=" SG CYS b 393 " - pdb=" SG CYS b 413 " distance=2.03 Simple disulfide: pdb=" SG CYS c 19 " - pdb=" SG CYS c 122 " distance=2.04 Simple disulfide: pdb=" SG CYS c 22 " - pdb=" SG CYS c 27 " distance=2.02 Simple disulfide: pdb=" SG CYS c 89 " - pdb=" SG CYS c 103 " distance=2.00 Simple disulfide: pdb=" SG CYS c 150 " - pdb=" SG CYS c 263 " distance=2.02 Simple disulfide: pdb=" SG CYS c 199 " - pdb=" SG CYS c 223 " distance=2.04 Simple disulfide: pdb=" SG CYS c 201 " - pdb=" SG CYS c 217 " distance=2.04 Simple disulfide: pdb=" SG CYS c 393 " - pdb=" SG CYS c 413 " distance=2.04 Simple disulfide: pdb=" SG CYS d 19 " - pdb=" SG CYS d 122 " distance=2.03 Simple disulfide: pdb=" SG CYS d 22 " - pdb=" SG CYS d 27 " distance=2.04 Simple disulfide: pdb=" SG CYS d 89 " - pdb=" SG CYS d 103 " distance=2.02 Simple disulfide: pdb=" SG CYS d 150 " - pdb=" SG CYS d 263 " distance=2.04 Simple disulfide: pdb=" SG CYS d 199 " - pdb=" SG CYS d 223 " distance=2.04 Simple disulfide: pdb=" SG CYS d 201 " - pdb=" SG CYS d 217 " distance=2.04 Simple disulfide: pdb=" SG CYS d 393 " - pdb=" SG CYS d 413 " distance=2.05 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG E 1 " - " NAG E 2 " " NAG E 2 " - " BMA E 3 " " NAG F 1 " - " NAG F 2 " " NAG F 2 " - " BMA F 3 " " NAG G 1 " - " NAG G 2 " " NAG G 2 " - " BMA G 3 " " NAG H 1 " - " NAG H 2 " " NAG H 2 " - " BMA H 3 " NAG-ASN " NAG F 1 " - " ASN B 134 " " NAG H 1 " - " ASN D 134 " " NAG a 501 " - " ASN a 315 " " NAG b 501 " - " ASN b 315 " " NAG c 501 " - " ASN c 315 " " NAG d 501 " - " ASN d 315 " Time building additional restraints: 2.71 Conformation dependent library (CDL) restraints added in 1.4 seconds 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7540 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 96 sheets defined 15.4% alpha, 36.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.40 Creating SS restraints... Processing helix chain 'A' and resid 112 through 116 removed outlier: 3.544A pdb=" N SER A 115 " --> pdb=" O GLU A 112 " (cutoff:3.500A) Processing helix chain 'A' and resid 225 through 229 removed outlier: 4.455A pdb=" N GLY A 228 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 239 through 247 Processing helix chain 'A' and resid 251 through 256 Processing helix chain 'A' and resid 257 through 260 removed outlier: 3.552A pdb=" N CYS A 260 " --> pdb=" O PRO A 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 257 through 260' Processing helix chain 'A' and resid 284 through 288 Processing helix chain 'A' and resid 290 through 294 Processing helix chain 'A' and resid 398 through 403 removed outlier: 3.518A pdb=" N ALA A 402 " --> pdb=" O PHE A 399 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ILE A 403 " --> pdb=" O THR A 400 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 437 Processing helix chain 'B' and resid 112 through 116 Processing helix chain 'B' and resid 239 through 248 Processing helix chain 'B' and resid 251 through 256 Processing helix chain 'B' and resid 257 through 260 removed outlier: 3.585A pdb=" N CYS B 260 " --> pdb=" O PRO B 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 257 through 260' Processing helix chain 'B' and resid 284 through 288 Processing helix chain 'B' and resid 404 through 438 Processing helix chain 'C' and resid 112 through 116 Processing helix chain 'C' and resid 239 through 248 Processing helix chain 'C' and resid 251 through 256 Processing helix chain 'C' and resid 257 through 260 Processing helix chain 'C' and resid 284 through 288 Processing helix chain 'C' and resid 405 through 439 Processing helix chain 'D' and resid 112 through 116 Processing helix chain 'D' and resid 239 through 247 Processing helix chain 'D' and resid 251 through 255 Processing helix chain 'D' and resid 284 through 288 Processing helix chain 'D' and resid 398 through 403 removed outlier: 4.252A pdb=" N ALA D 402 " --> pdb=" O PHE D 399 " (cutoff:3.500A) Processing helix chain 'D' and resid 405 through 438 Processing helix chain 'P' and resid 103 through 109 Processing helix chain 'P' and resid 147 through 151 removed outlier: 3.529A pdb=" N ALA P 150 " --> pdb=" O GLN P 147 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE P 151 " --> pdb=" O LEU P 148 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 147 through 151' Processing helix chain 'P' and resid 167 through 171 Processing helix chain 'Q' and resid 103 through 111 removed outlier: 3.683A pdb=" N ASP Q 111 " --> pdb=" O LYS Q 107 " (cutoff:3.500A) Processing helix chain 'Q' and resid 145 through 151 removed outlier: 3.706A pdb=" N ILE Q 151 " --> pdb=" O GLN Q 147 " (cutoff:3.500A) Processing helix chain 'Q' and resid 157 through 159 No H-bonds generated for 'chain 'Q' and resid 157 through 159' Processing helix chain 'R' and resid 103 through 110 Processing helix chain 'R' and resid 145 through 150 Processing helix chain 'R' and resid 157 through 159 No H-bonds generated for 'chain 'R' and resid 157 through 159' Processing helix chain 'R' and resid 169 through 174 removed outlier: 3.609A pdb=" N THR R 174 " --> pdb=" O LYS R 171 " (cutoff:3.500A) Processing helix chain 'S' and resid 103 through 110 Processing helix chain 'S' and resid 145 through 150 Processing helix chain 'S' and resid 157 through 159 No H-bonds generated for 'chain 'S' and resid 157 through 159' Processing helix chain 'S' and resid 167 through 171 removed outlier: 3.818A pdb=" N MET S 170 " --> pdb=" O PRO S 167 " (cutoff:3.500A) Processing helix chain 'a' and resid 3 through 12 removed outlier: 5.756A pdb=" N GLN a 8 " --> pdb=" O HIS a 5 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N TYR a 9 " --> pdb=" O PHE a 6 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU a 11 " --> pdb=" O GLN a 8 " (cutoff:3.500A) Processing helix chain 'a' and resid 348 through 360 removed outlier: 3.886A pdb=" N VAL a 352 " --> pdb=" O TRP a 348 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N VAL a 353 " --> pdb=" O PRO a 349 " (cutoff:3.500A) Processing helix chain 'a' and resid 362 through 400 Proline residue: a 396 - end of helix Processing helix chain 'a' and resid 406 through 413 Processing helix chain 'b' and resid 3 through 8 Processing helix chain 'b' and resid 9 through 12 Processing helix chain 'b' and resid 219 through 221 No H-bonds generated for 'chain 'b' and resid 219 through 221' Processing helix chain 'b' and resid 348 through 360 Processing helix chain 'b' and resid 360 through 395 Processing helix chain 'b' and resid 407 through 412 Processing helix chain 'c' and resid 7 through 12 Processing helix chain 'c' and resid 348 through 360 Processing helix chain 'c' and resid 360 through 399 Proline residue: c 396 - end of helix Processing helix chain 'c' and resid 406 through 413 Processing helix chain 'd' and resid 2 through 7 Processing helix chain 'd' and resid 8 through 12 Processing helix chain 'd' and resid 348 through 360 Processing helix chain 'd' and resid 360 through 399 Proline residue: d 396 - end of helix Processing helix chain 'd' and resid 406 through 413 Processing sheet with id=AA1, first strand: chain 'A' and resid 2 through 8 Processing sheet with id=AA2, first strand: chain 'A' and resid 15 through 19 Processing sheet with id=AA3, first strand: chain 'A' and resid 145 through 148 removed outlier: 3.633A pdb=" N ASN A 35 " --> pdb=" O MET A 132 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 42 through 48 removed outlier: 6.871A pdb=" N ALA A 121 " --> pdb=" O GLU A 45 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N ILE A 47 " --> pdb=" O ALA A 119 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ALA A 119 " --> pdb=" O ILE A 47 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 51 through 54 removed outlier: 5.890A pdb=" N THR A 101 " --> pdb=" O LYS A 61 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 51 through 54 Processing sheet with id=AA7, first strand: chain 'A' and resid 204 through 205 Processing sheet with id=AA8, first strand: chain 'A' and resid 221 through 222 Processing sheet with id=AA9, first strand: chain 'A' and resid 297 through 307 removed outlier: 5.336A pdb=" N ASP A 299 " --> pdb=" O LYS A 322 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS A 322 " --> pdb=" O ASP A 299 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N ILE A 316 " --> pdb=" O THR A 305 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 344 through 347 removed outlier: 3.585A pdb=" N HIS A 332 " --> pdb=" O GLN A 369 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 365 through 366 removed outlier: 3.584A pdb=" N PHE A 366 " --> pdb=" O CYS A 377 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N CYS A 377 " --> pdb=" O PHE A 366 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'A' and resid 388 through 389 Processing sheet with id=AB4, first strand: chain 'B' and resid 2 through 8 Processing sheet with id=AB5, first strand: chain 'B' and resid 15 through 19 removed outlier: 3.919A pdb=" N ILE B 31 " --> pdb=" O TYR B 15 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA B 17 " --> pdb=" O LEU B 29 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU B 29 " --> pdb=" O TYR B 137 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N TYR B 137 " --> pdb=" O LEU B 29 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N ILE B 31 " --> pdb=" O ILE B 135 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N ILE B 135 " --> pdb=" O ILE B 31 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N LEU B 33 " --> pdb=" O VAL B 133 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL B 133 " --> pdb=" O LEU B 33 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N ASN B 35 " --> pdb=" O ALA B 131 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ALA B 131 " --> pdb=" O ASN B 35 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N ARG B 37 " --> pdb=" O VAL B 129 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N VAL B 129 " --> pdb=" O ARG B 37 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ILE B 39 " --> pdb=" O GLY B 127 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY B 127 " --> pdb=" O ILE B 39 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N ALA B 121 " --> pdb=" O GLU B 45 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ILE B 47 " --> pdb=" O ALA B 119 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N ALA B 119 " --> pdb=" O ILE B 47 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 140 through 148 removed outlier: 5.273A pdb=" N SER B 141 " --> pdb=" O TYR B 137 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N TYR B 137 " --> pdb=" O SER B 141 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N ALA B 119 " --> pdb=" O ILE B 47 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ILE B 47 " --> pdb=" O ALA B 119 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N ALA B 121 " --> pdb=" O GLU B 45 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY B 127 " --> pdb=" O ILE B 39 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ILE B 39 " --> pdb=" O GLY B 127 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N VAL B 129 " --> pdb=" O ARG B 37 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N ARG B 37 " --> pdb=" O VAL B 129 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ALA B 131 " --> pdb=" O ASN B 35 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N ASN B 35 " --> pdb=" O ALA B 131 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL B 133 " --> pdb=" O LEU B 33 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N LEU B 33 " --> pdb=" O VAL B 133 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N ILE B 135 " --> pdb=" O ILE B 31 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N ILE B 31 " --> pdb=" O ILE B 135 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N TYR B 137 " --> pdb=" O LEU B 29 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU B 29 " --> pdb=" O TYR B 137 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 51 through 52 Processing sheet with id=AB8, first strand: chain 'B' and resid 60 through 61 Processing sheet with id=AB9, first strand: chain 'B' and resid 77 through 78 Processing sheet with id=AC1, first strand: chain 'B' and resid 87 through 88 Processing sheet with id=AC2, first strand: chain 'B' and resid 204 through 206 Processing sheet with id=AC3, first strand: chain 'B' and resid 221 through 222 Processing sheet with id=AC4, first strand: chain 'B' and resid 298 through 307 removed outlier: 6.258A pdb=" N LEU B 300 " --> pdb=" O LYS B 322 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N LYS B 322 " --> pdb=" O LEU B 300 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N CYS B 302 " --> pdb=" O ALA B 320 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ALA B 320 " --> pdb=" O CYS B 302 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N ILE B 304 " --> pdb=" O THR B 318 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR B 318 " --> pdb=" O ILE B 304 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 344 through 347 removed outlier: 3.570A pdb=" N CYS B 329 " --> pdb=" O VAL B 345 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 388 through 389 Processing sheet with id=AC7, first strand: chain 'C' and resid 2 through 8 removed outlier: 5.010A pdb=" N ILE C 164 " --> pdb=" O THR C 153 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N THR C 153 " --> pdb=" O ILE C 164 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 14 through 21 removed outlier: 3.525A pdb=" N ILE C 31 " --> pdb=" O TYR C 15 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VAL C 27 " --> pdb=" O VAL C 19 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N ARG C 21 " --> pdb=" O ALA C 25 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N ALA C 25 " --> pdb=" O ARG C 21 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N MET C 132 " --> pdb=" O VAL C 34 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N THR C 36 " --> pdb=" O GLN C 130 " (cutoff:3.500A) removed outlier: 6.915A pdb=" N GLN C 130 " --> pdb=" O THR C 36 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N ILE C 38 " --> pdb=" O THR C 128 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N THR C 128 " --> pdb=" O ILE C 38 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 14 through 21 removed outlier: 3.525A pdb=" N ILE C 31 " --> pdb=" O TYR C 15 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VAL C 27 " --> pdb=" O VAL C 19 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N ARG C 21 " --> pdb=" O ALA C 25 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N ALA C 25 " --> pdb=" O ARG C 21 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 42 through 48 removed outlier: 5.878A pdb=" N LEU C 44 " --> pdb=" O LYS C 123 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N LYS C 123 " --> pdb=" O LEU C 44 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N TYR C 46 " --> pdb=" O ALA C 121 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 51 through 54 Processing sheet with id=AD3, first strand: chain 'C' and resid 60 through 61 Processing sheet with id=AD4, first strand: chain 'C' and resid 87 through 88 Processing sheet with id=AD5, first strand: chain 'C' and resid 204 through 206 Processing sheet with id=AD6, first strand: chain 'C' and resid 221 through 222 Processing sheet with id=AD7, first strand: chain 'C' and resid 297 through 307 removed outlier: 4.887A pdb=" N ASP C 299 " --> pdb=" O LYS C 322 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N LYS C 322 " --> pdb=" O ASP C 299 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N ILE C 316 " --> pdb=" O THR C 305 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 344 through 347 Processing sheet with id=AD9, first strand: chain 'D' and resid 2 through 8 Processing sheet with id=AE1, first strand: chain 'D' and resid 15 through 21 removed outlier: 7.228A pdb=" N TYR D 15 " --> pdb=" O GLN D 30 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N GLN D 30 " --> pdb=" O TYR D 15 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N ALA D 17 " --> pdb=" O HIS D 28 " (cutoff:3.500A) removed outlier: 5.010A pdb=" N HIS D 28 " --> pdb=" O ALA D 17 " (cutoff:3.500A) removed outlier: 6.140A pdb=" N VAL D 19 " --> pdb=" O PRO D 26 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ARG D 21 " --> pdb=" O TYR D 24 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ILE D 31 " --> pdb=" O THR D 136 " (cutoff:3.500A) removed outlier: 7.209A pdb=" N THR D 136 " --> pdb=" O ILE D 31 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N LEU D 33 " --> pdb=" O ASN D 134 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ASN D 134 " --> pdb=" O LEU D 33 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN D 35 " --> pdb=" O MET D 132 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N SER D 41 " --> pdb=" O THR D 126 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N THR D 126 " --> pdb=" O SER D 41 " (cutoff:3.500A) removed outlier: 7.351A pdb=" N ASN D 43 " --> pdb=" O VAL D 124 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N VAL D 124 " --> pdb=" O ASN D 43 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N GLU D 45 " --> pdb=" O TYR D 122 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N TYR D 122 " --> pdb=" O GLU D 45 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ILE D 47 " --> pdb=" O LYS D 120 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N LYS D 120 " --> pdb=" O ILE D 47 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'D' and resid 140 through 148 removed outlier: 5.180A pdb=" N SER D 141 " --> pdb=" O TYR D 137 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N TYR D 137 " --> pdb=" O SER D 141 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N LYS D 120 " --> pdb=" O ILE D 47 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ILE D 47 " --> pdb=" O LYS D 120 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N TYR D 122 " --> pdb=" O GLU D 45 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N GLU D 45 " --> pdb=" O TYR D 122 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N VAL D 124 " --> pdb=" O ASN D 43 " (cutoff:3.500A) removed outlier: 7.351A pdb=" N ASN D 43 " --> pdb=" O VAL D 124 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N THR D 126 " --> pdb=" O SER D 41 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N SER D 41 " --> pdb=" O THR D 126 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN D 35 " --> pdb=" O MET D 132 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ASN D 134 " --> pdb=" O LEU D 33 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N LEU D 33 " --> pdb=" O ASN D 134 " (cutoff:3.500A) removed outlier: 7.209A pdb=" N THR D 136 " --> pdb=" O ILE D 31 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ILE D 31 " --> pdb=" O THR D 136 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 51 through 54 Processing sheet with id=AE4, first strand: chain 'D' and resid 60 through 61 Processing sheet with id=AE5, first strand: chain 'D' and resid 204 through 205 Processing sheet with id=AE6, first strand: chain 'D' and resid 221 through 222 Processing sheet with id=AE7, first strand: chain 'D' and resid 298 through 306 removed outlier: 4.977A pdb=" N ASP D 299 " --> pdb=" O LYS D 322 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LYS D 322 " --> pdb=" O ASP D 299 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N ILE D 316 " --> pdb=" O THR D 305 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'D' and resid 344 through 347 removed outlier: 3.536A pdb=" N CYS D 329 " --> pdb=" O VAL D 345 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 388 through 389 removed outlier: 3.501A pdb=" N LYS d 333 " --> pdb=" O TYR d 325 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'P' and resid 142 through 143 removed outlier: 3.584A pdb=" N ARG P 142 " --> pdb=" O MET P 117 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N GLY P 124 " --> pdb=" O ILE P 116 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N LEU P 118 " --> pdb=" O VAL P 122 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N VAL P 122 " --> pdb=" O LEU P 118 " (cutoff:3.500A) removed outlier: 7.929A pdb=" N TYR P 125 " --> pdb=" O PRO P 136 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'P' and resid 184 through 186 removed outlier: 5.514A pdb=" N PHE P 200 " --> pdb=" O LEU P 239 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N ALA P 238 " --> pdb=" O GLY P 230 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N GLY P 230 " --> pdb=" O ALA P 238 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N SER P 240 " --> pdb=" O LEU P 228 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N TRP P 244 " --> pdb=" O VAL P 224 " (cutoff:3.500A) removed outlier: 9.675A pdb=" N VAL P 224 " --> pdb=" O TRP P 244 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N ILE P 216 " --> pdb=" O VAL P 224 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'P' and resid 184 through 186 removed outlier: 5.514A pdb=" N PHE P 200 " --> pdb=" O LEU P 239 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'Q' and resid 142 through 143 removed outlier: 6.506A pdb=" N PHE Q 114 " --> pdb=" O TYR Q 125 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N TYR Q 125 " --> pdb=" O PHE Q 114 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N ILE Q 116 " --> pdb=" O ASN Q 123 " (cutoff:3.500A) removed outlier: 7.995A pdb=" N TYR Q 125 " --> pdb=" O PRO Q 136 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Q' and resid 250 through 253 removed outlier: 3.507A pdb=" N LEU Q 239 " --> pdb=" O PHE Q 200 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N PHE Q 200 " --> pdb=" O LEU Q 239 " (cutoff:3.500A) removed outlier: 9.569A pdb=" N ALA Q 192 " --> pdb=" O PRO Q 203 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLY Q 184 " --> pdb=" O TYR Q 195 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ILE Q 216 " --> pdb=" O VAL Q 224 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'Q' and resid 250 through 253 removed outlier: 6.646A pdb=" N ARG Q 236 " --> pdb=" O ASN Q 232 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N ASN Q 232 " --> pdb=" O ARG Q 236 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N ALA Q 238 " --> pdb=" O GLY Q 230 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLY Q 230 " --> pdb=" O ALA Q 238 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N SER Q 240 " --> pdb=" O LEU Q 228 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N TRP Q 244 " --> pdb=" O VAL Q 224 " (cutoff:3.500A) removed outlier: 8.860A pdb=" N VAL Q 224 " --> pdb=" O TRP Q 244 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'R' and resid 121 through 125 removed outlier: 4.994A pdb=" N VAL R 122 " --> pdb=" O LEU R 118 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N LEU R 118 " --> pdb=" O VAL R 122 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'R' and resid 127 through 129 removed outlier: 3.637A pdb=" N LEU R 161 " --> pdb=" O ALA R 156 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'R' and resid 250 through 251 removed outlier: 5.673A pdb=" N PHE R 200 " --> pdb=" O LEU R 239 " (cutoff:3.500A) removed outlier: 9.520A pdb=" N ALA R 192 " --> pdb=" O PRO R 203 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N ILE R 216 " --> pdb=" O VAL R 224 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'R' and resid 250 through 251 removed outlier: 7.130A pdb=" N ARG R 236 " --> pdb=" O ASN R 232 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ASN R 232 " --> pdb=" O ARG R 236 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ALA R 238 " --> pdb=" O GLY R 230 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N GLY R 230 " --> pdb=" O ALA R 238 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N SER R 240 " --> pdb=" O LEU R 228 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N TRP R 244 " --> pdb=" O VAL R 224 " (cutoff:3.500A) removed outlier: 9.052A pdb=" N VAL R 224 " --> pdb=" O TRP R 244 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'S' and resid 142 through 143 removed outlier: 6.936A pdb=" N PHE S 114 " --> pdb=" O TYR S 125 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TYR S 125 " --> pdb=" O PHE S 114 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N ILE S 116 " --> pdb=" O ASN S 123 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ASN S 123 " --> pdb=" O ILE S 116 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N TYR S 125 " --> pdb=" O PRO S 136 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'S' and resid 184 through 188 removed outlier: 9.844A pdb=" N ALA S 192 " --> pdb=" O PRO S 203 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N PHE S 200 " --> pdb=" O LEU S 239 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N VAL S 242 " --> pdb=" O VAL S 227 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N VAL S 227 " --> pdb=" O VAL S 242 " (cutoff:3.500A) removed outlier: 8.123A pdb=" N TRP S 244 " --> pdb=" O ALA S 225 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N ALA S 225 " --> pdb=" O TRP S 244 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'S' and resid 215 through 217 removed outlier: 3.597A pdb=" N ALA S 225 " --> pdb=" O ILE S 216 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N ALA S 225 " --> pdb=" O TRP S 244 " (cutoff:3.500A) removed outlier: 8.123A pdb=" N TRP S 244 " --> pdb=" O ALA S 225 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N VAL S 227 " --> pdb=" O VAL S 242 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N VAL S 242 " --> pdb=" O VAL S 227 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'a' and resid 17 through 19 removed outlier: 3.558A pdb=" N CYS a 27 " --> pdb=" O CYS a 19 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'a' and resid 33 through 37 removed outlier: 5.162A pdb=" N GLU a 35 " --> pdb=" O GLN a 48 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N GLN a 48 " --> pdb=" O GLU a 35 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ARG a 46 " --> pdb=" O ARG a 37 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N GLN a 102 " --> pdb=" O LEU a 91 " (cutoff:3.500A) removed outlier: 5.391A pdb=" N LEU a 91 " --> pdb=" O GLN a 102 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'a' and resid 65 through 69 removed outlier: 3.757A pdb=" N PHE a 67 " --> pdb=" O LYS a 74 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'a' and resid 82 through 84 removed outlier: 3.602A pdb=" N THR a 108 " --> pdb=" O HIS a 126 " (cutoff:3.500A) removed outlier: 5.817A pdb=" N HIS a 126 " --> pdb=" O THR a 108 " (cutoff:3.500A) removed outlier: 5.381A pdb=" N THR a 110 " --> pdb=" O VAL a 124 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N VAL a 124 " --> pdb=" O THR a 110 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N GLY a 112 " --> pdb=" O CYS a 122 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N CYS a 122 " --> pdb=" O GLY a 112 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'a' and resid 146 through 153 Processing sheet with id=AH1, first strand: chain 'a' and resid 234 through 235 Processing sheet with id=AH2, first strand: chain 'a' and resid 172 through 173 removed outlier: 3.630A pdb=" N ARG a 224 " --> pdb=" O TYR a 198 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR a 198 " --> pdb=" O ARG a 224 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY a 207 " --> pdb=" O TYR a 197 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'a' and resid 178 through 181 Processing sheet with id=AH4, first strand: chain 'a' and resid 272 through 276 removed outlier: 3.734A pdb=" N GLU a 274 " --> pdb=" O ILE a 281 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE a 281 " --> pdb=" O GLU a 274 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'b' and resid 17 through 19 Processing sheet with id=AH6, first strand: chain 'b' and resid 33 through 37 removed outlier: 5.036A pdb=" N GLU b 35 " --> pdb=" O GLN b 48 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLN b 48 " --> pdb=" O GLU b 35 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N GLN b 102 " --> pdb=" O LEU b 91 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N LEU b 91 " --> pdb=" O GLN b 102 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'b' and resid 52 through 55 removed outlier: 5.739A pdb=" N TYR b 64 " --> pdb=" O GLY b 54 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'b' and resid 82 through 84 removed outlier: 5.700A pdb=" N HIS b 126 " --> pdb=" O THR b 108 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N THR b 110 " --> pdb=" O VAL b 124 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N VAL b 124 " --> pdb=" O THR b 110 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N GLY b 112 " --> pdb=" O CYS b 122 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N CYS b 122 " --> pdb=" O GLY b 112 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'b' and resid 146 through 153 Processing sheet with id=AI1, first strand: chain 'b' and resid 163 through 164 Processing sheet with id=AI2, first strand: chain 'b' and resid 166 through 167 Processing sheet with id=AI3, first strand: chain 'b' and resid 172 through 174 removed outlier: 4.097A pdb=" N ALA b 225 " --> pdb=" O ASP b 174 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'b' and resid 178 through 181 removed outlier: 3.722A pdb=" N HIS b 213 " --> pdb=" O ILE b 187 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'b' and resid 272 through 276 Processing sheet with id=AI6, first strand: chain 'c' and resid 17 through 19 Processing sheet with id=AI7, first strand: chain 'c' and resid 33 through 37 removed outlier: 8.198A pdb=" N ILE c 33 " --> pdb=" O SER c 50 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N SER c 50 " --> pdb=" O ILE c 33 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N GLU c 35 " --> pdb=" O GLN c 48 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLN c 48 " --> pdb=" O GLU c 35 " (cutoff:3.500A) removed outlier: 27.601A pdb=" N ARG c 46 " --> pdb=" O ASN c 69 " (cutoff:3.500A) removed outlier: 22.979A pdb=" N ASN c 69 " --> pdb=" O ARG c 46 " (cutoff:3.500A) removed outlier: 17.312A pdb=" N GLN c 48 " --> pdb=" O PHE c 67 " (cutoff:3.500A) removed outlier: 13.800A pdb=" N PHE c 67 " --> pdb=" O GLN c 48 " (cutoff:3.500A) removed outlier: 12.103A pdb=" N SER c 50 " --> pdb=" O MET c 65 " (cutoff:3.500A) removed outlier: 10.632A pdb=" N MET c 65 " --> pdb=" O SER c 50 " (cutoff:3.500A) removed outlier: 11.611A pdb=" N MET c 52 " --> pdb=" O ALA c 63 " (cutoff:3.500A) removed outlier: 8.738A pdb=" N ALA c 63 " --> pdb=" O MET c 52 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N GLY c 54 " --> pdb=" O ASP c 61 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'c' and resid 33 through 37 removed outlier: 8.198A pdb=" N ILE c 33 " --> pdb=" O SER c 50 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N SER c 50 " --> pdb=" O ILE c 33 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N GLU c 35 " --> pdb=" O GLN c 48 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLN c 48 " --> pdb=" O GLU c 35 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N TYR c 97 " --> pdb=" O THR c 49 " (cutoff:3.500A) removed outlier: 8.605A pdb=" N ALA c 51 " --> pdb=" O HIS c 95 " (cutoff:3.500A) removed outlier: 7.275A pdb=" N HIS c 95 " --> pdb=" O ALA c 51 " (cutoff:3.500A) removed outlier: 9.377A pdb=" N PHE c 53 " --> pdb=" O SER c 93 " (cutoff:3.500A) removed outlier: 11.041A pdb=" N SER c 93 " --> pdb=" O PHE c 53 " (cutoff:3.500A) removed outlier: 15.430A pdb=" N LEU c 55 " --> pdb=" O LEU c 91 " (cutoff:3.500A) removed outlier: 18.152A pdb=" N LEU c 91 " --> pdb=" O LEU c 55 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'c' and resid 81 through 84 removed outlier: 4.613A pdb=" N ASP c 107 " --> pdb=" O HIS c 126 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N HIS c 126 " --> pdb=" O ASP c 107 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'c' and resid 146 through 153 Processing sheet with id=AJ2, first strand: chain 'c' and resid 234 through 235 Processing sheet with id=AJ3, first strand: chain 'c' and resid 172 through 174 removed outlier: 3.574A pdb=" N ASP c 174 " --> pdb=" O ALA c 225 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ALA c 225 " --> pdb=" O ASP c 174 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'c' and resid 178 through 180 Processing sheet with id=AJ5, first strand: chain 'c' and resid 272 through 276 Processing sheet with id=AJ6, first strand: chain 'c' and resid 304 through 308 Processing sheet with id=AJ7, first strand: chain 'd' and resid 25 through 29 removed outlier: 5.599A pdb=" N SER d 25 " --> pdb=" O ASN d 21 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N ASN d 21 " --> pdb=" O SER d 25 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN d 21 " --> pdb=" O THR d 123 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'd' and resid 33 through 37 removed outlier: 8.379A pdb=" N ILE d 33 " --> pdb=" O SER d 50 " (cutoff:3.500A) removed outlier: 7.282A pdb=" N SER d 50 " --> pdb=" O ILE d 33 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N GLU d 35 " --> pdb=" O GLN d 48 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N GLN d 48 " --> pdb=" O GLU d 35 " (cutoff:3.500A) removed outlier: 9.466A pdb=" N SER d 50 " --> pdb=" O MET d 68 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N MET d 68 " --> pdb=" O SER d 50 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N TYR d 64 " --> pdb=" O GLY d 54 " (cutoff:3.500A) removed outlier: 9.257A pdb=" N LYS d 56 " --> pdb=" O LEU d 62 " (cutoff:3.500A) removed outlier: 8.912A pdb=" N LEU d 62 " --> pdb=" O LYS d 56 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'd' and resid 33 through 37 removed outlier: 8.379A pdb=" N ILE d 33 " --> pdb=" O SER d 50 " (cutoff:3.500A) removed outlier: 7.282A pdb=" N SER d 50 " --> pdb=" O ILE d 33 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N GLU d 35 " --> pdb=" O GLN d 48 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N GLN d 48 " --> pdb=" O GLU d 35 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N TYR d 97 " --> pdb=" O THR d 49 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N ALA d 51 " --> pdb=" O HIS d 95 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N HIS d 95 " --> pdb=" O ALA d 51 " (cutoff:3.500A) removed outlier: 9.130A pdb=" N PHE d 53 " --> pdb=" O SER d 93 " (cutoff:3.500A) removed outlier: 10.767A pdb=" N SER d 93 " --> pdb=" O PHE d 53 " (cutoff:3.500A) removed outlier: 16.333A pdb=" N LEU d 55 " --> pdb=" O LEU d 91 " (cutoff:3.500A) removed outlier: 18.594A pdb=" N LEU d 91 " --> pdb=" O LEU d 55 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'd' and resid 146 through 153 Processing sheet with id=AK2, first strand: chain 'd' and resid 163 through 164 Processing sheet with id=AK3, first strand: chain 'd' and resid 166 through 167 Processing sheet with id=AK4, first strand: chain 'd' and resid 172 through 174 removed outlier: 4.007A pdb=" N ALA d 225 " --> pdb=" O ASP d 174 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'd' and resid 178 through 181 removed outlier: 3.854A pdb=" N VAL d 185 " --> pdb=" O THR d 215 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'd' and resid 272 through 276 1229 hydrogen bonds defined for protein. 3048 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: 7.79 Time building geometry restraints manager: 3.61 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.15 - 1.28: 5163 1.28 - 1.42: 8705 1.42 - 1.55: 18551 1.55 - 1.69: 6 1.69 - 1.82: 255 Bond restraints: 32680 Sorted by residual: bond pdb=" CZ ARG C 37 " pdb=" NH1 ARG C 37 " ideal model delta sigma weight residual 1.323 1.242 0.081 1.40e-02 5.10e+03 3.33e+01 bond pdb=" CB THR B 400 " pdb=" OG1 THR B 400 " ideal model delta sigma weight residual 1.433 1.341 0.092 1.60e-02 3.91e+03 3.28e+01 bond pdb=" CZ ARG C 37 " pdb=" NH2 ARG C 37 " ideal model delta sigma weight residual 1.330 1.256 0.074 1.30e-02 5.92e+03 3.22e+01 bond pdb=" CE LYS a 333 " pdb=" NZ LYS a 333 " ideal model delta sigma weight residual 1.489 1.322 0.167 3.00e-02 1.11e+03 3.09e+01 bond pdb=" CZ ARG c 37 " pdb=" NH2 ARG c 37 " ideal model delta sigma weight residual 1.330 1.260 0.070 1.30e-02 5.92e+03 2.89e+01 ... (remaining 32675 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.51: 36911 2.51 - 5.03: 7033 5.03 - 7.54: 572 7.54 - 10.06: 23 10.06 - 12.57: 3 Bond angle restraints: 44542 Sorted by residual: angle pdb=" CA ASP S 111 " pdb=" CB ASP S 111 " pdb=" CG ASP S 111 " ideal model delta sigma weight residual 112.60 119.07 -6.47 1.00e+00 1.00e+00 4.18e+01 angle pdb=" CA ASP D 380 " pdb=" CB ASP D 380 " pdb=" CG ASP D 380 " ideal model delta sigma weight residual 112.60 118.58 -5.98 1.00e+00 1.00e+00 3.58e+01 angle pdb=" N ARG Q 199 " pdb=" CA ARG Q 199 " pdb=" C ARG Q 199 " ideal model delta sigma weight residual 108.26 118.13 -9.87 1.66e+00 3.63e-01 3.54e+01 angle pdb=" CA ASP B 312 " pdb=" CB ASP B 312 " pdb=" CG ASP B 312 " ideal model delta sigma weight residual 112.60 118.46 -5.86 1.00e+00 1.00e+00 3.44e+01 angle pdb=" CA PHE P 134 " pdb=" CB PHE P 134 " pdb=" CG PHE P 134 " ideal model delta sigma weight residual 113.80 119.65 -5.85 1.00e+00 1.00e+00 3.43e+01 ... (remaining 44537 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.25: 18036 21.25 - 42.50: 1422 42.50 - 63.75: 255 63.75 - 85.01: 77 85.01 - 106.26: 24 Dihedral angle restraints: 19814 sinusoidal: 8032 harmonic: 11782 Sorted by residual: dihedral pdb=" CB CYS b 22 " pdb=" SG CYS b 22 " pdb=" SG CYS b 27 " pdb=" CB CYS b 27 " ideal model delta sinusoidal sigma weight residual -86.00 -149.72 63.72 1 1.00e+01 1.00e-02 5.35e+01 dihedral pdb=" CB CYS b 393 " pdb=" SG CYS b 393 " pdb=" SG CYS b 413 " pdb=" CB CYS b 413 " ideal model delta sinusoidal sigma weight residual 93.00 156.36 -63.36 1 1.00e+01 1.00e-02 5.29e+01 dihedral pdb=" CB CYS b 201 " pdb=" SG CYS b 201 " pdb=" SG CYS b 217 " pdb=" CB CYS b 217 " ideal model delta sinusoidal sigma weight residual 93.00 149.53 -56.53 1 1.00e+01 1.00e-02 4.31e+01 ... (remaining 19811 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.389: 4996 0.389 - 0.778: 3 0.778 - 1.167: 0 1.167 - 1.557: 0 1.557 - 1.946: 1 Chirality restraints: 5000 Sorted by residual: chirality pdb=" C1 NAG G 2 " pdb=" O4 NAG G 1 " pdb=" C2 NAG G 2 " pdb=" O5 NAG G 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.14 -0.26 2.00e-02 2.50e+03 1.69e+02 chirality pdb=" C1 NAG E 2 " pdb=" O4 NAG E 1 " pdb=" C2 NAG E 2 " pdb=" O5 NAG E 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.14 -0.26 2.00e-02 2.50e+03 1.68e+02 chirality pdb=" C1 NAG F 2 " pdb=" O4 NAG F 1 " pdb=" C2 NAG F 2 " pdb=" O5 NAG F 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.14 -0.26 2.00e-02 2.50e+03 1.67e+02 ... (remaining 4997 not shown) Planarity restraints: 5726 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN d 315 " -0.194 2.00e-02 2.50e+03 2.71e-01 9.16e+02 pdb=" CG ASN d 315 " 0.101 2.00e-02 2.50e+03 pdb=" OD1 ASN d 315 " -0.042 2.00e-02 2.50e+03 pdb=" ND2 ASN d 315 " 0.459 2.00e-02 2.50e+03 pdb=" C1 NAG d 501 " -0.325 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 134 " -0.177 2.00e-02 2.50e+03 2.60e-01 8.44e+02 pdb=" CG ASN B 134 " 0.073 2.00e-02 2.50e+03 pdb=" OD1 ASN B 134 " -0.040 2.00e-02 2.50e+03 pdb=" ND2 ASN B 134 " 0.452 2.00e-02 2.50e+03 pdb=" C1 NAG F 1 " -0.309 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN c 315 " 0.027 2.00e-02 2.50e+03 1.99e-01 4.93e+02 pdb=" CG ASN c 315 " 0.054 2.00e-02 2.50e+03 pdb=" OD1 ASN c 315 " -0.176 2.00e-02 2.50e+03 pdb=" ND2 ASN c 315 " 0.329 2.00e-02 2.50e+03 pdb=" C1 NAG c 501 " -0.233 2.00e-02 2.50e+03 ... (remaining 5723 not shown) Histogram of nonbonded interaction distances: 2.00 - 2.58: 105 2.58 - 3.16: 27535 3.16 - 3.74: 53045 3.74 - 4.32: 70342 4.32 - 4.90: 113310 Nonbonded interactions: 264337 Sorted by model distance: nonbonded pdb=" ND2 ASN C 134 " pdb=" N2 NAG G 1 " model vdw 2.004 3.200 nonbonded pdb=" CG2 VAL A 432 " pdb=" CD2 LEU A 436 " model vdw 2.029 3.880 nonbonded pdb=" OG1 THR d 293 " pdb=" OG1 THR d 326 " model vdw 2.070 3.040 nonbonded pdb=" O ASN d 302 " pdb=" ND2 ASN d 302 " model vdw 2.196 3.120 nonbonded pdb=" OG1 THR C 289 " pdb=" OE1 GLU C 293 " model vdw 2.206 3.040 ... (remaining 264332 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.01 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' } ncs_group { reference = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' } ncs_group { reference = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' } ncs_group { reference = chain 'a' selection = (chain 'b' and resid 2 through 501) selection = (chain 'c' and resid 2 through 501) selection = chain 'd' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 1.030 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: 0.020 Extract box with map and model: 0.560 Check model and map are aligned: 0.100 Set scattering table: 0.080 Process input model: 31.010 Find NCS groups from input model: 0.730 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 35.080 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7625 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 : 0.014 0.477 32754 Z= 0.825 Angle : 1.893 31.739 44704 Z= 1.243 Chirality : 0.110 1.946 5000 Planarity : 0.019 0.222 5720 Dihedral : 16.467 106.258 12094 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 5.75 Ramachandran Plot: Outliers : 0.32 % Allowed : 7.60 % Favored : 92.08 % Rotamer: Outliers : 5.97 % Allowed : 17.06 % Favored : 76.97 % Cbeta Deviations : 0.21 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.01 (0.12), residues: 4054 helix: -0.86 (0.21), residues: 476 sheet: -0.93 (0.15), residues: 1051 loop : -1.66 (0.11), residues: 2527 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.002 ARG B 21 TYR 0.268 0.026 TYR C 321 PHE 0.156 0.013 PHE a 53 TRP 0.234 0.024 TRP b 233 HIS 0.024 0.004 HIS b 253 Details of bonding type rmsd/Z covalent geometry : bond 0.01345 / 0.81 (32680) covalent geometry : angle 1.87588 / 1.24 (44542) SS BOND : bond 0.01101 / 0.73 ( 60) SS BOND : angle 2.27750 / 1.58 ( 120) hydrogen bonds : bond 0.17246 / 11.54 ( 1180) hydrogen bonds : angle 8.98436 / 6.15 ( 3048) link_BETA1-4 : bond 0.04528 / 2.35 ( 8) link_BETA1-4 : angle 6.74347 / 3.98 ( 24) link_NAG-ASN : bond 0.19500 / 9.29 ( 6) link_NAG-ASN : angle 9.68029 / 5.78 ( 18) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1903 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 208 poor density : 1695 time to evaluate : 1.235 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.8586 (mmtp) cc_final: 0.8006 (mmtp) REVERT: A 16 LYS cc_start: 0.8954 (mmmm) cc_final: 0.7814 (mmmm) REVERT: A 20 GLU cc_start: 0.7987 (mm-30) cc_final: 0.7500 (mm-30) REVERT: A 35 ASN cc_start: 0.8532 (p0) cc_final: 0.8082 (p0) REVERT: A 37 ARG cc_start: 0.7857 (mtm-85) cc_final: 0.6734 (mtm-85) REVERT: A 46 TYR cc_start: 0.8189 (p90) cc_final: 0.7618 (p90) REVERT: A 51 TYR cc_start: 0.8198 (p90) cc_final: 0.7110 (p90) REVERT: A 54 LYS cc_start: 0.7926 (OUTLIER) cc_final: 0.7318 (ptpp) REVERT: A 55 VAL cc_start: 0.8586 (OUTLIER) cc_final: 0.8360 (m) REVERT: A 67 GLN cc_start: 0.8830 (pm20) cc_final: 0.8553 (mp10) REVERT: A 71 LYS cc_start: 0.9273 (ptpp) cc_final: 0.8862 (ptpp) REVERT: A 88 MET cc_start: 0.7272 (tpp) cc_final: 0.6893 (tpp) REVERT: A 99 GLU cc_start: 0.8591 (tm-30) cc_final: 0.7968 (tm-30) REVERT: A 107 TYR cc_start: 0.8133 (p90) cc_final: 0.7507 (p90) REVERT: A 110 ARG cc_start: 0.8203 (ttp-110) cc_final: 0.7910 (ttp-170) REVERT: A 120 LYS cc_start: 0.7892 (ptpp) cc_final: 0.7475 (ptpp) REVERT: A 130 GLN cc_start: 0.8375 (pt0) cc_final: 0.7485 (pt0) REVERT: A 135 ILE cc_start: 0.8319 (OUTLIER) cc_final: 0.7997 (mt) REVERT: A 156 LYS cc_start: 0.9009 (mttt) cc_final: 0.8469 (mttt) REVERT: A 159 ASP cc_start: 0.8382 (OUTLIER) cc_final: 0.8099 (p0) REVERT: A 161 LYS cc_start: 0.8487 (mtmm) cc_final: 0.8134 (mtmm) REVERT: A 177 LYS cc_start: 0.8431 (mmmm) cc_final: 0.7868 (tptt) REVERT: A 197 LYS cc_start: 0.8704 (mmmm) cc_final: 0.8253 (mmmm) REVERT: A 204 LEU cc_start: 0.8598 (mt) cc_final: 0.8298 (mt) REVERT: A 205 GLN cc_start: 0.8654 (mp10) cc_final: 0.6934 (mt0) REVERT: A 217 ASN cc_start: 0.7871 (t0) cc_final: 0.7450 (t0) REVERT: A 219 ASN cc_start: 0.8844 (t0) cc_final: 0.7490 (t0) REVERT: A 220 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.8974 (tt) REVERT: A 221 LYS cc_start: 0.8431 (mttt) cc_final: 0.8056 (mptt) REVERT: A 224 ARG cc_start: 0.8535 (tpp-160) cc_final: 0.8256 (tpp-160) REVERT: A 229 ILE cc_start: 0.8808 (tp) cc_final: 0.8410 (mp) REVERT: A 234 PHE cc_start: 0.9018 (p90) cc_final: 0.8613 (p90) REVERT: A 236 GLN cc_start: 0.7959 (pm20) cc_final: 0.7076 (pm20) REVERT: A 246 ARG cc_start: 0.8390 (ttt-90) cc_final: 0.7956 (ttt-90) REVERT: A 265 GLU cc_start: 0.8591 (mp0) cc_final: 0.8153 (mp0) REVERT: A 270 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7372 (mt-10) REVERT: A 293 GLU cc_start: 0.8504 (tm-30) cc_final: 0.8230 (tm-30) REVERT: A 299 ASP cc_start: 0.8416 (t0) cc_final: 0.7894 (t0) REVERT: A 331 ILE cc_start: 0.8516 (mt) cc_final: 0.8167 (mp) REVERT: A 341 LYS cc_start: 0.8793 (ttpt) cc_final: 0.8500 (ttpt) REVERT: A 342 GLU cc_start: 0.8085 (mp0) cc_final: 0.7633 (mp0) REVERT: A 349 GLU cc_start: 0.9017 (OUTLIER) cc_final: 0.8754 (tp30) REVERT: A 356 HIS cc_start: 0.8284 (m90) cc_final: 0.8037 (m170) REVERT: A 367 LYS cc_start: 0.8233 (tptp) cc_final: 0.7968 (tptp) REVERT: A 371 CYS cc_start: 0.8009 (m) cc_final: 0.7762 (m) REVERT: A 387 HIS cc_start: 0.8635 (m-70) cc_final: 0.7800 (m-70) REVERT: A 397 GLU cc_start: 0.7914 (tt0) cc_final: 0.7675 (tt0) REVERT: B 16 LYS cc_start: 0.8441 (OUTLIER) cc_final: 0.7654 (mmtt) REVERT: B 19 VAL cc_start: 0.7963 (t) cc_final: 0.7742 (t) REVERT: B 28 HIS cc_start: 0.8272 (t70) cc_final: 0.6691 (t70) REVERT: B 30 GLN cc_start: 0.8071 (mm110) cc_final: 0.6318 (mm-40) REVERT: B 44 LEU cc_start: 0.9025 (tp) cc_final: 0.8816 (tp) REVERT: B 46 TYR cc_start: 0.8912 (p90) cc_final: 0.8638 (p90) REVERT: B 47 ILE cc_start: 0.8534 (mm) cc_final: 0.8272 (mm) REVERT: B 51 TYR cc_start: 0.7956 (p90) cc_final: 0.7509 (p90) REVERT: B 75 ASP cc_start: 0.7578 (m-30) cc_final: 0.7012 (m-30) REVERT: B 76 TYR cc_start: 0.7872 (t80) cc_final: 0.7565 (t80) REVERT: B 77 GLN cc_start: 0.8604 (mp10) cc_final: 0.8126 (mp10) REVERT: B 80 VAL cc_start: 0.8808 (m) cc_final: 0.8549 (m) REVERT: B 85 TYR cc_start: 0.8551 (t80) cc_final: 0.8177 (t80) REVERT: B 88 MET cc_start: 0.8276 (tpp) cc_final: 0.7878 (tpp) REVERT: B 102 GLN cc_start: 0.8692 (tt0) cc_final: 0.8458 (tt0) REVERT: B 103 MET cc_start: 0.8391 (tpp) cc_final: 0.8174 (tpp) REVERT: B 110 ARG cc_start: 0.8600 (ttp80) cc_final: 0.7918 (ttp-170) REVERT: B 112 GLU cc_start: 0.8858 (mt-10) cc_final: 0.8463 (mt-10) REVERT: B 120 LYS cc_start: 0.8414 (mtmm) cc_final: 0.8141 (mtmm) REVERT: B 130 GLN cc_start: 0.7596 (pp30) cc_final: 0.7278 (pp30) REVERT: B 135 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8538 (mp) REVERT: B 177 LYS cc_start: 0.8198 (mtpp) cc_final: 0.7701 (mtpp) REVERT: B 187 ASN cc_start: 0.7962 (m-40) cc_final: 0.7737 (m-40) REVERT: B 188 TYR cc_start: 0.8366 (t80) cc_final: 0.8001 (t80) REVERT: B 201 PHE cc_start: 0.8570 (t80) cc_final: 0.8302 (t80) REVERT: B 213 ASP cc_start: 0.8602 (t0) cc_final: 0.8255 (t0) REVERT: B 217 ASN cc_start: 0.7630 (p0) cc_final: 0.6984 (p0) REVERT: B 219 ASN cc_start: 0.8732 (m110) cc_final: 0.8406 (m110) REVERT: B 220 LEU cc_start: 0.9035 (mp) cc_final: 0.8736 (mp) REVERT: B 242 GLU cc_start: 0.8546 (mp0) cc_final: 0.7998 (mp0) REVERT: B 243 ARG cc_start: 0.8916 (tmm-80) cc_final: 0.8449 (ttt90) REVERT: B 311 SER cc_start: 0.8679 (t) cc_final: 0.8191 (m) REVERT: B 339 VAL cc_start: 0.7865 (t) cc_final: 0.7143 (m) REVERT: B 342 GLU cc_start: 0.8094 (mp0) cc_final: 0.7643 (mp0) REVERT: B 343 ASN cc_start: 0.8694 (m-40) cc_final: 0.8067 (m-40) REVERT: B 378 LYS cc_start: 0.8275 (mmmm) cc_final: 0.7998 (mmmm) REVERT: B 387 HIS cc_start: 0.8793 (m-70) cc_final: 0.8488 (m-70) REVERT: B 394 GLN cc_start: 0.8757 (mm-40) cc_final: 0.7889 (mm-40) REVERT: B 399 PHE cc_start: 0.8636 (t80) cc_final: 0.8294 (t80) REVERT: B 421 PHE cc_start: 0.7940 (m-80) cc_final: 0.7611 (m-80) REVERT: B 432 VAL cc_start: 0.8826 (OUTLIER) cc_final: 0.8497 (p) REVERT: C 7 MET cc_start: 0.8113 (tmm) cc_final: 0.7907 (tmm) REVERT: C 10 LYS cc_start: 0.8985 (mtmm) cc_final: 0.8620 (mtmm) REVERT: C 24 TYR cc_start: 0.8800 (m-80) cc_final: 0.8586 (m-80) REVERT: C 37 ARG cc_start: 0.7649 (mtm-85) cc_final: 0.6793 (mtm-85) REVERT: C 45 GLU cc_start: 0.8106 (mm-30) cc_final: 0.7561 (mm-30) REVERT: C 50 LYS cc_start: 0.8291 (tttt) cc_final: 0.7706 (tttt) REVERT: C 52 LYS cc_start: 0.7892 (ttpt) cc_final: 0.7403 (ttpt) REVERT: C 54 LYS cc_start: 0.8273 (mtmt) cc_final: 0.7991 (mtmt) REVERT: C 61 LYS cc_start: 0.8526 (ttmm) cc_final: 0.8108 (ttmm) REVERT: C 80 VAL cc_start: 0.9400 (m) cc_final: 0.9152 (t) REVERT: C 99 GLU cc_start: 0.8791 (tp30) cc_final: 0.8109 (tm-30) REVERT: C 102 GLN cc_start: 0.8457 (OUTLIER) cc_final: 0.7902 (tm-30) REVERT: C 109 GLU cc_start: 0.7637 (tt0) cc_final: 0.7368 (tt0) REVERT: C 120 LYS cc_start: 0.8358 (mtmt) cc_final: 0.7842 (mtmt) REVERT: C 123 LYS cc_start: 0.8607 (mtpp) cc_final: 0.8335 (mtpp) REVERT: C 188 TYR cc_start: 0.8219 (t80) cc_final: 0.7596 (t80) REVERT: C 197 LYS cc_start: 0.8368 (tppt) cc_final: 0.8063 (tppt) REVERT: C 205 GLN cc_start: 0.7252 (mt0) cc_final: 0.6878 (mt0) REVERT: C 213 ASP cc_start: 0.8162 (p0) cc_final: 0.7662 (p0) REVERT: C 226 GLN cc_start: 0.8816 (pm20) cc_final: 0.8562 (pm20) REVERT: C 233 PRO cc_start: 0.8622 (Cg_exo) cc_final: 0.8397 (Cg_endo) REVERT: C 243 ARG cc_start: 0.8679 (OUTLIER) cc_final: 0.8230 (tmt-80) REVERT: C 245 LYS cc_start: 0.9056 (mtpp) cc_final: 0.8841 (mmtp) REVERT: C 268 ARG cc_start: 0.8062 (ptt-90) cc_final: 0.7817 (ptt-90) REVERT: C 270 GLU cc_start: 0.8039 (mt-10) cc_final: 0.7690 (mt-10) REVERT: C 279 ILE cc_start: 0.8658 (mm) cc_final: 0.8365 (mm) REVERT: C 280 SER cc_start: 0.8471 (m) cc_final: 0.7905 (p) REVERT: C 290 ARG cc_start: 0.8780 (mmm-85) cc_final: 0.8426 (mmm-85) REVERT: C 299 ASP cc_start: 0.7700 (t0) cc_final: 0.7363 (t0) REVERT: C 309 TYR cc_start: 0.8441 (p90) cc_final: 0.8035 (p90) REVERT: C 342 GLU cc_start: 0.7771 (mp0) cc_final: 0.7487 (mp0) REVERT: C 344 ASP cc_start: 0.8780 (p0) cc_final: 0.8383 (p0) REVERT: C 345 VAL cc_start: 0.9431 (m) cc_final: 0.9222 (p) REVERT: C 357 PHE cc_start: 0.8083 (p90) cc_final: 0.7875 (p90) REVERT: C 363 HIS cc_start: 0.8112 (m-70) cc_final: 0.7785 (m170) REVERT: C 367 LYS cc_start: 0.8581 (ttmm) cc_final: 0.8341 (ttmm) REVERT: C 388 ILE cc_start: 0.9009 (mm) cc_final: 0.8781 (mm) REVERT: D 9 ASN cc_start: 0.9054 (t0) cc_final: 0.8174 (t0) REVERT: D 24 TYR cc_start: 0.8652 (m-80) cc_final: 0.8144 (m-80) REVERT: D 30 GLN cc_start: 0.8063 (tp-100) cc_final: 0.7553 (tp40) REVERT: D 38 ILE cc_start: 0.8105 (mm) cc_final: 0.7769 (mm) REVERT: D 52 LYS cc_start: 0.8238 (ttpt) cc_final: 0.7736 (ttpt) REVERT: D 77 GLN cc_start: 0.7982 (mm110) cc_final: 0.7769 (mm110) REVERT: D 88 MET cc_start: 0.8359 (tpp) cc_final: 0.8114 (tpp) REVERT: D 89 TRP cc_start: 0.8486 (p-90) cc_final: 0.8257 (p-90) REVERT: D 93 TYR cc_start: 0.8058 (t80) cc_final: 0.7537 (t80) REVERT: D 101 THR cc_start: 0.7824 (p) cc_final: 0.7614 (p) REVERT: D 104 SER cc_start: 0.9018 (OUTLIER) cc_final: 0.8340 (p) REVERT: D 112 GLU cc_start: 0.9279 (OUTLIER) cc_final: 0.8545 (mp0) REVERT: D 115 SER cc_start: 0.9210 (t) cc_final: 0.8918 (p) REVERT: D 120 LYS cc_start: 0.8013 (mtmm) cc_final: 0.7619 (mtmm) REVERT: D 123 LYS cc_start: 0.9067 (ttmm) cc_final: 0.8663 (ttmm) REVERT: D 135 ILE cc_start: 0.8140 (mm) cc_final: 0.7931 (tp) REVERT: D 140 VAL cc_start: 0.8929 (t) cc_final: 0.8464 (t) REVERT: D 143 ARG cc_start: 0.8581 (tpp80) cc_final: 0.8149 (tpp80) REVERT: D 152 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7753 (mm-30) REVERT: D 156 LYS cc_start: 0.8828 (tttp) cc_final: 0.8408 (tttp) REVERT: D 159 ASP cc_start: 0.7436 (t0) cc_final: 0.7146 (t0) REVERT: D 161 LYS cc_start: 0.8579 (mtmm) cc_final: 0.8149 (mtmm) REVERT: D 162 LEU cc_start: 0.8706 (tp) cc_final: 0.8484 (tp) REVERT: D 177 LYS cc_start: 0.7794 (mtpp) cc_final: 0.7204 (mtpp) REVERT: D 179 VAL cc_start: 0.8381 (p) cc_final: 0.7965 (m) REVERT: D 184 GLU cc_start: 0.7435 (pm20) cc_final: 0.6401 (pm20) REVERT: D 185 VAL cc_start: 0.7722 (OUTLIER) cc_final: 0.7495 (p) REVERT: D 186 TYR cc_start: 0.7712 (m-80) cc_final: 0.7219 (m-80) REVERT: D 192 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7472 (mm-30) REVERT: D 197 LYS cc_start: 0.8622 (mmtt) cc_final: 0.8262 (mmtt) REVERT: D 213 ASP cc_start: 0.8540 (p0) cc_final: 0.8230 (p0) REVERT: D 223 GLN cc_start: 0.7903 (mp10) cc_final: 0.7334 (mp10) REVERT: D 231 HIS cc_start: 0.8909 (p90) cc_final: 0.8234 (p-80) REVERT: D 244 TRP cc_start: 0.8940 (t60) cc_final: 0.8532 (t60) REVERT: D 246 ARG cc_start: 0.8542 (mtm180) cc_final: 0.8015 (mtm180) REVERT: D 248 LYS cc_start: 0.8076 (tppp) cc_final: 0.7495 (ttmm) REVERT: D 268 ARG cc_start: 0.7796 (mtm110) cc_final: 0.7318 (mtm110) REVERT: D 277 ILE cc_start: 0.8531 (mm) cc_final: 0.8238 (mm) REVERT: D 279 ILE cc_start: 0.8726 (mm) cc_final: 0.8510 (mm) REVERT: D 280 SER cc_start: 0.7987 (p) cc_final: 0.7764 (p) REVERT: D 301 GLU cc_start: 0.8855 (OUTLIER) cc_final: 0.8593 (tm-30) REVERT: D 306 GLU cc_start: 0.8164 (tm-30) cc_final: 0.7794 (tm-30) REVERT: D 358 SER cc_start: 0.8074 (t) cc_final: 0.7800 (t) REVERT: D 363 HIS cc_start: 0.8515 (m90) cc_final: 0.8211 (m-70) REVERT: D 369 GLN cc_start: 0.8123 (mt0) cc_final: 0.7845 (mt0) REVERT: D 378 LYS cc_start: 0.8193 (mmmm) cc_final: 0.7788 (mmmm) REVERT: D 412 LYS cc_start: 0.9050 (mttm) cc_final: 0.8765 (mttm) REVERT: P 134 PHE cc_start: 0.8225 (m-10) cc_final: 0.7934 (m-10) REVERT: P 170 MET cc_start: 0.8622 (mtt) cc_final: 0.8372 (ptp) REVERT: P 228 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8452 (mt) REVERT: P 233 GLU cc_start: 0.7928 (OUTLIER) cc_final: 0.7289 (tp30) REVERT: P 252 LYS cc_start: 0.7692 (OUTLIER) cc_final: 0.7467 (mptt) REVERT: Q 163 TYR cc_start: 0.8405 (p90) cc_final: 0.8098 (p90) REVERT: Q 168 GLN cc_start: 0.8556 (OUTLIER) cc_final: 0.8093 (tp-100) REVERT: Q 177 TYR cc_start: 0.8221 (p90) cc_final: 0.7979 (p90) REVERT: Q 186 TYR cc_start: 0.8035 (m-80) cc_final: 0.7718 (m-80) REVERT: Q 189 HIS cc_start: 0.8490 (t-90) cc_final: 0.8203 (t70) REVERT: Q 190 HIS cc_start: 0.8356 (m-70) cc_final: 0.7870 (m-70) REVERT: Q 217 LEU cc_start: 0.8415 (mt) cc_final: 0.8018 (mt) REVERT: Q 241 VAL cc_start: 0.7179 (OUTLIER) cc_final: 0.6653 (t) REVERT: Q 243 THR cc_start: 0.7694 (t) cc_final: 0.7410 (m) REVERT: Q 245 ASN cc_start: 0.8816 (p0) cc_final: 0.8438 (p0) REVERT: Q 253 ASP cc_start: 0.8311 (t0) cc_final: 0.7894 (p0) REVERT: R 135 LYS cc_start: 0.8020 (ptmm) cc_final: 0.7473 (ptmm) REVERT: R 139 VAL cc_start: 0.9308 (m) cc_final: 0.8813 (p) REVERT: R 163 TYR cc_start: 0.8641 (p90) cc_final: 0.8049 (p90) REVERT: R 177 TYR cc_start: 0.8603 (p90) cc_final: 0.7884 (p90) REVERT: R 190 HIS cc_start: 0.9057 (m90) cc_final: 0.8855 (m90) REVERT: R 199 ARG cc_start: 0.8935 (mmt-90) cc_final: 0.8591 (mmt180) REVERT: R 218 ASP cc_start: 0.8901 (p0) cc_final: 0.8664 (p0) REVERT: R 220 LYS cc_start: 0.9068 (mttt) cc_final: 0.8826 (mttt) REVERT: S 112 LYS cc_start: 0.8166 (mtmp) cc_final: 0.7665 (mtmp) REVERT: S 114 PHE cc_start: 0.8280 (m-80) cc_final: 0.8059 (m-80) REVERT: S 129 VAL cc_start: 0.9476 (m) cc_final: 0.9208 (m) REVERT: S 134 PHE cc_start: 0.8698 (m-10) cc_final: 0.8308 (m-10) REVERT: S 154 LYS cc_start: 0.8695 (mmmm) cc_final: 0.8427 (mmmm) REVERT: S 200 PHE cc_start: 0.8816 (m-80) cc_final: 0.8564 (m-80) REVERT: S 217 LEU cc_start: 0.9093 (mm) cc_final: 0.8823 (mm) REVERT: S 244 TRP cc_start: 0.7534 (m-90) cc_final: 0.7302 (m-90) REVERT: a 5 HIS cc_start: 0.8752 (m90) cc_final: 0.8402 (m170) REVERT: a 9 TYR cc_start: 0.9041 (m-80) cc_final: 0.8732 (m-80) REVERT: a 10 LYS cc_start: 0.9223 (mtmm) cc_final: 0.8960 (mmmt) REVERT: a 13 ARG cc_start: 0.8639 (ttp-170) cc_final: 0.8188 (mtm110) REVERT: a 26 ARG cc_start: 0.8737 (tpp80) cc_final: 0.8455 (tpp80) REVERT: a 53 PHE cc_start: 0.7782 (m-80) cc_final: 0.6739 (m-80) REVERT: a 67 PHE cc_start: 0.8221 (p90) cc_final: 0.7901 (p90) REVERT: a 69 ASN cc_start: 0.8964 (m110) cc_final: 0.8589 (m-40) REVERT: a 97 TYR cc_start: 0.7832 (m-80) cc_final: 0.7200 (m-80) REVERT: a 129 GLU cc_start: 0.7637 (OUTLIER) cc_final: 0.7310 (pm20) REVERT: a 138 TYR cc_start: 0.8773 (p90) cc_final: 0.7446 (p90) REVERT: a 151 ASN cc_start: 0.8972 (m-40) cc_final: 0.8577 (m-40) REVERT: a 165 GLU cc_start: 0.7757 (pt0) cc_final: 0.6601 (pt0) REVERT: a 198 TYR cc_start: 0.8736 (t80) cc_final: 0.8491 (t80) REVERT: a 235 TYR cc_start: 0.8630 (t80) cc_final: 0.8230 (t80) REVERT: a 236 ASN cc_start: 0.8982 (p0) cc_final: 0.8192 (p0) REVERT: a 260 LYS cc_start: 0.9095 (tppt) cc_final: 0.8862 (tppt) REVERT: a 262 LYS cc_start: 0.8669 (mmmt) cc_final: 0.8452 (mmmt) REVERT: a 270 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7590 (mm-30) REVERT: a 293 THR cc_start: 0.8475 (OUTLIER) cc_final: 0.8218 (m) REVERT: a 318 VAL cc_start: 0.8975 (t) cc_final: 0.8612 (m) REVERT: a 324 GLU cc_start: 0.7587 (tm-30) cc_final: 0.7053 (tm-30) REVERT: a 325 TYR cc_start: 0.8227 (p90) cc_final: 0.7774 (p90) REVERT: a 333 LYS cc_start: 0.8407 (ptpp) cc_final: 0.8185 (ptpp) REVERT: a 339 GLU cc_start: 0.8222 (mp0) cc_final: 0.7726 (mp0) REVERT: a 344 ASN cc_start: 0.8767 (t0) cc_final: 0.8524 (t0) REVERT: a 385 LEU cc_start: 0.8999 (pp) cc_final: 0.8642 (pp) REVERT: a 390 ARG cc_start: 0.8656 (mtt180) cc_final: 0.8424 (mmp80) REVERT: b 10 LYS cc_start: 0.9428 (mtmt) cc_final: 0.8994 (mtmm) REVERT: b 15 TYR cc_start: 0.7300 (p90) cc_final: 0.7047 (p90) REVERT: b 18 ASP cc_start: 0.7473 (t70) cc_final: 0.7189 (t0) REVERT: b 29 SER cc_start: 0.8441 (t) cc_final: 0.8219 (t) REVERT: b 34 GLU cc_start: 0.6855 (mt-10) cc_final: 0.5791 (mt-10) REVERT: b 35 GLU cc_start: 0.7529 (tm-30) cc_final: 0.6702 (tm-30) REVERT: b 44 VAL cc_start: 0.8855 (p) cc_final: 0.8590 (m) REVERT: b 52 MET cc_start: 0.8234 (mtp) cc_final: 0.7668 (mtp) REVERT: b 53 PHE cc_start: 0.8636 (m-80) cc_final: 0.7751 (m-80) REVERT: b 56 LYS cc_start: 0.8531 (ptpp) cc_final: 0.8283 (ptmm) REVERT: b 65 MET cc_start: 0.8272 (ptm) cc_final: 0.7855 (ptm) REVERT: b 66 SER cc_start: 0.8434 (p) cc_final: 0.7985 (p) REVERT: b 67 PHE cc_start: 0.8316 (p90) cc_final: 0.8113 (p90) REVERT: b 69 ASN cc_start: 0.7491 (p0) cc_final: 0.7011 (p0) REVERT: b 74 LYS cc_start: 0.8695 (pttt) cc_final: 0.8330 (ptmm) REVERT: b 102 GLN cc_start: 0.9045 (tt0) cc_final: 0.8718 (tt0) REVERT: b 107 ASP cc_start: 0.8602 (m-30) cc_final: 0.8207 (m-30) REVERT: b 110 THR cc_start: 0.7894 (m) cc_final: 0.7475 (t) REVERT: b 129 GLU cc_start: 0.8292 (pt0) cc_final: 0.8065 (pt0) REVERT: b 138 TYR cc_start: 0.8449 (p90) cc_final: 0.7649 (p90) REVERT: b 143 GLU cc_start: 0.8405 (tt0) cc_final: 0.7815 (tt0) REVERT: b 152 ARG cc_start: 0.8033 (ttm-80) cc_final: 0.7700 (mtp85) REVERT: b 165 GLU cc_start: 0.6378 (tp30) cc_final: 0.6160 (tp30) REVERT: b 174 ASP cc_start: 0.8922 (t70) cc_final: 0.8605 (t0) REVERT: b 175 HIS cc_start: 0.8987 (p-80) cc_final: 0.8682 (p-80) REVERT: b 196 LYS cc_start: 0.9077 (tptt) cc_final: 0.8718 (tppt) REVERT: b 198 TYR cc_start: 0.8822 (t80) cc_final: 0.8530 (t80) REVERT: b 208 ILE cc_start: 0.9392 (mp) cc_final: 0.8900 (mp) REVERT: b 221 LYS cc_start: 0.9586 (mmmm) cc_final: 0.9228 (mmmm) REVERT: b 224 ARG cc_start: 0.8023 (mmt-90) cc_final: 0.7647 (mmt-90) REVERT: b 228 ILE cc_start: 0.8511 (mp) cc_final: 0.8077 (mp) REVERT: b 239 ARG cc_start: 0.8837 (mtt90) cc_final: 0.8236 (mtp85) REVERT: b 249 LYS cc_start: 0.8356 (OUTLIER) cc_final: 0.7535 (tttm) REVERT: b 260 LYS cc_start: 0.8967 (tppt) cc_final: 0.8734 (mmmt) REVERT: b 274 GLU cc_start: 0.8360 (mm-30) cc_final: 0.7470 (mm-30) REVERT: b 281 ILE cc_start: 0.8373 (mp) cc_final: 0.8165 (mp) REVERT: b 296 SER cc_start: 0.8645 (m) cc_final: 0.8174 (p) REVERT: b 336 TRP cc_start: 0.8522 (m-90) cc_final: 0.8146 (m-10) REVERT: b 358 ASN cc_start: 0.8617 (m-40) cc_final: 0.8327 (m-40) REVERT: b 376 MET cc_start: 0.8334 (ppp) cc_final: 0.8035 (ppp) REVERT: b 408 LEU cc_start: 0.8741 (mt) cc_final: 0.8409 (tp) REVERT: c 8 GLN cc_start: 0.8557 (tp-100) cc_final: 0.8169 (tp40) REVERT: c 10 LYS cc_start: 0.9522 (mmmm) cc_final: 0.9030 (mmmm) REVERT: c 13 ARG cc_start: 0.8487 (ptm-80) cc_final: 0.7936 (ptm-80) REVERT: c 18 ASP cc_start: 0.7684 (OUTLIER) cc_final: 0.7343 (t0) REVERT: c 33 ILE cc_start: 0.8653 (mt) cc_final: 0.8211 (mt) REVERT: c 35 GLU cc_start: 0.8352 (tp30) cc_final: 0.7650 (tp30) REVERT: c 61 ASP cc_start: 0.7974 (m-30) cc_final: 0.7421 (m-30) REVERT: c 65 MET cc_start: 0.8360 (ptp) cc_final: 0.7636 (ptp) REVERT: c 68 MET cc_start: 0.7489 (mmm) cc_final: 0.6419 (mmm) REVERT: c 71 LYS cc_start: 0.9034 (pttm) cc_final: 0.8788 (pttm) REVERT: c 76 ILE cc_start: 0.8814 (OUTLIER) cc_final: 0.8225 (pp) REVERT: c 97 TYR cc_start: 0.6864 (m-80) cc_final: 0.6427 (m-80) REVERT: c 107 ASP cc_start: 0.8644 (m-30) cc_final: 0.8215 (t0) REVERT: c 124 VAL cc_start: 0.8295 (OUTLIER) cc_final: 0.7985 (p) REVERT: c 127 LYS cc_start: 0.9218 (tttp) cc_final: 0.8866 (tttp) REVERT: c 128 VAL cc_start: 0.8605 (t) cc_final: 0.8294 (p) REVERT: c 129 GLU cc_start: 0.7723 (tt0) cc_final: 0.7030 (tt0) REVERT: c 143 GLU cc_start: 0.8355 (tt0) cc_final: 0.8152 (tt0) REVERT: c 166 MET cc_start: 0.8349 (ptt) cc_final: 0.8108 (ptt) REVERT: c 168 GLN cc_start: 0.8654 (mp10) cc_final: 0.8339 (mp10) REVERT: c 194 GLN cc_start: 0.8516 (tp40) cc_final: 0.8315 (tp40) REVERT: c 195 VAL cc_start: 0.8994 (t) cc_final: 0.8241 (p) REVERT: c 221 LYS cc_start: 0.9319 (mmmm) cc_final: 0.8930 (mmmm) REVERT: c 232 LYS cc_start: 0.8723 (tppp) cc_final: 0.8351 (tppt) REVERT: c 240 LEU cc_start: 0.8827 (mp) cc_final: 0.8525 (mp) REVERT: c 249 LYS cc_start: 0.8740 (OUTLIER) cc_final: 0.8529 (ptmm) REVERT: c 251 LYS cc_start: 0.8582 (ttpt) cc_final: 0.8168 (tttt) REVERT: c 260 LYS cc_start: 0.9184 (tppt) cc_final: 0.8801 (mmmt) REVERT: c 270 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8413 (mm-30) REVERT: c 283 HIS cc_start: 0.8541 (m-70) cc_final: 0.8333 (m-70) REVERT: c 285 HIS cc_start: 0.7996 (m90) cc_final: 0.7776 (m90) REVERT: c 291 LEU cc_start: 0.8471 (tp) cc_final: 0.8162 (tt) REVERT: c 292 LEU cc_start: 0.8205 (tp) cc_final: 0.7909 (tt) REVERT: c 311 PRO cc_start: 0.9288 (Cg_exo) cc_final: 0.8083 (Cg_endo) REVERT: c 329 ASN cc_start: 0.8392 (m-40) cc_final: 0.8098 (m-40) REVERT: c 333 LYS cc_start: 0.8420 (mtmm) cc_final: 0.8207 (mtmm) REVERT: c 376 MET cc_start: 0.7651 (tpp) cc_final: 0.7333 (tpp) REVERT: c 388 ARG cc_start: 0.9278 (ttp80) cc_final: 0.8993 (ttp80) REVERT: c 395 THR cc_start: 0.8972 (p) cc_final: 0.8417 (m) REVERT: c 399 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8549 (pp) REVERT: d 8 GLN cc_start: 0.8110 (pp30) cc_final: 0.7623 (pp30) REVERT: d 11 LEU cc_start: 0.8524 (tp) cc_final: 0.8117 (tp) REVERT: d 15 TYR cc_start: 0.8240 (p90) cc_final: 0.8007 (p90) REVERT: d 16 ILE cc_start: 0.8901 (mp) cc_final: 0.8691 (mp) REVERT: d 33 ILE cc_start: 0.8869 (mt) cc_final: 0.8595 (mt) REVERT: d 35 GLU cc_start: 0.7778 (OUTLIER) cc_final: 0.7066 (pp20) REVERT: d 49 THR cc_start: 0.8838 (OUTLIER) cc_final: 0.8539 (t) REVERT: d 74 LYS cc_start: 0.9054 (ttpp) cc_final: 0.8776 (ptmm) REVERT: d 76 ILE cc_start: 0.8984 (mm) cc_final: 0.8754 (mm) REVERT: d 102 GLN cc_start: 0.8719 (tt0) cc_final: 0.8513 (tt0) REVERT: d 113 PHE cc_start: 0.9240 (p90) cc_final: 0.7798 (p90) REVERT: d 137 LYS cc_start: 0.8757 (mmtp) cc_final: 0.8336 (mmtp) REVERT: d 138 TYR cc_start: 0.8218 (p90) cc_final: 0.7959 (p90) REVERT: d 152 ARG cc_start: 0.7873 (ttm170) cc_final: 0.7517 (ttm-80) REVERT: d 156 LYS cc_start: 0.9285 (tptt) cc_final: 0.8797 (tptt) REVERT: d 174 ASP cc_start: 0.8381 (t0) cc_final: 0.8095 (t70) REVERT: d 226 TYR cc_start: 0.7825 (OUTLIER) cc_final: 0.7271 (m-10) REVERT: d 232 LYS cc_start: 0.8544 (mmmm) cc_final: 0.7933 (mmmm) REVERT: d 235 TYR cc_start: 0.8521 (t80) cc_final: 0.7828 (t80) REVERT: d 236 ASN cc_start: 0.8906 (p0) cc_final: 0.8471 (p0) REVERT: d 252 LEU cc_start: 0.9026 (pt) cc_final: 0.8535 (pt) REVERT: d 260 LYS cc_start: 0.9207 (mmmm) cc_final: 0.8982 (mmmt) REVERT: d 262 LYS cc_start: 0.8698 (mmmt) cc_final: 0.7714 (mmmt) REVERT: d 270 GLU cc_start: 0.8476 (mm-30) cc_final: 0.8267 (mm-30) REVERT: d 274 GLU cc_start: 0.8096 (tm-30) cc_final: 0.7549 (tm-30) REVERT: d 284 LEU cc_start: 0.8851 (mp) cc_final: 0.8631 (mm) REVERT: d 287 ASP cc_start: 0.8479 (p0) cc_final: 0.8188 (p0) REVERT: d 303 PRO cc_start: 0.9205 (Cg_endo) cc_final: 0.8927 (Cg_exo) REVERT: d 310 ARG cc_start: 0.8481 (mtm-85) cc_final: 0.8249 (mtm-85) REVERT: d 339 GLU cc_start: 0.7486 (mm-30) cc_final: 0.6642 (mm-30) REVERT: d 340 SER cc_start: 0.8157 (t) cc_final: 0.7709 (p) outliers start: 208 outliers final: 88 residues processed: 1778 average time/residue: 0.2112 time to fit residues: 587.5771 Evaluate side-chains 1645 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 1526 time to evaluate : 1.108 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 VAL Chi-restraints excluded: chain A residue 45 GLU Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 55 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 143 ARG Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 332 HIS Chi-restraints excluded: chain A residue 349 GLU Chi-restraints excluded: chain A residue 359 THR Chi-restraints excluded: chain A residue 373 SER Chi-restraints excluded: chain A residue 421 PHE Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 29 LEU Chi-restraints excluded: chain B residue 63 CYS Chi-restraints excluded: chain B residue 71 LYS Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 185 VAL Chi-restraints excluded: chain B residue 205 GLN Chi-restraints excluded: chain B residue 303 LYS Chi-restraints excluded: chain B residue 329 CYS Chi-restraints excluded: chain B residue 432 VAL Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 102 GLN Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 175 ASP Chi-restraints excluded: chain C residue 243 ARG Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 321 TYR Chi-restraints excluded: chain C residue 373 SER Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 50 LYS Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 94 CYS Chi-restraints excluded: chain D residue 104 SER Chi-restraints excluded: chain D residue 105 GLU Chi-restraints excluded: chain D residue 112 GLU Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 264 LEU Chi-restraints excluded: chain D residue 301 GLU Chi-restraints excluded: chain D residue 321 TYR Chi-restraints excluded: chain D residue 408 TRP Chi-restraints excluded: chain P residue 104 MET Chi-restraints excluded: chain P residue 105 CYS Chi-restraints excluded: chain P residue 193 VAL Chi-restraints excluded: chain P residue 197 ASN Chi-restraints excluded: chain P residue 228 LEU Chi-restraints excluded: chain P residue 233 GLU Chi-restraints excluded: chain P residue 252 LYS Chi-restraints excluded: chain Q residue 128 VAL Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 168 GLN Chi-restraints excluded: chain Q residue 170 MET Chi-restraints excluded: chain Q residue 241 VAL Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 193 VAL Chi-restraints excluded: chain R residue 216 ILE Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 103 ARG Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 116 ILE Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain a residue 74 LYS Chi-restraints excluded: chain a residue 129 GLU Chi-restraints excluded: chain a residue 166 MET Chi-restraints excluded: chain a residue 219 ASP Chi-restraints excluded: chain a residue 228 ILE Chi-restraints excluded: chain a residue 293 THR Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 315 ASN Chi-restraints excluded: chain a residue 384 TRP Chi-restraints excluded: chain b residue 3 ASP Chi-restraints excluded: chain b residue 99 ILE Chi-restraints excluded: chain b residue 128 VAL Chi-restraints excluded: chain b residue 177 LEU Chi-restraints excluded: chain b residue 215 THR Chi-restraints excluded: chain b residue 246 ASP Chi-restraints excluded: chain b residue 249 LYS Chi-restraints excluded: chain b residue 253 HIS Chi-restraints excluded: chain b residue 257 VAL Chi-restraints excluded: chain b residue 272 LEU Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 385 LEU Chi-restraints excluded: chain b residue 392 LEU Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 76 ILE Chi-restraints excluded: chain c residue 108 THR Chi-restraints excluded: chain c residue 118 ASN Chi-restraints excluded: chain c residue 124 VAL Chi-restraints excluded: chain c residue 249 LYS Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 281 ILE Chi-restraints excluded: chain c residue 359 ARG Chi-restraints excluded: chain c residue 398 LYS Chi-restraints excluded: chain c residue 399 LEU Chi-restraints excluded: chain d residue 9 TYR Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 56 LYS Chi-restraints excluded: chain d residue 118 ASN Chi-restraints excluded: chain d residue 175 HIS Chi-restraints excluded: chain d residue 177 LEU Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 226 TYR Chi-restraints excluded: chain d residue 263 CYS Chi-restraints excluded: chain d residue 302 ASN Chi-restraints excluded: chain d residue 383 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 404 random chunks: chunk 197 optimal weight: 8.9990 chunk 388 optimal weight: 1.9990 chunk 215 optimal weight: 7.9990 chunk 20 optimal weight: 3.9990 chunk 132 optimal weight: 5.9990 chunk 261 optimal weight: 10.0000 chunk 248 optimal weight: 8.9990 chunk 207 optimal weight: 6.9990 chunk 401 optimal weight: 10.0000 chunk 155 optimal weight: 5.9990 chunk 244 optimal weight: 5.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 77 GLN ** A 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 100 ASN B 205 GLN B 223 GLN B 356 HIS B 363 HIS ** B 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 118 HIS ** C 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 212 ASN C 253 ASN D 73 HIS ** D 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 212 ASN ** D 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 363 HIS D 395 HIS P 121 GLN P 194 GLN Q 123 ASN ** Q 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 194 GLN a 102 GLN ** a 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 346 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 391 ASN ** b 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 HIS b 288 HIS ** d 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 194 GLN d 285 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.101007 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3158 r_free = 0.3158 target = 0.081925 restraints weight = 80004.293| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3210 r_free = 0.3210 target = 0.085153 restraints weight = 35986.350| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3244 r_free = 0.3244 target = 0.087280 restraints weight = 20090.478| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3267 r_free = 0.3267 target = 0.088680 restraints weight = 12734.458| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3282 r_free = 0.3282 target = 0.089579 restraints weight = 8910.276| |-----------------------------------------------------------------------------| r_work (final): 0.3243 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8007 moved from start: 0.2660 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.063 32754 Z= 0.295 Angle : 0.886 12.664 44704 Z= 0.462 Chirality : 0.054 0.511 5000 Planarity : 0.006 0.094 5720 Dihedral : 11.090 96.618 5001 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 17.12 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.45 % Favored : 94.50 % Rotamer: Outliers : 7.32 % Allowed : 23.18 % Favored : 69.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.53 (0.12), residues: 4054 helix: 0.47 (0.23), residues: 459 sheet: -0.79 (0.15), residues: 1081 loop : -1.44 (0.12), residues: 2514 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG S 132 TYR 0.041 0.003 TYR b 360 PHE 0.024 0.003 PHE A 313 TRP 0.031 0.003 TRP Q 244 HIS 0.010 0.002 HIS C 332 Details of bonding type rmsd/Z covalent geometry : bond 0.00608 / 0.29 (32680) covalent geometry : angle 0.86845 / 0.46 (44542) SS BOND : bond 0.00806 / 0.55 ( 60) SS BOND : angle 2.08798 / 1.42 ( 120) hydrogen bonds : bond 0.05081 / 3.39 ( 1180) hydrogen bonds : angle 7.02639 / 4.80 ( 3048) link_BETA1-4 : bond 0.01043 / 0.53 ( 8) link_BETA1-4 : angle 4.09846 / 2.32 ( 24) link_NAG-ASN : bond 0.00642 / 0.35 ( 6) link_NAG-ASN : angle 5.69562 / 3.25 ( 18) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1810 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 255 poor density : 1555 time to evaluate : 1.134 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.8774 (mmtp) cc_final: 0.8418 (mmtp) REVERT: A 15 TYR cc_start: 0.8630 (t80) cc_final: 0.8082 (t80) REVERT: A 16 LYS cc_start: 0.8998 (mmmm) cc_final: 0.8348 (mmtp) REVERT: A 20 GLU cc_start: 0.7557 (mm-30) cc_final: 0.7093 (mm-30) REVERT: A 30 GLN cc_start: 0.8365 (OUTLIER) cc_final: 0.7026 (tp-100) REVERT: A 37 ARG cc_start: 0.8856 (mtm-85) cc_final: 0.8157 (mtm-85) REVERT: A 51 TYR cc_start: 0.8504 (p90) cc_final: 0.8215 (p90) REVERT: A 67 GLN cc_start: 0.8383 (pm20) cc_final: 0.8171 (mp10) REVERT: A 76 TYR cc_start: 0.8956 (t80) cc_final: 0.7815 (t80) REVERT: A 105 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7193 (mt-10) REVERT: A 120 LYS cc_start: 0.8611 (ptpp) cc_final: 0.7936 (ptpp) REVERT: A 130 GLN cc_start: 0.8664 (pt0) cc_final: 0.8126 (pt0) REVERT: A 132 MET cc_start: 0.8229 (tpp) cc_final: 0.7958 (tpp) REVERT: A 135 ILE cc_start: 0.8938 (OUTLIER) cc_final: 0.8642 (pt) REVERT: A 156 LYS cc_start: 0.8964 (mttt) cc_final: 0.8619 (mttt) REVERT: A 161 LYS cc_start: 0.8470 (mtmm) cc_final: 0.8215 (mtmm) REVERT: A 177 LYS cc_start: 0.8795 (mmmm) cc_final: 0.8184 (tttp) REVERT: A 186 TYR cc_start: 0.7946 (m-80) cc_final: 0.7666 (m-80) REVERT: A 188 TYR cc_start: 0.8809 (t80) cc_final: 0.8347 (t80) REVERT: A 197 LYS cc_start: 0.8830 (mmmm) cc_final: 0.8444 (mmmm) REVERT: A 204 LEU cc_start: 0.8908 (mt) cc_final: 0.8705 (mt) REVERT: A 206 SER cc_start: 0.8720 (t) cc_final: 0.8299 (t) REVERT: A 220 LEU cc_start: 0.9363 (OUTLIER) cc_final: 0.9104 (tt) REVERT: A 221 LYS cc_start: 0.8858 (mttt) cc_final: 0.8432 (mptt) REVERT: A 229 ILE cc_start: 0.9028 (tp) cc_final: 0.8690 (mp) REVERT: A 234 PHE cc_start: 0.8982 (p90) cc_final: 0.8726 (p90) REVERT: A 236 GLN cc_start: 0.7855 (pm20) cc_final: 0.6863 (pm20) REVERT: A 243 ARG cc_start: 0.4064 (mtt180) cc_final: 0.3636 (ttm170) REVERT: A 245 LYS cc_start: 0.9059 (mttp) cc_final: 0.8723 (mmtm) REVERT: A 265 GLU cc_start: 0.8120 (mp0) cc_final: 0.7815 (mp0) REVERT: A 270 GLU cc_start: 0.7662 (mt-10) cc_final: 0.7310 (mt-10) REVERT: A 282 ASP cc_start: 0.8213 (t0) cc_final: 0.7953 (t0) REVERT: A 299 ASP cc_start: 0.8016 (t0) cc_final: 0.7554 (t0) REVERT: A 331 ILE cc_start: 0.8974 (mt) cc_final: 0.8706 (mp) REVERT: A 341 LYS cc_start: 0.8781 (ttpt) cc_final: 0.8432 (ttpt) REVERT: A 342 GLU cc_start: 0.8396 (mp0) cc_final: 0.7893 (mp0) REVERT: A 361 ASN cc_start: 0.8518 (m-40) cc_final: 0.8150 (t0) REVERT: A 367 LYS cc_start: 0.8398 (tptp) cc_final: 0.8134 (tptp) REVERT: A 387 HIS cc_start: 0.8819 (m-70) cc_final: 0.7850 (m-70) REVERT: A 394 GLN cc_start: 0.8889 (mm-40) cc_final: 0.8517 (mm-40) REVERT: B 9 ASN cc_start: 0.9053 (t0) cc_final: 0.8671 (t0) REVERT: B 19 VAL cc_start: 0.8397 (t) cc_final: 0.8164 (t) REVERT: B 28 HIS cc_start: 0.7591 (t70) cc_final: 0.6807 (t70) REVERT: B 30 GLN cc_start: 0.7614 (mm110) cc_final: 0.7132 (mm110) REVERT: B 47 ILE cc_start: 0.8937 (mm) cc_final: 0.8660 (mm) REVERT: B 50 LYS cc_start: 0.7787 (tttp) cc_final: 0.7585 (tttp) REVERT: B 75 ASP cc_start: 0.8317 (m-30) cc_final: 0.7876 (m-30) REVERT: B 77 GLN cc_start: 0.8803 (mp10) cc_final: 0.8333 (mp10) REVERT: B 80 VAL cc_start: 0.9195 (m) cc_final: 0.8983 (t) REVERT: B 85 TYR cc_start: 0.8819 (t80) cc_final: 0.8569 (t80) REVERT: B 89 TRP cc_start: 0.9078 (p-90) cc_final: 0.8778 (p-90) REVERT: B 110 ARG cc_start: 0.8671 (ttp80) cc_final: 0.8383 (ttp80) REVERT: B 120 LYS cc_start: 0.8814 (mtmm) cc_final: 0.8574 (mtmm) REVERT: B 130 GLN cc_start: 0.7879 (pp30) cc_final: 0.7228 (pp30) REVERT: B 177 LYS cc_start: 0.8635 (mtpp) cc_final: 0.8178 (mtpp) REVERT: B 183 HIS cc_start: 0.8313 (p90) cc_final: 0.8060 (p90) REVERT: B 188 TYR cc_start: 0.8731 (t80) cc_final: 0.8485 (t80) REVERT: B 201 PHE cc_start: 0.8688 (t80) cc_final: 0.8461 (t80) REVERT: B 242 GLU cc_start: 0.8468 (mp0) cc_final: 0.7517 (mp0) REVERT: B 246 ARG cc_start: 0.8849 (mtm110) cc_final: 0.8319 (mtm110) REVERT: B 313 PHE cc_start: 0.8743 (OUTLIER) cc_final: 0.8398 (m-10) REVERT: B 322 LYS cc_start: 0.9095 (OUTLIER) cc_final: 0.8708 (tmmm) REVERT: B 339 VAL cc_start: 0.8627 (t) cc_final: 0.8299 (m) REVERT: B 342 GLU cc_start: 0.8562 (mp0) cc_final: 0.8054 (mp0) REVERT: B 343 ASN cc_start: 0.8751 (m-40) cc_final: 0.8351 (m-40) REVERT: B 378 LYS cc_start: 0.8465 (mmmm) cc_final: 0.8198 (mmmm) REVERT: B 387 HIS cc_start: 0.8890 (m-70) cc_final: 0.8524 (m-70) REVERT: B 394 GLN cc_start: 0.8800 (mm-40) cc_final: 0.8052 (mm-40) REVERT: B 399 PHE cc_start: 0.8303 (t80) cc_final: 0.8067 (t80) REVERT: B 421 PHE cc_start: 0.7835 (m-80) cc_final: 0.7421 (m-80) REVERT: C 7 MET cc_start: 0.8433 (tmm) cc_final: 0.8174 (tmm) REVERT: C 10 LYS cc_start: 0.8888 (mtmm) cc_final: 0.8680 (mtmm) REVERT: C 45 GLU cc_start: 0.8422 (mm-30) cc_final: 0.7943 (mm-30) REVERT: C 50 LYS cc_start: 0.8793 (tttt) cc_final: 0.7827 (tttt) REVERT: C 55 VAL cc_start: 0.8440 (m) cc_final: 0.8221 (m) REVERT: C 59 VAL cc_start: 0.8887 (m) cc_final: 0.8437 (p) REVERT: C 77 GLN cc_start: 0.8765 (mm-40) cc_final: 0.8412 (mm-40) REVERT: C 79 GLN cc_start: 0.8430 (tp40) cc_final: 0.7796 (tp40) REVERT: C 99 GLU cc_start: 0.8779 (tp30) cc_final: 0.8564 (tp30) REVERT: C 103 MET cc_start: 0.7611 (tpp) cc_final: 0.7293 (tpp) REVERT: C 110 ARG cc_start: 0.9079 (ttm-80) cc_final: 0.8726 (ttm-80) REVERT: C 113 GLU cc_start: 0.8501 (mp0) cc_final: 0.8084 (mp0) REVERT: C 123 LYS cc_start: 0.8829 (mtpp) cc_final: 0.8427 (mtpp) REVERT: C 132 MET cc_start: 0.7936 (tpp) cc_final: 0.7696 (tpp) REVERT: C 133 VAL cc_start: 0.9267 (OUTLIER) cc_final: 0.8943 (p) REVERT: C 143 ARG cc_start: 0.8029 (ttp80) cc_final: 0.7456 (ttp80) REVERT: C 161 LYS cc_start: 0.8286 (mmpt) cc_final: 0.8061 (mmmt) REVERT: C 164 ILE cc_start: 0.8745 (pt) cc_final: 0.8451 (mm) REVERT: C 169 SER cc_start: 0.9359 (t) cc_final: 0.8907 (p) REVERT: C 183 HIS cc_start: 0.8028 (OUTLIER) cc_final: 0.7670 (p-80) REVERT: C 193 TYR cc_start: 0.8231 (t80) cc_final: 0.8022 (t80) REVERT: C 197 LYS cc_start: 0.8424 (tppt) cc_final: 0.8006 (tppt) REVERT: C 200 SER cc_start: 0.8360 (m) cc_final: 0.8103 (p) REVERT: C 213 ASP cc_start: 0.7575 (p0) cc_final: 0.6974 (p0) REVERT: C 217 ASN cc_start: 0.8206 (p0) cc_final: 0.7562 (p0) REVERT: C 242 GLU cc_start: 0.8162 (mm-30) cc_final: 0.6906 (mm-30) REVERT: C 279 ILE cc_start: 0.9031 (mm) cc_final: 0.8820 (mm) REVERT: C 298 SER cc_start: 0.8720 (t) cc_final: 0.8410 (p) REVERT: C 299 ASP cc_start: 0.7506 (t0) cc_final: 0.6810 (t0) REVERT: C 300 LEU cc_start: 0.8698 (mp) cc_final: 0.8196 (mp) REVERT: C 306 GLU cc_start: 0.7859 (tm-30) cc_final: 0.7628 (tm-30) REVERT: C 311 SER cc_start: 0.8776 (m) cc_final: 0.8244 (p) REVERT: C 322 LYS cc_start: 0.8647 (mmmt) cc_final: 0.8125 (mmmt) REVERT: C 344 ASP cc_start: 0.8720 (p0) cc_final: 0.8278 (p0) REVERT: C 345 VAL cc_start: 0.9488 (m) cc_final: 0.9086 (p) REVERT: C 367 LYS cc_start: 0.8884 (ttmm) cc_final: 0.8660 (ttmm) REVERT: C 370 VAL cc_start: 0.8558 (t) cc_final: 0.8207 (p) REVERT: C 382 LYS cc_start: 0.8910 (tppp) cc_final: 0.8588 (tppp) REVERT: C 394 GLN cc_start: 0.8686 (OUTLIER) cc_final: 0.8333 (tp-100) REVERT: C 437 PHE cc_start: 0.8731 (t80) cc_final: 0.8191 (t80) REVERT: D 9 ASN cc_start: 0.8920 (t0) cc_final: 0.8151 (t0) REVERT: D 16 LYS cc_start: 0.8829 (mmtm) cc_final: 0.8611 (mmtm) REVERT: D 21 ARG cc_start: 0.9075 (mtp-110) cc_final: 0.8770 (mtp-110) REVERT: D 24 TYR cc_start: 0.8807 (m-80) cc_final: 0.8053 (m-80) REVERT: D 30 GLN cc_start: 0.8196 (tp-100) cc_final: 0.7991 (tp40) REVERT: D 52 LYS cc_start: 0.8331 (ttpt) cc_final: 0.7920 (ttpt) REVERT: D 57 SER cc_start: 0.8657 (p) cc_final: 0.8344 (p) REVERT: D 76 TYR cc_start: 0.8221 (t80) cc_final: 0.7967 (t80) REVERT: D 79 GLN cc_start: 0.8175 (tt0) cc_final: 0.7637 (tt0) REVERT: D 103 MET cc_start: 0.7784 (tpp) cc_final: 0.7227 (tpp) REVERT: D 104 SER cc_start: 0.8870 (t) cc_final: 0.8226 (p) REVERT: D 113 GLU cc_start: 0.8562 (mp0) cc_final: 0.8290 (mp0) REVERT: D 120 LYS cc_start: 0.8690 (mtmm) cc_final: 0.8143 (mtmm) REVERT: D 123 LYS cc_start: 0.9071 (ttmm) cc_final: 0.8682 (ttmm) REVERT: D 152 GLU cc_start: 0.7710 (mm-30) cc_final: 0.7426 (mm-30) REVERT: D 156 LYS cc_start: 0.8932 (tttp) cc_final: 0.8626 (tttp) REVERT: D 159 ASP cc_start: 0.7143 (t0) cc_final: 0.6394 (t0) REVERT: D 161 LYS cc_start: 0.8679 (mtmm) cc_final: 0.8304 (mtmm) REVERT: D 177 LYS cc_start: 0.8329 (mtpp) cc_final: 0.7812 (mtpp) REVERT: D 181 TYR cc_start: 0.8916 (t80) cc_final: 0.8560 (t80) REVERT: D 184 GLU cc_start: 0.7690 (pm20) cc_final: 0.6592 (pm20) REVERT: D 186 TYR cc_start: 0.8134 (m-80) cc_final: 0.6349 (m-80) REVERT: D 192 GLU cc_start: 0.7893 (mm-30) cc_final: 0.7649 (mm-30) REVERT: D 197 LYS cc_start: 0.8818 (mmtt) cc_final: 0.8567 (mmtt) REVERT: D 213 ASP cc_start: 0.8196 (p0) cc_final: 0.7984 (p0) REVERT: D 223 GLN cc_start: 0.8621 (mp10) cc_final: 0.8155 (mp10) REVERT: D 224 ARG cc_start: 0.9268 (ttm-80) cc_final: 0.8817 (ttm-80) REVERT: D 231 HIS cc_start: 0.8810 (p90) cc_final: 0.8340 (p90) REVERT: D 243 ARG cc_start: 0.8629 (ttt180) cc_final: 0.8258 (ttt180) REVERT: D 246 ARG cc_start: 0.8441 (mtm180) cc_final: 0.8038 (mtm180) REVERT: D 248 LYS cc_start: 0.8268 (tppp) cc_final: 0.7956 (ttmm) REVERT: D 255 VAL cc_start: 0.9198 (t) cc_final: 0.8978 (p) REVERT: D 258 PHE cc_start: 0.9003 (m-80) cc_final: 0.8624 (m-80) REVERT: D 270 GLU cc_start: 0.7951 (tt0) cc_final: 0.7677 (tt0) REVERT: D 277 ILE cc_start: 0.9134 (mm) cc_final: 0.8812 (mm) REVERT: D 280 SER cc_start: 0.8158 (p) cc_final: 0.7843 (p) REVERT: D 299 ASP cc_start: 0.7666 (m-30) cc_final: 0.7451 (m-30) REVERT: D 303 LYS cc_start: 0.9187 (ttpt) cc_final: 0.8887 (ttpt) REVERT: D 369 GLN cc_start: 0.8214 (mt0) cc_final: 0.7971 (mt0) REVERT: D 378 LYS cc_start: 0.8258 (mmmm) cc_final: 0.7738 (mmmm) REVERT: D 385 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8524 (mtmm) REVERT: D 391 TYR cc_start: 0.8674 (p90) cc_final: 0.8442 (p90) REVERT: D 394 GLN cc_start: 0.8602 (mm-40) cc_final: 0.8162 (mm-40) REVERT: D 412 LYS cc_start: 0.9012 (mttm) cc_final: 0.8512 (mttm) REVERT: P 106 MET cc_start: 0.1107 (mmm) cc_final: 0.0867 (mmm) REVERT: P 118 LEU cc_start: 0.8973 (mm) cc_final: 0.8661 (mm) REVERT: P 135 LYS cc_start: 0.8977 (tttm) cc_final: 0.8750 (tttm) REVERT: P 143 ILE cc_start: 0.8653 (mt) cc_final: 0.8429 (tp) REVERT: P 176 GLN cc_start: 0.8172 (mm-40) cc_final: 0.7966 (mm-40) REVERT: Q 123 ASN cc_start: 0.7909 (OUTLIER) cc_final: 0.7254 (t0) REVERT: Q 134 PHE cc_start: 0.8080 (m-80) cc_final: 0.7697 (m-80) REVERT: Q 189 HIS cc_start: 0.8470 (t-90) cc_final: 0.8178 (t-90) REVERT: Q 190 HIS cc_start: 0.8492 (m-70) cc_final: 0.7977 (m-70) REVERT: Q 199 ARG cc_start: 0.8311 (mmt180) cc_final: 0.8027 (mmt180) REVERT: R 106 MET cc_start: 0.6431 (mmm) cc_final: 0.5764 (mmm) REVERT: R 135 LYS cc_start: 0.8363 (ptmm) cc_final: 0.8054 (ptmm) REVERT: R 139 VAL cc_start: 0.9399 (m) cc_final: 0.8877 (p) REVERT: R 147 GLN cc_start: 0.8956 (mp10) cc_final: 0.8688 (mt0) REVERT: R 155 LYS cc_start: 0.8748 (ptmm) cc_final: 0.8528 (ptmm) REVERT: R 159 TYR cc_start: 0.8508 (m-80) cc_final: 0.8193 (m-80) REVERT: R 163 TYR cc_start: 0.8534 (p90) cc_final: 0.8194 (p90) REVERT: R 176 GLN cc_start: 0.8861 (pp30) cc_final: 0.8481 (pp30) REVERT: R 195 TYR cc_start: 0.8345 (t80) cc_final: 0.7942 (t80) REVERT: R 214 ARG cc_start: 0.7631 (mtm-85) cc_final: 0.7355 (mtm-85) REVERT: S 112 LYS cc_start: 0.8421 (mtmp) cc_final: 0.8001 (mtmp) REVERT: S 114 PHE cc_start: 0.8231 (m-80) cc_final: 0.7774 (m-80) REVERT: S 145 ASN cc_start: 0.8305 (p0) cc_final: 0.7367 (p0) REVERT: S 148 LEU cc_start: 0.9124 (mt) cc_final: 0.8629 (mt) REVERT: S 189 HIS cc_start: 0.8747 (t-170) cc_final: 0.8081 (t-90) REVERT: S 255 PRO cc_start: 0.7722 (Cg_exo) cc_final: 0.7494 (Cg_endo) REVERT: a 5 HIS cc_start: 0.8500 (m90) cc_final: 0.8246 (m170) REVERT: a 10 LYS cc_start: 0.9257 (mtmm) cc_final: 0.9012 (mmmt) REVERT: a 13 ARG cc_start: 0.8927 (ttp-170) cc_final: 0.8664 (ttp80) REVERT: a 21 ASN cc_start: 0.8336 (t0) cc_final: 0.8028 (t0) REVERT: a 35 GLU cc_start: 0.6295 (tm-30) cc_final: 0.5877 (tm-30) REVERT: a 52 MET cc_start: 0.7545 (mtp) cc_final: 0.7296 (mtp) REVERT: a 53 PHE cc_start: 0.7602 (m-80) cc_final: 0.7108 (m-80) REVERT: a 67 PHE cc_start: 0.7909 (p90) cc_final: 0.7673 (p90) REVERT: a 68 MET cc_start: 0.8107 (mmm) cc_final: 0.7864 (mmm) REVERT: a 69 ASN cc_start: 0.8424 (m110) cc_final: 0.7743 (m110) REVERT: a 138 TYR cc_start: 0.8780 (p90) cc_final: 0.8263 (p90) REVERT: a 143 GLU cc_start: 0.8218 (pm20) cc_final: 0.7217 (mm-30) REVERT: a 147 GLU cc_start: 0.7231 (tm-30) cc_final: 0.6337 (tm-30) REVERT: a 157 ARG cc_start: 0.8202 (mmm-85) cc_final: 0.7526 (mmm-85) REVERT: a 167 HIS cc_start: 0.8034 (p-80) cc_final: 0.7310 (p-80) REVERT: a 174 ASP cc_start: 0.8279 (t0) cc_final: 0.7998 (t70) REVERT: a 208 ILE cc_start: 0.8887 (OUTLIER) cc_final: 0.8559 (tp) REVERT: a 229 ASP cc_start: 0.8748 (t0) cc_final: 0.7673 (t0) REVERT: a 235 TYR cc_start: 0.8876 (t80) cc_final: 0.8613 (t80) REVERT: a 236 ASN cc_start: 0.9053 (p0) cc_final: 0.8015 (p0) REVERT: a 251 LYS cc_start: 0.8491 (mmtt) cc_final: 0.8278 (mmtm) REVERT: a 256 PHE cc_start: 0.8955 (m-80) cc_final: 0.8709 (m-80) REVERT: a 262 LYS cc_start: 0.8693 (mmmt) cc_final: 0.7841 (mmmm) REVERT: a 270 GLU cc_start: 0.8083 (mm-30) cc_final: 0.7539 (mm-30) REVERT: a 278 ARG cc_start: 0.8831 (mtm-85) cc_final: 0.8383 (ttm170) REVERT: a 318 VAL cc_start: 0.9350 (t) cc_final: 0.9019 (m) REVERT: a 324 GLU cc_start: 0.7701 (tm-30) cc_final: 0.7379 (tm-30) REVERT: a 325 TYR cc_start: 0.8455 (p90) cc_final: 0.7798 (p90) REVERT: a 338 GLN cc_start: 0.8405 (mt0) cc_final: 0.7933 (pt0) REVERT: a 342 GLU cc_start: 0.7213 (tp30) cc_final: 0.6943 (tp30) REVERT: a 344 ASN cc_start: 0.9043 (t0) cc_final: 0.8731 (t0) REVERT: a 351 GLU cc_start: 0.8512 (mp0) cc_final: 0.8297 (pm20) REVERT: a 385 LEU cc_start: 0.8873 (pp) cc_final: 0.8568 (pp) REVERT: b 10 LYS cc_start: 0.9461 (mtmt) cc_final: 0.9139 (mttm) REVERT: b 26 ARG cc_start: 0.8658 (mmm-85) cc_final: 0.8419 (mmm-85) REVERT: b 34 GLU cc_start: 0.7309 (mt-10) cc_final: 0.6834 (mt-10) REVERT: b 35 GLU cc_start: 0.7611 (tm-30) cc_final: 0.6999 (tm-30) REVERT: b 44 VAL cc_start: 0.9220 (p) cc_final: 0.8953 (m) REVERT: b 48 GLN cc_start: 0.8651 (tt0) cc_final: 0.8341 (tt0) REVERT: b 52 MET cc_start: 0.7698 (mtp) cc_final: 0.7229 (mtt) REVERT: b 53 PHE cc_start: 0.8964 (m-80) cc_final: 0.8191 (m-80) REVERT: b 65 MET cc_start: 0.7698 (ptm) cc_final: 0.7297 (ptm) REVERT: b 66 SER cc_start: 0.8589 (p) cc_final: 0.8082 (p) REVERT: b 67 PHE cc_start: 0.8983 (p90) cc_final: 0.8634 (p90) REVERT: b 74 LYS cc_start: 0.8919 (pttt) cc_final: 0.8618 (ptmm) REVERT: b 80 ASN cc_start: 0.8272 (t0) cc_final: 0.7969 (t0) REVERT: b 102 GLN cc_start: 0.8843 (tt0) cc_final: 0.8594 (tt0) REVERT: b 107 ASP cc_start: 0.8620 (m-30) cc_final: 0.8297 (m-30) REVERT: b 110 THR cc_start: 0.8256 (m) cc_final: 0.7812 (t) REVERT: b 129 GLU cc_start: 0.7968 (pt0) cc_final: 0.7760 (pt0) REVERT: b 136 GLU cc_start: 0.7388 (mt-10) cc_final: 0.6417 (mt-10) REVERT: b 138 TYR cc_start: 0.8619 (p90) cc_final: 0.8359 (p90) REVERT: b 143 GLU cc_start: 0.8481 (tt0) cc_final: 0.8017 (tt0) REVERT: b 152 ARG cc_start: 0.8174 (ttm-80) cc_final: 0.7615 (mtp85) REVERT: b 165 GLU cc_start: 0.7338 (tp30) cc_final: 0.6966 (tp30) REVERT: b 168 GLN cc_start: 0.8590 (tp40) cc_final: 0.8278 (tp40) REVERT: b 200 LYS cc_start: 0.9102 (OUTLIER) cc_final: 0.8839 (tptt) REVERT: b 221 LYS cc_start: 0.9465 (mmmm) cc_final: 0.9096 (mmmm) REVERT: b 224 ARG cc_start: 0.8707 (mmt-90) cc_final: 0.8367 (mmt-90) REVERT: b 249 LYS cc_start: 0.7802 (mttm) cc_final: 0.7559 (mttm) REVERT: b 266 THR cc_start: 0.8434 (p) cc_final: 0.7843 (p) REVERT: b 274 GLU cc_start: 0.7956 (mm-30) cc_final: 0.7367 (mm-30) REVERT: b 284 LEU cc_start: 0.9070 (mm) cc_final: 0.8848 (mm) REVERT: b 296 SER cc_start: 0.8954 (m) cc_final: 0.8680 (t) REVERT: b 324 GLU cc_start: 0.7904 (tm-30) cc_final: 0.7497 (tm-30) REVERT: b 329 ASN cc_start: 0.9078 (m-40) cc_final: 0.8719 (m-40) REVERT: b 333 LYS cc_start: 0.8553 (mtmm) cc_final: 0.8261 (mtmm) REVERT: b 336 TRP cc_start: 0.8960 (m-90) cc_final: 0.8540 (m-10) REVERT: b 339 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7060 (mm-30) REVERT: b 358 ASN cc_start: 0.8930 (m-40) cc_final: 0.8689 (m-40) REVERT: b 376 MET cc_start: 0.8289 (ppp) cc_final: 0.7903 (ppp) REVERT: b 414 CYS cc_start: 0.7947 (p) cc_final: 0.7743 (t) REVERT: c 10 LYS cc_start: 0.9431 (mmmm) cc_final: 0.9076 (mmmm) REVERT: c 33 ILE cc_start: 0.9247 (mt) cc_final: 0.8851 (mt) REVERT: c 35 GLU cc_start: 0.7973 (tp30) cc_final: 0.7411 (tp30) REVERT: c 48 GLN cc_start: 0.8343 (tp-100) cc_final: 0.8021 (mm110) REVERT: c 68 MET cc_start: 0.7027 (mmm) cc_final: 0.6553 (mmm) REVERT: c 71 LYS cc_start: 0.8994 (pttm) cc_final: 0.8702 (pttm) REVERT: c 74 LYS cc_start: 0.9026 (ptmm) cc_final: 0.8717 (ttpp) REVERT: c 127 LYS cc_start: 0.9177 (tttp) cc_final: 0.8778 (tttp) REVERT: c 129 GLU cc_start: 0.7768 (tt0) cc_final: 0.7206 (tt0) REVERT: c 131 ARG cc_start: 0.8541 (mtt90) cc_final: 0.8142 (mtm-85) REVERT: c 160 GLN cc_start: 0.9132 (mm110) cc_final: 0.8918 (mm110) REVERT: c 166 MET cc_start: 0.7995 (ptt) cc_final: 0.7674 (ptt) REVERT: c 168 GLN cc_start: 0.8656 (mp10) cc_final: 0.8332 (mp10) REVERT: c 221 LYS cc_start: 0.9218 (mmmm) cc_final: 0.8904 (mmmm) REVERT: c 232 LYS cc_start: 0.9034 (tppp) cc_final: 0.8603 (mmmm) REVERT: c 249 LYS cc_start: 0.8676 (OUTLIER) cc_final: 0.8254 (ptmm) REVERT: c 252 LEU cc_start: 0.8589 (pt) cc_final: 0.8115 (pt) REVERT: c 274 GLU cc_start: 0.8013 (mt-10) cc_final: 0.7648 (mt-10) REVERT: c 276 LYS cc_start: 0.9003 (mtmm) cc_final: 0.8595 (mtmm) REVERT: c 278 ARG cc_start: 0.9071 (ptp-110) cc_final: 0.8549 (ptp-170) REVERT: c 283 HIS cc_start: 0.8543 (m-70) cc_final: 0.8038 (m-70) REVERT: c 304 THR cc_start: 0.9153 (t) cc_final: 0.8863 (p) REVERT: c 329 ASN cc_start: 0.8877 (m-40) cc_final: 0.8547 (m-40) REVERT: c 336 TRP cc_start: 0.8769 (m-90) cc_final: 0.8377 (m-90) REVERT: c 344 ASN cc_start: 0.8592 (t0) cc_final: 0.8368 (t0) REVERT: c 358 ASN cc_start: 0.9075 (m-40) cc_final: 0.8650 (m-40) REVERT: c 376 MET cc_start: 0.7628 (tpp) cc_final: 0.7185 (tpp) REVERT: c 388 ARG cc_start: 0.9139 (ttp80) cc_final: 0.8652 (ttp80) REVERT: d 8 GLN cc_start: 0.8279 (pp30) cc_final: 0.7853 (pp30) REVERT: d 33 ILE cc_start: 0.8739 (mt) cc_final: 0.8455 (mt) REVERT: d 35 GLU cc_start: 0.7644 (OUTLIER) cc_final: 0.6836 (pp20) REVERT: d 48 GLN cc_start: 0.7609 (tm-30) cc_final: 0.7035 (tm-30) REVERT: d 71 LYS cc_start: 0.9214 (pttt) cc_final: 0.9010 (pttp) REVERT: d 80 ASN cc_start: 0.8086 (t0) cc_final: 0.7742 (t0) REVERT: d 91 LEU cc_start: 0.8612 (mp) cc_final: 0.8404 (mt) REVERT: d 97 TYR cc_start: 0.8744 (m-80) cc_final: 0.8473 (m-10) REVERT: d 102 GLN cc_start: 0.8515 (tt0) cc_final: 0.8309 (tt0) REVERT: d 129 GLU cc_start: 0.7982 (mm-30) cc_final: 0.7569 (mm-30) REVERT: d 136 GLU cc_start: 0.7303 (OUTLIER) cc_final: 0.6837 (mt-10) REVERT: d 137 LYS cc_start: 0.8926 (mmtp) cc_final: 0.8450 (mmtp) REVERT: d 147 GLU cc_start: 0.7684 (mm-30) cc_final: 0.6553 (mm-30) REVERT: d 156 LYS cc_start: 0.9250 (tptt) cc_final: 0.8996 (tptt) REVERT: d 160 GLN cc_start: 0.8469 (mm-40) cc_final: 0.8226 (mm110) REVERT: d 194 GLN cc_start: 0.8605 (OUTLIER) cc_final: 0.8317 (pp30) REVERT: d 221 LYS cc_start: 0.9280 (mmtm) cc_final: 0.9070 (mmtm) REVERT: d 251 LYS cc_start: 0.8392 (tppp) cc_final: 0.7867 (tppp) REVERT: d 252 LEU cc_start: 0.8994 (OUTLIER) cc_final: 0.8238 (pt) REVERT: d 262 LYS cc_start: 0.9000 (mmmt) cc_final: 0.8180 (mmmm) REVERT: d 270 GLU cc_start: 0.8411 (mm-30) cc_final: 0.8144 (mm-30) REVERT: d 274 GLU cc_start: 0.8046 (tm-30) cc_final: 0.7703 (tm-30) REVERT: d 276 LYS cc_start: 0.8835 (mtmm) cc_final: 0.8502 (mtmm) REVERT: d 287 ASP cc_start: 0.8418 (p0) cc_final: 0.8029 (p0) REVERT: d 303 PRO cc_start: 0.9248 (Cg_endo) cc_final: 0.9044 (Cg_exo) REVERT: d 323 LEU cc_start: 0.8765 (tp) cc_final: 0.8363 (tp) REVERT: d 336 TRP cc_start: 0.8697 (m-90) cc_final: 0.8429 (m-10) REVERT: d 338 GLN cc_start: 0.8388 (pt0) cc_final: 0.8083 (pt0) REVERT: d 340 SER cc_start: 0.8398 (t) cc_final: 0.8128 (p) outliers start: 255 outliers final: 158 residues processed: 1671 average time/residue: 0.2065 time to fit residues: 538.9438 Evaluate side-chains 1645 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 175 poor density : 1470 time to evaluate : 0.879 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 30 GLN Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 104 SER Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 128 THR Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 143 ARG Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 373 SER Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 385 LYS Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 421 PHE Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain B residue 10 LYS Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 63 CYS Chi-restraints excluded: chain B residue 99 GLU Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 294 THR Chi-restraints excluded: chain B residue 313 PHE Chi-restraints excluded: chain B residue 318 THR Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 329 CYS Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain C residue 27 VAL Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 175 ASP Chi-restraints excluded: chain C residue 183 HIS Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 243 ARG Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 255 VAL Chi-restraints excluded: chain C residue 277 ILE Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 333 SER Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 358 SER Chi-restraints excluded: chain C residue 359 THR Chi-restraints excluded: chain C residue 369 GLN Chi-restraints excluded: chain C residue 373 SER Chi-restraints excluded: chain C residue 394 GLN Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 43 ASN Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 82 THR Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 100 ASN Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 112 GLU Chi-restraints excluded: chain D residue 124 VAL Chi-restraints excluded: chain D residue 128 THR Chi-restraints excluded: chain D residue 319 VAL Chi-restraints excluded: chain D residue 331 ILE Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 371 CYS Chi-restraints excluded: chain D residue 382 LYS Chi-restraints excluded: chain D residue 385 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain P residue 104 MET Chi-restraints excluded: chain P residue 105 CYS Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 193 VAL Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain P residue 251 VAL Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 123 ASN Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 170 MET Chi-restraints excluded: chain Q residue 188 TRP Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 251 VAL Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 216 ILE Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 103 ARG Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 105 CYS Chi-restraints excluded: chain S residue 116 ILE Chi-restraints excluded: chain S residue 122 VAL Chi-restraints excluded: chain S residue 231 VAL Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain S residue 250 THR Chi-restraints excluded: chain S residue 251 VAL Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 71 LYS Chi-restraints excluded: chain a residue 74 LYS Chi-restraints excluded: chain a residue 166 MET Chi-restraints excluded: chain a residue 179 SER Chi-restraints excluded: chain a residue 180 ILE Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 208 ILE Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 222 GLN Chi-restraints excluded: chain a residue 228 ILE Chi-restraints excluded: chain a residue 246 ASP Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 309 GLU Chi-restraints excluded: chain a residue 310 ARG Chi-restraints excluded: chain a residue 315 ASN Chi-restraints excluded: chain b residue 5 HIS Chi-restraints excluded: chain b residue 72 THR Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 118 ASN Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 200 LYS Chi-restraints excluded: chain b residue 215 THR Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 246 ASP Chi-restraints excluded: chain b residue 253 HIS Chi-restraints excluded: chain b residue 257 VAL Chi-restraints excluded: chain b residue 273 VAL Chi-restraints excluded: chain b residue 304 THR Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 385 LEU Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 27 CYS Chi-restraints excluded: chain c residue 76 ILE Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 124 VAL Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 249 LYS Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 281 ILE Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 324 GLU Chi-restraints excluded: chain c residue 359 ARG Chi-restraints excluded: chain c residue 398 LYS Chi-restraints excluded: chain d residue 9 TYR Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 66 SER Chi-restraints excluded: chain d residue 108 THR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 136 GLU Chi-restraints excluded: chain d residue 143 GLU Chi-restraints excluded: chain d residue 177 LEU Chi-restraints excluded: chain d residue 187 ILE Chi-restraints excluded: chain d residue 194 GLN Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 226 TYR Chi-restraints excluded: chain d residue 252 LEU Chi-restraints excluded: chain d residue 293 THR Chi-restraints excluded: chain d residue 296 SER Chi-restraints excluded: chain d residue 315 ASN Chi-restraints excluded: chain d residue 364 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 404 random chunks: chunk 282 optimal weight: 0.7980 chunk 227 optimal weight: 10.0000 chunk 155 optimal weight: 1.9990 chunk 157 optimal weight: 7.9990 chunk 126 optimal weight: 7.9990 chunk 83 optimal weight: 9.9990 chunk 329 optimal weight: 10.0000 chunk 26 optimal weight: 1.9990 chunk 84 optimal weight: 8.9990 chunk 141 optimal weight: 10.0000 chunk 193 optimal weight: 2.9990 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 134 ASN A 183 HIS ** A 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 223 GLN ** B 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 134 ASN C 236 GLN C 253 ASN ** D 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 167 HIS d 285 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3514 r_free = 0.3514 target = 0.101981 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3162 r_free = 0.3162 target = 0.082432 restraints weight = 79044.098| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3215 r_free = 0.3215 target = 0.085766 restraints weight = 35302.466| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.087938 restraints weight = 19641.552| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3274 r_free = 0.3274 target = 0.089361 restraints weight = 12410.990| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.3290 r_free = 0.3290 target = 0.090315 restraints weight = 8721.136| |-----------------------------------------------------------------------------| r_work (final): 0.3270 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7996 moved from start: 0.3369 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 32754 Z= 0.218 Angle : 0.816 12.818 44704 Z= 0.422 Chirality : 0.053 0.584 5000 Planarity : 0.006 0.084 5720 Dihedral : 9.048 68.677 4873 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 16.38 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.48 % Favored : 94.45 % Rotamer: Outliers : 7.75 % Allowed : 25.59 % Favored : 66.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.45 (0.13), residues: 4054 helix: 0.36 (0.23), residues: 460 sheet: -0.75 (0.15), residues: 1148 loop : -1.35 (0.12), residues: 2446 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG d 390 TYR 0.035 0.002 TYR b 360 PHE 0.029 0.002 PHE d 67 TRP 0.040 0.002 TRP R 188 HIS 0.011 0.001 HIS D 332 Details of bonding type rmsd/Z covalent geometry : bond 0.00459 / 0.22 (32680) covalent geometry : angle 0.79742 / 0.42 (44542) SS BOND : bond 0.00682 / 0.53 ( 60) SS BOND : angle 2.21675 / 1.47 ( 120) hydrogen bonds : bond 0.04459 / 3.01 ( 1180) hydrogen bonds : angle 6.63894 / 4.57 ( 3048) link_BETA1-4 : bond 0.01128 / 0.61 ( 8) link_BETA1-4 : angle 3.81975 / 2.24 ( 24) link_NAG-ASN : bond 0.00501 / 0.27 ( 6) link_NAG-ASN : angle 5.11944 / 2.79 ( 18) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1818 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 270 poor density : 1548 time to evaluate : 1.185 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.8811 (mmtp) cc_final: 0.8513 (mmtp) REVERT: A 15 TYR cc_start: 0.8590 (t80) cc_final: 0.8036 (t80) REVERT: A 20 GLU cc_start: 0.7570 (mm-30) cc_final: 0.7065 (mm-30) REVERT: A 37 ARG cc_start: 0.8885 (mtm-85) cc_final: 0.8237 (mtm-85) REVERT: A 46 TYR cc_start: 0.8607 (p90) cc_final: 0.8376 (p90) REVERT: A 52 LYS cc_start: 0.8490 (ptmm) cc_final: 0.7798 (ptmm) REVERT: A 67 GLN cc_start: 0.8347 (OUTLIER) cc_final: 0.8136 (mp10) REVERT: A 75 ASP cc_start: 0.8545 (m-30) cc_final: 0.8063 (m-30) REVERT: A 76 TYR cc_start: 0.8854 (t80) cc_final: 0.7934 (t80) REVERT: A 105 GLU cc_start: 0.7433 (mt-10) cc_final: 0.7024 (mt-10) REVERT: A 120 LYS cc_start: 0.8572 (ptpp) cc_final: 0.8065 (ptpp) REVERT: A 130 GLN cc_start: 0.8729 (pt0) cc_final: 0.8273 (pt0) REVERT: A 132 MET cc_start: 0.8214 (tpp) cc_final: 0.7899 (tpp) REVERT: A 135 ILE cc_start: 0.8913 (OUTLIER) cc_final: 0.8531 (pt) REVERT: A 156 LYS cc_start: 0.8892 (mttt) cc_final: 0.8533 (mttt) REVERT: A 161 LYS cc_start: 0.8475 (mtmm) cc_final: 0.8254 (mtmm) REVERT: A 188 TYR cc_start: 0.8860 (t80) cc_final: 0.8475 (t80) REVERT: A 197 LYS cc_start: 0.8826 (mmmm) cc_final: 0.8382 (mmmm) REVERT: A 204 LEU cc_start: 0.8905 (mt) cc_final: 0.8639 (mt) REVERT: A 205 GLN cc_start: 0.8505 (mp10) cc_final: 0.8134 (mp10) REVERT: A 206 SER cc_start: 0.8580 (OUTLIER) cc_final: 0.8130 (p) REVERT: A 220 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.9125 (tt) REVERT: A 221 LYS cc_start: 0.8835 (mttt) cc_final: 0.8485 (mptt) REVERT: A 226 GLN cc_start: 0.7187 (mp10) cc_final: 0.6976 (mp10) REVERT: A 229 ILE cc_start: 0.9007 (tp) cc_final: 0.8660 (mp) REVERT: A 234 PHE cc_start: 0.9009 (p90) cc_final: 0.8693 (p90) REVERT: A 236 GLN cc_start: 0.7977 (pm20) cc_final: 0.6901 (pm20) REVERT: A 243 ARG cc_start: 0.3559 (mtt180) cc_final: 0.3296 (ttm170) REVERT: A 245 LYS cc_start: 0.8992 (mttp) cc_final: 0.8764 (mmtm) REVERT: A 265 GLU cc_start: 0.8009 (mp0) cc_final: 0.7695 (mp0) REVERT: A 270 GLU cc_start: 0.7585 (mt-10) cc_final: 0.7211 (mt-10) REVERT: A 282 ASP cc_start: 0.8167 (t0) cc_final: 0.7921 (t0) REVERT: A 299 ASP cc_start: 0.8052 (t0) cc_final: 0.7589 (t0) REVERT: A 341 LYS cc_start: 0.8817 (ttpt) cc_final: 0.8492 (ttpt) REVERT: A 342 GLU cc_start: 0.8385 (mp0) cc_final: 0.8003 (mp0) REVERT: A 356 HIS cc_start: 0.8708 (m90) cc_final: 0.8340 (m170) REVERT: A 382 LYS cc_start: 0.9077 (OUTLIER) cc_final: 0.8830 (mmmm) REVERT: A 387 HIS cc_start: 0.8720 (m-70) cc_final: 0.7723 (m-70) REVERT: A 388 ILE cc_start: 0.8269 (OUTLIER) cc_final: 0.7460 (mt) REVERT: A 389 VAL cc_start: 0.8872 (OUTLIER) cc_final: 0.8557 (m) REVERT: A 394 GLN cc_start: 0.8833 (mm-40) cc_final: 0.8376 (mm-40) REVERT: B 9 ASN cc_start: 0.8972 (t0) cc_final: 0.8578 (t0) REVERT: B 19 VAL cc_start: 0.8378 (t) cc_final: 0.8165 (t) REVERT: B 28 HIS cc_start: 0.7476 (t70) cc_final: 0.7090 (t70) REVERT: B 30 GLN cc_start: 0.7488 (mm110) cc_final: 0.7000 (mm-40) REVERT: B 47 ILE cc_start: 0.8916 (mm) cc_final: 0.8688 (mm) REVERT: B 50 LYS cc_start: 0.7670 (tttp) cc_final: 0.7438 (tttp) REVERT: B 53 THR cc_start: 0.9033 (OUTLIER) cc_final: 0.8773 (m) REVERT: B 75 ASP cc_start: 0.8196 (m-30) cc_final: 0.7928 (m-30) REVERT: B 77 GLN cc_start: 0.8742 (mp10) cc_final: 0.8448 (mp10) REVERT: B 85 TYR cc_start: 0.8794 (t80) cc_final: 0.8442 (t80) REVERT: B 89 TRP cc_start: 0.9097 (p-90) cc_final: 0.8686 (p-90) REVERT: B 97 ASP cc_start: 0.9088 (p0) cc_final: 0.8591 (p0) REVERT: B 110 ARG cc_start: 0.8669 (ttp80) cc_final: 0.8432 (ttp80) REVERT: B 120 LYS cc_start: 0.8822 (mtmm) cc_final: 0.8525 (mtmm) REVERT: B 130 GLN cc_start: 0.7899 (pp30) cc_final: 0.7305 (pp30) REVERT: B 132 MET cc_start: 0.8314 (tpp) cc_final: 0.8078 (tpp) REVERT: B 135 ILE cc_start: 0.9338 (OUTLIER) cc_final: 0.9062 (mp) REVERT: B 177 LYS cc_start: 0.8664 (mtpp) cc_final: 0.8115 (mtpp) REVERT: B 184 GLU cc_start: 0.8387 (pm20) cc_final: 0.7996 (mp0) REVERT: B 197 LYS cc_start: 0.8814 (tptt) cc_final: 0.8614 (mptt) REVERT: B 213 ASP cc_start: 0.8372 (t0) cc_final: 0.8155 (t0) REVERT: B 226 GLN cc_start: 0.8876 (pm20) cc_final: 0.8614 (pm20) REVERT: B 242 GLU cc_start: 0.8355 (mp0) cc_final: 0.7268 (mp0) REVERT: B 243 ARG cc_start: 0.9200 (tmm-80) cc_final: 0.8348 (ttt90) REVERT: B 246 ARG cc_start: 0.8792 (mtm110) cc_final: 0.8300 (mtm110) REVERT: B 285 ASP cc_start: 0.8566 (m-30) cc_final: 0.8252 (m-30) REVERT: B 313 PHE cc_start: 0.8704 (OUTLIER) cc_final: 0.8399 (m-10) REVERT: B 322 LYS cc_start: 0.9059 (OUTLIER) cc_final: 0.8687 (tmmm) REVERT: B 339 VAL cc_start: 0.8692 (t) cc_final: 0.8345 (m) REVERT: B 343 ASN cc_start: 0.8626 (m-40) cc_final: 0.8174 (m110) REVERT: B 378 LYS cc_start: 0.8434 (mmmm) cc_final: 0.8171 (mmmm) REVERT: B 394 GLN cc_start: 0.8757 (mm-40) cc_final: 0.8022 (mm-40) REVERT: B 399 PHE cc_start: 0.8301 (t80) cc_final: 0.8085 (t80) REVERT: B 421 PHE cc_start: 0.7924 (m-80) cc_final: 0.7525 (m-80) REVERT: C 7 MET cc_start: 0.8552 (tmm) cc_final: 0.8298 (tmm) REVERT: C 16 LYS cc_start: 0.9133 (mmtp) cc_final: 0.8928 (mmtp) REVERT: C 45 GLU cc_start: 0.8368 (mm-30) cc_final: 0.7890 (mm-30) REVERT: C 50 LYS cc_start: 0.8709 (tttt) cc_final: 0.8207 (tttt) REVERT: C 55 VAL cc_start: 0.8480 (OUTLIER) cc_final: 0.8247 (m) REVERT: C 79 GLN cc_start: 0.8483 (tp40) cc_final: 0.7924 (tp40) REVERT: C 88 MET cc_start: 0.8948 (tpp) cc_final: 0.8598 (mtp) REVERT: C 99 GLU cc_start: 0.8845 (tp30) cc_final: 0.8605 (tp30) REVERT: C 103 MET cc_start: 0.7698 (tpp) cc_final: 0.7351 (tpp) REVERT: C 110 ARG cc_start: 0.9022 (ttm-80) cc_final: 0.8770 (ttm110) REVERT: C 123 LYS cc_start: 0.8786 (mtpp) cc_final: 0.8475 (mtpp) REVERT: C 132 MET cc_start: 0.8208 (tpp) cc_final: 0.7971 (tpp) REVERT: C 133 VAL cc_start: 0.9305 (OUTLIER) cc_final: 0.8749 (p) REVERT: C 134 ASN cc_start: 0.7279 (t160) cc_final: 0.7030 (t0) REVERT: C 135 ILE cc_start: 0.8546 (mm) cc_final: 0.8341 (mm) REVERT: C 161 LYS cc_start: 0.8282 (mmpt) cc_final: 0.8006 (mmmt) REVERT: C 164 ILE cc_start: 0.8702 (pt) cc_final: 0.8333 (mm) REVERT: C 169 SER cc_start: 0.9386 (t) cc_final: 0.9017 (p) REVERT: C 197 LYS cc_start: 0.8532 (tppt) cc_final: 0.8137 (tppt) REVERT: C 213 ASP cc_start: 0.7418 (p0) cc_final: 0.6849 (p0) REVERT: C 217 ASN cc_start: 0.8314 (p0) cc_final: 0.7795 (p0) REVERT: C 242 GLU cc_start: 0.8246 (mm-30) cc_final: 0.7975 (mm-30) REVERT: C 279 ILE cc_start: 0.9099 (mm) cc_final: 0.8831 (mm) REVERT: C 290 ARG cc_start: 0.8847 (mmm-85) cc_final: 0.8562 (mmm-85) REVERT: C 298 SER cc_start: 0.8777 (t) cc_final: 0.8536 (p) REVERT: C 299 ASP cc_start: 0.7735 (t0) cc_final: 0.7086 (t0) REVERT: C 300 LEU cc_start: 0.8939 (mp) cc_final: 0.8579 (mp) REVERT: C 311 SER cc_start: 0.8714 (m) cc_final: 0.8171 (p) REVERT: C 344 ASP cc_start: 0.8373 (p0) cc_final: 0.7997 (p0) REVERT: C 345 VAL cc_start: 0.9399 (m) cc_final: 0.9188 (p) REVERT: C 366 PHE cc_start: 0.8749 (p90) cc_final: 0.7943 (p90) REVERT: C 370 VAL cc_start: 0.8468 (t) cc_final: 0.8229 (p) REVERT: C 382 LYS cc_start: 0.8929 (tppp) cc_final: 0.8560 (tppp) REVERT: C 394 GLN cc_start: 0.8675 (OUTLIER) cc_final: 0.8323 (tp-100) REVERT: C 438 PHE cc_start: 0.8021 (OUTLIER) cc_final: 0.7760 (m-80) REVERT: D 9 ASN cc_start: 0.8973 (t0) cc_final: 0.8413 (t0) REVERT: D 21 ARG cc_start: 0.9055 (mtp-110) cc_final: 0.8437 (mtp-110) REVERT: D 24 TYR cc_start: 0.8835 (m-80) cc_final: 0.8081 (m-80) REVERT: D 30 GLN cc_start: 0.8250 (tp-100) cc_final: 0.7987 (mm110) REVERT: D 37 ARG cc_start: 0.8694 (mpp80) cc_final: 0.8459 (mpp80) REVERT: D 48 THR cc_start: 0.8922 (OUTLIER) cc_final: 0.8454 (t) REVERT: D 52 LYS cc_start: 0.8286 (ttpt) cc_final: 0.7760 (ttpt) REVERT: D 57 SER cc_start: 0.8704 (p) cc_final: 0.8348 (p) REVERT: D 77 GLN cc_start: 0.8838 (mm110) cc_final: 0.8486 (mm110) REVERT: D 79 GLN cc_start: 0.8203 (tt0) cc_final: 0.7704 (tt0) REVERT: D 103 MET cc_start: 0.7894 (tpp) cc_final: 0.7392 (tpp) REVERT: D 104 SER cc_start: 0.8862 (t) cc_final: 0.8257 (p) REVERT: D 112 GLU cc_start: 0.8607 (mt-10) cc_final: 0.8401 (mt-10) REVERT: D 113 GLU cc_start: 0.8458 (mp0) cc_final: 0.8201 (mp0) REVERT: D 116 ILE cc_start: 0.9126 (mm) cc_final: 0.8855 (tp) REVERT: D 120 LYS cc_start: 0.8582 (mtmm) cc_final: 0.8137 (mtmm) REVERT: D 123 LYS cc_start: 0.9044 (ttmm) cc_final: 0.8623 (ttmm) REVERT: D 143 ARG cc_start: 0.8512 (tpp80) cc_final: 0.8214 (tpp80) REVERT: D 159 ASP cc_start: 0.7208 (t0) cc_final: 0.6520 (t0) REVERT: D 161 LYS cc_start: 0.8744 (mtmm) cc_final: 0.8138 (mtmm) REVERT: D 184 GLU cc_start: 0.7689 (pm20) cc_final: 0.6446 (pm20) REVERT: D 186 TYR cc_start: 0.8177 (m-80) cc_final: 0.6170 (m-80) REVERT: D 192 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7687 (mm-30) REVERT: D 197 LYS cc_start: 0.8860 (mmtt) cc_final: 0.8614 (mmtt) REVERT: D 213 ASP cc_start: 0.8192 (p0) cc_final: 0.7946 (p0) REVERT: D 223 GLN cc_start: 0.8645 (mp10) cc_final: 0.8125 (mp10) REVERT: D 241 PHE cc_start: 0.9167 (t80) cc_final: 0.8847 (t80) REVERT: D 246 ARG cc_start: 0.8435 (mtm180) cc_final: 0.7984 (mtm180) REVERT: D 248 LYS cc_start: 0.8255 (tppp) cc_final: 0.7978 (ttmm) REVERT: D 258 PHE cc_start: 0.8819 (m-80) cc_final: 0.8528 (m-80) REVERT: D 270 GLU cc_start: 0.7860 (tt0) cc_final: 0.7587 (tt0) REVERT: D 277 ILE cc_start: 0.9060 (mm) cc_final: 0.8797 (mm) REVERT: D 280 SER cc_start: 0.8052 (p) cc_final: 0.7715 (p) REVERT: D 299 ASP cc_start: 0.7770 (m-30) cc_final: 0.7533 (m-30) REVERT: D 301 GLU cc_start: 0.8184 (tm-30) cc_final: 0.7875 (tm-30) REVERT: D 303 LYS cc_start: 0.9151 (ttpt) cc_final: 0.8838 (ttpt) REVERT: D 347 LEU cc_start: 0.9389 (mt) cc_final: 0.9127 (mt) REVERT: D 361 ASN cc_start: 0.8358 (m-40) cc_final: 0.8017 (m110) REVERT: D 378 LYS cc_start: 0.8236 (mmmm) cc_final: 0.7763 (mmmm) REVERT: D 412 LYS cc_start: 0.8985 (mttm) cc_final: 0.8493 (mttm) REVERT: P 118 LEU cc_start: 0.8816 (mm) cc_final: 0.8493 (mt) REVERT: P 135 LYS cc_start: 0.9057 (tttm) cc_final: 0.8790 (tttm) REVERT: P 139 VAL cc_start: 0.8328 (m) cc_final: 0.8043 (p) REVERT: P 143 ILE cc_start: 0.8698 (mt) cc_final: 0.8437 (tp) REVERT: P 159 TYR cc_start: 0.8250 (m-10) cc_final: 0.7852 (m-10) REVERT: P 161 LEU cc_start: 0.7731 (OUTLIER) cc_final: 0.7385 (tt) REVERT: P 163 TYR cc_start: 0.8234 (p90) cc_final: 0.7919 (p90) REVERT: P 170 MET cc_start: 0.8719 (ptp) cc_final: 0.8384 (ptp) REVERT: P 176 GLN cc_start: 0.8218 (mm-40) cc_final: 0.7989 (mm-40) REVERT: P 197 ASN cc_start: 0.7663 (OUTLIER) cc_final: 0.7117 (t0) REVERT: P 199 ARG cc_start: 0.8461 (mmm-85) cc_final: 0.8177 (mmm-85) REVERT: Q 134 PHE cc_start: 0.7947 (m-80) cc_final: 0.7611 (m-80) REVERT: Q 168 GLN cc_start: 0.8313 (OUTLIER) cc_final: 0.7904 (tp-100) REVERT: Q 186 TYR cc_start: 0.7291 (m-80) cc_final: 0.6972 (m-80) REVERT: Q 189 HIS cc_start: 0.8526 (t-90) cc_final: 0.8272 (t-90) REVERT: Q 190 HIS cc_start: 0.8498 (m-70) cc_final: 0.7952 (m-70) REVERT: Q 195 TYR cc_start: 0.7655 (t80) cc_final: 0.7336 (t80) REVERT: R 106 MET cc_start: 0.6449 (mmm) cc_final: 0.5741 (mmm) REVERT: R 139 VAL cc_start: 0.9440 (OUTLIER) cc_final: 0.8997 (p) REVERT: R 155 LYS cc_start: 0.8749 (ptmm) cc_final: 0.8508 (ptmm) REVERT: R 176 GLN cc_start: 0.8782 (pp30) cc_final: 0.8478 (pp30) REVERT: R 247 LYS cc_start: 0.9090 (mmmm) cc_final: 0.8414 (mmmm) REVERT: S 112 LYS cc_start: 0.8527 (mtmp) cc_final: 0.8033 (mtmp) REVERT: S 114 PHE cc_start: 0.8184 (m-80) cc_final: 0.7863 (m-80) REVERT: S 132 ARG cc_start: 0.8365 (mmm-85) cc_final: 0.8072 (tpp80) REVERT: S 145 ASN cc_start: 0.7449 (p0) cc_final: 0.7224 (p0) REVERT: S 148 LEU cc_start: 0.9150 (mt) cc_final: 0.8744 (mt) REVERT: S 175 LEU cc_start: 0.8982 (mm) cc_final: 0.8614 (mm) REVERT: S 181 LYS cc_start: 0.8764 (mptt) cc_final: 0.7868 (mmtm) REVERT: S 214 ARG cc_start: 0.8397 (mtp180) cc_final: 0.8152 (mtm180) REVERT: S 227 VAL cc_start: 0.8655 (m) cc_final: 0.8455 (p) REVERT: S 244 TRP cc_start: 0.7604 (m-90) cc_final: 0.7298 (m-90) REVERT: a 5 HIS cc_start: 0.8514 (m90) cc_final: 0.8282 (m-70) REVERT: a 8 GLN cc_start: 0.9175 (tp40) cc_final: 0.8754 (tp-100) REVERT: a 10 LYS cc_start: 0.9244 (mtmm) cc_final: 0.9016 (mmmt) REVERT: a 13 ARG cc_start: 0.9005 (ttp-170) cc_final: 0.8635 (ttp80) REVERT: a 21 ASN cc_start: 0.8273 (t0) cc_final: 0.8069 (t0) REVERT: a 35 GLU cc_start: 0.6301 (tm-30) cc_final: 0.5626 (tm-30) REVERT: a 53 PHE cc_start: 0.7777 (m-80) cc_final: 0.7314 (m-80) REVERT: a 67 PHE cc_start: 0.7966 (p90) cc_final: 0.7618 (p90) REVERT: a 69 ASN cc_start: 0.8495 (m110) cc_final: 0.7861 (m110) REVERT: a 81 LEU cc_start: 0.9516 (tp) cc_final: 0.9174 (tt) REVERT: a 98 TYR cc_start: 0.8124 (m-80) cc_final: 0.7438 (m-80) REVERT: a 100 LEU cc_start: 0.9031 (tp) cc_final: 0.8682 (tt) REVERT: a 129 GLU cc_start: 0.7770 (pm20) cc_final: 0.7535 (pm20) REVERT: a 138 TYR cc_start: 0.8815 (p90) cc_final: 0.8279 (p90) REVERT: a 143 GLU cc_start: 0.8251 (pm20) cc_final: 0.7398 (mm-30) REVERT: a 147 GLU cc_start: 0.7513 (tm-30) cc_final: 0.6693 (tm-30) REVERT: a 151 ASN cc_start: 0.8729 (m-40) cc_final: 0.8495 (m110) REVERT: a 156 LYS cc_start: 0.9070 (mmtm) cc_final: 0.8869 (mmtm) REVERT: a 166 MET cc_start: 0.7746 (OUTLIER) cc_final: 0.7345 (ptt) REVERT: a 174 ASP cc_start: 0.8321 (t0) cc_final: 0.8048 (t70) REVERT: a 208 ILE cc_start: 0.8954 (OUTLIER) cc_final: 0.8575 (tp) REVERT: a 236 ASN cc_start: 0.8998 (p0) cc_final: 0.8795 (p0) REVERT: a 252 LEU cc_start: 0.7940 (mt) cc_final: 0.7599 (mp) REVERT: a 256 PHE cc_start: 0.9066 (m-80) cc_final: 0.8719 (m-80) REVERT: a 260 LYS cc_start: 0.9173 (tppt) cc_final: 0.8775 (tppt) REVERT: a 262 LYS cc_start: 0.8752 (mmmt) cc_final: 0.7902 (mmmm) REVERT: a 270 GLU cc_start: 0.8101 (mm-30) cc_final: 0.7552 (mm-30) REVERT: a 278 ARG cc_start: 0.8886 (mtm-85) cc_final: 0.8366 (ttm170) REVERT: a 291 LEU cc_start: 0.8966 (tp) cc_final: 0.8569 (tt) REVERT: a 318 VAL cc_start: 0.9365 (t) cc_final: 0.9013 (m) REVERT: a 324 GLU cc_start: 0.7702 (tm-30) cc_final: 0.7350 (tm-30) REVERT: a 338 GLN cc_start: 0.8267 (mt0) cc_final: 0.8010 (mt0) REVERT: a 342 GLU cc_start: 0.7220 (tp30) cc_final: 0.6954 (tp30) REVERT: a 344 ASN cc_start: 0.9002 (t0) cc_final: 0.8714 (t0) REVERT: b 10 LYS cc_start: 0.9461 (mtmt) cc_final: 0.9130 (mttm) REVERT: b 35 GLU cc_start: 0.7566 (tm-30) cc_final: 0.7349 (tm-30) REVERT: b 44 VAL cc_start: 0.9275 (OUTLIER) cc_final: 0.9058 (m) REVERT: b 48 GLN cc_start: 0.8742 (tt0) cc_final: 0.8297 (tt0) REVERT: b 53 PHE cc_start: 0.8940 (m-80) cc_final: 0.8140 (m-80) REVERT: b 56 LYS cc_start: 0.8149 (ptpp) cc_final: 0.7931 (ptmm) REVERT: b 65 MET cc_start: 0.7616 (ptm) cc_final: 0.7186 (ptm) REVERT: b 66 SER cc_start: 0.8565 (p) cc_final: 0.7566 (p) REVERT: b 67 PHE cc_start: 0.8964 (p90) cc_final: 0.8350 (p90) REVERT: b 71 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8723 (tttt) REVERT: b 73 GLN cc_start: 0.7999 (mm-40) cc_final: 0.7650 (tp-100) REVERT: b 80 ASN cc_start: 0.8341 (t0) cc_final: 0.7901 (t0) REVERT: b 102 GLN cc_start: 0.8867 (tt0) cc_final: 0.8611 (tt0) REVERT: b 107 ASP cc_start: 0.8666 (m-30) cc_final: 0.8245 (m-30) REVERT: b 110 THR cc_start: 0.8212 (m) cc_final: 0.7862 (t) REVERT: b 129 GLU cc_start: 0.7945 (pt0) cc_final: 0.7670 (pt0) REVERT: b 136 GLU cc_start: 0.7216 (mt-10) cc_final: 0.6270 (mt-10) REVERT: b 137 LYS cc_start: 0.9014 (mptt) cc_final: 0.8628 (mptt) REVERT: b 138 TYR cc_start: 0.8575 (p90) cc_final: 0.8340 (p90) REVERT: b 143 GLU cc_start: 0.8518 (tt0) cc_final: 0.8262 (tt0) REVERT: b 152 ARG cc_start: 0.8260 (ttm-80) cc_final: 0.7862 (mtp85) REVERT: b 165 GLU cc_start: 0.7419 (tp30) cc_final: 0.6628 (tp30) REVERT: b 168 GLN cc_start: 0.8579 (tp40) cc_final: 0.8194 (tp40) REVERT: b 196 LYS cc_start: 0.9293 (tptt) cc_final: 0.8983 (tptp) REVERT: b 200 LYS cc_start: 0.8926 (OUTLIER) cc_final: 0.8690 (tptp) REVERT: b 212 ASP cc_start: 0.8791 (m-30) cc_final: 0.8466 (t0) REVERT: b 221 LYS cc_start: 0.9458 (mmmm) cc_final: 0.9099 (mmmm) REVERT: b 224 ARG cc_start: 0.8706 (mmt-90) cc_final: 0.8231 (mmt90) REVERT: b 262 LYS cc_start: 0.9273 (mmmt) cc_final: 0.8915 (mmmt) REVERT: b 266 THR cc_start: 0.8370 (p) cc_final: 0.7942 (t) REVERT: b 274 GLU cc_start: 0.7936 (mm-30) cc_final: 0.7403 (mm-30) REVERT: b 296 SER cc_start: 0.8912 (m) cc_final: 0.8585 (t) REVERT: b 324 GLU cc_start: 0.7842 (tm-30) cc_final: 0.7341 (tm-30) REVERT: b 329 ASN cc_start: 0.9050 (m-40) cc_final: 0.8587 (m-40) REVERT: b 333 LYS cc_start: 0.8583 (mtmm) cc_final: 0.8297 (mtmm) REVERT: b 336 TRP cc_start: 0.8980 (m-90) cc_final: 0.8645 (m-10) REVERT: b 358 ASN cc_start: 0.8863 (m-40) cc_final: 0.8647 (m-40) REVERT: b 376 MET cc_start: 0.8249 (ppp) cc_final: 0.7905 (ppp) REVERT: b 398 LYS cc_start: 0.7202 (OUTLIER) cc_final: 0.6849 (mmtm) REVERT: c 10 LYS cc_start: 0.9448 (mmmm) cc_final: 0.9015 (mmmm) REVERT: c 13 ARG cc_start: 0.8807 (ptm160) cc_final: 0.8532 (ptm160) REVERT: c 33 ILE cc_start: 0.9188 (mt) cc_final: 0.8799 (mt) REVERT: c 35 GLU cc_start: 0.7834 (tp30) cc_final: 0.7364 (tp30) REVERT: c 68 MET cc_start: 0.7117 (mmm) cc_final: 0.6694 (mmm) REVERT: c 71 LYS cc_start: 0.8973 (pttm) cc_final: 0.8739 (pttm) REVERT: c 74 LYS cc_start: 0.9050 (ptmm) cc_final: 0.8763 (ttpp) REVERT: c 97 TYR cc_start: 0.7882 (m-80) cc_final: 0.7624 (m-10) REVERT: c 127 LYS cc_start: 0.9175 (tttp) cc_final: 0.8775 (tttp) REVERT: c 129 GLU cc_start: 0.7846 (tt0) cc_final: 0.7223 (tt0) REVERT: c 131 ARG cc_start: 0.8607 (mtt90) cc_final: 0.7930 (mtt90) REVERT: c 136 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7248 (mt-10) REVERT: c 137 LYS cc_start: 0.9100 (mttt) cc_final: 0.8885 (mttp) REVERT: c 160 GLN cc_start: 0.9112 (mm110) cc_final: 0.8910 (mm110) REVERT: c 168 GLN cc_start: 0.8614 (mp10) cc_final: 0.8335 (mp10) REVERT: c 181 HIS cc_start: 0.7883 (t70) cc_final: 0.7603 (t70) REVERT: c 221 LYS cc_start: 0.9238 (mmmm) cc_final: 0.8904 (mmmm) REVERT: c 232 LYS cc_start: 0.8991 (tppp) cc_final: 0.8680 (tppt) REVERT: c 249 LYS cc_start: 0.8661 (OUTLIER) cc_final: 0.8291 (ptmm) REVERT: c 274 GLU cc_start: 0.8002 (mt-10) cc_final: 0.7625 (mt-10) REVERT: c 276 LYS cc_start: 0.8992 (mtmm) cc_final: 0.8607 (mtmm) REVERT: c 278 ARG cc_start: 0.9017 (ptp-110) cc_final: 0.8481 (ptp-170) REVERT: c 283 HIS cc_start: 0.8453 (m-70) cc_final: 0.7884 (m-70) REVERT: c 284 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8610 (mt) REVERT: c 300 ASP cc_start: 0.8321 (t0) cc_final: 0.8063 (t0) REVERT: c 304 THR cc_start: 0.9134 (t) cc_final: 0.8809 (p) REVERT: c 326 THR cc_start: 0.8886 (OUTLIER) cc_final: 0.8638 (p) REVERT: c 329 ASN cc_start: 0.8917 (m-40) cc_final: 0.8652 (m-40) REVERT: c 333 LYS cc_start: 0.8485 (mtmm) cc_final: 0.8187 (mtmm) REVERT: c 336 TRP cc_start: 0.8822 (m-90) cc_final: 0.8429 (m-90) REVERT: c 344 ASN cc_start: 0.8711 (t0) cc_final: 0.8426 (t0) REVERT: c 358 ASN cc_start: 0.9102 (m-40) cc_final: 0.8686 (m-40) REVERT: c 376 MET cc_start: 0.7582 (tpp) cc_final: 0.7165 (tpt) REVERT: c 388 ARG cc_start: 0.9096 (ttp80) cc_final: 0.8603 (ttp80) REVERT: d 8 GLN cc_start: 0.8244 (pp30) cc_final: 0.7880 (pp30) REVERT: d 33 ILE cc_start: 0.8890 (mt) cc_final: 0.8170 (mt) REVERT: d 35 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.6886 (pp20) REVERT: d 68 MET cc_start: 0.8175 (tpp) cc_final: 0.7802 (tpp) REVERT: d 74 LYS cc_start: 0.9124 (OUTLIER) cc_final: 0.8818 (ttpp) REVERT: d 77 LYS cc_start: 0.9134 (tppt) cc_final: 0.8790 (tppt) REVERT: d 80 ASN cc_start: 0.8082 (t0) cc_final: 0.7583 (t0) REVERT: d 129 GLU cc_start: 0.7998 (mm-30) cc_final: 0.7506 (mm-30) REVERT: d 136 GLU cc_start: 0.7272 (mt-10) cc_final: 0.6692 (mt-10) REVERT: d 137 LYS cc_start: 0.8933 (mmtp) cc_final: 0.8487 (mmtp) REVERT: d 147 GLU cc_start: 0.7828 (mm-30) cc_final: 0.7213 (tp30) REVERT: d 152 ARG cc_start: 0.8428 (ttm-80) cc_final: 0.8070 (ttm-80) REVERT: d 156 LYS cc_start: 0.9233 (tptt) cc_final: 0.9016 (tptt) REVERT: d 160 GLN cc_start: 0.8485 (mm-40) cc_final: 0.8216 (mm110) REVERT: d 171 LEU cc_start: 0.8562 (mp) cc_final: 0.8269 (tp) REVERT: d 194 GLN cc_start: 0.8587 (pp30) cc_final: 0.8300 (pp30) REVERT: d 221 LYS cc_start: 0.9293 (mmtm) cc_final: 0.9057 (mmtm) REVERT: d 228 ILE cc_start: 0.8691 (OUTLIER) cc_final: 0.8442 (pp) REVERT: d 229 ASP cc_start: 0.8910 (t70) cc_final: 0.8670 (t0) REVERT: d 231 LYS cc_start: 0.9268 (ptpp) cc_final: 0.9011 (ptpp) REVERT: d 232 LYS cc_start: 0.9094 (mmmm) cc_final: 0.8614 (mmmm) REVERT: d 251 LYS cc_start: 0.8421 (tppp) cc_final: 0.8200 (tppp) REVERT: d 252 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8666 (pt) REVERT: d 262 LYS cc_start: 0.8910 (mmmt) cc_final: 0.8437 (mmmt) REVERT: d 263 CYS cc_start: 0.4610 (t) cc_final: 0.4074 (t) REVERT: d 270 GLU cc_start: 0.8411 (mm-30) cc_final: 0.8130 (mm-30) REVERT: d 274 GLU cc_start: 0.8161 (tm-30) cc_final: 0.7634 (tm-30) REVERT: d 278 ARG cc_start: 0.8332 (mtm110) cc_final: 0.7960 (mmm-85) REVERT: d 303 PRO cc_start: 0.9304 (Cg_endo) cc_final: 0.9075 (Cg_exo) REVERT: d 336 TRP cc_start: 0.8809 (m-90) cc_final: 0.8564 (m-90) REVERT: d 338 GLN cc_start: 0.8365 (pt0) cc_final: 0.7903 (pt0) REVERT: d 340 SER cc_start: 0.8419 (t) cc_final: 0.8069 (p) outliers start: 270 outliers final: 169 residues processed: 1660 average time/residue: 0.2077 time to fit residues: 539.0143 Evaluate side-chains 1717 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 202 poor density : 1515 time to evaluate : 1.140 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 30 GLN Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 67 GLN Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 143 ARG Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 183 HIS Chi-restraints excluded: chain A residue 206 SER Chi-restraints excluded: chain A residue 209 SER Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 241 PHE Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 359 THR Chi-restraints excluded: chain A residue 366 PHE Chi-restraints excluded: chain A residue 373 SER Chi-restraints excluded: chain A residue 382 LYS Chi-restraints excluded: chain A residue 385 LYS Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 389 VAL Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain B residue 10 LYS Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 63 CYS Chi-restraints excluded: chain B residue 70 SER Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 252 LEU Chi-restraints excluded: chain B residue 264 LEU Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 294 THR Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 302 CYS Chi-restraints excluded: chain B residue 303 LYS Chi-restraints excluded: chain B residue 313 PHE Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain C residue 27 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 144 SER Chi-restraints excluded: chain C residue 175 ASP Chi-restraints excluded: chain C residue 243 ARG Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 255 VAL Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 318 THR Chi-restraints excluded: chain C residue 343 ASN Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 358 SER Chi-restraints excluded: chain C residue 369 GLN Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 394 GLN Chi-restraints excluded: chain C residue 414 LEU Chi-restraints excluded: chain C residue 438 PHE Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 34 VAL Chi-restraints excluded: chain D residue 43 ASN Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 50 LYS Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 82 THR Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 126 THR Chi-restraints excluded: chain D residue 128 THR Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 331 ILE Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 371 CYS Chi-restraints excluded: chain D residue 382 LYS Chi-restraints excluded: chain P residue 104 MET Chi-restraints excluded: chain P residue 105 CYS Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 161 LEU Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 193 VAL Chi-restraints excluded: chain P residue 197 ASN Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 251 VAL Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 158 ILE Chi-restraints excluded: chain Q residue 168 GLN Chi-restraints excluded: chain Q residue 170 MET Chi-restraints excluded: chain Q residue 188 TRP Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 193 VAL Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 103 ARG Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 105 CYS Chi-restraints excluded: chain S residue 246 GLN Chi-restraints excluded: chain S residue 250 THR Chi-restraints excluded: chain S residue 251 VAL Chi-restraints excluded: chain a residue 19 CYS Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 47 ILE Chi-restraints excluded: chain a residue 74 LYS Chi-restraints excluded: chain a residue 111 VAL Chi-restraints excluded: chain a residue 121 THR Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 164 VAL Chi-restraints excluded: chain a residue 166 MET Chi-restraints excluded: chain a residue 179 SER Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 208 ILE Chi-restraints excluded: chain a residue 210 SER Chi-restraints excluded: chain a residue 228 ILE Chi-restraints excluded: chain a residue 246 ASP Chi-restraints excluded: chain a residue 276 LYS Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 306 GLN Chi-restraints excluded: chain a residue 310 ARG Chi-restraints excluded: chain a residue 315 ASN Chi-restraints excluded: chain b residue 19 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 72 THR Chi-restraints excluded: chain b residue 118 ASN Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 187 ILE Chi-restraints excluded: chain b residue 200 LYS Chi-restraints excluded: chain b residue 215 THR Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 246 ASP Chi-restraints excluded: chain b residue 254 VAL Chi-restraints excluded: chain b residue 257 VAL Chi-restraints excluded: chain b residue 297 LEU Chi-restraints excluded: chain b residue 304 THR Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 362 LEU Chi-restraints excluded: chain b residue 363 THR Chi-restraints excluded: chain b residue 385 LEU Chi-restraints excluded: chain b residue 398 LYS Chi-restraints excluded: chain c residue 11 LEU Chi-restraints excluded: chain c residue 16 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 27 CYS Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 44 VAL Chi-restraints excluded: chain c residue 76 ILE Chi-restraints excluded: chain c residue 124 VAL Chi-restraints excluded: chain c residue 143 GLU Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 247 THR Chi-restraints excluded: chain c residue 249 LYS Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 281 ILE Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 293 THR Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 324 GLU Chi-restraints excluded: chain c residue 326 THR Chi-restraints excluded: chain c residue 359 ARG Chi-restraints excluded: chain c residue 385 LEU Chi-restraints excluded: chain c residue 398 LYS Chi-restraints excluded: chain c residue 399 LEU Chi-restraints excluded: chain d residue 9 TYR Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 74 LYS Chi-restraints excluded: chain d residue 108 THR Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 143 GLU Chi-restraints excluded: chain d residue 187 ILE Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 226 TYR Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 252 LEU Chi-restraints excluded: chain d residue 293 THR Chi-restraints excluded: chain d residue 296 SER Chi-restraints excluded: chain d residue 315 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 404 random chunks: chunk 39 optimal weight: 0.2980 chunk 75 optimal weight: 6.9990 chunk 205 optimal weight: 6.9990 chunk 29 optimal weight: 0.1980 chunk 313 optimal weight: 8.9990 chunk 51 optimal weight: 1.9990 chunk 252 optimal weight: 4.9990 chunk 164 optimal weight: 10.0000 chunk 27 optimal weight: 9.9990 chunk 154 optimal weight: 9.9990 chunk 233 optimal weight: 6.9990 overall best weight: 2.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 223 GLN B 187 ASN ** B 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 223 GLN ** B 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 130 GLN C 253 ASN D 236 GLN ** D 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 285 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.101653 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.3171 r_free = 0.3171 target = 0.082529 restraints weight = 78706.250| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3223 r_free = 0.3223 target = 0.085750 restraints weight = 35385.941| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 23)----------------| | r_work = 0.3258 r_free = 0.3258 target = 0.087903 restraints weight = 19791.905| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.089310 restraints weight = 12562.500| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.090220 restraints weight = 8805.540| |-----------------------------------------------------------------------------| r_work (final): 0.3251 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8003 moved from start: 0.3887 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 32754 Z= 0.205 Angle : 0.794 13.001 44704 Z= 0.408 Chirality : 0.052 0.502 5000 Planarity : 0.006 0.086 5720 Dihedral : 8.266 69.133 4853 Min Nonbonded Distance : 2.443 Molprobity Statistics. All-atom Clashscore : 16.09 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.72 % Favored : 94.23 % Rotamer: Outliers : 7.90 % Allowed : 27.20 % Favored : 64.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.41 (0.13), residues: 4054 helix: 0.31 (0.23), residues: 462 sheet: -0.69 (0.15), residues: 1116 loop : -1.31 (0.12), residues: 2476 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG S 236 TYR 0.033 0.002 TYR a 197 PHE 0.028 0.002 PHE B 95 TRP 0.029 0.002 TRP R 188 HIS 0.014 0.001 HIS a 167 Details of bonding type rmsd/Z covalent geometry : bond 0.00438 / 0.21 (32680) covalent geometry : angle 0.77803 / 0.40 (44542) SS BOND : bond 0.00453 / 0.30 ( 60) SS BOND : angle 2.07310 / 1.40 ( 120) hydrogen bonds : bond 0.04198 / 2.81 ( 1180) hydrogen bonds : angle 6.43827 / 4.44 ( 3048) link_BETA1-4 : bond 0.00942 / 0.49 ( 8) link_BETA1-4 : angle 3.59866 / 2.13 ( 24) link_NAG-ASN : bond 0.00455 / 0.25 ( 6) link_NAG-ASN : angle 4.47417 / 2.40 ( 18) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1823 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 275 poor density : 1548 time to evaluate : 0.911 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.8804 (mmtp) cc_final: 0.8528 (mmtp) REVERT: A 15 TYR cc_start: 0.8548 (t80) cc_final: 0.7946 (t80) REVERT: A 16 LYS cc_start: 0.9103 (mmmt) cc_final: 0.8304 (mmtp) REVERT: A 20 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7193 (mm-30) REVERT: A 28 HIS cc_start: 0.8951 (t-90) cc_final: 0.8658 (t-90) REVERT: A 30 GLN cc_start: 0.8178 (OUTLIER) cc_final: 0.7843 (mm-40) REVERT: A 35 ASN cc_start: 0.9135 (p0) cc_final: 0.8809 (p0) REVERT: A 37 ARG cc_start: 0.8866 (mtm-85) cc_final: 0.8352 (mtm-85) REVERT: A 67 GLN cc_start: 0.8315 (OUTLIER) cc_final: 0.8099 (mp10) REVERT: A 75 ASP cc_start: 0.8525 (m-30) cc_final: 0.8086 (m-30) REVERT: A 77 GLN cc_start: 0.8936 (mm-40) cc_final: 0.8524 (mm110) REVERT: A 105 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6893 (mt-10) REVERT: A 110 ARG cc_start: 0.8675 (mtm180) cc_final: 0.8453 (mtm180) REVERT: A 113 GLU cc_start: 0.8291 (mp0) cc_final: 0.7801 (mp0) REVERT: A 130 GLN cc_start: 0.8800 (pt0) cc_final: 0.8395 (pt0) REVERT: A 132 MET cc_start: 0.8113 (tpp) cc_final: 0.7815 (tpp) REVERT: A 135 ILE cc_start: 0.8964 (OUTLIER) cc_final: 0.8605 (pt) REVERT: A 156 LYS cc_start: 0.8900 (mttt) cc_final: 0.8521 (mttt) REVERT: A 161 LYS cc_start: 0.8459 (mtmm) cc_final: 0.8228 (mtmm) REVERT: A 188 TYR cc_start: 0.8974 (t80) cc_final: 0.8679 (t80) REVERT: A 197 LYS cc_start: 0.8813 (mmmm) cc_final: 0.8365 (mmmm) REVERT: A 203 ASP cc_start: 0.7412 (p0) cc_final: 0.7050 (p0) REVERT: A 204 LEU cc_start: 0.8917 (mt) cc_final: 0.8427 (mt) REVERT: A 206 SER cc_start: 0.8512 (OUTLIER) cc_final: 0.8108 (p) REVERT: A 217 ASN cc_start: 0.8732 (t0) cc_final: 0.7854 (t0) REVERT: A 219 ASN cc_start: 0.8963 (t0) cc_final: 0.8697 (t0) REVERT: A 220 LEU cc_start: 0.9416 (OUTLIER) cc_final: 0.9122 (tt) REVERT: A 221 LYS cc_start: 0.8867 (mttt) cc_final: 0.8514 (mptt) REVERT: A 229 ILE cc_start: 0.9002 (tp) cc_final: 0.8693 (mp) REVERT: A 234 PHE cc_start: 0.9009 (p90) cc_final: 0.8760 (p90) REVERT: A 243 ARG cc_start: 0.3541 (OUTLIER) cc_final: 0.3228 (ttm170) REVERT: A 265 GLU cc_start: 0.8024 (mp0) cc_final: 0.7735 (mp0) REVERT: A 270 GLU cc_start: 0.7631 (mt-10) cc_final: 0.7357 (mt-10) REVERT: A 282 ASP cc_start: 0.8211 (t0) cc_final: 0.7997 (t0) REVERT: A 299 ASP cc_start: 0.8039 (t0) cc_final: 0.7573 (t0) REVERT: A 332 HIS cc_start: 0.8527 (t70) cc_final: 0.8257 (t-90) REVERT: A 342 GLU cc_start: 0.8424 (mp0) cc_final: 0.8223 (mp0) REVERT: A 343 ASN cc_start: 0.8572 (m-40) cc_final: 0.8255 (m110) REVERT: A 382 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8878 (mmmm) REVERT: A 387 HIS cc_start: 0.8664 (m-70) cc_final: 0.7742 (m-70) REVERT: A 394 GLN cc_start: 0.8821 (mm-40) cc_final: 0.8367 (mm-40) REVERT: B 9 ASN cc_start: 0.8973 (t0) cc_final: 0.8527 (t0) REVERT: B 28 HIS cc_start: 0.7408 (t70) cc_final: 0.7034 (t70) REVERT: B 30 GLN cc_start: 0.7381 (mm110) cc_final: 0.7077 (mm-40) REVERT: B 47 ILE cc_start: 0.8988 (mm) cc_final: 0.8763 (mm) REVERT: B 71 LYS cc_start: 0.8720 (tmtt) cc_final: 0.8500 (tptp) REVERT: B 73 HIS cc_start: 0.8625 (OUTLIER) cc_final: 0.8182 (m-70) REVERT: B 75 ASP cc_start: 0.8273 (m-30) cc_final: 0.7988 (m-30) REVERT: B 77 GLN cc_start: 0.8715 (mp10) cc_final: 0.8511 (mp10) REVERT: B 85 TYR cc_start: 0.8837 (t80) cc_final: 0.8514 (t80) REVERT: B 97 ASP cc_start: 0.8753 (p0) cc_final: 0.8370 (p0) REVERT: B 110 ARG cc_start: 0.8670 (ttp80) cc_final: 0.8441 (ttp80) REVERT: B 120 LYS cc_start: 0.8838 (mtmm) cc_final: 0.8560 (mtmm) REVERT: B 130 GLN cc_start: 0.7925 (pp30) cc_final: 0.7717 (pp30) REVERT: B 132 MET cc_start: 0.8412 (tpp) cc_final: 0.8207 (tpp) REVERT: B 143 ARG cc_start: 0.9054 (tpp80) cc_final: 0.8850 (tpp80) REVERT: B 157 ILE cc_start: 0.9188 (mp) cc_final: 0.8705 (tp) REVERT: B 177 LYS cc_start: 0.8730 (mtpp) cc_final: 0.8081 (mtpp) REVERT: B 197 LYS cc_start: 0.8830 (tptt) cc_final: 0.8606 (mptt) REVERT: B 218 THR cc_start: 0.8810 (p) cc_final: 0.8407 (p) REVERT: B 224 ARG cc_start: 0.8903 (mmm-85) cc_final: 0.8364 (mmm160) REVERT: B 226 GLN cc_start: 0.8871 (pm20) cc_final: 0.8461 (pm20) REVERT: B 242 GLU cc_start: 0.8318 (OUTLIER) cc_final: 0.7312 (mp0) REVERT: B 243 ARG cc_start: 0.9190 (tmm-80) cc_final: 0.8354 (ttt90) REVERT: B 246 ARG cc_start: 0.8728 (mtm110) cc_final: 0.8261 (mtm110) REVERT: B 255 VAL cc_start: 0.9262 (OUTLIER) cc_final: 0.9058 (p) REVERT: B 285 ASP cc_start: 0.8576 (m-30) cc_final: 0.8282 (m-30) REVERT: B 313 PHE cc_start: 0.8708 (OUTLIER) cc_final: 0.8360 (m-10) REVERT: B 322 LYS cc_start: 0.9031 (OUTLIER) cc_final: 0.8622 (tmmm) REVERT: B 339 VAL cc_start: 0.8773 (t) cc_final: 0.8359 (m) REVERT: B 342 GLU cc_start: 0.8719 (mp0) cc_final: 0.8277 (mp0) REVERT: B 343 ASN cc_start: 0.8674 (m-40) cc_final: 0.8177 (m110) REVERT: B 378 LYS cc_start: 0.8424 (mmmm) cc_final: 0.8147 (mmmm) REVERT: B 394 GLN cc_start: 0.8767 (mm-40) cc_final: 0.8053 (mm-40) REVERT: B 399 PHE cc_start: 0.8264 (t80) cc_final: 0.8056 (t80) REVERT: B 421 PHE cc_start: 0.7934 (m-80) cc_final: 0.7520 (m-80) REVERT: C 7 MET cc_start: 0.8452 (tmm) cc_final: 0.8125 (tmm) REVERT: C 10 LYS cc_start: 0.8971 (mtmm) cc_final: 0.8698 (mtmm) REVERT: C 45 GLU cc_start: 0.8343 (mm-30) cc_final: 0.7867 (mm-30) REVERT: C 50 LYS cc_start: 0.8758 (tttt) cc_final: 0.8176 (tttt) REVERT: C 55 VAL cc_start: 0.8506 (OUTLIER) cc_final: 0.8255 (m) REVERT: C 75 ASP cc_start: 0.8691 (OUTLIER) cc_final: 0.8431 (t0) REVERT: C 77 GLN cc_start: 0.8725 (mm110) cc_final: 0.8334 (mm110) REVERT: C 79 GLN cc_start: 0.8486 (tp40) cc_final: 0.7952 (tp40) REVERT: C 88 MET cc_start: 0.8926 (tpp) cc_final: 0.8660 (mtp) REVERT: C 99 GLU cc_start: 0.8880 (tp30) cc_final: 0.8638 (tp30) REVERT: C 103 MET cc_start: 0.7750 (tpp) cc_final: 0.7464 (tpp) REVERT: C 123 LYS cc_start: 0.8735 (mtpp) cc_final: 0.8472 (mtpp) REVERT: C 132 MET cc_start: 0.8241 (tpp) cc_final: 0.8032 (tpp) REVERT: C 133 VAL cc_start: 0.9248 (OUTLIER) cc_final: 0.8601 (p) REVERT: C 134 ASN cc_start: 0.7476 (t160) cc_final: 0.6880 (t0) REVERT: C 143 ARG cc_start: 0.8156 (ttp80) cc_final: 0.7830 (ttp80) REVERT: C 144 SER cc_start: 0.8780 (OUTLIER) cc_final: 0.7765 (t) REVERT: C 161 LYS cc_start: 0.8268 (mmpt) cc_final: 0.8067 (mmpt) REVERT: C 169 SER cc_start: 0.9366 (t) cc_final: 0.9068 (p) REVERT: C 181 TYR cc_start: 0.8706 (t80) cc_final: 0.8075 (t80) REVERT: C 197 LYS cc_start: 0.8587 (tppt) cc_final: 0.8175 (tppt) REVERT: C 213 ASP cc_start: 0.7397 (p0) cc_final: 0.6882 (p0) REVERT: C 217 ASN cc_start: 0.8243 (p0) cc_final: 0.7690 (p0) REVERT: C 242 GLU cc_start: 0.8290 (mm-30) cc_final: 0.7970 (mm-30) REVERT: C 290 ARG cc_start: 0.8842 (mmm-85) cc_final: 0.8608 (mmm-85) REVERT: C 299 ASP cc_start: 0.7868 (t0) cc_final: 0.7412 (t0) REVERT: C 300 LEU cc_start: 0.9033 (mp) cc_final: 0.8738 (mp) REVERT: C 311 SER cc_start: 0.8719 (m) cc_final: 0.7881 (p) REVERT: C 337 VAL cc_start: 0.8597 (m) cc_final: 0.8211 (p) REVERT: C 344 ASP cc_start: 0.8291 (p0) cc_final: 0.7910 (p0) REVERT: C 345 VAL cc_start: 0.9393 (m) cc_final: 0.9187 (p) REVERT: C 366 PHE cc_start: 0.8781 (p90) cc_final: 0.7974 (p90) REVERT: C 370 VAL cc_start: 0.8498 (t) cc_final: 0.8124 (p) REVERT: C 382 LYS cc_start: 0.8966 (tppp) cc_final: 0.8610 (tppp) REVERT: C 388 ILE cc_start: 0.8913 (OUTLIER) cc_final: 0.8692 (mm) REVERT: C 394 GLN cc_start: 0.8668 (OUTLIER) cc_final: 0.8313 (tp-100) REVERT: C 438 PHE cc_start: 0.8019 (OUTLIER) cc_final: 0.7743 (m-80) REVERT: D 9 ASN cc_start: 0.8997 (t0) cc_final: 0.8457 (t0) REVERT: D 21 ARG cc_start: 0.9098 (mtp-110) cc_final: 0.8237 (mtp-110) REVERT: D 24 TYR cc_start: 0.8907 (m-80) cc_final: 0.8115 (m-80) REVERT: D 48 THR cc_start: 0.8884 (p) cc_final: 0.8612 (t) REVERT: D 57 SER cc_start: 0.8710 (p) cc_final: 0.8342 (p) REVERT: D 76 TYR cc_start: 0.8250 (t80) cc_final: 0.7916 (t80) REVERT: D 77 GLN cc_start: 0.8849 (mm110) cc_final: 0.8535 (mm110) REVERT: D 79 GLN cc_start: 0.8215 (tt0) cc_final: 0.7707 (tt0) REVERT: D 104 SER cc_start: 0.8843 (t) cc_final: 0.8278 (p) REVERT: D 116 ILE cc_start: 0.9157 (mm) cc_final: 0.8860 (tp) REVERT: D 120 LYS cc_start: 0.8603 (mtmm) cc_final: 0.8117 (mtmm) REVERT: D 123 LYS cc_start: 0.9041 (ttmm) cc_final: 0.8629 (ttmm) REVERT: D 156 LYS cc_start: 0.8665 (tttp) cc_final: 0.8330 (tttp) REVERT: D 159 ASP cc_start: 0.7197 (t0) cc_final: 0.6610 (t0) REVERT: D 161 LYS cc_start: 0.8718 (mtmm) cc_final: 0.8362 (mtmm) REVERT: D 184 GLU cc_start: 0.7780 (pm20) cc_final: 0.6513 (pm20) REVERT: D 186 TYR cc_start: 0.8238 (m-80) cc_final: 0.6360 (m-80) REVERT: D 192 GLU cc_start: 0.8066 (mm-30) cc_final: 0.7753 (mm-30) REVERT: D 197 LYS cc_start: 0.8861 (mmtt) cc_final: 0.8565 (mmtt) REVERT: D 213 ASP cc_start: 0.8168 (p0) cc_final: 0.7912 (p0) REVERT: D 223 GLN cc_start: 0.8683 (mp10) cc_final: 0.8198 (mp10) REVERT: D 241 PHE cc_start: 0.9229 (t80) cc_final: 0.8848 (t80) REVERT: D 243 ARG cc_start: 0.8587 (ttt180) cc_final: 0.8308 (ttt180) REVERT: D 246 ARG cc_start: 0.8434 (mtm180) cc_final: 0.8009 (mtm180) REVERT: D 248 LYS cc_start: 0.8179 (tppp) cc_final: 0.7911 (ttmm) REVERT: D 258 PHE cc_start: 0.8970 (m-80) cc_final: 0.8641 (m-80) REVERT: D 270 GLU cc_start: 0.7803 (tt0) cc_final: 0.7539 (tt0) REVERT: D 277 ILE cc_start: 0.9083 (mm) cc_final: 0.8821 (mm) REVERT: D 280 SER cc_start: 0.8102 (p) cc_final: 0.7762 (p) REVERT: D 299 ASP cc_start: 0.7799 (m-30) cc_final: 0.7554 (m-30) REVERT: D 301 GLU cc_start: 0.8031 (tm-30) cc_final: 0.7714 (tm-30) REVERT: D 303 LYS cc_start: 0.9120 (ttpt) cc_final: 0.8796 (ttpt) REVERT: D 311 SER cc_start: 0.8696 (p) cc_final: 0.8381 (p) REVERT: D 344 ASP cc_start: 0.7613 (p0) cc_final: 0.7379 (p0) REVERT: D 347 LEU cc_start: 0.9406 (mt) cc_final: 0.9025 (mt) REVERT: D 361 ASN cc_start: 0.8436 (m-40) cc_final: 0.8179 (m110) REVERT: D 378 LYS cc_start: 0.8185 (mmmm) cc_final: 0.7945 (mmmm) REVERT: D 387 HIS cc_start: 0.7751 (OUTLIER) cc_final: 0.7318 (p-80) REVERT: D 394 GLN cc_start: 0.8602 (mm-40) cc_final: 0.8200 (mm-40) REVERT: P 106 MET cc_start: 0.0294 (mmm) cc_final: -0.0033 (mmm) REVERT: P 118 LEU cc_start: 0.8786 (mm) cc_final: 0.8492 (mt) REVERT: P 132 ARG cc_start: 0.7977 (mtp85) cc_final: 0.7762 (mmm160) REVERT: P 139 VAL cc_start: 0.8270 (m) cc_final: 0.7910 (p) REVERT: P 159 TYR cc_start: 0.8195 (m-10) cc_final: 0.7909 (m-10) REVERT: P 161 LEU cc_start: 0.7630 (OUTLIER) cc_final: 0.7376 (tt) REVERT: P 163 TYR cc_start: 0.8099 (p90) cc_final: 0.7805 (p90) REVERT: P 170 MET cc_start: 0.8695 (ptp) cc_final: 0.8237 (ptp) REVERT: P 197 ASN cc_start: 0.7702 (OUTLIER) cc_final: 0.7163 (t0) REVERT: P 199 ARG cc_start: 0.8601 (mmm-85) cc_final: 0.8274 (mmm-85) REVERT: P 214 ARG cc_start: 0.7573 (mtp180) cc_final: 0.7025 (mtm180) REVERT: Q 132 ARG cc_start: 0.8419 (ttp-170) cc_final: 0.8095 (mtm180) REVERT: Q 134 PHE cc_start: 0.7963 (m-80) cc_final: 0.7609 (m-80) REVERT: Q 166 VAL cc_start: 0.8410 (t) cc_final: 0.8118 (m) REVERT: Q 168 GLN cc_start: 0.8195 (OUTLIER) cc_final: 0.7772 (tp-100) REVERT: Q 181 LYS cc_start: 0.7917 (tptt) cc_final: 0.7529 (tptt) REVERT: Q 189 HIS cc_start: 0.8617 (t-90) cc_final: 0.8213 (t-90) REVERT: Q 195 TYR cc_start: 0.7797 (t80) cc_final: 0.7511 (t80) REVERT: R 106 MET cc_start: 0.6495 (mmm) cc_final: 0.5772 (mmm) REVERT: R 135 LYS cc_start: 0.8415 (ptmm) cc_final: 0.8050 (ptmm) REVERT: R 139 VAL cc_start: 0.9457 (OUTLIER) cc_final: 0.9200 (p) REVERT: R 154 LYS cc_start: 0.8818 (tppt) cc_final: 0.8388 (tppt) REVERT: R 159 TYR cc_start: 0.8540 (m-80) cc_final: 0.8301 (m-80) REVERT: R 176 GLN cc_start: 0.8794 (pp30) cc_final: 0.8515 (pp30) REVERT: R 199 ARG cc_start: 0.8593 (mmt-90) cc_final: 0.8033 (tpp-160) REVERT: R 247 LYS cc_start: 0.9118 (mmmm) cc_final: 0.8433 (mmmm) REVERT: S 112 LYS cc_start: 0.8562 (mtmp) cc_final: 0.8028 (mtmp) REVERT: S 166 VAL cc_start: 0.8556 (p) cc_final: 0.8338 (t) REVERT: S 175 LEU cc_start: 0.8972 (mm) cc_final: 0.8623 (mm) REVERT: S 199 ARG cc_start: 0.8402 (mmm160) cc_final: 0.8190 (mmm160) REVERT: S 214 ARG cc_start: 0.8322 (mtp180) cc_final: 0.7805 (mtm180) REVERT: a 5 HIS cc_start: 0.8573 (m90) cc_final: 0.8272 (m-70) REVERT: a 8 GLN cc_start: 0.9187 (tp40) cc_final: 0.8695 (tp-100) REVERT: a 10 LYS cc_start: 0.9234 (mtmm) cc_final: 0.8966 (mmtt) REVERT: a 13 ARG cc_start: 0.9017 (ttp-170) cc_final: 0.8809 (ttp-110) REVERT: a 35 GLU cc_start: 0.6431 (OUTLIER) cc_final: 0.5566 (tm-30) REVERT: a 37 ARG cc_start: 0.8619 (mmm-85) cc_final: 0.8048 (mmm-85) REVERT: a 48 GLN cc_start: 0.8319 (tt0) cc_final: 0.7503 (tt0) REVERT: a 53 PHE cc_start: 0.7806 (m-80) cc_final: 0.7155 (m-80) REVERT: a 67 PHE cc_start: 0.7824 (p90) cc_final: 0.7564 (p90) REVERT: a 68 MET cc_start: 0.8084 (mmm) cc_final: 0.7800 (mmm) REVERT: a 69 ASN cc_start: 0.8495 (m110) cc_final: 0.7819 (m110) REVERT: a 98 TYR cc_start: 0.8199 (m-80) cc_final: 0.7480 (m-80) REVERT: a 100 LEU cc_start: 0.8949 (tp) cc_final: 0.8498 (tt) REVERT: a 129 GLU cc_start: 0.7704 (pm20) cc_final: 0.7461 (pm20) REVERT: a 138 TYR cc_start: 0.8844 (p90) cc_final: 0.8229 (p90) REVERT: a 143 GLU cc_start: 0.8265 (pm20) cc_final: 0.7525 (mm-30) REVERT: a 147 GLU cc_start: 0.7587 (OUTLIER) cc_final: 0.6973 (tm-30) REVERT: a 156 LYS cc_start: 0.9102 (mmtm) cc_final: 0.8761 (mmtm) REVERT: a 174 ASP cc_start: 0.8296 (t0) cc_final: 0.8074 (t70) REVERT: a 196 LYS cc_start: 0.9139 (tppt) cc_final: 0.8685 (tppt) REVERT: a 236 ASN cc_start: 0.9083 (p0) cc_final: 0.8656 (p0) REVERT: a 252 LEU cc_start: 0.7874 (mt) cc_final: 0.7050 (mt) REVERT: a 256 PHE cc_start: 0.9096 (m-80) cc_final: 0.8711 (m-80) REVERT: a 260 LYS cc_start: 0.9161 (tppt) cc_final: 0.8792 (tppt) REVERT: a 262 LYS cc_start: 0.8726 (mmmt) cc_final: 0.7964 (mmmm) REVERT: a 270 GLU cc_start: 0.8189 (mm-30) cc_final: 0.7646 (mm-30) REVERT: a 273 VAL cc_start: 0.9233 (t) cc_final: 0.8918 (p) REVERT: a 278 ARG cc_start: 0.8848 (mtm-85) cc_final: 0.8357 (ttm170) REVERT: a 318 VAL cc_start: 0.9387 (t) cc_final: 0.9069 (m) REVERT: a 324 GLU cc_start: 0.7573 (tm-30) cc_final: 0.7215 (tm-30) REVERT: a 342 GLU cc_start: 0.7237 (tp30) cc_final: 0.6997 (tp30) REVERT: a 344 ASN cc_start: 0.9014 (t0) cc_final: 0.8670 (t0) REVERT: b 10 LYS cc_start: 0.9476 (mtmt) cc_final: 0.9152 (mttm) REVERT: b 35 GLU cc_start: 0.7495 (tm-30) cc_final: 0.7221 (tm-30) REVERT: b 48 GLN cc_start: 0.8622 (tt0) cc_final: 0.8227 (tt0) REVERT: b 52 MET cc_start: 0.7852 (tpp) cc_final: 0.7236 (mmt) REVERT: b 53 PHE cc_start: 0.8941 (m-80) cc_final: 0.8275 (m-80) REVERT: b 65 MET cc_start: 0.7762 (ptm) cc_final: 0.7318 (ptm) REVERT: b 66 SER cc_start: 0.8593 (p) cc_final: 0.7483 (p) REVERT: b 67 PHE cc_start: 0.9012 (p90) cc_final: 0.8313 (p90) REVERT: b 73 GLN cc_start: 0.8131 (mm-40) cc_final: 0.7818 (tp-100) REVERT: b 80 ASN cc_start: 0.8384 (t0) cc_final: 0.7938 (t0) REVERT: b 97 TYR cc_start: 0.8621 (m-80) cc_final: 0.8146 (m-80) REVERT: b 102 GLN cc_start: 0.8868 (tt0) cc_final: 0.8598 (tt0) REVERT: b 107 ASP cc_start: 0.8609 (m-30) cc_final: 0.6775 (m-30) REVERT: b 127 LYS cc_start: 0.9097 (tptp) cc_final: 0.8504 (tptp) REVERT: b 129 GLU cc_start: 0.7937 (pt0) cc_final: 0.6729 (pt0) REVERT: b 136 GLU cc_start: 0.7273 (mt-10) cc_final: 0.6381 (mt-10) REVERT: b 137 LYS cc_start: 0.9049 (mptt) cc_final: 0.8716 (mttt) REVERT: b 138 TYR cc_start: 0.8527 (p90) cc_final: 0.8240 (p90) REVERT: b 143 GLU cc_start: 0.8515 (tt0) cc_final: 0.8228 (tt0) REVERT: b 165 GLU cc_start: 0.7517 (tp30) cc_final: 0.6775 (tp30) REVERT: b 200 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8733 (tptp) REVERT: b 212 ASP cc_start: 0.8693 (m-30) cc_final: 0.8304 (t0) REVERT: b 221 LYS cc_start: 0.9456 (mmmm) cc_final: 0.9093 (mmmm) REVERT: b 224 ARG cc_start: 0.8701 (mmt-90) cc_final: 0.8204 (mmt-90) REVERT: b 235 TYR cc_start: 0.8901 (t80) cc_final: 0.8621 (t80) REVERT: b 262 LYS cc_start: 0.9227 (mmmt) cc_final: 0.8885 (mmmt) REVERT: b 266 THR cc_start: 0.8429 (OUTLIER) cc_final: 0.8058 (t) REVERT: b 274 GLU cc_start: 0.7919 (mm-30) cc_final: 0.7458 (mm-30) REVERT: b 296 SER cc_start: 0.8905 (m) cc_final: 0.8588 (t) REVERT: b 324 GLU cc_start: 0.7779 (tm-30) cc_final: 0.7222 (tm-30) REVERT: b 329 ASN cc_start: 0.8931 (m-40) cc_final: 0.8492 (m-40) REVERT: b 333 LYS cc_start: 0.8545 (mtmm) cc_final: 0.8286 (mtmm) REVERT: b 336 TRP cc_start: 0.9025 (m-90) cc_final: 0.8611 (m-10) REVERT: b 358 ASN cc_start: 0.8923 (m-40) cc_final: 0.8622 (m-40) REVERT: b 376 MET cc_start: 0.8207 (ppp) cc_final: 0.7829 (ppp) REVERT: b 388 ARG cc_start: 0.8401 (ttp80) cc_final: 0.8110 (ttp80) REVERT: c 10 LYS cc_start: 0.9464 (mmmm) cc_final: 0.9016 (mmmm) REVERT: c 33 ILE cc_start: 0.9165 (mt) cc_final: 0.8795 (mt) REVERT: c 35 GLU cc_start: 0.7859 (tp30) cc_final: 0.7352 (tp30) REVERT: c 52 MET cc_start: 0.8304 (mpp) cc_final: 0.8095 (mpp) REVERT: c 68 MET cc_start: 0.7190 (mmm) cc_final: 0.6796 (mmm) REVERT: c 71 LYS cc_start: 0.9022 (pttm) cc_final: 0.8748 (pttm) REVERT: c 97 TYR cc_start: 0.8086 (m-80) cc_final: 0.7675 (m-10) REVERT: c 107 ASP cc_start: 0.8491 (OUTLIER) cc_final: 0.8276 (t0) REVERT: c 127 LYS cc_start: 0.9165 (tttp) cc_final: 0.8772 (tttp) REVERT: c 129 GLU cc_start: 0.7830 (tt0) cc_final: 0.7179 (tt0) REVERT: c 131 ARG cc_start: 0.8587 (mtt90) cc_final: 0.8078 (mtt90) REVERT: c 136 GLU cc_start: 0.7417 (mt-10) cc_final: 0.7198 (mt-10) REVERT: c 137 LYS cc_start: 0.9110 (mttt) cc_final: 0.8910 (mttp) REVERT: c 139 ARG cc_start: 0.7876 (mtm-85) cc_final: 0.7339 (mtm-85) REVERT: c 147 GLU cc_start: 0.7653 (tp30) cc_final: 0.7407 (tp30) REVERT: c 168 GLN cc_start: 0.8633 (mp10) cc_final: 0.8418 (mp10) REVERT: c 181 HIS cc_start: 0.7869 (t70) cc_final: 0.7588 (t70) REVERT: c 221 LYS cc_start: 0.9248 (mmmm) cc_final: 0.8910 (mmmm) REVERT: c 232 LYS cc_start: 0.9022 (tppp) cc_final: 0.8691 (tppt) REVERT: c 260 LYS cc_start: 0.9277 (tppt) cc_final: 0.8878 (mmmt) REVERT: c 262 LYS cc_start: 0.8829 (mmmt) cc_final: 0.8583 (mmmt) REVERT: c 270 GLU cc_start: 0.8070 (mm-30) cc_final: 0.7839 (mm-30) REVERT: c 274 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7571 (mt-10) REVERT: c 283 HIS cc_start: 0.8470 (m-70) cc_final: 0.7925 (m-70) REVERT: c 284 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8692 (mt) REVERT: c 304 THR cc_start: 0.9120 (t) cc_final: 0.8790 (p) REVERT: c 325 TYR cc_start: 0.9157 (p90) cc_final: 0.8859 (p90) REVERT: c 326 THR cc_start: 0.8815 (OUTLIER) cc_final: 0.8583 (p) REVERT: c 329 ASN cc_start: 0.8949 (m-40) cc_final: 0.8702 (m-40) REVERT: c 338 GLN cc_start: 0.8013 (OUTLIER) cc_final: 0.7812 (mm-40) REVERT: c 358 ASN cc_start: 0.9171 (m-40) cc_final: 0.8831 (m-40) REVERT: c 359 ARG cc_start: 0.9345 (OUTLIER) cc_final: 0.8869 (mmm-85) REVERT: c 376 MET cc_start: 0.7674 (tpp) cc_final: 0.7186 (tpp) REVERT: d 10 LYS cc_start: 0.9336 (mtmt) cc_final: 0.9009 (mtmm) REVERT: d 35 GLU cc_start: 0.7582 (OUTLIER) cc_final: 0.6920 (pp20) REVERT: d 49 THR cc_start: 0.9237 (p) cc_final: 0.8773 (t) REVERT: d 61 ASP cc_start: 0.8789 (p0) cc_final: 0.8316 (p0) REVERT: d 66 SER cc_start: 0.7960 (p) cc_final: 0.7556 (t) REVERT: d 73 GLN cc_start: 0.8500 (tm-30) cc_final: 0.8239 (tp-100) REVERT: d 77 LYS cc_start: 0.9117 (tppt) cc_final: 0.8639 (tppt) REVERT: d 80 ASN cc_start: 0.8076 (t0) cc_final: 0.7492 (t0) REVERT: d 129 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7383 (mm-30) REVERT: d 136 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6791 (mt-10) REVERT: d 137 LYS cc_start: 0.8945 (mmtp) cc_final: 0.8602 (mmtp) REVERT: d 139 ARG cc_start: 0.8507 (mmm-85) cc_final: 0.8031 (tpp80) REVERT: d 147 GLU cc_start: 0.7954 (mm-30) cc_final: 0.7440 (tp30) REVERT: d 156 LYS cc_start: 0.9231 (tptt) cc_final: 0.9014 (tptt) REVERT: d 160 GLN cc_start: 0.8532 (mm-40) cc_final: 0.8192 (mm110) REVERT: d 194 GLN cc_start: 0.8711 (pp30) cc_final: 0.8334 (pp30) REVERT: d 229 ASP cc_start: 0.8876 (t70) cc_final: 0.8637 (t0) REVERT: d 231 LYS cc_start: 0.9262 (ptpp) cc_final: 0.9012 (ptpp) REVERT: d 232 LYS cc_start: 0.9125 (mmmm) cc_final: 0.8606 (mmmm) REVERT: d 251 LYS cc_start: 0.8509 (tppp) cc_final: 0.7971 (tppp) REVERT: d 252 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8038 (pt) REVERT: d 270 GLU cc_start: 0.8424 (mm-30) cc_final: 0.8143 (mm-30) REVERT: d 274 GLU cc_start: 0.8108 (tm-30) cc_final: 0.7572 (tm-30) REVERT: d 276 LYS cc_start: 0.8959 (mtmm) cc_final: 0.8722 (mtmm) REVERT: d 278 ARG cc_start: 0.8384 (mtm110) cc_final: 0.7999 (mmm-85) REVERT: d 287 ASP cc_start: 0.8451 (p0) cc_final: 0.8093 (p0) REVERT: d 297 LEU cc_start: 0.8658 (mt) cc_final: 0.8454 (mm) REVERT: d 336 TRP cc_start: 0.8885 (m-90) cc_final: 0.8559 (m-90) REVERT: d 338 GLN cc_start: 0.8335 (pt0) cc_final: 0.7818 (pt0) REVERT: d 340 SER cc_start: 0.8391 (t) cc_final: 0.8126 (p) outliers start: 275 outliers final: 175 residues processed: 1663 average time/residue: 0.2013 time to fit residues: 524.6207 Evaluate side-chains 1715 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 211 poor density : 1504 time to evaluate : 1.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 30 GLN Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 61 LYS Chi-restraints excluded: chain A residue 67 GLN Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 128 THR Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 143 ARG Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 206 SER Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 241 PHE Chi-restraints excluded: chain A residue 243 ARG Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 366 PHE Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 382 LYS Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 397 GLU Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 441 HIS Chi-restraints excluded: chain B residue 10 LYS Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 63 CYS Chi-restraints excluded: chain B residue 70 SER Chi-restraints excluded: chain B residue 73 HIS Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 185 VAL Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 242 GLU Chi-restraints excluded: chain B residue 255 VAL Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 294 THR Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 302 CYS Chi-restraints excluded: chain B residue 303 LYS Chi-restraints excluded: chain B residue 313 PHE Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain C residue 34 VAL Chi-restraints excluded: chain C residue 54 LYS Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 144 SER Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 243 ARG Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 255 VAL Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 304 ILE Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 358 SER Chi-restraints excluded: chain C residue 359 THR Chi-restraints excluded: chain C residue 369 GLN Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 394 GLN Chi-restraints excluded: chain C residue 406 THR Chi-restraints excluded: chain C residue 414 LEU Chi-restraints excluded: chain C residue 438 PHE Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 34 VAL Chi-restraints excluded: chain D residue 50 LYS Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 71 LYS Chi-restraints excluded: chain D residue 82 THR Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 126 THR Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 331 ILE Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 371 CYS Chi-restraints excluded: chain D residue 382 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain P residue 105 CYS Chi-restraints excluded: chain P residue 161 LEU Chi-restraints excluded: chain P residue 193 VAL Chi-restraints excluded: chain P residue 197 ASN Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 251 VAL Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 158 ILE Chi-restraints excluded: chain Q residue 168 GLN Chi-restraints excluded: chain Q residue 170 MET Chi-restraints excluded: chain Q residue 188 TRP Chi-restraints excluded: chain Q residue 200 PHE Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 249 VAL Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 193 VAL Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 103 ARG Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 105 CYS Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain S residue 246 GLN Chi-restraints excluded: chain S residue 250 THR Chi-restraints excluded: chain S residue 251 VAL Chi-restraints excluded: chain a residue 19 CYS Chi-restraints excluded: chain a residue 35 GLU Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 47 ILE Chi-restraints excluded: chain a residue 55 LEU Chi-restraints excluded: chain a residue 74 LYS Chi-restraints excluded: chain a residue 111 VAL Chi-restraints excluded: chain a residue 121 THR Chi-restraints excluded: chain a residue 147 GLU Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 179 SER Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 228 ILE Chi-restraints excluded: chain a residue 246 ASP Chi-restraints excluded: chain a residue 276 LYS Chi-restraints excluded: chain a residue 284 LEU Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 306 GLN Chi-restraints excluded: chain a residue 309 GLU Chi-restraints excluded: chain a residue 310 ARG Chi-restraints excluded: chain a residue 315 ASN Chi-restraints excluded: chain a residue 323 LEU Chi-restraints excluded: chain b residue 60 VAL Chi-restraints excluded: chain b residue 72 THR Chi-restraints excluded: chain b residue 124 VAL Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 155 HIS Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 187 ILE Chi-restraints excluded: chain b residue 200 LYS Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 226 TYR Chi-restraints excluded: chain b residue 246 ASP Chi-restraints excluded: chain b residue 257 VAL Chi-restraints excluded: chain b residue 266 THR Chi-restraints excluded: chain b residue 297 LEU Chi-restraints excluded: chain b residue 304 THR Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 362 LEU Chi-restraints excluded: chain b residue 363 THR Chi-restraints excluded: chain b residue 385 LEU Chi-restraints excluded: chain c residue 11 LEU Chi-restraints excluded: chain c residue 16 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 27 CYS Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 44 VAL Chi-restraints excluded: chain c residue 76 ILE Chi-restraints excluded: chain c residue 107 ASP Chi-restraints excluded: chain c residue 143 GLU Chi-restraints excluded: chain c residue 171 LEU Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 281 ILE Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 293 THR Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 324 GLU Chi-restraints excluded: chain c residue 326 THR Chi-restraints excluded: chain c residue 338 GLN Chi-restraints excluded: chain c residue 359 ARG Chi-restraints excluded: chain c residue 364 THR Chi-restraints excluded: chain c residue 385 LEU Chi-restraints excluded: chain c residue 398 LYS Chi-restraints excluded: chain d residue 9 TYR Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 108 THR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 136 GLU Chi-restraints excluded: chain d residue 143 GLU Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 226 TYR Chi-restraints excluded: chain d residue 252 LEU Chi-restraints excluded: chain d residue 293 THR Chi-restraints excluded: chain d residue 315 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 404 random chunks: chunk 54 optimal weight: 6.9990 chunk 213 optimal weight: 9.9990 chunk 20 optimal weight: 6.9990 chunk 176 optimal weight: 50.0000 chunk 324 optimal weight: 0.8980 chunk 331 optimal weight: 0.9980 chunk 297 optimal weight: 0.0070 chunk 129 optimal weight: 4.9990 chunk 175 optimal weight: 8.9990 chunk 21 optimal weight: 1.9990 chunk 88 optimal weight: 10.0000 overall best weight: 1.7802 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 134 ASN A 223 GLN ** B 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 217 ASN B 223 GLN ** C 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 219 ASN ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 123 ASN ** Q 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 232 ASN S 176 GLN ** a 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 151 ASN a 162 HIS ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 338 GLN ** b 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 5 HIS ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 285 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.102656 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3188 r_free = 0.3188 target = 0.083377 restraints weight = 78290.666| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.086675 restraints weight = 35016.035| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3275 r_free = 0.3275 target = 0.088839 restraints weight = 19498.260| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.090260 restraints weight = 12375.450| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.091208 restraints weight = 8692.196| |-----------------------------------------------------------------------------| r_work (final): 0.3276 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7979 moved from start: 0.4240 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 32754 Z= 0.163 Angle : 0.782 11.290 44704 Z= 0.398 Chirality : 0.051 0.439 5000 Planarity : 0.006 0.086 5720 Dihedral : 7.813 69.129 4837 Min Nonbonded Distance : 2.346 Molprobity Statistics. All-atom Clashscore : 16.27 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.40 % Favored : 94.55 % Rotamer: Outliers : 8.21 % Allowed : 28.60 % Favored : 63.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.39 (0.13), residues: 4054 helix: 0.23 (0.23), residues: 462 sheet: -0.79 (0.15), residues: 1104 loop : -1.21 (0.12), residues: 2488 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG S 132 TYR 0.040 0.002 TYR c 197 PHE 0.030 0.002 PHE c 316 TRP 0.033 0.002 TRP R 244 HIS 0.013 0.001 HIS a 167 Details of bonding type rmsd/Z covalent geometry : bond 0.00359 / 0.16 (32680) covalent geometry : angle 0.76959 / 0.39 (44542) SS BOND : bond 0.00474 / 0.29 ( 60) SS BOND : angle 1.87644 / 1.25 ( 120) hydrogen bonds : bond 0.03963 / 2.66 ( 1180) hydrogen bonds : angle 6.33253 / 4.37 ( 3048) link_BETA1-4 : bond 0.00930 / 0.48 ( 8) link_BETA1-4 : angle 3.29129 / 1.96 ( 24) link_NAG-ASN : bond 0.00486 / 0.27 ( 6) link_NAG-ASN : angle 4.08694 / 2.17 ( 18) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1813 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 286 poor density : 1527 time to evaluate : 1.215 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.8805 (mmtp) cc_final: 0.8515 (mmtp) REVERT: A 15 TYR cc_start: 0.8567 (t80) cc_final: 0.7961 (t80) REVERT: A 16 LYS cc_start: 0.9087 (mmmt) cc_final: 0.8827 (mmmt) REVERT: A 20 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7211 (mm-30) REVERT: A 30 GLN cc_start: 0.8179 (OUTLIER) cc_final: 0.7900 (mm-40) REVERT: A 35 ASN cc_start: 0.9125 (p0) cc_final: 0.8779 (p0) REVERT: A 37 ARG cc_start: 0.8840 (mtm-85) cc_final: 0.8423 (mtm-85) REVERT: A 54 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.7404 (ptpp) REVERT: A 75 ASP cc_start: 0.8509 (m-30) cc_final: 0.8029 (m-30) REVERT: A 77 GLN cc_start: 0.8890 (mm-40) cc_final: 0.8399 (mm110) REVERT: A 105 GLU cc_start: 0.7242 (mt-10) cc_final: 0.6912 (mt-10) REVERT: A 113 GLU cc_start: 0.8012 (mp0) cc_final: 0.7760 (mp0) REVERT: A 130 GLN cc_start: 0.8814 (pt0) cc_final: 0.8445 (pt0) REVERT: A 132 MET cc_start: 0.8041 (tpp) cc_final: 0.7749 (tpp) REVERT: A 134 ASN cc_start: 0.5862 (OUTLIER) cc_final: 0.5572 (t0) REVERT: A 156 LYS cc_start: 0.8889 (mttt) cc_final: 0.8464 (mttt) REVERT: A 161 LYS cc_start: 0.8469 (mtmm) cc_final: 0.8206 (mtmm) REVERT: A 188 TYR cc_start: 0.9026 (t80) cc_final: 0.8714 (t80) REVERT: A 197 LYS cc_start: 0.8784 (mmmm) cc_final: 0.8350 (mmmm) REVERT: A 203 ASP cc_start: 0.7315 (p0) cc_final: 0.7004 (p0) REVERT: A 204 LEU cc_start: 0.8924 (mt) cc_final: 0.8417 (mt) REVERT: A 206 SER cc_start: 0.8507 (OUTLIER) cc_final: 0.8278 (p) REVERT: A 217 ASN cc_start: 0.8767 (t0) cc_final: 0.7776 (t0) REVERT: A 220 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9141 (tt) REVERT: A 221 LYS cc_start: 0.8872 (mttt) cc_final: 0.8634 (mptt) REVERT: A 229 ILE cc_start: 0.8946 (tp) cc_final: 0.8559 (mp) REVERT: A 234 PHE cc_start: 0.9008 (p90) cc_final: 0.8709 (p90) REVERT: A 243 ARG cc_start: 0.4003 (OUTLIER) cc_final: 0.3669 (ttm170) REVERT: A 248 LYS cc_start: 0.8316 (ttmm) cc_final: 0.7979 (ttmm) REVERT: A 265 GLU cc_start: 0.8032 (mp0) cc_final: 0.7736 (mp0) REVERT: A 270 GLU cc_start: 0.7754 (mt-10) cc_final: 0.7470 (mt-10) REVERT: A 293 GLU cc_start: 0.8231 (tm-30) cc_final: 0.7709 (tm-30) REVERT: A 299 ASP cc_start: 0.8082 (t0) cc_final: 0.7579 (t0) REVERT: A 332 HIS cc_start: 0.8505 (t70) cc_final: 0.8245 (t-90) REVERT: A 341 LYS cc_start: 0.8923 (ttpt) cc_final: 0.8655 (ttpt) REVERT: A 342 GLU cc_start: 0.8638 (mp0) cc_final: 0.7884 (mp0) REVERT: A 382 LYS cc_start: 0.9092 (OUTLIER) cc_final: 0.8858 (mmmm) REVERT: A 387 HIS cc_start: 0.8610 (m-70) cc_final: 0.7693 (m-70) REVERT: A 394 GLN cc_start: 0.8765 (mm-40) cc_final: 0.8331 (mm-40) REVERT: B 9 ASN cc_start: 0.8978 (t0) cc_final: 0.8505 (t0) REVERT: B 28 HIS cc_start: 0.7258 (t70) cc_final: 0.6787 (t-170) REVERT: B 47 ILE cc_start: 0.8984 (mm) cc_final: 0.8764 (mm) REVERT: B 53 THR cc_start: 0.8928 (OUTLIER) cc_final: 0.8573 (m) REVERT: B 75 ASP cc_start: 0.8258 (m-30) cc_final: 0.7935 (m-30) REVERT: B 77 GLN cc_start: 0.8725 (mp10) cc_final: 0.8500 (mp10) REVERT: B 85 TYR cc_start: 0.8873 (t80) cc_final: 0.8453 (t80) REVERT: B 88 MET cc_start: 0.8311 (tpp) cc_final: 0.7982 (tpp) REVERT: B 89 TRP cc_start: 0.8898 (p-90) cc_final: 0.8670 (p-90) REVERT: B 97 ASP cc_start: 0.8525 (p0) cc_final: 0.8134 (p0) REVERT: B 105 GLU cc_start: 0.7961 (pt0) cc_final: 0.7698 (pt0) REVERT: B 120 LYS cc_start: 0.8840 (mtmm) cc_final: 0.8552 (mtmm) REVERT: B 132 MET cc_start: 0.8428 (tpp) cc_final: 0.8179 (tpp) REVERT: B 137 TYR cc_start: 0.8261 (p90) cc_final: 0.8003 (p90) REVERT: B 177 LYS cc_start: 0.8721 (mtpp) cc_final: 0.8038 (mtpp) REVERT: B 184 GLU cc_start: 0.8312 (pm20) cc_final: 0.8037 (mp0) REVERT: B 197 LYS cc_start: 0.8818 (OUTLIER) cc_final: 0.8605 (mptt) REVERT: B 218 THR cc_start: 0.8760 (p) cc_final: 0.8343 (p) REVERT: B 224 ARG cc_start: 0.8870 (mmm-85) cc_final: 0.8464 (mmm160) REVERT: B 242 GLU cc_start: 0.8319 (OUTLIER) cc_final: 0.7529 (mp0) REVERT: B 243 ARG cc_start: 0.9107 (tmm-80) cc_final: 0.8377 (ttt180) REVERT: B 246 ARG cc_start: 0.8665 (mtm110) cc_final: 0.8181 (mtm110) REVERT: B 255 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.9035 (p) REVERT: B 268 ARG cc_start: 0.8375 (ptp90) cc_final: 0.8014 (ptp90) REVERT: B 285 ASP cc_start: 0.8609 (m-30) cc_final: 0.8309 (m-30) REVERT: B 292 SER cc_start: 0.9221 (OUTLIER) cc_final: 0.8888 (p) REVERT: B 311 SER cc_start: 0.8622 (t) cc_final: 0.8012 (m) REVERT: B 322 LYS cc_start: 0.9027 (OUTLIER) cc_final: 0.8610 (tmmm) REVERT: B 339 VAL cc_start: 0.8727 (t) cc_final: 0.8327 (m) REVERT: B 342 GLU cc_start: 0.8733 (mp0) cc_final: 0.8270 (mp0) REVERT: B 378 LYS cc_start: 0.8407 (mmmm) cc_final: 0.8125 (mmmm) REVERT: B 394 GLN cc_start: 0.8746 (mm-40) cc_final: 0.8113 (mm-40) REVERT: B 399 PHE cc_start: 0.8211 (t80) cc_final: 0.7991 (t80) REVERT: C 7 MET cc_start: 0.8523 (tmm) cc_final: 0.8229 (tmm) REVERT: C 10 LYS cc_start: 0.8921 (mtmm) cc_final: 0.8691 (mtmm) REVERT: C 36 THR cc_start: 0.9104 (t) cc_final: 0.8786 (p) REVERT: C 50 LYS cc_start: 0.8708 (tttt) cc_final: 0.8147 (tttt) REVERT: C 55 VAL cc_start: 0.8544 (OUTLIER) cc_final: 0.8293 (m) REVERT: C 75 ASP cc_start: 0.8657 (OUTLIER) cc_final: 0.8418 (t0) REVERT: C 77 GLN cc_start: 0.8720 (mm110) cc_final: 0.8363 (mm110) REVERT: C 79 GLN cc_start: 0.8438 (tp40) cc_final: 0.7877 (tp40) REVERT: C 88 MET cc_start: 0.8980 (tpp) cc_final: 0.8752 (mtp) REVERT: C 99 GLU cc_start: 0.8933 (tp30) cc_final: 0.8693 (tp30) REVERT: C 103 MET cc_start: 0.7720 (tpp) cc_final: 0.7420 (tpp) REVERT: C 134 ASN cc_start: 0.7284 (t160) cc_final: 0.6778 (t0) REVERT: C 161 LYS cc_start: 0.8375 (mmtt) cc_final: 0.8093 (mmpt) REVERT: C 169 SER cc_start: 0.9319 (t) cc_final: 0.9036 (p) REVERT: C 181 TYR cc_start: 0.8700 (t80) cc_final: 0.8070 (t80) REVERT: C 197 LYS cc_start: 0.8566 (tppt) cc_final: 0.8129 (tppt) REVERT: C 213 ASP cc_start: 0.7457 (p0) cc_final: 0.6930 (p0) REVERT: C 217 ASN cc_start: 0.8140 (p0) cc_final: 0.7481 (p0) REVERT: C 226 GLN cc_start: 0.8957 (pm20) cc_final: 0.8614 (pm20) REVERT: C 242 GLU cc_start: 0.8366 (mm-30) cc_final: 0.8046 (mm-30) REVERT: C 299 ASP cc_start: 0.7854 (t0) cc_final: 0.7406 (t0) REVERT: C 300 LEU cc_start: 0.9039 (mp) cc_final: 0.8737 (mp) REVERT: C 311 SER cc_start: 0.8728 (m) cc_final: 0.7842 (p) REVERT: C 337 VAL cc_start: 0.8545 (m) cc_final: 0.8167 (p) REVERT: C 344 ASP cc_start: 0.8249 (p0) cc_final: 0.7856 (p0) REVERT: C 366 PHE cc_start: 0.8806 (p90) cc_final: 0.7995 (p90) REVERT: C 370 VAL cc_start: 0.8514 (t) cc_final: 0.8086 (p) REVERT: C 382 LYS cc_start: 0.8961 (tppp) cc_final: 0.8597 (tppp) REVERT: C 388 ILE cc_start: 0.8901 (OUTLIER) cc_final: 0.8600 (mm) REVERT: C 394 GLN cc_start: 0.8656 (OUTLIER) cc_final: 0.8301 (tp-100) REVERT: C 438 PHE cc_start: 0.7983 (OUTLIER) cc_final: 0.7724 (m-80) REVERT: D 9 ASN cc_start: 0.9039 (t0) cc_final: 0.8518 (t0) REVERT: D 15 TYR cc_start: 0.8819 (t80) cc_final: 0.8615 (t80) REVERT: D 16 LYS cc_start: 0.8750 (mmtm) cc_final: 0.8360 (mmtp) REVERT: D 21 ARG cc_start: 0.9105 (mtp-110) cc_final: 0.8224 (mtp-110) REVERT: D 24 TYR cc_start: 0.8899 (m-80) cc_final: 0.8116 (m-80) REVERT: D 30 GLN cc_start: 0.8344 (mm110) cc_final: 0.7917 (mm-40) REVERT: D 32 GLN cc_start: 0.8521 (tp40) cc_final: 0.7694 (tp40) REVERT: D 48 THR cc_start: 0.8683 (OUTLIER) cc_final: 0.8096 (t) REVERT: D 57 SER cc_start: 0.8653 (p) cc_final: 0.8256 (p) REVERT: D 59 VAL cc_start: 0.8757 (p) cc_final: 0.8507 (m) REVERT: D 76 TYR cc_start: 0.8258 (t80) cc_final: 0.7983 (t80) REVERT: D 77 GLN cc_start: 0.8855 (mm110) cc_final: 0.8529 (mm110) REVERT: D 79 GLN cc_start: 0.8175 (tt0) cc_final: 0.7667 (tt0) REVERT: D 104 SER cc_start: 0.8821 (t) cc_final: 0.8236 (p) REVERT: D 116 ILE cc_start: 0.9145 (mm) cc_final: 0.8844 (tp) REVERT: D 120 LYS cc_start: 0.8542 (mtmm) cc_final: 0.8072 (mtmm) REVERT: D 123 LYS cc_start: 0.9033 (ttmm) cc_final: 0.8605 (ttmm) REVERT: D 143 ARG cc_start: 0.8483 (tpp80) cc_final: 0.8009 (tpp80) REVERT: D 156 LYS cc_start: 0.8701 (tttp) cc_final: 0.8380 (tttp) REVERT: D 159 ASP cc_start: 0.7224 (t0) cc_final: 0.6625 (t0) REVERT: D 161 LYS cc_start: 0.8704 (mtmm) cc_final: 0.8348 (mtmm) REVERT: D 184 GLU cc_start: 0.7813 (pm20) cc_final: 0.6541 (pm20) REVERT: D 186 TYR cc_start: 0.8298 (m-80) cc_final: 0.6518 (m-80) REVERT: D 192 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7760 (mm-30) REVERT: D 197 LYS cc_start: 0.8829 (mmtt) cc_final: 0.8580 (mmtt) REVERT: D 223 GLN cc_start: 0.8671 (mp10) cc_final: 0.8083 (mp10) REVERT: D 224 ARG cc_start: 0.9180 (ttm-80) cc_final: 0.8786 (ttm-80) REVERT: D 235 THR cc_start: 0.8233 (t) cc_final: 0.7880 (t) REVERT: D 242 GLU cc_start: 0.8846 (tp30) cc_final: 0.8129 (mp0) REVERT: D 246 ARG cc_start: 0.8456 (mtm180) cc_final: 0.8036 (mtm180) REVERT: D 248 LYS cc_start: 0.8130 (tppp) cc_final: 0.7846 (ttmm) REVERT: D 258 PHE cc_start: 0.8930 (m-80) cc_final: 0.8624 (m-80) REVERT: D 270 GLU cc_start: 0.7753 (tt0) cc_final: 0.7529 (tt0) REVERT: D 277 ILE cc_start: 0.9034 (mm) cc_final: 0.8798 (mm) REVERT: D 280 SER cc_start: 0.7952 (p) cc_final: 0.7589 (p) REVERT: D 299 ASP cc_start: 0.7857 (m-30) cc_final: 0.7599 (m-30) REVERT: D 301 GLU cc_start: 0.7999 (tm-30) cc_final: 0.7682 (tm-30) REVERT: D 303 LYS cc_start: 0.9117 (ttpt) cc_final: 0.8671 (ttpt) REVERT: D 311 SER cc_start: 0.8673 (p) cc_final: 0.8424 (p) REVERT: D 318 THR cc_start: 0.8845 (m) cc_final: 0.8636 (t) REVERT: D 344 ASP cc_start: 0.7547 (p0) cc_final: 0.7261 (p0) REVERT: D 347 LEU cc_start: 0.9398 (mt) cc_final: 0.8986 (mt) REVERT: D 378 LYS cc_start: 0.8158 (mmmm) cc_final: 0.7897 (mmmm) REVERT: D 387 HIS cc_start: 0.7730 (OUTLIER) cc_final: 0.7313 (p-80) REVERT: P 106 MET cc_start: 0.1176 (mmm) cc_final: 0.0877 (mmm) REVERT: P 112 LYS cc_start: 0.7726 (mttp) cc_final: 0.7504 (mttp) REVERT: P 139 VAL cc_start: 0.8214 (m) cc_final: 0.7848 (p) REVERT: P 159 TYR cc_start: 0.8158 (m-10) cc_final: 0.7870 (m-10) REVERT: P 163 TYR cc_start: 0.8040 (p90) cc_final: 0.7784 (p90) REVERT: P 170 MET cc_start: 0.8664 (ptp) cc_final: 0.8204 (ptp) REVERT: P 197 ASN cc_start: 0.7803 (OUTLIER) cc_final: 0.7193 (t0) REVERT: P 199 ARG cc_start: 0.8635 (mmm-85) cc_final: 0.8294 (mmm-85) REVERT: P 214 ARG cc_start: 0.7575 (mtp180) cc_final: 0.7072 (mtm180) REVERT: Q 132 ARG cc_start: 0.8366 (ttp-170) cc_final: 0.8115 (ttm-80) REVERT: Q 134 PHE cc_start: 0.7968 (m-80) cc_final: 0.7507 (m-80) REVERT: Q 155 LYS cc_start: 0.8817 (mttt) cc_final: 0.8583 (mttt) REVERT: Q 163 TYR cc_start: 0.8152 (p90) cc_final: 0.7899 (p90) REVERT: Q 168 GLN cc_start: 0.8173 (OUTLIER) cc_final: 0.7744 (tp-100) REVERT: Q 189 HIS cc_start: 0.8726 (t-90) cc_final: 0.8272 (t-90) REVERT: Q 195 TYR cc_start: 0.7914 (t80) cc_final: 0.7509 (t80) REVERT: Q 222 ARG cc_start: 0.8123 (mtt180) cc_final: 0.7824 (ttt180) REVERT: R 106 MET cc_start: 0.6488 (mmm) cc_final: 0.5772 (mmm) REVERT: R 154 LYS cc_start: 0.8801 (tppt) cc_final: 0.8376 (tppt) REVERT: R 159 TYR cc_start: 0.8407 (m-80) cc_final: 0.8133 (m-80) REVERT: R 176 GLN cc_start: 0.8809 (pp30) cc_final: 0.8460 (pp30) REVERT: R 199 ARG cc_start: 0.8608 (mmt-90) cc_final: 0.8074 (tpp-160) REVERT: R 247 LYS cc_start: 0.9153 (mmmm) cc_final: 0.8481 (mmmm) REVERT: S 112 LYS cc_start: 0.8566 (mtmp) cc_final: 0.8017 (mtmp) REVERT: S 175 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8630 (mm) REVERT: S 214 ARG cc_start: 0.7917 (mtp180) cc_final: 0.7521 (mtp85) REVERT: a 5 HIS cc_start: 0.8623 (m90) cc_final: 0.8282 (m-70) REVERT: a 8 GLN cc_start: 0.9179 (tp40) cc_final: 0.8662 (tp-100) REVERT: a 10 LYS cc_start: 0.9230 (mtmm) cc_final: 0.8956 (mmtt) REVERT: a 13 ARG cc_start: 0.9016 (ttp-170) cc_final: 0.8614 (ttp-110) REVERT: a 35 GLU cc_start: 0.6229 (tm-30) cc_final: 0.5656 (tm-30) REVERT: a 37 ARG cc_start: 0.8377 (mmm-85) cc_final: 0.7988 (mmm-85) REVERT: a 48 GLN cc_start: 0.8297 (tt0) cc_final: 0.7686 (tt0) REVERT: a 53 PHE cc_start: 0.7736 (m-80) cc_final: 0.7424 (m-80) REVERT: a 67 PHE cc_start: 0.7838 (p90) cc_final: 0.7534 (p90) REVERT: a 69 ASN cc_start: 0.8472 (m110) cc_final: 0.7797 (m-40) REVERT: a 98 TYR cc_start: 0.8271 (m-80) cc_final: 0.7652 (m-80) REVERT: a 100 LEU cc_start: 0.8946 (tp) cc_final: 0.8458 (tt) REVERT: a 138 TYR cc_start: 0.8904 (p90) cc_final: 0.8174 (p90) REVERT: a 143 GLU cc_start: 0.8353 (pm20) cc_final: 0.7662 (mm-30) REVERT: a 147 GLU cc_start: 0.7528 (OUTLIER) cc_final: 0.6896 (tm-30) REVERT: a 156 LYS cc_start: 0.9114 (mmtm) cc_final: 0.8902 (mmtm) REVERT: a 166 MET cc_start: 0.8027 (ptp) cc_final: 0.7686 (ptp) REVERT: a 197 TYR cc_start: 0.8988 (p90) cc_final: 0.8689 (p90) REVERT: a 236 ASN cc_start: 0.8912 (p0) cc_final: 0.8519 (p0) REVERT: a 252 LEU cc_start: 0.8106 (mt) cc_final: 0.7120 (mt) REVERT: a 256 PHE cc_start: 0.9079 (m-80) cc_final: 0.8682 (m-80) REVERT: a 260 LYS cc_start: 0.9164 (tppt) cc_final: 0.8870 (tppt) REVERT: a 262 LYS cc_start: 0.8713 (mmmt) cc_final: 0.7972 (mmmm) REVERT: a 270 GLU cc_start: 0.8208 (mm-30) cc_final: 0.7655 (mm-30) REVERT: a 273 VAL cc_start: 0.9147 (t) cc_final: 0.8896 (p) REVERT: a 278 ARG cc_start: 0.8839 (mtm-85) cc_final: 0.8323 (ttm170) REVERT: a 291 LEU cc_start: 0.9091 (tp) cc_final: 0.8861 (tt) REVERT: a 318 VAL cc_start: 0.9356 (t) cc_final: 0.9010 (m) REVERT: a 324 GLU cc_start: 0.7583 (tm-30) cc_final: 0.7215 (tm-30) REVERT: a 325 TYR cc_start: 0.8399 (p90) cc_final: 0.8133 (p90) REVERT: a 333 LYS cc_start: 0.8310 (ptpp) cc_final: 0.8023 (ptpp) REVERT: a 338 GLN cc_start: 0.7899 (mt0) cc_final: 0.6972 (pt0) REVERT: a 342 GLU cc_start: 0.7244 (tp30) cc_final: 0.6986 (tp30) REVERT: a 344 ASN cc_start: 0.8854 (t0) cc_final: 0.8644 (t0) REVERT: b 10 LYS cc_start: 0.9471 (mtmt) cc_final: 0.9064 (ptpp) REVERT: b 35 GLU cc_start: 0.7405 (tm-30) cc_final: 0.7197 (tm-30) REVERT: b 36 VAL cc_start: 0.9511 (OUTLIER) cc_final: 0.9187 (p) REVERT: b 48 GLN cc_start: 0.8668 (tt0) cc_final: 0.8215 (tt0) REVERT: b 52 MET cc_start: 0.7996 (tpp) cc_final: 0.7219 (mmt) REVERT: b 53 PHE cc_start: 0.8929 (m-80) cc_final: 0.8231 (m-80) REVERT: b 65 MET cc_start: 0.7839 (ptm) cc_final: 0.7372 (ptm) REVERT: b 66 SER cc_start: 0.8565 (p) cc_final: 0.8180 (p) REVERT: b 67 PHE cc_start: 0.9014 (p90) cc_final: 0.8569 (p90) REVERT: b 80 ASN cc_start: 0.8404 (t0) cc_final: 0.7958 (t0) REVERT: b 97 TYR cc_start: 0.8477 (m-80) cc_final: 0.7938 (m-80) REVERT: b 102 GLN cc_start: 0.8841 (tt0) cc_final: 0.8387 (tt0) REVERT: b 107 ASP cc_start: 0.8577 (m-30) cc_final: 0.8271 (m-30) REVERT: b 127 LYS cc_start: 0.9079 (tptp) cc_final: 0.8554 (tptp) REVERT: b 129 GLU cc_start: 0.7945 (pt0) cc_final: 0.6740 (pt0) REVERT: b 135 ARG cc_start: 0.8105 (mtp85) cc_final: 0.7641 (mtm180) REVERT: b 136 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6377 (mt-10) REVERT: b 137 LYS cc_start: 0.9055 (mptt) cc_final: 0.8659 (mttp) REVERT: b 138 TYR cc_start: 0.8487 (p90) cc_final: 0.7963 (p90) REVERT: b 143 GLU cc_start: 0.8466 (tt0) cc_final: 0.8168 (tt0) REVERT: b 152 ARG cc_start: 0.8295 (ttm-80) cc_final: 0.8052 (ttm-80) REVERT: b 165 GLU cc_start: 0.7555 (tp30) cc_final: 0.6808 (tp30) REVERT: b 206 GLU cc_start: 0.7789 (mm-30) cc_final: 0.7529 (mm-30) REVERT: b 212 ASP cc_start: 0.8639 (m-30) cc_final: 0.8217 (t0) REVERT: b 221 LYS cc_start: 0.9458 (mmmm) cc_final: 0.9078 (mmmm) REVERT: b 224 ARG cc_start: 0.8662 (mmt-90) cc_final: 0.8291 (mmt90) REVERT: b 235 TYR cc_start: 0.8841 (t80) cc_final: 0.8347 (t80) REVERT: b 262 LYS cc_start: 0.9146 (mmmt) cc_final: 0.8858 (mmmt) REVERT: b 266 THR cc_start: 0.8444 (OUTLIER) cc_final: 0.7956 (t) REVERT: b 274 GLU cc_start: 0.7923 (mm-30) cc_final: 0.7445 (mm-30) REVERT: b 296 SER cc_start: 0.8902 (m) cc_final: 0.8570 (t) REVERT: b 324 GLU cc_start: 0.7771 (tm-30) cc_final: 0.7158 (tm-30) REVERT: b 329 ASN cc_start: 0.8888 (m-40) cc_final: 0.8388 (m-40) REVERT: b 333 LYS cc_start: 0.8526 (mtmm) cc_final: 0.8271 (mtmm) REVERT: b 336 TRP cc_start: 0.9027 (m-90) cc_final: 0.8585 (m-10) REVERT: b 338 GLN cc_start: 0.8701 (mm-40) cc_final: 0.8004 (mm-40) REVERT: b 358 ASN cc_start: 0.8863 (m-40) cc_final: 0.8548 (m-40) REVERT: b 376 MET cc_start: 0.8187 (ppp) cc_final: 0.7782 (ppp) REVERT: b 388 ARG cc_start: 0.8393 (ttp80) cc_final: 0.8140 (ttp80) REVERT: c 10 LYS cc_start: 0.9449 (mmmm) cc_final: 0.9168 (mtmm) REVERT: c 33 ILE cc_start: 0.9180 (mt) cc_final: 0.8822 (mt) REVERT: c 35 GLU cc_start: 0.7859 (tp30) cc_final: 0.7278 (tp30) REVERT: c 52 MET cc_start: 0.8220 (mpp) cc_final: 0.7901 (mpp) REVERT: c 68 MET cc_start: 0.7205 (mmm) cc_final: 0.6817 (mmm) REVERT: c 71 LYS cc_start: 0.8990 (pttm) cc_final: 0.8700 (pttm) REVERT: c 77 LYS cc_start: 0.9075 (pptt) cc_final: 0.8797 (pptt) REVERT: c 97 TYR cc_start: 0.8114 (m-80) cc_final: 0.7575 (m-10) REVERT: c 107 ASP cc_start: 0.8493 (OUTLIER) cc_final: 0.8292 (t0) REVERT: c 127 LYS cc_start: 0.9148 (tttp) cc_final: 0.8720 (tttp) REVERT: c 129 GLU cc_start: 0.7786 (tt0) cc_final: 0.7155 (tt0) REVERT: c 137 LYS cc_start: 0.9111 (mttt) cc_final: 0.8812 (mttp) REVERT: c 147 GLU cc_start: 0.7510 (tp30) cc_final: 0.7228 (tp30) REVERT: c 181 HIS cc_start: 0.7865 (t70) cc_final: 0.7588 (t70) REVERT: c 221 LYS cc_start: 0.9247 (mmmm) cc_final: 0.8899 (mmmm) REVERT: c 232 LYS cc_start: 0.8998 (tppp) cc_final: 0.8682 (tppt) REVERT: c 242 ARG cc_start: 0.8162 (ttp-110) cc_final: 0.7955 (ttp-110) REVERT: c 251 LYS cc_start: 0.8979 (tttp) cc_final: 0.8538 (tptp) REVERT: c 260 LYS cc_start: 0.9213 (tppt) cc_final: 0.8808 (mmmt) REVERT: c 262 LYS cc_start: 0.8816 (mmmt) cc_final: 0.8549 (mmmt) REVERT: c 270 GLU cc_start: 0.8164 (mm-30) cc_final: 0.7873 (mm-30) REVERT: c 274 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7595 (mt-10) REVERT: c 283 HIS cc_start: 0.8486 (m-70) cc_final: 0.7871 (m-70) REVERT: c 284 LEU cc_start: 0.8943 (OUTLIER) cc_final: 0.8624 (mt) REVERT: c 304 THR cc_start: 0.9114 (t) cc_final: 0.8759 (p) REVERT: c 329 ASN cc_start: 0.8921 (m-40) cc_final: 0.8706 (m-40) REVERT: c 338 GLN cc_start: 0.7950 (OUTLIER) cc_final: 0.7671 (mp10) REVERT: c 358 ASN cc_start: 0.9108 (m-40) cc_final: 0.8726 (m-40) REVERT: d 10 LYS cc_start: 0.9319 (mtmt) cc_final: 0.9053 (mtmt) REVERT: d 31 ILE cc_start: 0.9209 (tt) cc_final: 0.8924 (tt) REVERT: d 35 GLU cc_start: 0.7610 (OUTLIER) cc_final: 0.7008 (pp20) REVERT: d 49 THR cc_start: 0.9193 (p) cc_final: 0.8742 (t) REVERT: d 68 MET cc_start: 0.8084 (tpp) cc_final: 0.7730 (tpp) REVERT: d 76 ILE cc_start: 0.8763 (mm) cc_final: 0.8546 (mm) REVERT: d 77 LYS cc_start: 0.8998 (tppt) cc_final: 0.8606 (tppt) REVERT: d 80 ASN cc_start: 0.8014 (t0) cc_final: 0.7339 (t0) REVERT: d 113 PHE cc_start: 0.9037 (p90) cc_final: 0.8759 (p90) REVERT: d 129 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7416 (mm-30) REVERT: d 136 GLU cc_start: 0.7229 (mt-10) cc_final: 0.6649 (mt-10) REVERT: d 137 LYS cc_start: 0.8948 (mmtp) cc_final: 0.8602 (mmtp) REVERT: d 147 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7565 (mm-30) REVERT: d 152 ARG cc_start: 0.8419 (ttm-80) cc_final: 0.8032 (ttm-80) REVERT: d 156 LYS cc_start: 0.9232 (tptt) cc_final: 0.9011 (tptt) REVERT: d 160 GLN cc_start: 0.8532 (mm-40) cc_final: 0.8312 (mm110) REVERT: d 171 LEU cc_start: 0.8370 (mp) cc_final: 0.7923 (tp) REVERT: d 196 LYS cc_start: 0.8943 (ttpp) cc_final: 0.8545 (ttpp) REVERT: d 200 LYS cc_start: 0.8546 (tppt) cc_final: 0.8139 (tppt) REVERT: d 229 ASP cc_start: 0.8657 (t70) cc_final: 0.8420 (t0) REVERT: d 231 LYS cc_start: 0.9289 (ptpp) cc_final: 0.9049 (ptpp) REVERT: d 232 LYS cc_start: 0.9072 (mmmm) cc_final: 0.8569 (mmmm) REVERT: d 252 LEU cc_start: 0.8863 (OUTLIER) cc_final: 0.8633 (pt) REVERT: d 262 LYS cc_start: 0.9014 (mmmt) cc_final: 0.8350 (mmmt) REVERT: d 270 GLU cc_start: 0.8424 (mm-30) cc_final: 0.8130 (mm-30) REVERT: d 274 GLU cc_start: 0.8027 (tm-30) cc_final: 0.7496 (tm-30) REVERT: d 276 LYS cc_start: 0.8976 (mtmm) cc_final: 0.8751 (mtmm) REVERT: d 278 ARG cc_start: 0.8387 (mtm110) cc_final: 0.7995 (mmm-85) REVERT: d 287 ASP cc_start: 0.8460 (p0) cc_final: 0.8103 (p0) REVERT: d 296 SER cc_start: 0.8868 (m) cc_final: 0.8327 (p) REVERT: d 297 LEU cc_start: 0.8599 (mt) cc_final: 0.8330 (mm) REVERT: d 336 TRP cc_start: 0.8930 (m-90) cc_final: 0.8560 (m-90) REVERT: d 338 GLN cc_start: 0.8342 (pt0) cc_final: 0.7796 (pt0) REVERT: d 340 SER cc_start: 0.8385 (t) cc_final: 0.8130 (p) REVERT: d 358 ASN cc_start: 0.8558 (p0) cc_final: 0.8334 (p0) outliers start: 286 outliers final: 188 residues processed: 1646 average time/residue: 0.1998 time to fit residues: 515.8388 Evaluate side-chains 1687 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 219 poor density : 1468 time to evaluate : 1.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 30 GLN Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 70 SER Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 134 ASN Chi-restraints excluded: chain A residue 143 ARG Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 206 SER Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 241 PHE Chi-restraints excluded: chain A residue 243 ARG Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 316 ILE Chi-restraints excluded: chain A residue 366 PHE Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 382 LYS Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 441 HIS Chi-restraints excluded: chain B residue 10 LYS Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 35 ASN Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 63 CYS Chi-restraints excluded: chain B residue 70 SER Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 197 LYS Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 242 GLU Chi-restraints excluded: chain B residue 255 VAL Chi-restraints excluded: chain B residue 264 LEU Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain B residue 292 SER Chi-restraints excluded: chain B residue 294 THR Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 302 CYS Chi-restraints excluded: chain B residue 303 LYS Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain C residue 54 LYS Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 206 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 243 ARG Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 255 VAL Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 304 ILE Chi-restraints excluded: chain C residue 309 TYR Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 358 SER Chi-restraints excluded: chain C residue 369 GLN Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 394 GLN Chi-restraints excluded: chain C residue 414 LEU Chi-restraints excluded: chain C residue 438 PHE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 34 VAL Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 50 LYS Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 71 LYS Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 331 ILE Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 371 CYS Chi-restraints excluded: chain D residue 382 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain D residue 389 VAL Chi-restraints excluded: chain D residue 441 HIS Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 193 VAL Chi-restraints excluded: chain P residue 197 ASN Chi-restraints excluded: chain P residue 227 VAL Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 158 ILE Chi-restraints excluded: chain Q residue 168 GLN Chi-restraints excluded: chain Q residue 170 MET Chi-restraints excluded: chain Q residue 188 TRP Chi-restraints excluded: chain Q residue 200 PHE Chi-restraints excluded: chain Q residue 202 VAL Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 242 VAL Chi-restraints excluded: chain Q residue 249 VAL Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 193 VAL Chi-restraints excluded: chain R residue 220 LYS Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain R residue 246 GLN Chi-restraints excluded: chain S residue 103 ARG Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 105 CYS Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 178 THR Chi-restraints excluded: chain S residue 224 VAL Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain S residue 246 GLN Chi-restraints excluded: chain S residue 250 THR Chi-restraints excluded: chain S residue 251 VAL Chi-restraints excluded: chain a residue 19 CYS Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 47 ILE Chi-restraints excluded: chain a residue 55 LEU Chi-restraints excluded: chain a residue 74 LYS Chi-restraints excluded: chain a residue 111 VAL Chi-restraints excluded: chain a residue 124 VAL Chi-restraints excluded: chain a residue 147 GLU Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 179 SER Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 228 ILE Chi-restraints excluded: chain a residue 246 ASP Chi-restraints excluded: chain a residue 276 LYS Chi-restraints excluded: chain a residue 284 LEU Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 309 GLU Chi-restraints excluded: chain a residue 310 ARG Chi-restraints excluded: chain a residue 315 ASN Chi-restraints excluded: chain a residue 323 LEU Chi-restraints excluded: chain b residue 5 HIS Chi-restraints excluded: chain b residue 36 VAL Chi-restraints excluded: chain b residue 60 VAL Chi-restraints excluded: chain b residue 72 THR Chi-restraints excluded: chain b residue 124 VAL Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 155 HIS Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 187 ILE Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 226 TYR Chi-restraints excluded: chain b residue 234 VAL Chi-restraints excluded: chain b residue 240 LEU Chi-restraints excluded: chain b residue 253 HIS Chi-restraints excluded: chain b residue 257 VAL Chi-restraints excluded: chain b residue 266 THR Chi-restraints excluded: chain b residue 297 LEU Chi-restraints excluded: chain b residue 304 THR Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 362 LEU Chi-restraints excluded: chain b residue 363 THR Chi-restraints excluded: chain b residue 385 LEU Chi-restraints excluded: chain c residue 11 LEU Chi-restraints excluded: chain c residue 16 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 27 CYS Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 44 VAL Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 76 ILE Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 107 ASP Chi-restraints excluded: chain c residue 124 VAL Chi-restraints excluded: chain c residue 143 GLU Chi-restraints excluded: chain c residue 171 LEU Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 281 ILE Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 293 THR Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 324 GLU Chi-restraints excluded: chain c residue 338 GLN Chi-restraints excluded: chain c residue 364 THR Chi-restraints excluded: chain c residue 385 LEU Chi-restraints excluded: chain c residue 398 LYS Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 62 LEU Chi-restraints excluded: chain d residue 108 THR Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 143 GLU Chi-restraints excluded: chain d residue 178 LEU Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 252 LEU Chi-restraints excluded: chain d residue 263 CYS Chi-restraints excluded: chain d residue 293 THR Chi-restraints excluded: chain d residue 315 ASN Chi-restraints excluded: chain d residue 383 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 404 random chunks: chunk 149 optimal weight: 0.2980 chunk 261 optimal weight: 6.9990 chunk 276 optimal weight: 3.9990 chunk 117 optimal weight: 8.9990 chunk 49 optimal weight: 0.4980 chunk 126 optimal weight: 0.0970 chunk 20 optimal weight: 8.9990 chunk 402 optimal weight: 4.9990 chunk 141 optimal weight: 0.9980 chunk 213 optimal weight: 0.0370 chunk 143 optimal weight: 9.9990 overall best weight: 0.3856 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 363 HIS B 73 HIS B 223 GLN ** C 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 253 ASN ** C 395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 219 ASN D 271 ASN ** Q 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 176 GLN ** a 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 346 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 HIS b 120 HIS b 391 ASN b 404 GLN c 168 GLN ** d 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 285 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3584 r_free = 0.3584 target = 0.106776 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.087491 restraints weight = 77877.884| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3300 r_free = 0.3300 target = 0.090806 restraints weight = 35183.974| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3334 r_free = 0.3334 target = 0.093032 restraints weight = 19761.015| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3357 r_free = 0.3357 target = 0.094497 restraints weight = 12477.961| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3373 r_free = 0.3373 target = 0.095467 restraints weight = 8728.369| |-----------------------------------------------------------------------------| r_work (final): 0.3352 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7936 moved from start: 0.4463 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 32754 Z= 0.143 Angle : 0.791 11.977 44704 Z= 0.399 Chirality : 0.050 0.375 5000 Planarity : 0.005 0.080 5720 Dihedral : 7.491 71.089 4824 Min Nonbonded Distance : 2.364 Molprobity Statistics. All-atom Clashscore : 15.00 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.57 % Favored : 94.38 % Rotamer: Outliers : 7.09 % Allowed : 30.50 % Favored : 62.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.36 (0.13), residues: 4054 helix: 0.11 (0.23), residues: 463 sheet: -0.76 (0.15), residues: 1099 loop : -1.17 (0.12), residues: 2492 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG S 199 TYR 0.027 0.002 TYR b 360 PHE 0.041 0.002 PHE Q 185 TRP 0.056 0.002 TRP S 244 HIS 0.013 0.001 HIS a 167 Details of bonding type rmsd/Z covalent geometry : bond 0.00322 / 0.14 (32680) covalent geometry : angle 0.78150 / 0.40 (44542) SS BOND : bond 0.00320 / 0.21 ( 60) SS BOND : angle 1.49153 / 0.99 ( 120) hydrogen bonds : bond 0.03776 / 2.52 ( 1180) hydrogen bonds : angle 6.27287 / 4.33 ( 3048) link_BETA1-4 : bond 0.00904 / 0.47 ( 8) link_BETA1-4 : angle 3.13636 / 1.86 ( 24) link_NAG-ASN : bond 0.00607 / 0.34 ( 6) link_NAG-ASN : angle 3.90484 / 2.06 ( 18) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1784 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 247 poor density : 1537 time to evaluate : 1.160 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.8785 (mmtp) cc_final: 0.8533 (mmtp) REVERT: A 15 TYR cc_start: 0.8547 (t80) cc_final: 0.8011 (t80) REVERT: A 16 LYS cc_start: 0.9162 (mmmt) cc_final: 0.8817 (mmmt) REVERT: A 20 GLU cc_start: 0.7615 (mm-30) cc_final: 0.7249 (mm-30) REVERT: A 37 ARG cc_start: 0.8818 (mtm-85) cc_final: 0.8456 (mtm-85) REVERT: A 54 LYS cc_start: 0.8365 (OUTLIER) cc_final: 0.7307 (ptpp) REVERT: A 75 ASP cc_start: 0.8502 (m-30) cc_final: 0.8002 (m-30) REVERT: A 76 TYR cc_start: 0.8923 (t80) cc_final: 0.8205 (t80) REVERT: A 77 GLN cc_start: 0.8706 (mm-40) cc_final: 0.8235 (mm110) REVERT: A 105 GLU cc_start: 0.7255 (mt-10) cc_final: 0.6865 (mt-10) REVERT: A 113 GLU cc_start: 0.8068 (mp0) cc_final: 0.7804 (mp0) REVERT: A 116 ILE cc_start: 0.9269 (pt) cc_final: 0.8641 (pt) REVERT: A 122 TYR cc_start: 0.8732 (m-80) cc_final: 0.8323 (m-80) REVERT: A 130 GLN cc_start: 0.8780 (pt0) cc_final: 0.8481 (pt0) REVERT: A 132 MET cc_start: 0.8020 (tpp) cc_final: 0.7730 (tpp) REVERT: A 156 LYS cc_start: 0.8803 (mttt) cc_final: 0.8403 (mttt) REVERT: A 161 LYS cc_start: 0.8439 (mtmm) cc_final: 0.8155 (mtmm) REVERT: A 181 TYR cc_start: 0.8620 (t80) cc_final: 0.8053 (t80) REVERT: A 188 TYR cc_start: 0.8937 (t80) cc_final: 0.8634 (t80) REVERT: A 197 LYS cc_start: 0.8708 (mmmm) cc_final: 0.8114 (mmmm) REVERT: A 203 ASP cc_start: 0.7196 (p0) cc_final: 0.6955 (p0) REVERT: A 204 LEU cc_start: 0.8950 (mt) cc_final: 0.8466 (mt) REVERT: A 220 LEU cc_start: 0.9454 (OUTLIER) cc_final: 0.9173 (tt) REVERT: A 221 LYS cc_start: 0.8818 (mttt) cc_final: 0.8563 (mptt) REVERT: A 229 ILE cc_start: 0.8903 (tp) cc_final: 0.8445 (mp) REVERT: A 236 GLN cc_start: 0.8227 (pm20) cc_final: 0.7402 (pm20) REVERT: A 248 LYS cc_start: 0.8234 (ttmm) cc_final: 0.7907 (ttmm) REVERT: A 265 GLU cc_start: 0.8042 (mp0) cc_final: 0.7756 (mp0) REVERT: A 270 GLU cc_start: 0.7705 (mt-10) cc_final: 0.7297 (mt-10) REVERT: A 293 GLU cc_start: 0.8232 (tm-30) cc_final: 0.7703 (tm-30) REVERT: A 299 ASP cc_start: 0.8094 (t0) cc_final: 0.7558 (t0) REVERT: A 332 HIS cc_start: 0.8451 (t70) cc_final: 0.8234 (t-90) REVERT: A 341 LYS cc_start: 0.8946 (ttpt) cc_final: 0.8549 (ttpt) REVERT: A 342 GLU cc_start: 0.8558 (mp0) cc_final: 0.7963 (mp0) REVERT: A 382 LYS cc_start: 0.9062 (OUTLIER) cc_final: 0.8825 (mmmm) REVERT: A 387 HIS cc_start: 0.8517 (m-70) cc_final: 0.7596 (m-70) REVERT: A 394 GLN cc_start: 0.8527 (mm-40) cc_final: 0.8201 (mm-40) REVERT: B 9 ASN cc_start: 0.8952 (t0) cc_final: 0.8614 (t0) REVERT: B 37 ARG cc_start: 0.8630 (mtm-85) cc_final: 0.7627 (mtm-85) REVERT: B 47 ILE cc_start: 0.8920 (mm) cc_final: 0.8684 (mm) REVERT: B 53 THR cc_start: 0.8913 (OUTLIER) cc_final: 0.8533 (m) REVERT: B 75 ASP cc_start: 0.8176 (m-30) cc_final: 0.7838 (m-30) REVERT: B 77 GLN cc_start: 0.8679 (mp10) cc_final: 0.8459 (mp10) REVERT: B 85 TYR cc_start: 0.8871 (t80) cc_final: 0.8520 (t80) REVERT: B 88 MET cc_start: 0.8312 (tpp) cc_final: 0.8103 (tpp) REVERT: B 97 ASP cc_start: 0.8218 (p0) cc_final: 0.7756 (p0) REVERT: B 105 GLU cc_start: 0.7922 (pt0) cc_final: 0.7643 (pt0) REVERT: B 120 LYS cc_start: 0.8843 (mtmm) cc_final: 0.8558 (mtmm) REVERT: B 137 TYR cc_start: 0.8234 (p90) cc_final: 0.7921 (p90) REVERT: B 156 LYS cc_start: 0.9250 (tppt) cc_final: 0.8853 (tppt) REVERT: B 157 ILE cc_start: 0.9179 (mp) cc_final: 0.8516 (tp) REVERT: B 161 LYS cc_start: 0.9181 (tppt) cc_final: 0.8820 (tppt) REVERT: B 164 ILE cc_start: 0.8414 (mp) cc_final: 0.8079 (tp) REVERT: B 184 GLU cc_start: 0.8268 (pm20) cc_final: 0.7990 (mp0) REVERT: B 197 LYS cc_start: 0.8715 (tptt) cc_final: 0.8440 (mptt) REVERT: B 218 THR cc_start: 0.8819 (p) cc_final: 0.8396 (p) REVERT: B 224 ARG cc_start: 0.8804 (mmm-85) cc_final: 0.8418 (mmm160) REVERT: B 242 GLU cc_start: 0.8254 (OUTLIER) cc_final: 0.7369 (mp0) REVERT: B 243 ARG cc_start: 0.9047 (tmm-80) cc_final: 0.8332 (ttt90) REVERT: B 244 TRP cc_start: 0.9154 (t-100) cc_final: 0.8881 (t60) REVERT: B 246 ARG cc_start: 0.8622 (mtm110) cc_final: 0.8139 (mtm110) REVERT: B 255 VAL cc_start: 0.9238 (OUTLIER) cc_final: 0.9038 (p) REVERT: B 270 GLU cc_start: 0.8221 (mt-10) cc_final: 0.7850 (mm-30) REVERT: B 277 ILE cc_start: 0.9159 (OUTLIER) cc_final: 0.8831 (mp) REVERT: B 285 ASP cc_start: 0.8629 (m-30) cc_final: 0.8330 (m-30) REVERT: B 322 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8564 (tmmm) REVERT: B 339 VAL cc_start: 0.8239 (t) cc_final: 0.7952 (m) REVERT: B 342 GLU cc_start: 0.8639 (mp0) cc_final: 0.8141 (mp0) REVERT: B 343 ASN cc_start: 0.8500 (m-40) cc_final: 0.8159 (m-40) REVERT: B 369 GLN cc_start: 0.8345 (tp40) cc_final: 0.8139 (tp40) REVERT: B 378 LYS cc_start: 0.8382 (mmmm) cc_final: 0.8115 (mmmm) REVERT: B 394 GLN cc_start: 0.8654 (mm-40) cc_final: 0.8013 (mm-40) REVERT: B 399 PHE cc_start: 0.8170 (t80) cc_final: 0.7951 (t80) REVERT: B 421 PHE cc_start: 0.8019 (m-80) cc_final: 0.7566 (t80) REVERT: B 438 PHE cc_start: 0.7518 (OUTLIER) cc_final: 0.7000 (m-80) REVERT: C 7 MET cc_start: 0.8512 (tmm) cc_final: 0.8255 (tmm) REVERT: C 10 LYS cc_start: 0.8884 (mtmm) cc_final: 0.8586 (mtmm) REVERT: C 32 GLN cc_start: 0.8162 (tp-100) cc_final: 0.7819 (tp40) REVERT: C 43 ASN cc_start: 0.8897 (p0) cc_final: 0.8393 (p0) REVERT: C 50 LYS cc_start: 0.8733 (tttt) cc_final: 0.8031 (tttt) REVERT: C 55 VAL cc_start: 0.8522 (OUTLIER) cc_final: 0.8301 (m) REVERT: C 75 ASP cc_start: 0.8556 (OUTLIER) cc_final: 0.8330 (t0) REVERT: C 77 GLN cc_start: 0.8726 (mm110) cc_final: 0.8386 (mm110) REVERT: C 79 GLN cc_start: 0.8443 (tp40) cc_final: 0.7767 (tp40) REVERT: C 88 MET cc_start: 0.8937 (tpp) cc_final: 0.8610 (mtp) REVERT: C 99 GLU cc_start: 0.8961 (tp30) cc_final: 0.8713 (tp30) REVERT: C 103 MET cc_start: 0.7726 (tpp) cc_final: 0.7429 (tpp) REVERT: C 134 ASN cc_start: 0.7219 (t160) cc_final: 0.3797 (t0) REVERT: C 143 ARG cc_start: 0.8259 (ttp80) cc_final: 0.8020 (ttp80) REVERT: C 144 SER cc_start: 0.8694 (OUTLIER) cc_final: 0.8154 (t) REVERT: C 161 LYS cc_start: 0.8341 (mmtt) cc_final: 0.7952 (mmpt) REVERT: C 169 SER cc_start: 0.9216 (t) cc_final: 0.8947 (p) REVERT: C 181 TYR cc_start: 0.8658 (t80) cc_final: 0.8000 (t80) REVERT: C 197 LYS cc_start: 0.8544 (tppt) cc_final: 0.8102 (tppt) REVERT: C 204 LEU cc_start: 0.8853 (tp) cc_final: 0.8500 (tp) REVERT: C 213 ASP cc_start: 0.7504 (p0) cc_final: 0.6947 (p0) REVERT: C 217 ASN cc_start: 0.8063 (p0) cc_final: 0.7402 (p0) REVERT: C 242 GLU cc_start: 0.8375 (mm-30) cc_final: 0.7711 (mm-30) REVERT: C 290 ARG cc_start: 0.8766 (mmm-85) cc_final: 0.8494 (mmm-85) REVERT: C 299 ASP cc_start: 0.7844 (t0) cc_final: 0.7383 (t0) REVERT: C 300 LEU cc_start: 0.8996 (mp) cc_final: 0.8667 (mp) REVERT: C 311 SER cc_start: 0.8649 (m) cc_final: 0.8058 (p) REVERT: C 337 VAL cc_start: 0.8472 (m) cc_final: 0.8105 (p) REVERT: C 366 PHE cc_start: 0.8879 (p90) cc_final: 0.8085 (p90) REVERT: C 370 VAL cc_start: 0.8478 (t) cc_final: 0.8033 (p) REVERT: C 382 LYS cc_start: 0.8945 (OUTLIER) cc_final: 0.8590 (tppp) REVERT: C 388 ILE cc_start: 0.8890 (OUTLIER) cc_final: 0.8539 (mm) REVERT: C 394 GLN cc_start: 0.8626 (OUTLIER) cc_final: 0.8284 (tp-100) REVERT: C 439 HIS cc_start: 0.8755 (m170) cc_final: 0.8526 (m-70) REVERT: D 9 ASN cc_start: 0.9032 (t0) cc_final: 0.8497 (t0) REVERT: D 21 ARG cc_start: 0.9069 (mtp-110) cc_final: 0.8212 (mtp-110) REVERT: D 24 TYR cc_start: 0.8879 (m-80) cc_final: 0.8018 (m-80) REVERT: D 32 GLN cc_start: 0.8504 (tp40) cc_final: 0.8015 (mm110) REVERT: D 57 SER cc_start: 0.8672 (p) cc_final: 0.8300 (p) REVERT: D 59 VAL cc_start: 0.8633 (p) cc_final: 0.8343 (m) REVERT: D 76 TYR cc_start: 0.8276 (t80) cc_final: 0.8040 (t80) REVERT: D 77 GLN cc_start: 0.8858 (mm110) cc_final: 0.8535 (mm110) REVERT: D 79 GLN cc_start: 0.8096 (tt0) cc_final: 0.7539 (tt0) REVERT: D 104 SER cc_start: 0.8788 (t) cc_final: 0.8206 (p) REVERT: D 116 ILE cc_start: 0.9108 (mm) cc_final: 0.8828 (tp) REVERT: D 120 LYS cc_start: 0.8496 (mtmm) cc_final: 0.8038 (mtmm) REVERT: D 123 LYS cc_start: 0.9018 (ttmm) cc_final: 0.8610 (ttmm) REVERT: D 156 LYS cc_start: 0.8734 (tttp) cc_final: 0.8466 (tttp) REVERT: D 159 ASP cc_start: 0.7140 (t0) cc_final: 0.6592 (t0) REVERT: D 161 LYS cc_start: 0.8707 (mtmm) cc_final: 0.8342 (mtmm) REVERT: D 184 GLU cc_start: 0.7784 (pm20) cc_final: 0.6632 (pm20) REVERT: D 186 TYR cc_start: 0.8340 (m-80) cc_final: 0.6515 (m-80) REVERT: D 192 GLU cc_start: 0.8095 (mm-30) cc_final: 0.7760 (mm-30) REVERT: D 197 LYS cc_start: 0.8794 (mmtt) cc_final: 0.8502 (mmtt) REVERT: D 223 GLN cc_start: 0.8682 (mp10) cc_final: 0.8074 (mp10) REVERT: D 235 THR cc_start: 0.8261 (t) cc_final: 0.7833 (t) REVERT: D 242 GLU cc_start: 0.8834 (tp30) cc_final: 0.8163 (mp0) REVERT: D 244 TRP cc_start: 0.8875 (t60) cc_final: 0.8620 (t60) REVERT: D 246 ARG cc_start: 0.8430 (mtm180) cc_final: 0.8011 (mtm180) REVERT: D 248 LYS cc_start: 0.8107 (tppp) cc_final: 0.7583 (ttmm) REVERT: D 258 PHE cc_start: 0.8975 (m-80) cc_final: 0.8688 (m-80) REVERT: D 270 GLU cc_start: 0.7684 (tt0) cc_final: 0.7460 (tt0) REVERT: D 277 ILE cc_start: 0.9034 (mm) cc_final: 0.8781 (mm) REVERT: D 288 PHE cc_start: 0.8327 (m-10) cc_final: 0.8081 (m-10) REVERT: D 299 ASP cc_start: 0.7754 (m-30) cc_final: 0.7483 (m-30) REVERT: D 301 GLU cc_start: 0.7958 (tm-30) cc_final: 0.7641 (tm-30) REVERT: D 303 LYS cc_start: 0.9086 (ttpt) cc_final: 0.8763 (ttpt) REVERT: D 311 SER cc_start: 0.8662 (p) cc_final: 0.8410 (p) REVERT: D 344 ASP cc_start: 0.7395 (p0) cc_final: 0.7096 (p0) REVERT: D 347 LEU cc_start: 0.9401 (mt) cc_final: 0.8982 (mt) REVERT: D 361 ASN cc_start: 0.8476 (m-40) cc_final: 0.8260 (m110) REVERT: D 387 HIS cc_start: 0.7661 (OUTLIER) cc_final: 0.7181 (p-80) REVERT: D 429 THR cc_start: 0.9339 (t) cc_final: 0.9089 (p) REVERT: P 106 MET cc_start: 0.1164 (mmm) cc_final: 0.0933 (mmm) REVERT: P 112 LYS cc_start: 0.7760 (mttp) cc_final: 0.7526 (mttp) REVERT: P 118 LEU cc_start: 0.8965 (mm) cc_final: 0.8736 (mt) REVERT: P 159 TYR cc_start: 0.8058 (m-10) cc_final: 0.7838 (m-10) REVERT: P 163 TYR cc_start: 0.7905 (p90) cc_final: 0.7679 (p90) REVERT: P 170 MET cc_start: 0.8643 (ptp) cc_final: 0.8174 (ptp) REVERT: P 197 ASN cc_start: 0.7769 (OUTLIER) cc_final: 0.7156 (t0) REVERT: P 199 ARG cc_start: 0.8592 (mmm-85) cc_final: 0.8247 (mmm-85) REVERT: P 214 ARG cc_start: 0.7557 (mtp180) cc_final: 0.7188 (mtp180) REVERT: Q 134 PHE cc_start: 0.7967 (m-80) cc_final: 0.7576 (m-80) REVERT: Q 155 LYS cc_start: 0.8804 (mttt) cc_final: 0.8588 (mttt) REVERT: Q 163 TYR cc_start: 0.8173 (p90) cc_final: 0.7862 (p90) REVERT: Q 168 GLN cc_start: 0.8115 (OUTLIER) cc_final: 0.7675 (tp-100) REVERT: Q 177 TYR cc_start: 0.7749 (p90) cc_final: 0.7311 (p90) REVERT: Q 189 HIS cc_start: 0.8712 (t-90) cc_final: 0.8386 (t-90) REVERT: Q 222 ARG cc_start: 0.7993 (mtt180) cc_final: 0.7735 (ttt180) REVERT: R 106 MET cc_start: 0.6499 (mmm) cc_final: 0.5790 (mmm) REVERT: R 154 LYS cc_start: 0.8785 (tppt) cc_final: 0.8381 (tppt) REVERT: R 159 TYR cc_start: 0.8375 (m-80) cc_final: 0.8171 (m-80) REVERT: R 171 LYS cc_start: 0.8585 (ptpt) cc_final: 0.8321 (ptpt) REVERT: R 176 GLN cc_start: 0.8712 (pp30) cc_final: 0.8331 (pp30) REVERT: R 199 ARG cc_start: 0.8614 (mmt-90) cc_final: 0.8081 (tpp-160) REVERT: R 247 LYS cc_start: 0.9095 (mmmm) cc_final: 0.8377 (mmmm) REVERT: S 112 LYS cc_start: 0.8556 (mtmp) cc_final: 0.7981 (mtmp) REVERT: S 117 MET cc_start: 0.8812 (tpp) cc_final: 0.8527 (tpp) REVERT: S 175 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8577 (mm) REVERT: S 199 ARG cc_start: 0.8357 (mmm160) cc_final: 0.8119 (mmm160) REVERT: S 214 ARG cc_start: 0.7775 (mtp180) cc_final: 0.7502 (mtp180) REVERT: S 244 TRP cc_start: 0.7597 (m-10) cc_final: 0.7370 (m-10) REVERT: a 5 HIS cc_start: 0.8609 (m90) cc_final: 0.8264 (m-70) REVERT: a 8 GLN cc_start: 0.9188 (tp40) cc_final: 0.8667 (tp-100) REVERT: a 10 LYS cc_start: 0.9218 (mtmm) cc_final: 0.8794 (mmtt) REVERT: a 13 ARG cc_start: 0.8925 (ttp-170) cc_final: 0.8459 (ttp-110) REVERT: a 34 GLU cc_start: 0.7887 (pm20) cc_final: 0.7572 (pm20) REVERT: a 35 GLU cc_start: 0.6250 (OUTLIER) cc_final: 0.5624 (tm-30) REVERT: a 37 ARG cc_start: 0.8408 (mmm-85) cc_final: 0.7994 (mmm-85) REVERT: a 46 ARG cc_start: 0.8877 (tmm-80) cc_final: 0.8284 (tmm-80) REVERT: a 48 GLN cc_start: 0.8276 (tt0) cc_final: 0.7746 (tt0) REVERT: a 53 PHE cc_start: 0.7590 (m-80) cc_final: 0.7382 (m-80) REVERT: a 67 PHE cc_start: 0.7718 (p90) cc_final: 0.7404 (p90) REVERT: a 69 ASN cc_start: 0.8213 (m110) cc_final: 0.7541 (m-40) REVERT: a 81 LEU cc_start: 0.9493 (tp) cc_final: 0.9165 (tt) REVERT: a 98 TYR cc_start: 0.8160 (m-80) cc_final: 0.7656 (m-80) REVERT: a 100 LEU cc_start: 0.8926 (tp) cc_final: 0.8329 (tt) REVERT: a 138 TYR cc_start: 0.8897 (p90) cc_final: 0.8032 (p90) REVERT: a 143 GLU cc_start: 0.8229 (pm20) cc_final: 0.7479 (mm-30) REVERT: a 147 GLU cc_start: 0.7467 (tm-30) cc_final: 0.6858 (tm-30) REVERT: a 156 LYS cc_start: 0.9117 (mmtm) cc_final: 0.8893 (mmtm) REVERT: a 165 GLU cc_start: 0.7638 (pt0) cc_final: 0.6998 (pt0) REVERT: a 166 MET cc_start: 0.7967 (OUTLIER) cc_final: 0.6765 (ptp) REVERT: a 194 GLN cc_start: 0.8205 (tp40) cc_final: 0.7867 (tp40) REVERT: a 236 ASN cc_start: 0.8668 (p0) cc_final: 0.8133 (p0) REVERT: a 249 LYS cc_start: 0.7778 (mmmt) cc_final: 0.5792 (mmtt) REVERT: a 252 LEU cc_start: 0.7891 (mt) cc_final: 0.5921 (mt) REVERT: a 256 PHE cc_start: 0.9017 (m-80) cc_final: 0.8639 (m-80) REVERT: a 260 LYS cc_start: 0.9189 (tppt) cc_final: 0.8822 (tppt) REVERT: a 262 LYS cc_start: 0.8696 (mmmt) cc_final: 0.8027 (mmmm) REVERT: a 270 GLU cc_start: 0.8180 (mm-30) cc_final: 0.7633 (mm-30) REVERT: a 273 VAL cc_start: 0.9100 (t) cc_final: 0.8821 (p) REVERT: a 275 HIS cc_start: 0.8974 (OUTLIER) cc_final: 0.8759 (m170) REVERT: a 278 ARG cc_start: 0.8838 (mtm-85) cc_final: 0.8247 (mtm180) REVERT: a 291 LEU cc_start: 0.9082 (tp) cc_final: 0.8841 (tt) REVERT: a 318 VAL cc_start: 0.9353 (t) cc_final: 0.9080 (m) REVERT: a 324 GLU cc_start: 0.7485 (tm-30) cc_final: 0.7107 (tm-30) REVERT: a 338 GLN cc_start: 0.7963 (mt0) cc_final: 0.7218 (pt0) REVERT: a 339 GLU cc_start: 0.8069 (mp0) cc_final: 0.7856 (mp0) REVERT: a 342 GLU cc_start: 0.7185 (tp30) cc_final: 0.6922 (tp30) REVERT: a 344 ASN cc_start: 0.8898 (t0) cc_final: 0.8669 (t0) REVERT: b 10 LYS cc_start: 0.9438 (mtmt) cc_final: 0.9084 (mtmm) REVERT: b 35 GLU cc_start: 0.7397 (tm-30) cc_final: 0.7047 (tm-30) REVERT: b 48 GLN cc_start: 0.8672 (tt0) cc_final: 0.8263 (tt0) REVERT: b 52 MET cc_start: 0.8022 (tpp) cc_final: 0.7087 (mmt) REVERT: b 53 PHE cc_start: 0.8916 (m-80) cc_final: 0.8264 (m-80) REVERT: b 64 TYR cc_start: 0.7882 (m-10) cc_final: 0.7611 (m-10) REVERT: b 65 MET cc_start: 0.7761 (ptm) cc_final: 0.7275 (ptm) REVERT: b 66 SER cc_start: 0.8530 (p) cc_final: 0.8170 (p) REVERT: b 67 PHE cc_start: 0.8971 (p90) cc_final: 0.8620 (p90) REVERT: b 80 ASN cc_start: 0.8320 (t0) cc_final: 0.7845 (t0) REVERT: b 97 TYR cc_start: 0.8487 (m-80) cc_final: 0.7899 (m-80) REVERT: b 107 ASP cc_start: 0.8522 (m-30) cc_final: 0.8213 (m-30) REVERT: b 127 LYS cc_start: 0.9036 (tptp) cc_final: 0.8637 (tptp) REVERT: b 129 GLU cc_start: 0.7915 (pt0) cc_final: 0.6781 (pt0) REVERT: b 135 ARG cc_start: 0.7979 (mtp85) cc_final: 0.7673 (mtp85) REVERT: b 136 GLU cc_start: 0.7153 (mt-10) cc_final: 0.6653 (mt-10) REVERT: b 138 TYR cc_start: 0.8399 (p90) cc_final: 0.8048 (p90) REVERT: b 143 GLU cc_start: 0.8398 (tt0) cc_final: 0.8093 (tt0) REVERT: b 200 LYS cc_start: 0.8768 (tptp) cc_final: 0.8475 (tptp) REVERT: b 212 ASP cc_start: 0.8606 (m-30) cc_final: 0.8160 (t0) REVERT: b 221 LYS cc_start: 0.9442 (mmmm) cc_final: 0.9054 (mmmm) REVERT: b 224 ARG cc_start: 0.8624 (mmt-90) cc_final: 0.8107 (mmt-90) REVERT: b 251 LYS cc_start: 0.8378 (tppt) cc_final: 0.8174 (tppt) REVERT: b 262 LYS cc_start: 0.9087 (mmmt) cc_final: 0.8853 (mmmt) REVERT: b 266 THR cc_start: 0.8412 (OUTLIER) cc_final: 0.8062 (t) REVERT: b 274 GLU cc_start: 0.7893 (mm-30) cc_final: 0.7407 (mm-30) REVERT: b 296 SER cc_start: 0.8871 (m) cc_final: 0.8544 (t) REVERT: b 324 GLU cc_start: 0.7749 (tm-30) cc_final: 0.7105 (tm-30) REVERT: b 333 LYS cc_start: 0.8554 (mtmm) cc_final: 0.8269 (mtmm) REVERT: b 336 TRP cc_start: 0.9013 (m-90) cc_final: 0.8570 (m-10) REVERT: b 358 ASN cc_start: 0.8833 (m-40) cc_final: 0.8538 (m-40) REVERT: b 376 MET cc_start: 0.8148 (ppp) cc_final: 0.7713 (ppp) REVERT: b 384 TRP cc_start: 0.8428 (t60) cc_final: 0.8102 (t60) REVERT: b 388 ARG cc_start: 0.8325 (ttp80) cc_final: 0.7722 (ttp80) REVERT: c 33 ILE cc_start: 0.9133 (mt) cc_final: 0.8794 (mt) REVERT: c 35 GLU cc_start: 0.7836 (tp30) cc_final: 0.7320 (tp30) REVERT: c 52 MET cc_start: 0.8225 (mpp) cc_final: 0.8002 (mpp) REVERT: c 68 MET cc_start: 0.7129 (mmm) cc_final: 0.6777 (mmm) REVERT: c 71 LYS cc_start: 0.8900 (pttm) cc_final: 0.8571 (ptpt) REVERT: c 97 TYR cc_start: 0.8106 (m-80) cc_final: 0.7584 (m-10) REVERT: c 107 ASP cc_start: 0.8499 (OUTLIER) cc_final: 0.8260 (t0) REVERT: c 127 LYS cc_start: 0.9151 (tttp) cc_final: 0.8725 (tttp) REVERT: c 128 VAL cc_start: 0.9311 (t) cc_final: 0.9089 (p) REVERT: c 136 GLU cc_start: 0.7549 (mt-10) cc_final: 0.7314 (mt-10) REVERT: c 137 LYS cc_start: 0.9115 (mttt) cc_final: 0.8795 (mmtp) REVERT: c 147 GLU cc_start: 0.7427 (tp30) cc_final: 0.7145 (tp30) REVERT: c 174 ASP cc_start: 0.8176 (t0) cc_final: 0.7763 (t0) REVERT: c 181 HIS cc_start: 0.7865 (t70) cc_final: 0.7586 (t70) REVERT: c 194 GLN cc_start: 0.8698 (tp-100) cc_final: 0.8158 (tp-100) REVERT: c 221 LYS cc_start: 0.9223 (mmmm) cc_final: 0.8895 (mmmm) REVERT: c 232 LYS cc_start: 0.8929 (tppp) cc_final: 0.8686 (tppt) REVERT: c 242 ARG cc_start: 0.8187 (ttp-110) cc_final: 0.7950 (ttp-110) REVERT: c 260 LYS cc_start: 0.9206 (tppt) cc_final: 0.8958 (mmmt) REVERT: c 262 LYS cc_start: 0.8766 (mmmt) cc_final: 0.8516 (mmmt) REVERT: c 270 GLU cc_start: 0.8183 (mm-30) cc_final: 0.7832 (mm-30) REVERT: c 274 GLU cc_start: 0.8022 (mt-10) cc_final: 0.7587 (mt-10) REVERT: c 283 HIS cc_start: 0.8497 (m-70) cc_final: 0.7890 (m-70) REVERT: c 284 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8550 (mt) REVERT: c 304 THR cc_start: 0.9109 (t) cc_final: 0.8790 (p) REVERT: c 324 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7685 (tp30) REVERT: c 329 ASN cc_start: 0.8906 (m-40) cc_final: 0.8598 (m-40) REVERT: d 10 LYS cc_start: 0.9265 (mtmt) cc_final: 0.8973 (mtmt) REVERT: d 31 ILE cc_start: 0.9151 (tt) cc_final: 0.8843 (tt) REVERT: d 35 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.7096 (pp20) REVERT: d 49 THR cc_start: 0.9135 (p) cc_final: 0.8688 (t) REVERT: d 52 MET cc_start: 0.7765 (mmt) cc_final: 0.7343 (mmp) REVERT: d 68 MET cc_start: 0.8076 (tpp) cc_final: 0.7744 (tpp) REVERT: d 80 ASN cc_start: 0.7851 (t0) cc_final: 0.7082 (t0) REVERT: d 113 PHE cc_start: 0.9013 (p90) cc_final: 0.8793 (p90) REVERT: d 129 GLU cc_start: 0.7981 (mm-30) cc_final: 0.7737 (mm-30) REVERT: d 136 GLU cc_start: 0.7150 (mt-10) cc_final: 0.6567 (mt-10) REVERT: d 147 GLU cc_start: 0.8021 (mm-30) cc_final: 0.7558 (mm-30) REVERT: d 152 ARG cc_start: 0.8386 (ttm-80) cc_final: 0.7720 (ttm-80) REVERT: d 156 LYS cc_start: 0.9234 (tptt) cc_final: 0.9024 (tptt) REVERT: d 160 GLN cc_start: 0.8551 (mm-40) cc_final: 0.8294 (mm110) REVERT: d 164 VAL cc_start: 0.8834 (OUTLIER) cc_final: 0.8608 (p) REVERT: d 166 MET cc_start: 0.8251 (pmm) cc_final: 0.7998 (pmm) REVERT: d 168 GLN cc_start: 0.8382 (pm20) cc_final: 0.7898 (pm20) REVERT: d 196 LYS cc_start: 0.8996 (ttpp) cc_final: 0.8554 (ttpp) REVERT: d 200 LYS cc_start: 0.8511 (OUTLIER) cc_final: 0.8246 (tppt) REVERT: d 232 LYS cc_start: 0.8948 (mmmm) cc_final: 0.8470 (mmmm) REVERT: d 262 LYS cc_start: 0.8993 (mmmt) cc_final: 0.8253 (mmmt) REVERT: d 270 GLU cc_start: 0.8440 (mm-30) cc_final: 0.8146 (mm-30) REVERT: d 274 GLU cc_start: 0.8012 (tm-30) cc_final: 0.7564 (tm-30) REVERT: d 276 LYS cc_start: 0.8982 (mtmm) cc_final: 0.8758 (mtmm) REVERT: d 278 ARG cc_start: 0.8400 (mtm110) cc_final: 0.8031 (mmm-85) REVERT: d 287 ASP cc_start: 0.8492 (p0) cc_final: 0.8194 (p0) REVERT: d 297 LEU cc_start: 0.8568 (mt) cc_final: 0.8287 (mm) REVERT: d 336 TRP cc_start: 0.8911 (m-90) cc_final: 0.8533 (m-90) REVERT: d 338 GLN cc_start: 0.8327 (pt0) cc_final: 0.7714 (pt0) REVERT: d 340 SER cc_start: 0.8337 (t) cc_final: 0.8073 (p) REVERT: d 348 TRP cc_start: 0.8523 (m100) cc_final: 0.8284 (m100) REVERT: d 358 ASN cc_start: 0.8588 (p0) cc_final: 0.8372 (p0) outliers start: 247 outliers final: 167 residues processed: 1633 average time/residue: 0.1991 time to fit residues: 509.1076 Evaluate side-chains 1674 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 196 poor density : 1478 time to evaluate : 1.151 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 70 SER Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 241 PHE Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 382 LYS Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 441 HIS Chi-restraints excluded: chain B residue 10 LYS Chi-restraints excluded: chain B residue 35 ASN Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 63 CYS Chi-restraints excluded: chain B residue 70 SER Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 112 GLU Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 242 GLU Chi-restraints excluded: chain B residue 255 VAL Chi-restraints excluded: chain B residue 264 LEU Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 279 ILE Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 302 CYS Chi-restraints excluded: chain B residue 303 LYS Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 414 LEU Chi-restraints excluded: chain B residue 438 PHE Chi-restraints excluded: chain C residue 54 LYS Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 144 SER Chi-restraints excluded: chain C residue 206 SER Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 243 ARG Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 255 VAL Chi-restraints excluded: chain C residue 289 THR Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 358 SER Chi-restraints excluded: chain C residue 369 GLN Chi-restraints excluded: chain C residue 382 LYS Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 394 GLN Chi-restraints excluded: chain C residue 414 LEU Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 50 LYS Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 71 LYS Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 331 ILE Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 382 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain P residue 193 VAL Chi-restraints excluded: chain P residue 197 ASN Chi-restraints excluded: chain P residue 227 VAL Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 158 ILE Chi-restraints excluded: chain Q residue 168 GLN Chi-restraints excluded: chain Q residue 170 MET Chi-restraints excluded: chain Q residue 200 PHE Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 249 VAL Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 220 LYS Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain R residue 246 GLN Chi-restraints excluded: chain S residue 103 ARG Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 105 CYS Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 176 GLN Chi-restraints excluded: chain S residue 222 ARG Chi-restraints excluded: chain S residue 224 VAL Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain S residue 246 GLN Chi-restraints excluded: chain S residue 250 THR Chi-restraints excluded: chain S residue 251 VAL Chi-restraints excluded: chain a residue 19 CYS Chi-restraints excluded: chain a residue 35 GLU Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 47 ILE Chi-restraints excluded: chain a residue 55 LEU Chi-restraints excluded: chain a residue 74 LYS Chi-restraints excluded: chain a residue 111 VAL Chi-restraints excluded: chain a residue 124 VAL Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 166 MET Chi-restraints excluded: chain a residue 179 SER Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 228 ILE Chi-restraints excluded: chain a residue 246 ASP Chi-restraints excluded: chain a residue 275 HIS Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 309 GLU Chi-restraints excluded: chain a residue 310 ARG Chi-restraints excluded: chain a residue 315 ASN Chi-restraints excluded: chain b residue 60 VAL Chi-restraints excluded: chain b residue 99 ILE Chi-restraints excluded: chain b residue 119 ARG Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 187 ILE Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 226 TYR Chi-restraints excluded: chain b residue 234 VAL Chi-restraints excluded: chain b residue 240 LEU Chi-restraints excluded: chain b residue 246 ASP Chi-restraints excluded: chain b residue 253 HIS Chi-restraints excluded: chain b residue 254 VAL Chi-restraints excluded: chain b residue 266 THR Chi-restraints excluded: chain b residue 297 LEU Chi-restraints excluded: chain b residue 304 THR Chi-restraints excluded: chain b residue 309 GLU Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 360 TYR Chi-restraints excluded: chain b residue 362 LEU Chi-restraints excluded: chain b residue 363 THR Chi-restraints excluded: chain b residue 385 LEU Chi-restraints excluded: chain c residue 11 LEU Chi-restraints excluded: chain c residue 16 ILE Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 27 CYS Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 44 VAL Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 76 ILE Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 107 ASP Chi-restraints excluded: chain c residue 124 VAL Chi-restraints excluded: chain c residue 143 GLU Chi-restraints excluded: chain c residue 171 LEU Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 281 ILE Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 285 HIS Chi-restraints excluded: chain c residue 299 SER Chi-restraints excluded: chain c residue 310 ARG Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 324 GLU Chi-restraints excluded: chain c residue 338 GLN Chi-restraints excluded: chain c residue 364 THR Chi-restraints excluded: chain c residue 385 LEU Chi-restraints excluded: chain c residue 398 LYS Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 62 LEU Chi-restraints excluded: chain d residue 108 THR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 178 LEU Chi-restraints excluded: chain d residue 200 LYS Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 263 CYS Chi-restraints excluded: chain d residue 293 THR Chi-restraints excluded: chain d residue 310 ARG Chi-restraints excluded: chain d residue 315 ASN Chi-restraints excluded: chain d residue 383 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 404 random chunks: chunk 27 optimal weight: 10.0000 chunk 395 optimal weight: 9.9990 chunk 143 optimal weight: 1.9990 chunk 141 optimal weight: 0.0570 chunk 285 optimal weight: 5.9990 chunk 173 optimal weight: 5.9990 chunk 384 optimal weight: 7.9990 chunk 187 optimal weight: 10.0000 chunk 262 optimal weight: 10.0000 chunk 210 optimal weight: 20.0000 chunk 121 optimal weight: 7.9990 overall best weight: 4.4106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 134 ASN ** A 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 223 GLN ** B 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 130 GLN ** C 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 219 ASN D 236 GLN ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 194 GLN R 138 HIS ** S 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 120 HIS ** b 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.099960 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3127 r_free = 0.3127 target = 0.080646 restraints weight = 79555.955| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3180 r_free = 0.3180 target = 0.083911 restraints weight = 35718.864| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3215 r_free = 0.3215 target = 0.086056 restraints weight = 19896.643| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3239 r_free = 0.3239 target = 0.087481 restraints weight = 12652.196| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 41)----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.088441 restraints weight = 8882.345| |-----------------------------------------------------------------------------| r_work (final): 0.3244 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8043 moved from start: 0.4829 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.076 32754 Z= 0.276 Angle : 0.819 11.992 44704 Z= 0.424 Chirality : 0.051 0.390 5000 Planarity : 0.006 0.111 5720 Dihedral : 7.416 68.657 4819 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 19.71 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.09 % Favored : 93.86 % Rotamer: Outliers : 8.16 % Allowed : 30.59 % Favored : 61.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.39 (0.13), residues: 4054 helix: 0.29 (0.23), residues: 469 sheet: -0.84 (0.15), residues: 1134 loop : -1.20 (0.12), residues: 2451 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG A 143 TYR 0.050 0.002 TYR c 197 PHE 0.045 0.002 PHE Q 185 TRP 0.062 0.003 TRP B 89 HIS 0.013 0.002 HIS a 167 Details of bonding type rmsd/Z covalent geometry : bond 0.00573 / 0.28 (32680) covalent geometry : angle 0.80778 / 0.42 (44542) SS BOND : bond 0.00546 / 0.37 ( 60) SS BOND : angle 1.92915 / 1.30 ( 120) hydrogen bonds : bond 0.04074 / 2.70 ( 1180) hydrogen bonds : angle 6.26972 / 4.30 ( 3048) link_BETA1-4 : bond 0.00988 / 0.50 ( 8) link_BETA1-4 : angle 3.04941 / 1.84 ( 24) link_NAG-ASN : bond 0.00244 / 0.13 ( 6) link_NAG-ASN : angle 3.91606 / 2.05 ( 18) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1803 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 284 poor density : 1519 time to evaluate : 1.059 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.8745 (mmtp) cc_final: 0.8424 (mmtp) REVERT: A 15 TYR cc_start: 0.8600 (t80) cc_final: 0.8034 (t80) REVERT: A 20 GLU cc_start: 0.7581 (mm-30) cc_final: 0.7246 (mm-30) REVERT: A 37 ARG cc_start: 0.8906 (mtm-85) cc_final: 0.8388 (mtm-85) REVERT: A 52 LYS cc_start: 0.8137 (ptmm) cc_final: 0.7758 (ptmm) REVERT: A 54 LYS cc_start: 0.8252 (OUTLIER) cc_final: 0.7174 (ptpp) REVERT: A 75 ASP cc_start: 0.8501 (m-30) cc_final: 0.8014 (m-30) REVERT: A 77 GLN cc_start: 0.8863 (mm-40) cc_final: 0.8446 (mm110) REVERT: A 79 GLN cc_start: 0.8185 (tm-30) cc_final: 0.7953 (tm-30) REVERT: A 105 GLU cc_start: 0.7420 (mt-10) cc_final: 0.7132 (mt-10) REVERT: A 113 GLU cc_start: 0.8042 (mp0) cc_final: 0.7781 (mp0) REVERT: A 130 GLN cc_start: 0.8832 (pt0) cc_final: 0.8474 (pt0) REVERT: A 132 MET cc_start: 0.7980 (tpp) cc_final: 0.7561 (mmm) REVERT: A 143 ARG cc_start: 0.7389 (ttp80) cc_final: 0.7046 (ptt90) REVERT: A 188 TYR cc_start: 0.9038 (t80) cc_final: 0.8741 (t80) REVERT: A 197 LYS cc_start: 0.8792 (mmmm) cc_final: 0.8221 (mmmm) REVERT: A 203 ASP cc_start: 0.7368 (p0) cc_final: 0.7103 (p0) REVERT: A 204 LEU cc_start: 0.8953 (mt) cc_final: 0.8606 (mt) REVERT: A 229 ILE cc_start: 0.8933 (tp) cc_final: 0.8620 (mp) REVERT: A 265 GLU cc_start: 0.8062 (mp0) cc_final: 0.7788 (mp0) REVERT: A 270 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7288 (mt-10) REVERT: A 293 GLU cc_start: 0.8211 (tm-30) cc_final: 0.7765 (tm-30) REVERT: A 299 ASP cc_start: 0.8177 (t0) cc_final: 0.7627 (t0) REVERT: A 342 GLU cc_start: 0.8623 (mp0) cc_final: 0.8175 (mp0) REVERT: A 382 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8865 (mmmm) REVERT: A 387 HIS cc_start: 0.8654 (m-70) cc_final: 0.7725 (m-70) REVERT: A 394 GLN cc_start: 0.8861 (mm-40) cc_final: 0.8455 (mm-40) REVERT: B 9 ASN cc_start: 0.9079 (t0) cc_final: 0.8558 (t0) REVERT: B 16 LYS cc_start: 0.8710 (OUTLIER) cc_final: 0.8393 (mmmm) REVERT: B 28 HIS cc_start: 0.7389 (t70) cc_final: 0.6024 (t-170) REVERT: B 30 GLN cc_start: 0.7662 (mm-40) cc_final: 0.6497 (mm-40) REVERT: B 46 TYR cc_start: 0.9218 (p90) cc_final: 0.9011 (p90) REVERT: B 47 ILE cc_start: 0.9045 (mm) cc_final: 0.8844 (mm) REVERT: B 53 THR cc_start: 0.8934 (OUTLIER) cc_final: 0.8482 (m) REVERT: B 75 ASP cc_start: 0.8339 (m-30) cc_final: 0.8083 (m-30) REVERT: B 77 GLN cc_start: 0.8799 (OUTLIER) cc_final: 0.8532 (mp10) REVERT: B 85 TYR cc_start: 0.8955 (t80) cc_final: 0.8571 (t80) REVERT: B 97 ASP cc_start: 0.8348 (p0) cc_final: 0.7928 (p0) REVERT: B 105 GLU cc_start: 0.7996 (pt0) cc_final: 0.7684 (pt0) REVERT: B 120 LYS cc_start: 0.8901 (mtmm) cc_final: 0.8513 (mtmm) REVERT: B 132 MET cc_start: 0.8569 (tpp) cc_final: 0.8294 (tpp) REVERT: B 137 TYR cc_start: 0.8424 (p90) cc_final: 0.8208 (p90) REVERT: B 157 ILE cc_start: 0.9244 (mp) cc_final: 0.8710 (tp) REVERT: B 161 LYS cc_start: 0.9218 (tppt) cc_final: 0.8984 (tppt) REVERT: B 164 ILE cc_start: 0.8800 (mp) cc_final: 0.8387 (tp) REVERT: B 184 GLU cc_start: 0.8314 (pm20) cc_final: 0.8044 (mp0) REVERT: B 197 LYS cc_start: 0.8878 (OUTLIER) cc_final: 0.8608 (mptt) REVERT: B 218 THR cc_start: 0.8908 (p) cc_final: 0.8508 (p) REVERT: B 224 ARG cc_start: 0.9016 (mmm-85) cc_final: 0.8624 (mmm160) REVERT: B 242 GLU cc_start: 0.8369 (OUTLIER) cc_final: 0.7498 (mp0) REVERT: B 243 ARG cc_start: 0.9175 (OUTLIER) cc_final: 0.8356 (ttt90) REVERT: B 246 ARG cc_start: 0.8652 (mtm110) cc_final: 0.8212 (mtm110) REVERT: B 270 GLU cc_start: 0.8275 (mt-10) cc_final: 0.7855 (mm-30) REVERT: B 285 ASP cc_start: 0.8730 (m-30) cc_final: 0.8403 (m-30) REVERT: B 292 SER cc_start: 0.9186 (OUTLIER) cc_final: 0.8827 (p) REVERT: B 322 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8669 (tmmm) REVERT: B 328 ASN cc_start: 0.8980 (t0) cc_final: 0.8560 (t0) REVERT: B 339 VAL cc_start: 0.8538 (t) cc_final: 0.8127 (m) REVERT: B 341 LYS cc_start: 0.9104 (ttmm) cc_final: 0.8731 (mttm) REVERT: B 342 GLU cc_start: 0.8715 (mp0) cc_final: 0.8451 (mp0) REVERT: B 343 ASN cc_start: 0.8567 (m-40) cc_final: 0.7901 (m-40) REVERT: B 344 ASP cc_start: 0.7621 (t0) cc_final: 0.7271 (t0) REVERT: B 357 PHE cc_start: 0.9131 (p90) cc_final: 0.8472 (p90) REVERT: B 378 LYS cc_start: 0.8419 (mmmm) cc_final: 0.8174 (mmmm) REVERT: B 394 GLN cc_start: 0.8882 (mm-40) cc_final: 0.8183 (mm-40) REVERT: B 399 PHE cc_start: 0.8221 (t80) cc_final: 0.8007 (t80) REVERT: B 421 PHE cc_start: 0.8019 (m-80) cc_final: 0.7747 (t80) REVERT: B 438 PHE cc_start: 0.7654 (OUTLIER) cc_final: 0.7093 (m-80) REVERT: C 7 MET cc_start: 0.8521 (tmm) cc_final: 0.8221 (tmm) REVERT: C 10 LYS cc_start: 0.9029 (mtmm) cc_final: 0.8734 (mtmm) REVERT: C 16 LYS cc_start: 0.9060 (mmtp) cc_final: 0.8750 (mmtp) REVERT: C 36 THR cc_start: 0.9154 (t) cc_final: 0.8874 (p) REVERT: C 43 ASN cc_start: 0.8938 (p0) cc_final: 0.8444 (p0) REVERT: C 50 LYS cc_start: 0.8723 (tttt) cc_final: 0.8047 (tttt) REVERT: C 55 VAL cc_start: 0.8683 (OUTLIER) cc_final: 0.8437 (m) REVERT: C 75 ASP cc_start: 0.8568 (OUTLIER) cc_final: 0.8316 (t0) REVERT: C 77 GLN cc_start: 0.8752 (mm110) cc_final: 0.8363 (mm110) REVERT: C 79 GLN cc_start: 0.8567 (tp40) cc_final: 0.8060 (tp40) REVERT: C 99 GLU cc_start: 0.8979 (tp30) cc_final: 0.8754 (tp30) REVERT: C 103 MET cc_start: 0.7827 (tpp) cc_final: 0.7524 (tpp) REVERT: C 105 GLU cc_start: 0.8067 (pt0) cc_final: 0.7697 (pt0) REVERT: C 132 MET cc_start: 0.8298 (tpp) cc_final: 0.7730 (tpp) REVERT: C 133 VAL cc_start: 0.9344 (t) cc_final: 0.9054 (p) REVERT: C 142 TRP cc_start: 0.7442 (m100) cc_final: 0.7021 (m100) REVERT: C 143 ARG cc_start: 0.8241 (ttp80) cc_final: 0.7922 (ttp80) REVERT: C 169 SER cc_start: 0.9301 (t) cc_final: 0.9026 (p) REVERT: C 197 LYS cc_start: 0.8628 (tppt) cc_final: 0.8224 (tppt) REVERT: C 204 LEU cc_start: 0.8968 (tp) cc_final: 0.8613 (tp) REVERT: C 213 ASP cc_start: 0.7493 (p0) cc_final: 0.6939 (p0) REVERT: C 217 ASN cc_start: 0.8155 (p0) cc_final: 0.7464 (p0) REVERT: C 242 GLU cc_start: 0.8530 (mm-30) cc_final: 0.7902 (mm-30) REVERT: C 290 ARG cc_start: 0.8780 (mmm-85) cc_final: 0.8403 (mmm-85) REVERT: C 299 ASP cc_start: 0.7893 (t0) cc_final: 0.7492 (t0) REVERT: C 300 LEU cc_start: 0.9101 (mp) cc_final: 0.8814 (mp) REVERT: C 311 SER cc_start: 0.8805 (m) cc_final: 0.8459 (p) REVERT: C 366 PHE cc_start: 0.8868 (p90) cc_final: 0.8030 (p90) REVERT: C 370 VAL cc_start: 0.8600 (t) cc_final: 0.8173 (p) REVERT: C 382 LYS cc_start: 0.8988 (OUTLIER) cc_final: 0.8644 (tppp) REVERT: C 388 ILE cc_start: 0.8881 (OUTLIER) cc_final: 0.8642 (mm) REVERT: C 394 GLN cc_start: 0.8651 (OUTLIER) cc_final: 0.8319 (tp-100) REVERT: C 438 PHE cc_start: 0.8463 (OUTLIER) cc_final: 0.8029 (m-10) REVERT: D 9 ASN cc_start: 0.9058 (t0) cc_final: 0.8541 (t0) REVERT: D 21 ARG cc_start: 0.9034 (mtp-110) cc_final: 0.8315 (mtp-110) REVERT: D 30 GLN cc_start: 0.8531 (mm110) cc_final: 0.8214 (mm110) REVERT: D 32 GLN cc_start: 0.8563 (tp40) cc_final: 0.7630 (tp40) REVERT: D 57 SER cc_start: 0.8724 (p) cc_final: 0.8067 (t) REVERT: D 76 TYR cc_start: 0.8259 (t80) cc_final: 0.7942 (t80) REVERT: D 77 GLN cc_start: 0.8871 (mm110) cc_final: 0.8532 (mm110) REVERT: D 79 GLN cc_start: 0.8181 (tt0) cc_final: 0.7927 (tt0) REVERT: D 112 GLU cc_start: 0.8570 (mp0) cc_final: 0.8234 (mp0) REVERT: D 116 ILE cc_start: 0.9234 (mm) cc_final: 0.8953 (tp) REVERT: D 120 LYS cc_start: 0.8582 (mtmm) cc_final: 0.8047 (mtmm) REVERT: D 123 LYS cc_start: 0.9058 (ttmm) cc_final: 0.8656 (ttmm) REVERT: D 156 LYS cc_start: 0.8717 (tttp) cc_final: 0.8393 (tttp) REVERT: D 159 ASP cc_start: 0.7331 (t0) cc_final: 0.6709 (t0) REVERT: D 161 LYS cc_start: 0.8757 (mtmm) cc_final: 0.8386 (mtmm) REVERT: D 189 ASP cc_start: 0.8412 (t0) cc_final: 0.8160 (t0) REVERT: D 192 GLU cc_start: 0.8259 (mm-30) cc_final: 0.7828 (mm-30) REVERT: D 197 LYS cc_start: 0.8840 (mmtt) cc_final: 0.8526 (mmtt) REVERT: D 223 GLN cc_start: 0.8737 (mp10) cc_final: 0.8144 (mp10) REVERT: D 235 THR cc_start: 0.8344 (t) cc_final: 0.7968 (t) REVERT: D 246 ARG cc_start: 0.8504 (mtm180) cc_final: 0.8146 (mtm180) REVERT: D 270 GLU cc_start: 0.7847 (tt0) cc_final: 0.7638 (tt0) REVERT: D 277 ILE cc_start: 0.9088 (mm) cc_final: 0.8817 (mm) REVERT: D 299 ASP cc_start: 0.7997 (m-30) cc_final: 0.7695 (m-30) REVERT: D 301 GLU cc_start: 0.8018 (tm-30) cc_final: 0.7685 (tm-30) REVERT: D 303 LYS cc_start: 0.9048 (ttpt) cc_final: 0.8782 (ttpt) REVERT: D 347 LEU cc_start: 0.9431 (mt) cc_final: 0.9144 (mt) REVERT: D 378 LYS cc_start: 0.8214 (mmmm) cc_final: 0.7951 (mmmm) REVERT: D 387 HIS cc_start: 0.7710 (OUTLIER) cc_final: 0.7241 (p-80) REVERT: D 394 GLN cc_start: 0.8687 (mm-40) cc_final: 0.8363 (mm-40) REVERT: D 408 TRP cc_start: 0.8610 (m100) cc_final: 0.8311 (m100) REVERT: D 429 THR cc_start: 0.9299 (t) cc_final: 0.9069 (p) REVERT: P 112 LYS cc_start: 0.7769 (mttp) cc_final: 0.7516 (mttp) REVERT: P 159 TYR cc_start: 0.8275 (m-10) cc_final: 0.8007 (m-10) REVERT: P 170 MET cc_start: 0.8621 (ptp) cc_final: 0.8099 (ptp) REVERT: P 188 TRP cc_start: 0.8372 (t60) cc_final: 0.8137 (t60) REVERT: P 197 ASN cc_start: 0.7938 (OUTLIER) cc_final: 0.7362 (t0) REVERT: P 199 ARG cc_start: 0.8677 (mmm-85) cc_final: 0.8274 (mmm-85) REVERT: P 214 ARG cc_start: 0.7607 (mtp180) cc_final: 0.7206 (mtm-85) REVERT: P 228 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8462 (mt) REVERT: Q 132 ARG cc_start: 0.8572 (mtm-85) cc_final: 0.7754 (ptm160) REVERT: Q 134 PHE cc_start: 0.8173 (m-80) cc_final: 0.7364 (m-80) REVERT: Q 163 TYR cc_start: 0.8201 (p90) cc_final: 0.7965 (p90) REVERT: Q 168 GLN cc_start: 0.8328 (OUTLIER) cc_final: 0.7857 (tp-100) REVERT: Q 177 TYR cc_start: 0.7797 (p90) cc_final: 0.7572 (p90) REVERT: Q 189 HIS cc_start: 0.8712 (t-90) cc_final: 0.8511 (t-90) REVERT: Q 195 TYR cc_start: 0.8061 (t80) cc_final: 0.7715 (t80) REVERT: R 106 MET cc_start: 0.6572 (mmm) cc_final: 0.5872 (mmm) REVERT: R 154 LYS cc_start: 0.8804 (tppt) cc_final: 0.8467 (tppt) REVERT: R 159 TYR cc_start: 0.8541 (m-80) cc_final: 0.8151 (m-80) REVERT: R 171 LYS cc_start: 0.8682 (ptpt) cc_final: 0.8370 (ptpt) REVERT: R 176 GLN cc_start: 0.8848 (pp30) cc_final: 0.8534 (pp30) REVERT: R 199 ARG cc_start: 0.8703 (mmt-90) cc_final: 0.8179 (tpp-160) REVERT: R 244 TRP cc_start: 0.9014 (m-10) cc_final: 0.8759 (m-10) REVERT: R 247 LYS cc_start: 0.9232 (mmmm) cc_final: 0.8666 (mmmm) REVERT: S 111 ASP cc_start: 0.8576 (OUTLIER) cc_final: 0.8125 (p0) REVERT: S 195 TYR cc_start: 0.8159 (t80) cc_final: 0.7628 (t80) REVERT: S 199 ARG cc_start: 0.8402 (mmm160) cc_final: 0.8149 (mmm160) REVERT: a 5 HIS cc_start: 0.8671 (m90) cc_final: 0.8331 (m-70) REVERT: a 8 GLN cc_start: 0.9252 (tp40) cc_final: 0.8661 (tp-100) REVERT: a 10 LYS cc_start: 0.9162 (mtmm) cc_final: 0.8958 (mmtt) REVERT: a 13 ARG cc_start: 0.9042 (ttp-170) cc_final: 0.8702 (ttp-110) REVERT: a 35 GLU cc_start: 0.6353 (OUTLIER) cc_final: 0.5612 (tm-30) REVERT: a 37 ARG cc_start: 0.8285 (mmm-85) cc_final: 0.7874 (mmm-85) REVERT: a 48 GLN cc_start: 0.8305 (tt0) cc_final: 0.7564 (tt0) REVERT: a 53 PHE cc_start: 0.7835 (m-80) cc_final: 0.7515 (m-80) REVERT: a 67 PHE cc_start: 0.7850 (p90) cc_final: 0.7101 (p90) REVERT: a 68 MET cc_start: 0.7764 (mmm) cc_final: 0.7367 (mmm) REVERT: a 69 ASN cc_start: 0.8336 (m110) cc_final: 0.7418 (m-40) REVERT: a 98 TYR cc_start: 0.8148 (m-80) cc_final: 0.7617 (m-80) REVERT: a 100 LEU cc_start: 0.8908 (tp) cc_final: 0.8482 (tt) REVERT: a 138 TYR cc_start: 0.8991 (p90) cc_final: 0.8144 (p90) REVERT: a 143 GLU cc_start: 0.8418 (pm20) cc_final: 0.7793 (mm-30) REVERT: a 147 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.7203 (tm-30) REVERT: a 148 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8814 (pp) REVERT: a 156 LYS cc_start: 0.9089 (mmtm) cc_final: 0.8844 (mmtm) REVERT: a 165 GLU cc_start: 0.7708 (pt0) cc_final: 0.7153 (pt0) REVERT: a 166 MET cc_start: 0.8038 (OUTLIER) cc_final: 0.6946 (ptp) REVERT: a 197 TYR cc_start: 0.9178 (p90) cc_final: 0.8515 (p90) REVERT: a 214 THR cc_start: 0.8655 (OUTLIER) cc_final: 0.8173 (t) REVERT: a 232 LYS cc_start: 0.8610 (OUTLIER) cc_final: 0.8160 (mttm) REVERT: a 236 ASN cc_start: 0.8761 (p0) cc_final: 0.8372 (p0) REVERT: a 239 ARG cc_start: 0.8894 (mtp85) cc_final: 0.8616 (mtt180) REVERT: a 249 LYS cc_start: 0.7867 (mmmt) cc_final: 0.5933 (mmtt) REVERT: a 252 LEU cc_start: 0.8097 (mt) cc_final: 0.6365 (mt) REVERT: a 256 PHE cc_start: 0.9205 (m-80) cc_final: 0.8843 (m-80) REVERT: a 260 LYS cc_start: 0.9129 (tppt) cc_final: 0.8783 (tppt) REVERT: a 262 LYS cc_start: 0.8701 (mmmt) cc_final: 0.8013 (mmmm) REVERT: a 270 GLU cc_start: 0.8264 (mm-30) cc_final: 0.7703 (mm-30) REVERT: a 273 VAL cc_start: 0.9174 (t) cc_final: 0.8963 (p) REVERT: a 275 HIS cc_start: 0.9003 (OUTLIER) cc_final: 0.8655 (m-70) REVERT: a 318 VAL cc_start: 0.9367 (t) cc_final: 0.9016 (m) REVERT: a 324 GLU cc_start: 0.7640 (tm-30) cc_final: 0.7370 (tm-30) REVERT: a 338 GLN cc_start: 0.8016 (mt0) cc_final: 0.7172 (pt0) REVERT: a 339 GLU cc_start: 0.8084 (mp0) cc_final: 0.7863 (mp0) REVERT: a 342 GLU cc_start: 0.7333 (tp30) cc_final: 0.7087 (tp30) REVERT: a 344 ASN cc_start: 0.8984 (t0) cc_final: 0.8678 (t0) REVERT: b 10 LYS cc_start: 0.9488 (mtmt) cc_final: 0.9153 (mtmm) REVERT: b 35 GLU cc_start: 0.7409 (tm-30) cc_final: 0.6994 (tm-30) REVERT: b 48 GLN cc_start: 0.8731 (tt0) cc_final: 0.8283 (tt0) REVERT: b 64 TYR cc_start: 0.8109 (m-10) cc_final: 0.7737 (m-10) REVERT: b 65 MET cc_start: 0.7845 (ptm) cc_final: 0.7344 (ptm) REVERT: b 66 SER cc_start: 0.8595 (p) cc_final: 0.8316 (p) REVERT: b 67 PHE cc_start: 0.9130 (p90) cc_final: 0.8761 (p90) REVERT: b 73 GLN cc_start: 0.8237 (mm110) cc_final: 0.7852 (tp-100) REVERT: b 80 ASN cc_start: 0.8418 (t0) cc_final: 0.7931 (t0) REVERT: b 107 ASP cc_start: 0.8591 (m-30) cc_final: 0.8344 (m-30) REVERT: b 127 LYS cc_start: 0.9086 (tptp) cc_final: 0.8642 (tptp) REVERT: b 129 GLU cc_start: 0.7980 (pt0) cc_final: 0.6814 (pt0) REVERT: b 136 GLU cc_start: 0.7261 (mt-10) cc_final: 0.6311 (mt-10) REVERT: b 137 LYS cc_start: 0.9216 (mttp) cc_final: 0.8802 (mttp) REVERT: b 138 TYR cc_start: 0.8551 (p90) cc_final: 0.8214 (p90) REVERT: b 143 GLU cc_start: 0.8512 (tt0) cc_final: 0.8240 (tt0) REVERT: b 165 GLU cc_start: 0.7656 (tp30) cc_final: 0.6883 (tp30) REVERT: b 221 LYS cc_start: 0.9474 (mmmm) cc_final: 0.9099 (mmmm) REVERT: b 224 ARG cc_start: 0.8756 (mmt-90) cc_final: 0.8286 (mmt90) REVERT: b 235 TYR cc_start: 0.8990 (t80) cc_final: 0.8629 (t80) REVERT: b 266 THR cc_start: 0.8390 (OUTLIER) cc_final: 0.7743 (t) REVERT: b 273 VAL cc_start: 0.9288 (OUTLIER) cc_final: 0.8586 (p) REVERT: b 274 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7478 (mm-30) REVERT: b 296 SER cc_start: 0.8879 (m) cc_final: 0.8622 (t) REVERT: b 306 GLN cc_start: 0.8509 (pt0) cc_final: 0.8235 (pt0) REVERT: b 324 GLU cc_start: 0.7772 (tm-30) cc_final: 0.7016 (tm-30) REVERT: b 329 ASN cc_start: 0.8962 (m-40) cc_final: 0.8355 (m-40) REVERT: b 333 LYS cc_start: 0.8415 (mtmm) cc_final: 0.8196 (mtmm) REVERT: b 336 TRP cc_start: 0.9110 (m-90) cc_final: 0.8593 (m-10) REVERT: b 358 ASN cc_start: 0.8899 (m-40) cc_final: 0.8579 (m-40) REVERT: b 376 MET cc_start: 0.8126 (ppp) cc_final: 0.7718 (ppp) REVERT: b 382 SER cc_start: 0.8945 (p) cc_final: 0.8716 (m) REVERT: b 384 TRP cc_start: 0.8440 (t60) cc_final: 0.7938 (t60) REVERT: b 385 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.8924 (mt) REVERT: b 388 ARG cc_start: 0.8372 (ttp80) cc_final: 0.7744 (ttp80) REVERT: c 10 LYS cc_start: 0.9443 (mmmm) cc_final: 0.8997 (mmmm) REVERT: c 33 ILE cc_start: 0.9193 (mt) cc_final: 0.8882 (mt) REVERT: c 35 GLU cc_start: 0.7843 (tp30) cc_final: 0.7342 (tp30) REVERT: c 52 MET cc_start: 0.8121 (mpp) cc_final: 0.7808 (mpp) REVERT: c 68 MET cc_start: 0.7352 (mmm) cc_final: 0.6954 (mmm) REVERT: c 69 ASN cc_start: 0.8945 (t0) cc_final: 0.8626 (t0) REVERT: c 71 LYS cc_start: 0.9072 (pttm) cc_final: 0.8837 (pttm) REVERT: c 97 TYR cc_start: 0.8220 (m-80) cc_final: 0.7959 (m-10) REVERT: c 127 LYS cc_start: 0.9147 (tttp) cc_final: 0.8741 (tttp) REVERT: c 129 GLU cc_start: 0.8029 (tt0) cc_final: 0.7267 (tt0) REVERT: c 136 GLU cc_start: 0.7451 (mt-10) cc_final: 0.7169 (mt-10) REVERT: c 137 LYS cc_start: 0.9158 (mttt) cc_final: 0.8868 (mttp) REVERT: c 147 GLU cc_start: 0.7289 (tp30) cc_final: 0.6832 (tp30) REVERT: c 194 GLN cc_start: 0.8793 (tp-100) cc_final: 0.8246 (tp-100) REVERT: c 221 LYS cc_start: 0.9254 (mmmm) cc_final: 0.8920 (mmmm) REVERT: c 232 LYS cc_start: 0.9057 (tppp) cc_final: 0.8834 (tppt) REVERT: c 262 LYS cc_start: 0.8837 (mmmt) cc_final: 0.8633 (mmmt) REVERT: c 270 GLU cc_start: 0.8244 (mm-30) cc_final: 0.7931 (mm-30) REVERT: c 274 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7617 (mt-10) REVERT: c 304 THR cc_start: 0.9154 (t) cc_final: 0.8759 (p) REVERT: c 329 ASN cc_start: 0.8926 (m-40) cc_final: 0.8606 (m-40) REVERT: c 344 ASN cc_start: 0.8894 (t0) cc_final: 0.8550 (t0) REVERT: c 357 TYR cc_start: 0.9096 (t80) cc_final: 0.8668 (t80) REVERT: c 388 ARG cc_start: 0.9066 (ttp80) cc_final: 0.8784 (ttp80) REVERT: d 10 LYS cc_start: 0.9322 (mtmt) cc_final: 0.9010 (mtmt) REVERT: d 31 ILE cc_start: 0.9251 (tt) cc_final: 0.8911 (tt) REVERT: d 35 GLU cc_start: 0.7663 (OUTLIER) cc_final: 0.7041 (pp20) REVERT: d 39 ASP cc_start: 0.8171 (m-30) cc_final: 0.7943 (m-30) REVERT: d 41 HIS cc_start: 0.8120 (OUTLIER) cc_final: 0.7865 (m90) REVERT: d 49 THR cc_start: 0.9245 (p) cc_final: 0.8833 (t) REVERT: d 77 LYS cc_start: 0.9023 (tppt) cc_final: 0.8508 (tppt) REVERT: d 80 ASN cc_start: 0.8021 (t0) cc_final: 0.7327 (t0) REVERT: d 129 GLU cc_start: 0.8003 (mm-30) cc_final: 0.7731 (mm-30) REVERT: d 136 GLU cc_start: 0.7226 (mt-10) cc_final: 0.6635 (mt-10) REVERT: d 147 GLU cc_start: 0.8050 (mm-30) cc_final: 0.7589 (mm-30) REVERT: d 160 GLN cc_start: 0.8573 (mm-40) cc_final: 0.8211 (mm110) REVERT: d 164 VAL cc_start: 0.8863 (OUTLIER) cc_final: 0.8624 (p) REVERT: d 171 LEU cc_start: 0.8366 (mp) cc_final: 0.7861 (tp) REVERT: d 194 GLN cc_start: 0.8761 (pp30) cc_final: 0.8268 (pp30) REVERT: d 221 LYS cc_start: 0.9341 (mmtm) cc_final: 0.9057 (mmtm) REVERT: d 231 LYS cc_start: 0.9133 (ptpp) cc_final: 0.8922 (ptpp) REVERT: d 232 LYS cc_start: 0.9094 (mmmm) cc_final: 0.8639 (mmmm) REVERT: d 252 LEU cc_start: 0.8655 (pt) cc_final: 0.8376 (pt) REVERT: d 262 LYS cc_start: 0.9098 (mmmt) cc_final: 0.8480 (mmmt) REVERT: d 270 GLU cc_start: 0.8489 (mm-30) cc_final: 0.8184 (mm-30) REVERT: d 274 GLU cc_start: 0.8002 (tm-30) cc_final: 0.7512 (tm-30) REVERT: d 276 LYS cc_start: 0.8978 (mtmm) cc_final: 0.8762 (mtmm) REVERT: d 278 ARG cc_start: 0.8484 (mtm110) cc_final: 0.8088 (ttm170) REVERT: d 287 ASP cc_start: 0.8487 (p0) cc_final: 0.8149 (p0) REVERT: d 297 LEU cc_start: 0.8635 (mt) cc_final: 0.8368 (mm) REVERT: d 302 ASN cc_start: 0.8545 (t0) cc_final: 0.8208 (t0) REVERT: d 336 TRP cc_start: 0.9013 (m-90) cc_final: 0.8537 (m-90) REVERT: d 339 GLU cc_start: 0.7908 (mm-30) cc_final: 0.6879 (mm-30) REVERT: d 340 SER cc_start: 0.8422 (t) cc_final: 0.8186 (p) REVERT: d 348 TRP cc_start: 0.8581 (m100) cc_final: 0.8327 (m100) outliers start: 284 outliers final: 201 residues processed: 1643 average time/residue: 0.2000 time to fit residues: 514.9131 Evaluate side-chains 1712 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 236 poor density : 1476 time to evaluate : 1.188 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 241 PHE Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 347 LEU Chi-restraints excluded: chain A residue 366 PHE Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 382 LYS Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 396 THR Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 441 HIS Chi-restraints excluded: chain B residue 7 MET Chi-restraints excluded: chain B residue 10 LYS Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 35 ASN Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 63 CYS Chi-restraints excluded: chain B residue 70 SER Chi-restraints excluded: chain B residue 77 GLN Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 112 GLU Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 197 LYS Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 242 GLU Chi-restraints excluded: chain B residue 243 ARG Chi-restraints excluded: chain B residue 264 LEU Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 279 ILE Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain B residue 292 SER Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 302 CYS Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 346 THR Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain B residue 438 PHE Chi-restraints excluded: chain C residue 54 LYS Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 144 SER Chi-restraints excluded: chain C residue 175 ASP Chi-restraints excluded: chain C residue 206 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 236 GLN Chi-restraints excluded: chain C residue 243 ARG Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 255 VAL Chi-restraints excluded: chain C residue 280 SER Chi-restraints excluded: chain C residue 289 THR Chi-restraints excluded: chain C residue 298 SER Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 318 THR Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 358 SER Chi-restraints excluded: chain C residue 369 GLN Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 382 LYS Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 394 GLN Chi-restraints excluded: chain C residue 414 LEU Chi-restraints excluded: chain C residue 438 PHE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 34 VAL Chi-restraints excluded: chain D residue 50 LYS Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 71 LYS Chi-restraints excluded: chain D residue 82 THR Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 101 THR Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 268 ARG Chi-restraints excluded: chain D residue 331 ILE Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 371 CYS Chi-restraints excluded: chain D residue 382 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain P residue 197 ASN Chi-restraints excluded: chain P residue 227 VAL Chi-restraints excluded: chain P residue 228 LEU Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 251 VAL Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 123 ASN Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 158 ILE Chi-restraints excluded: chain Q residue 168 GLN Chi-restraints excluded: chain Q residue 170 MET Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain Q residue 188 TRP Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 249 VAL Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 216 ILE Chi-restraints excluded: chain R residue 220 LYS Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 103 ARG Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 105 CYS Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 135 LYS Chi-restraints excluded: chain S residue 166 VAL Chi-restraints excluded: chain S residue 178 THR Chi-restraints excluded: chain S residue 224 VAL Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain S residue 250 THR Chi-restraints excluded: chain S residue 251 VAL Chi-restraints excluded: chain a residue 19 CYS Chi-restraints excluded: chain a residue 35 GLU Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 47 ILE Chi-restraints excluded: chain a residue 55 LEU Chi-restraints excluded: chain a residue 74 LYS Chi-restraints excluded: chain a residue 111 VAL Chi-restraints excluded: chain a residue 121 THR Chi-restraints excluded: chain a residue 124 VAL Chi-restraints excluded: chain a residue 147 GLU Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 166 MET Chi-restraints excluded: chain a residue 179 SER Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 228 ILE Chi-restraints excluded: chain a residue 232 LYS Chi-restraints excluded: chain a residue 246 ASP Chi-restraints excluded: chain a residue 275 HIS Chi-restraints excluded: chain a residue 284 LEU Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 310 ARG Chi-restraints excluded: chain a residue 315 ASN Chi-restraints excluded: chain a residue 323 LEU Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain b residue 60 VAL Chi-restraints excluded: chain b residue 99 ILE Chi-restraints excluded: chain b residue 119 ARG Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 177 LEU Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 187 ILE Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 226 TYR Chi-restraints excluded: chain b residue 234 VAL Chi-restraints excluded: chain b residue 240 LEU Chi-restraints excluded: chain b residue 246 ASP Chi-restraints excluded: chain b residue 253 HIS Chi-restraints excluded: chain b residue 266 THR Chi-restraints excluded: chain b residue 273 VAL Chi-restraints excluded: chain b residue 297 LEU Chi-restraints excluded: chain b residue 304 THR Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 348 TRP Chi-restraints excluded: chain b residue 360 TYR Chi-restraints excluded: chain b residue 362 LEU Chi-restraints excluded: chain b residue 363 THR Chi-restraints excluded: chain b residue 385 LEU Chi-restraints excluded: chain c residue 11 LEU Chi-restraints excluded: chain c residue 16 ILE Chi-restraints excluded: chain c residue 27 CYS Chi-restraints excluded: chain c residue 44 VAL Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 76 ILE Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 143 GLU Chi-restraints excluded: chain c residue 171 LEU Chi-restraints excluded: chain c residue 196 LYS Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 247 THR Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 281 ILE Chi-restraints excluded: chain c residue 291 LEU Chi-restraints excluded: chain c residue 293 THR Chi-restraints excluded: chain c residue 299 SER Chi-restraints excluded: chain c residue 309 GLU Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 324 GLU Chi-restraints excluded: chain c residue 360 TYR Chi-restraints excluded: chain c residue 385 LEU Chi-restraints excluded: chain c residue 398 LYS Chi-restraints excluded: chain d residue 9 TYR Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 41 HIS Chi-restraints excluded: chain d residue 62 LEU Chi-restraints excluded: chain d residue 108 THR Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 143 GLU Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 178 LEU Chi-restraints excluded: chain d residue 200 LYS Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 219 ASP Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 234 VAL Chi-restraints excluded: chain d residue 256 PHE Chi-restraints excluded: chain d residue 263 CYS Chi-restraints excluded: chain d residue 281 ILE Chi-restraints excluded: chain d residue 315 ASN Chi-restraints excluded: chain d residue 383 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 404 random chunks: chunk 271 optimal weight: 8.9990 chunk 92 optimal weight: 9.9990 chunk 40 optimal weight: 8.9990 chunk 265 optimal weight: 3.9990 chunk 294 optimal weight: 1.9990 chunk 128 optimal weight: 5.9990 chunk 59 optimal weight: 9.9990 chunk 312 optimal weight: 6.9990 chunk 53 optimal weight: 6.9990 chunk 296 optimal weight: 2.9990 chunk 306 optimal weight: 5.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 183 HIS A 236 GLN ** A 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 35 ASN B 205 GLN ** C 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 219 ASN D 236 GLN ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 48 GLN ** a 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 194 GLN ** a 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 277 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 346 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 120 HIS b 302 ASN ** b 338 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 404 GLN c 8 GLN ** c 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 285 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.100049 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3137 r_free = 0.3137 target = 0.081099 restraints weight = 79612.595| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3188 r_free = 0.3188 target = 0.084286 restraints weight = 35905.910| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3222 r_free = 0.3222 target = 0.086424 restraints weight = 20126.465| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3246 r_free = 0.3246 target = 0.087841 restraints weight = 12779.401| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3262 r_free = 0.3262 target = 0.088786 restraints weight = 8940.802| |-----------------------------------------------------------------------------| r_work (final): 0.3232 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8045 moved from start: 0.5126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 32754 Z= 0.260 Angle : 0.842 13.985 44704 Z= 0.432 Chirality : 0.051 0.352 5000 Planarity : 0.006 0.085 5720 Dihedral : 7.343 70.171 4813 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 20.19 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.39 % Favored : 93.56 % Rotamer: Outliers : 7.70 % Allowed : 32.05 % Favored : 60.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.43 (0.13), residues: 4054 helix: 0.22 (0.23), residues: 470 sheet: -0.85 (0.15), residues: 1142 loop : -1.24 (0.12), residues: 2442 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG Q 199 TYR 0.043 0.002 TYR Q 195 PHE 0.037 0.002 PHE B 95 TRP 0.094 0.003 TRP B 89 HIS 0.014 0.002 HIS a 167 Details of bonding type rmsd/Z covalent geometry : bond 0.00544 / 0.26 (32680) covalent geometry : angle 0.83133 / 0.43 (44542) SS BOND : bond 0.00507 / 0.34 ( 60) SS BOND : angle 2.01155 / 1.35 ( 120) hydrogen bonds : bond 0.04094 / 2.73 ( 1180) hydrogen bonds : angle 6.28845 / 4.33 ( 3048) link_BETA1-4 : bond 0.00924 / 0.46 ( 8) link_BETA1-4 : angle 2.95413 / 1.77 ( 24) link_NAG-ASN : bond 0.00244 / 0.13 ( 6) link_NAG-ASN : angle 3.63306 / 1.88 ( 18) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1772 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 268 poor density : 1504 time to evaluate : 1.237 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.8725 (mmtp) cc_final: 0.8415 (mmtp) REVERT: A 15 TYR cc_start: 0.8644 (t80) cc_final: 0.8052 (t80) REVERT: A 20 GLU cc_start: 0.7592 (mm-30) cc_final: 0.7270 (mm-30) REVERT: A 37 ARG cc_start: 0.8887 (mtm-85) cc_final: 0.8174 (mtm-85) REVERT: A 54 LYS cc_start: 0.8189 (OUTLIER) cc_final: 0.7218 (ptpp) REVERT: A 75 ASP cc_start: 0.8430 (m-30) cc_final: 0.7900 (m-30) REVERT: A 77 GLN cc_start: 0.8828 (mm-40) cc_final: 0.8446 (mm110) REVERT: A 79 GLN cc_start: 0.8246 (tm-30) cc_final: 0.7934 (tm-30) REVERT: A 102 GLN cc_start: 0.9023 (tm-30) cc_final: 0.8791 (tm-30) REVERT: A 105 GLU cc_start: 0.7462 (mt-10) cc_final: 0.7116 (mt-10) REVERT: A 120 LYS cc_start: 0.8731 (mttp) cc_final: 0.8483 (mttp) REVERT: A 132 MET cc_start: 0.7969 (tpp) cc_final: 0.7560 (mmm) REVERT: A 146 ASP cc_start: 0.8379 (m-30) cc_final: 0.7995 (m-30) REVERT: A 188 TYR cc_start: 0.9050 (t80) cc_final: 0.8760 (t80) REVERT: A 197 LYS cc_start: 0.8787 (mmmm) cc_final: 0.8338 (mmmm) REVERT: A 204 LEU cc_start: 0.8940 (mt) cc_final: 0.8531 (mt) REVERT: A 217 ASN cc_start: 0.8751 (t0) cc_final: 0.7724 (t0) REVERT: A 219 ASN cc_start: 0.8971 (t0) cc_final: 0.8715 (t0) REVERT: A 221 LYS cc_start: 0.8902 (OUTLIER) cc_final: 0.8583 (mptt) REVERT: A 236 GLN cc_start: 0.7649 (pt0) cc_final: 0.7228 (pt0) REVERT: A 265 GLU cc_start: 0.8060 (mp0) cc_final: 0.7826 (mp0) REVERT: A 268 ARG cc_start: 0.8115 (ptt90) cc_final: 0.7352 (ptt90) REVERT: A 270 GLU cc_start: 0.7484 (mt-10) cc_final: 0.6225 (mt-10) REVERT: A 293 GLU cc_start: 0.8157 (tm-30) cc_final: 0.7662 (tm-30) REVERT: A 299 ASP cc_start: 0.8164 (t0) cc_final: 0.7680 (t0) REVERT: A 339 VAL cc_start: 0.9114 (m) cc_final: 0.8818 (p) REVERT: A 342 GLU cc_start: 0.8586 (mp0) cc_final: 0.8095 (mp0) REVERT: A 382 LYS cc_start: 0.9115 (OUTLIER) cc_final: 0.8872 (mmmm) REVERT: A 387 HIS cc_start: 0.8655 (m-70) cc_final: 0.7744 (m-70) REVERT: A 394 GLN cc_start: 0.8961 (mm-40) cc_final: 0.8573 (mm-40) REVERT: A 434 LEU cc_start: 0.7549 (OUTLIER) cc_final: 0.7180 (tm) REVERT: B 9 ASN cc_start: 0.9009 (t0) cc_final: 0.8492 (t0) REVERT: B 16 LYS cc_start: 0.8674 (OUTLIER) cc_final: 0.8360 (mmmm) REVERT: B 28 HIS cc_start: 0.7461 (t70) cc_final: 0.5971 (t-170) REVERT: B 30 GLN cc_start: 0.7671 (mm-40) cc_final: 0.6315 (mm-40) REVERT: B 75 ASP cc_start: 0.8380 (m-30) cc_final: 0.8096 (m-30) REVERT: B 77 GLN cc_start: 0.8739 (OUTLIER) cc_final: 0.8467 (mp10) REVERT: B 85 TYR cc_start: 0.8939 (t80) cc_final: 0.8720 (t80) REVERT: B 97 ASP cc_start: 0.8420 (p0) cc_final: 0.8004 (p0) REVERT: B 105 GLU cc_start: 0.8007 (pt0) cc_final: 0.7683 (pt0) REVERT: B 120 LYS cc_start: 0.8909 (mtmm) cc_final: 0.8616 (mtmm) REVERT: B 130 GLN cc_start: 0.8076 (pp30) cc_final: 0.7320 (pp30) REVERT: B 157 ILE cc_start: 0.9229 (mp) cc_final: 0.8632 (tp) REVERT: B 161 LYS cc_start: 0.9282 (tppt) cc_final: 0.8972 (tppt) REVERT: B 164 ILE cc_start: 0.8835 (mt) cc_final: 0.8401 (tp) REVERT: B 177 LYS cc_start: 0.8753 (mtpp) cc_final: 0.8061 (mtpp) REVERT: B 184 GLU cc_start: 0.8348 (pm20) cc_final: 0.8034 (mp0) REVERT: B 197 LYS cc_start: 0.8893 (OUTLIER) cc_final: 0.8584 (mptt) REVERT: B 218 THR cc_start: 0.8979 (p) cc_final: 0.8590 (p) REVERT: B 224 ARG cc_start: 0.9030 (mmm-85) cc_final: 0.8585 (mmm160) REVERT: B 242 GLU cc_start: 0.8318 (OUTLIER) cc_final: 0.7445 (mp0) REVERT: B 243 ARG cc_start: 0.9170 (tmm-80) cc_final: 0.8343 (ttt90) REVERT: B 246 ARG cc_start: 0.8644 (mtm110) cc_final: 0.8249 (mtm110) REVERT: B 268 ARG cc_start: 0.8590 (ptp90) cc_final: 0.8063 (ptp90) REVERT: B 285 ASP cc_start: 0.8732 (m-30) cc_final: 0.8449 (m-30) REVERT: B 292 SER cc_start: 0.9177 (OUTLIER) cc_final: 0.8829 (p) REVERT: B 322 LYS cc_start: 0.9043 (OUTLIER) cc_final: 0.8670 (tmmm) REVERT: B 325 LYS cc_start: 0.8888 (pptt) cc_final: 0.7692 (ptpp) REVERT: B 328 ASN cc_start: 0.9045 (t0) cc_final: 0.8806 (t0) REVERT: B 339 VAL cc_start: 0.8453 (t) cc_final: 0.8004 (m) REVERT: B 342 GLU cc_start: 0.8715 (mp0) cc_final: 0.8433 (mp0) REVERT: B 343 ASN cc_start: 0.8480 (m-40) cc_final: 0.7663 (m-40) REVERT: B 357 PHE cc_start: 0.9120 (p90) cc_final: 0.8525 (p90) REVERT: B 378 LYS cc_start: 0.8428 (mmmm) cc_final: 0.8188 (mmmm) REVERT: B 394 GLN cc_start: 0.8898 (mm-40) cc_final: 0.8191 (mm-40) REVERT: B 399 PHE cc_start: 0.8226 (t80) cc_final: 0.8019 (t80) REVERT: B 421 PHE cc_start: 0.8063 (m-80) cc_final: 0.7818 (t80) REVERT: B 438 PHE cc_start: 0.7606 (OUTLIER) cc_final: 0.7024 (m-80) REVERT: C 7 MET cc_start: 0.8518 (tmm) cc_final: 0.8125 (tmm) REVERT: C 10 LYS cc_start: 0.9023 (mtmm) cc_final: 0.8772 (mtmm) REVERT: C 36 THR cc_start: 0.9063 (t) cc_final: 0.8753 (p) REVERT: C 43 ASN cc_start: 0.8880 (p0) cc_final: 0.8375 (p0) REVERT: C 50 LYS cc_start: 0.8718 (tttt) cc_final: 0.8089 (tttt) REVERT: C 55 VAL cc_start: 0.8769 (OUTLIER) cc_final: 0.8520 (m) REVERT: C 57 SER cc_start: 0.8835 (p) cc_final: 0.8535 (p) REVERT: C 75 ASP cc_start: 0.8599 (OUTLIER) cc_final: 0.8158 (t0) REVERT: C 77 GLN cc_start: 0.8736 (mm110) cc_final: 0.8287 (mm110) REVERT: C 79 GLN cc_start: 0.8579 (tp40) cc_final: 0.7913 (tp40) REVERT: C 99 GLU cc_start: 0.8942 (tp30) cc_final: 0.8698 (tp30) REVERT: C 103 MET cc_start: 0.7810 (tpp) cc_final: 0.7493 (tpp) REVERT: C 132 MET cc_start: 0.8416 (tpp) cc_final: 0.7944 (tpp) REVERT: C 133 VAL cc_start: 0.9365 (t) cc_final: 0.9016 (p) REVERT: C 161 LYS cc_start: 0.8316 (mmpt) cc_final: 0.8029 (mmmt) REVERT: C 169 SER cc_start: 0.9300 (t) cc_final: 0.9025 (p) REVERT: C 197 LYS cc_start: 0.8654 (tppt) cc_final: 0.8189 (tppt) REVERT: C 204 LEU cc_start: 0.8979 (tp) cc_final: 0.8648 (tp) REVERT: C 213 ASP cc_start: 0.7453 (p0) cc_final: 0.6921 (p0) REVERT: C 217 ASN cc_start: 0.8150 (p0) cc_final: 0.7419 (p0) REVERT: C 242 GLU cc_start: 0.8521 (mm-30) cc_final: 0.7932 (mm-30) REVERT: C 290 ARG cc_start: 0.8765 (mmm-85) cc_final: 0.8435 (mmm-85) REVERT: C 299 ASP cc_start: 0.7934 (t0) cc_final: 0.7538 (t0) REVERT: C 300 LEU cc_start: 0.9121 (mp) cc_final: 0.8803 (mp) REVERT: C 311 SER cc_start: 0.8858 (m) cc_final: 0.8395 (p) REVERT: C 349 GLU cc_start: 0.7720 (tp30) cc_final: 0.7472 (tp30) REVERT: C 366 PHE cc_start: 0.8878 (p90) cc_final: 0.8067 (p90) REVERT: C 370 VAL cc_start: 0.8642 (t) cc_final: 0.8249 (p) REVERT: C 382 LYS cc_start: 0.8986 (OUTLIER) cc_final: 0.8717 (tppp) REVERT: C 388 ILE cc_start: 0.8892 (OUTLIER) cc_final: 0.8663 (mm) REVERT: C 394 GLN cc_start: 0.8625 (OUTLIER) cc_final: 0.8264 (tp-100) REVERT: C 438 PHE cc_start: 0.8467 (OUTLIER) cc_final: 0.8045 (m-10) REVERT: D 9 ASN cc_start: 0.9014 (t0) cc_final: 0.8524 (t0) REVERT: D 21 ARG cc_start: 0.9028 (mtp-110) cc_final: 0.8330 (mtp-110) REVERT: D 30 GLN cc_start: 0.8554 (mm110) cc_final: 0.8198 (mm110) REVERT: D 32 GLN cc_start: 0.8561 (tp40) cc_final: 0.7628 (tp40) REVERT: D 57 SER cc_start: 0.8760 (p) cc_final: 0.7376 (p) REVERT: D 76 TYR cc_start: 0.8187 (t80) cc_final: 0.7735 (t80) REVERT: D 99 GLU cc_start: 0.8629 (mt-10) cc_final: 0.8300 (mt-10) REVERT: D 112 GLU cc_start: 0.8592 (mp0) cc_final: 0.8298 (mp0) REVERT: D 116 ILE cc_start: 0.9259 (mm) cc_final: 0.8958 (tp) REVERT: D 120 LYS cc_start: 0.8563 (mtmm) cc_final: 0.8042 (mtmm) REVERT: D 123 LYS cc_start: 0.9035 (ttmm) cc_final: 0.8631 (ttmm) REVERT: D 156 LYS cc_start: 0.8761 (tttp) cc_final: 0.8469 (tttp) REVERT: D 159 ASP cc_start: 0.7408 (t0) cc_final: 0.6817 (t0) REVERT: D 161 LYS cc_start: 0.8747 (mtmm) cc_final: 0.8380 (mtmm) REVERT: D 189 ASP cc_start: 0.8392 (t0) cc_final: 0.8118 (t0) REVERT: D 192 GLU cc_start: 0.8273 (mm-30) cc_final: 0.7851 (mm-30) REVERT: D 197 LYS cc_start: 0.8870 (mmtt) cc_final: 0.8505 (mmtt) REVERT: D 223 GLN cc_start: 0.8671 (mp10) cc_final: 0.8025 (mp10) REVERT: D 235 THR cc_start: 0.8330 (t) cc_final: 0.7925 (t) REVERT: D 246 ARG cc_start: 0.8490 (mtm180) cc_final: 0.8091 (mtm180) REVERT: D 277 ILE cc_start: 0.9071 (mm) cc_final: 0.8825 (mm) REVERT: D 299 ASP cc_start: 0.8007 (m-30) cc_final: 0.7803 (m-30) REVERT: D 301 GLU cc_start: 0.8023 (tm-30) cc_final: 0.7667 (tm-30) REVERT: D 303 LYS cc_start: 0.9031 (ttpt) cc_final: 0.8757 (ttpt) REVERT: D 341 LYS cc_start: 0.9003 (ttmm) cc_final: 0.8711 (ttpp) REVERT: D 344 ASP cc_start: 0.7681 (p0) cc_final: 0.7411 (p0) REVERT: D 387 HIS cc_start: 0.7737 (OUTLIER) cc_final: 0.7259 (p-80) REVERT: D 408 TRP cc_start: 0.8583 (m100) cc_final: 0.8326 (m100) REVERT: D 429 THR cc_start: 0.9262 (t) cc_final: 0.9025 (p) REVERT: P 159 TYR cc_start: 0.8261 (m-10) cc_final: 0.7998 (m-10) REVERT: P 170 MET cc_start: 0.8650 (ptp) cc_final: 0.8188 (ptp) REVERT: P 188 TRP cc_start: 0.8386 (t60) cc_final: 0.8166 (t60) REVERT: P 197 ASN cc_start: 0.8010 (OUTLIER) cc_final: 0.7405 (t0) REVERT: P 199 ARG cc_start: 0.8649 (mmm-85) cc_final: 0.8247 (mmm-85) REVERT: P 214 ARG cc_start: 0.7667 (mtp180) cc_final: 0.7179 (mtm-85) REVERT: Q 132 ARG cc_start: 0.8557 (mtm-85) cc_final: 0.8287 (ttp-170) REVERT: Q 160 ASP cc_start: 0.8710 (m-30) cc_final: 0.8222 (t70) REVERT: Q 168 GLN cc_start: 0.8353 (OUTLIER) cc_final: 0.7920 (tp-100) REVERT: Q 177 TYR cc_start: 0.7655 (p90) cc_final: 0.7001 (p90) REVERT: Q 189 HIS cc_start: 0.8733 (t-90) cc_final: 0.8442 (t-90) REVERT: Q 222 ARG cc_start: 0.8069 (mtt180) cc_final: 0.7759 (ttt180) REVERT: R 106 MET cc_start: 0.6575 (mmm) cc_final: 0.5897 (mmm) REVERT: R 154 LYS cc_start: 0.8836 (tppt) cc_final: 0.8496 (tppt) REVERT: R 159 TYR cc_start: 0.8523 (m-80) cc_final: 0.8214 (m-80) REVERT: R 167 PRO cc_start: 0.9122 (Cg_exo) cc_final: 0.8782 (Cg_endo) REVERT: R 171 LYS cc_start: 0.8654 (ptpt) cc_final: 0.8321 (ptpt) REVERT: R 176 GLN cc_start: 0.8936 (pp30) cc_final: 0.8666 (pp30) REVERT: R 199 ARG cc_start: 0.8692 (mmt-90) cc_final: 0.8108 (tpp-160) REVERT: R 247 LYS cc_start: 0.9231 (mmmm) cc_final: 0.8679 (mmmm) REVERT: S 117 MET cc_start: 0.8803 (tpp) cc_final: 0.8530 (tpp) REVERT: S 214 ARG cc_start: 0.7848 (mtp180) cc_final: 0.7379 (mtp85) REVERT: a 5 HIS cc_start: 0.8708 (m90) cc_final: 0.8307 (m-70) REVERT: a 8 GLN cc_start: 0.9249 (tp40) cc_final: 0.8670 (tp-100) REVERT: a 13 ARG cc_start: 0.9011 (ttp-170) cc_final: 0.8623 (ttp-110) REVERT: a 35 GLU cc_start: 0.6358 (OUTLIER) cc_final: 0.5699 (tm-30) REVERT: a 37 ARG cc_start: 0.8228 (mmm-85) cc_final: 0.7821 (mmm-85) REVERT: a 48 GLN cc_start: 0.8244 (tt0) cc_final: 0.7608 (tt0) REVERT: a 67 PHE cc_start: 0.7919 (p90) cc_final: 0.7440 (p90) REVERT: a 68 MET cc_start: 0.7787 (mmm) cc_final: 0.7542 (mmm) REVERT: a 69 ASN cc_start: 0.8385 (m110) cc_final: 0.7541 (m-40) REVERT: a 74 LYS cc_start: 0.7775 (OUTLIER) cc_final: 0.7061 (ptpp) REVERT: a 100 LEU cc_start: 0.8981 (tp) cc_final: 0.8475 (tt) REVERT: a 138 TYR cc_start: 0.9025 (p90) cc_final: 0.8186 (p90) REVERT: a 143 GLU cc_start: 0.8415 (pm20) cc_final: 0.7855 (mm-30) REVERT: a 147 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7279 (tm-30) REVERT: a 148 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8865 (pp) REVERT: a 156 LYS cc_start: 0.9089 (mmtm) cc_final: 0.8841 (mmtm) REVERT: a 165 GLU cc_start: 0.7711 (pt0) cc_final: 0.7223 (pt0) REVERT: a 166 MET cc_start: 0.8050 (OUTLIER) cc_final: 0.7108 (ptp) REVERT: a 197 TYR cc_start: 0.9115 (p90) cc_final: 0.8499 (p90) REVERT: a 214 THR cc_start: 0.8639 (OUTLIER) cc_final: 0.8132 (t) REVERT: a 236 ASN cc_start: 0.8714 (p0) cc_final: 0.8279 (p0) REVERT: a 249 LYS cc_start: 0.7814 (mmmt) cc_final: 0.5953 (mmtt) REVERT: a 252 LEU cc_start: 0.8136 (mt) cc_final: 0.6976 (mt) REVERT: a 256 PHE cc_start: 0.9187 (m-80) cc_final: 0.8831 (m-80) REVERT: a 260 LYS cc_start: 0.9071 (tppt) cc_final: 0.8750 (tppt) REVERT: a 262 LYS cc_start: 0.8656 (mmmt) cc_final: 0.8092 (mmmm) REVERT: a 270 GLU cc_start: 0.8252 (mm-30) cc_final: 0.7693 (mm-30) REVERT: a 275 HIS cc_start: 0.8978 (OUTLIER) cc_final: 0.8688 (m-70) REVERT: a 293 THR cc_start: 0.8876 (m) cc_final: 0.8292 (p) REVERT: a 318 VAL cc_start: 0.9436 (t) cc_final: 0.9219 (m) REVERT: a 324 GLU cc_start: 0.7537 (tm-30) cc_final: 0.7272 (tm-30) REVERT: a 338 GLN cc_start: 0.7953 (mt0) cc_final: 0.7205 (pt0) REVERT: a 339 GLU cc_start: 0.8082 (mp0) cc_final: 0.7845 (mp0) REVERT: a 342 GLU cc_start: 0.7370 (tp30) cc_final: 0.7120 (tp30) REVERT: a 344 ASN cc_start: 0.8980 (t0) cc_final: 0.8585 (t0) REVERT: a 351 GLU cc_start: 0.8578 (pm20) cc_final: 0.8287 (pm20) REVERT: a 376 MET cc_start: 0.8102 (mpp) cc_final: 0.7862 (mpp) REVERT: a 390 ARG cc_start: 0.8517 (tpp80) cc_final: 0.8245 (tpp80) REVERT: a 414 CYS cc_start: 0.8584 (t) cc_final: 0.7808 (p) REVERT: b 10 LYS cc_start: 0.9481 (mtmt) cc_final: 0.9148 (mtmm) REVERT: b 35 GLU cc_start: 0.7468 (tm-30) cc_final: 0.7011 (tm-30) REVERT: b 48 GLN cc_start: 0.8753 (tt0) cc_final: 0.8285 (tt0) REVERT: b 52 MET cc_start: 0.7982 (mmm) cc_final: 0.7773 (mmm) REVERT: b 64 TYR cc_start: 0.8195 (m-10) cc_final: 0.7865 (m-10) REVERT: b 65 MET cc_start: 0.7810 (ptm) cc_final: 0.7446 (ptm) REVERT: b 66 SER cc_start: 0.8480 (p) cc_final: 0.7753 (p) REVERT: b 67 PHE cc_start: 0.9100 (p90) cc_final: 0.8522 (p90) REVERT: b 73 GLN cc_start: 0.8229 (mm110) cc_final: 0.7679 (tp-100) REVERT: b 80 ASN cc_start: 0.8384 (t0) cc_final: 0.7861 (t0) REVERT: b 107 ASP cc_start: 0.8509 (m-30) cc_final: 0.8296 (m-30) REVERT: b 127 LYS cc_start: 0.9018 (tptp) cc_final: 0.8497 (tptp) REVERT: b 129 GLU cc_start: 0.7976 (pt0) cc_final: 0.6829 (pt0) REVERT: b 136 GLU cc_start: 0.7291 (mt-10) cc_final: 0.6314 (mt-10) REVERT: b 137 LYS cc_start: 0.9198 (mttp) cc_final: 0.8769 (mttp) REVERT: b 138 TYR cc_start: 0.8593 (p90) cc_final: 0.8261 (p90) REVERT: b 143 GLU cc_start: 0.8460 (tt0) cc_final: 0.8187 (tt0) REVERT: b 196 LYS cc_start: 0.9172 (tptp) cc_final: 0.8743 (tptp) REVERT: b 212 ASP cc_start: 0.8709 (m-30) cc_final: 0.8357 (t0) REVERT: b 221 LYS cc_start: 0.9469 (mmmm) cc_final: 0.9110 (mmmm) REVERT: b 235 TYR cc_start: 0.9031 (t80) cc_final: 0.8694 (t80) REVERT: b 260 LYS cc_start: 0.9062 (tppt) cc_final: 0.8743 (mmmt) REVERT: b 266 THR cc_start: 0.8416 (OUTLIER) cc_final: 0.7742 (t) REVERT: b 273 VAL cc_start: 0.9292 (OUTLIER) cc_final: 0.8618 (p) REVERT: b 274 GLU cc_start: 0.7905 (mm-30) cc_final: 0.7491 (mm-30) REVERT: b 296 SER cc_start: 0.8875 (m) cc_final: 0.8579 (t) REVERT: b 324 GLU cc_start: 0.7810 (tm-30) cc_final: 0.7087 (tm-30) REVERT: b 327 TRP cc_start: 0.9288 (t-100) cc_final: 0.8872 (t-100) REVERT: b 329 ASN cc_start: 0.8963 (m-40) cc_final: 0.8380 (m-40) REVERT: b 333 LYS cc_start: 0.8462 (mtmm) cc_final: 0.8246 (mtmm) REVERT: b 336 TRP cc_start: 0.9099 (m-90) cc_final: 0.8658 (m-10) REVERT: b 358 ASN cc_start: 0.8949 (m-40) cc_final: 0.8632 (m-40) REVERT: b 376 MET cc_start: 0.8069 (ppp) cc_final: 0.7864 (ppp) REVERT: b 388 ARG cc_start: 0.8371 (ttp80) cc_final: 0.8104 (ttp80) REVERT: c 10 LYS cc_start: 0.9445 (mmmm) cc_final: 0.8955 (mmmm) REVERT: c 33 ILE cc_start: 0.9170 (mt) cc_final: 0.8865 (mt) REVERT: c 35 GLU cc_start: 0.7815 (tp30) cc_final: 0.7289 (tp30) REVERT: c 52 MET cc_start: 0.8166 (mpp) cc_final: 0.7937 (mpp) REVERT: c 68 MET cc_start: 0.7367 (mmm) cc_final: 0.7093 (mmm) REVERT: c 69 ASN cc_start: 0.9046 (t0) cc_final: 0.8706 (t0) REVERT: c 71 LYS cc_start: 0.9109 (pttm) cc_final: 0.8879 (pttm) REVERT: c 74 LYS cc_start: 0.9039 (ptmm) cc_final: 0.8808 (ptmm) REVERT: c 127 LYS cc_start: 0.9118 (tttp) cc_final: 0.8716 (tttp) REVERT: c 129 GLU cc_start: 0.8025 (tt0) cc_final: 0.7297 (tt0) REVERT: c 136 GLU cc_start: 0.7420 (mt-10) cc_final: 0.7174 (mt-10) REVERT: c 137 LYS cc_start: 0.9146 (mttt) cc_final: 0.8927 (mttt) REVERT: c 147 GLU cc_start: 0.7294 (tp30) cc_final: 0.6803 (tp30) REVERT: c 194 GLN cc_start: 0.8833 (tp-100) cc_final: 0.8266 (tp-100) REVERT: c 221 LYS cc_start: 0.9264 (mmmm) cc_final: 0.8935 (mmmm) REVERT: c 232 LYS cc_start: 0.9087 (tppp) cc_final: 0.8883 (tppt) REVERT: c 270 GLU cc_start: 0.8232 (mm-30) cc_final: 0.7928 (mm-30) REVERT: c 302 ASN cc_start: 0.8983 (t0) cc_final: 0.8697 (t0) REVERT: c 304 THR cc_start: 0.9132 (t) cc_final: 0.8727 (p) REVERT: c 329 ASN cc_start: 0.8891 (m-40) cc_final: 0.8601 (m-40) REVERT: c 338 GLN cc_start: 0.8458 (mt0) cc_final: 0.8220 (mt0) REVERT: c 344 ASN cc_start: 0.8906 (t0) cc_final: 0.8551 (t0) REVERT: c 357 TYR cc_start: 0.9095 (t80) cc_final: 0.8550 (t80) REVERT: d 10 LYS cc_start: 0.9303 (mtmt) cc_final: 0.9051 (mtmt) REVERT: d 35 GLU cc_start: 0.7586 (pt0) cc_final: 0.7016 (pp20) REVERT: d 39 ASP cc_start: 0.8195 (m-30) cc_final: 0.7976 (m-30) REVERT: d 49 THR cc_start: 0.9258 (p) cc_final: 0.8848 (t) REVERT: d 61 ASP cc_start: 0.8990 (p0) cc_final: 0.8783 (p0) REVERT: d 64 TYR cc_start: 0.8669 (m-10) cc_final: 0.8265 (m-80) REVERT: d 77 LYS cc_start: 0.8976 (tppt) cc_final: 0.8645 (tppt) REVERT: d 80 ASN cc_start: 0.8093 (t0) cc_final: 0.7426 (t0) REVERT: d 102 GLN cc_start: 0.8565 (OUTLIER) cc_final: 0.8355 (tp40) REVERT: d 113 PHE cc_start: 0.9030 (p90) cc_final: 0.8767 (p90) REVERT: d 129 GLU cc_start: 0.7973 (mm-30) cc_final: 0.7666 (mm-30) REVERT: d 136 GLU cc_start: 0.7115 (OUTLIER) cc_final: 0.6551 (mt-10) REVERT: d 139 ARG cc_start: 0.8582 (mmm-85) cc_final: 0.8143 (tpp80) REVERT: d 147 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7452 (mm-30) REVERT: d 152 ARG cc_start: 0.8311 (ttm-80) cc_final: 0.7945 (ttm-80) REVERT: d 156 LYS cc_start: 0.9301 (tptt) cc_final: 0.8979 (mptt) REVERT: d 160 GLN cc_start: 0.8581 (mm-40) cc_final: 0.8195 (mm110) REVERT: d 171 LEU cc_start: 0.8375 (mp) cc_final: 0.7874 (tp) REVERT: d 194 GLN cc_start: 0.8790 (pp30) cc_final: 0.8318 (pp30) REVERT: d 196 LYS cc_start: 0.8936 (ttpp) cc_final: 0.8487 (ttpp) REVERT: d 221 LYS cc_start: 0.9336 (mmtm) cc_final: 0.9032 (mmtm) REVERT: d 232 LYS cc_start: 0.9116 (mmmm) cc_final: 0.8648 (mmmm) REVERT: d 242 ARG cc_start: 0.8374 (ttm170) cc_final: 0.8121 (ttm110) REVERT: d 251 LYS cc_start: 0.8639 (tppp) cc_final: 0.8399 (tptp) REVERT: d 262 LYS cc_start: 0.9116 (mmmt) cc_final: 0.8582 (mmmt) REVERT: d 270 GLU cc_start: 0.8507 (mm-30) cc_final: 0.8202 (mm-30) REVERT: d 274 GLU cc_start: 0.7992 (tm-30) cc_final: 0.7421 (tm-30) REVERT: d 276 LYS cc_start: 0.8987 (mtmm) cc_final: 0.8684 (mtmm) REVERT: d 278 ARG cc_start: 0.8409 (mtm110) cc_final: 0.7973 (ttm170) REVERT: d 287 ASP cc_start: 0.8499 (p0) cc_final: 0.8169 (p0) REVERT: d 297 LEU cc_start: 0.8629 (mt) cc_final: 0.8365 (mm) REVERT: d 302 ASN cc_start: 0.8598 (t0) cc_final: 0.8265 (t0) REVERT: d 336 TRP cc_start: 0.9034 (m-90) cc_final: 0.8572 (m-90) REVERT: d 339 GLU cc_start: 0.7882 (mm-30) cc_final: 0.6800 (mm-30) REVERT: d 340 SER cc_start: 0.8501 (t) cc_final: 0.8263 (p) REVERT: d 348 TRP cc_start: 0.8609 (m100) cc_final: 0.8326 (m100) outliers start: 268 outliers final: 207 residues processed: 1617 average time/residue: 0.1944 time to fit residues: 492.0015 Evaluate side-chains 1709 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 238 poor density : 1471 time to evaluate : 1.170 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 47 ILE Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 134 ASN Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 183 HIS Chi-restraints excluded: chain A residue 221 LYS Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 241 PHE Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 347 LEU Chi-restraints excluded: chain A residue 366 PHE Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 382 LYS Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain A residue 396 THR Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 441 HIS Chi-restraints excluded: chain B residue 10 LYS Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 70 SER Chi-restraints excluded: chain B residue 77 GLN Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 101 THR Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 197 LYS Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 242 GLU Chi-restraints excluded: chain B residue 252 LEU Chi-restraints excluded: chain B residue 264 LEU Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain B residue 292 SER Chi-restraints excluded: chain B residue 294 THR Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 302 CYS Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain B residue 414 LEU Chi-restraints excluded: chain B residue 438 PHE Chi-restraints excluded: chain C residue 27 VAL Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 54 LYS Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 144 SER Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain C residue 206 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 236 GLN Chi-restraints excluded: chain C residue 243 ARG Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 255 VAL Chi-restraints excluded: chain C residue 289 THR Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 318 THR Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 359 THR Chi-restraints excluded: chain C residue 369 GLN Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 382 LYS Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 394 GLN Chi-restraints excluded: chain C residue 438 PHE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 34 VAL Chi-restraints excluded: chain D residue 50 LYS Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 71 LYS Chi-restraints excluded: chain D residue 82 THR Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 167 LEU Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 268 ARG Chi-restraints excluded: chain D residue 331 ILE Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 371 CYS Chi-restraints excluded: chain D residue 382 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain D residue 441 HIS Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 193 VAL Chi-restraints excluded: chain P residue 197 ASN Chi-restraints excluded: chain P residue 227 VAL Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 251 VAL Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 123 ASN Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 158 ILE Chi-restraints excluded: chain Q residue 168 GLN Chi-restraints excluded: chain Q residue 170 MET Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain Q residue 188 TRP Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 242 VAL Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 155 LYS Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 216 ILE Chi-restraints excluded: chain R residue 220 LYS Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 103 ARG Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 105 CYS Chi-restraints excluded: chain S residue 178 THR Chi-restraints excluded: chain S residue 201 THR Chi-restraints excluded: chain S residue 224 VAL Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain S residue 250 THR Chi-restraints excluded: chain S residue 251 VAL Chi-restraints excluded: chain a residue 19 CYS Chi-restraints excluded: chain a residue 35 GLU Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 47 ILE Chi-restraints excluded: chain a residue 55 LEU Chi-restraints excluded: chain a residue 74 LYS Chi-restraints excluded: chain a residue 121 THR Chi-restraints excluded: chain a residue 124 VAL Chi-restraints excluded: chain a residue 147 GLU Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 166 MET Chi-restraints excluded: chain a residue 179 SER Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 228 ILE Chi-restraints excluded: chain a residue 246 ASP Chi-restraints excluded: chain a residue 275 HIS Chi-restraints excluded: chain a residue 276 LYS Chi-restraints excluded: chain a residue 284 LEU Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 310 ARG Chi-restraints excluded: chain a residue 315 ASN Chi-restraints excluded: chain a residue 323 LEU Chi-restraints excluded: chain b residue 60 VAL Chi-restraints excluded: chain b residue 99 ILE Chi-restraints excluded: chain b residue 119 ARG Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 177 LEU Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 187 ILE Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 226 TYR Chi-restraints excluded: chain b residue 234 VAL Chi-restraints excluded: chain b residue 240 LEU Chi-restraints excluded: chain b residue 246 ASP Chi-restraints excluded: chain b residue 253 HIS Chi-restraints excluded: chain b residue 266 THR Chi-restraints excluded: chain b residue 273 VAL Chi-restraints excluded: chain b residue 279 THR Chi-restraints excluded: chain b residue 297 LEU Chi-restraints excluded: chain b residue 304 THR Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 350 HIS Chi-restraints excluded: chain b residue 360 TYR Chi-restraints excluded: chain b residue 362 LEU Chi-restraints excluded: chain b residue 363 THR Chi-restraints excluded: chain c residue 11 LEU Chi-restraints excluded: chain c residue 16 ILE Chi-restraints excluded: chain c residue 27 CYS Chi-restraints excluded: chain c residue 44 VAL Chi-restraints excluded: chain c residue 76 ILE Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 143 GLU Chi-restraints excluded: chain c residue 171 LEU Chi-restraints excluded: chain c residue 187 ILE Chi-restraints excluded: chain c residue 196 LYS Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 247 THR Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 263 CYS Chi-restraints excluded: chain c residue 281 ILE Chi-restraints excluded: chain c residue 291 LEU Chi-restraints excluded: chain c residue 293 THR Chi-restraints excluded: chain c residue 299 SER Chi-restraints excluded: chain c residue 309 GLU Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 324 GLU Chi-restraints excluded: chain c residue 360 TYR Chi-restraints excluded: chain c residue 385 LEU Chi-restraints excluded: chain c residue 398 LYS Chi-restraints excluded: chain c residue 399 LEU Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 44 VAL Chi-restraints excluded: chain d residue 62 LEU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 108 THR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 136 GLU Chi-restraints excluded: chain d residue 143 GLU Chi-restraints excluded: chain d residue 178 LEU Chi-restraints excluded: chain d residue 200 LYS Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 219 ASP Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 234 VAL Chi-restraints excluded: chain d residue 263 CYS Chi-restraints excluded: chain d residue 281 ILE Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 293 THR Chi-restraints excluded: chain d residue 315 ASN Chi-restraints excluded: chain d residue 383 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 404 random chunks: chunk 359 optimal weight: 20.0000 chunk 21 optimal weight: 10.0000 chunk 314 optimal weight: 4.9990 chunk 375 optimal weight: 8.9990 chunk 11 optimal weight: 7.9990 chunk 104 optimal weight: 0.9980 chunk 279 optimal weight: 4.9990 chunk 204 optimal weight: 6.9990 chunk 156 optimal weight: 5.9990 chunk 175 optimal weight: 0.6980 chunk 328 optimal weight: 6.9990 overall best weight: 3.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 223 GLN ** A 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 217 ASN ** C 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 219 ASN D 231 HIS ** Q 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 176 GLN ** S 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 48 GLN a 95 HIS ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 277 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 346 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 120 HIS c 8 GLN ** c 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 160 GLN d 285 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.100016 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3140 r_free = 0.3140 target = 0.081039 restraints weight = 79300.203| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3192 r_free = 0.3192 target = 0.084267 restraints weight = 35821.345| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3227 r_free = 0.3227 target = 0.086395 restraints weight = 20041.942| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.087801 restraints weight = 12731.002| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3265 r_free = 0.3265 target = 0.088707 restraints weight = 8927.806| |-----------------------------------------------------------------------------| r_work (final): 0.3245 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8043 moved from start: 0.5319 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 32754 Z= 0.236 Angle : 0.856 13.630 44704 Z= 0.434 Chirality : 0.051 0.327 5000 Planarity : 0.006 0.085 5720 Dihedral : 7.266 70.225 4807 Min Nonbonded Distance : 2.232 Molprobity Statistics. All-atom Clashscore : 20.57 Ramachandran Plot: Outliers : 0.07 % Allowed : 6.81 % Favored : 93.12 % Rotamer: Outliers : 7.35 % Allowed : 33.17 % Favored : 59.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.48 (0.13), residues: 4054 helix: 0.21 (0.23), residues: 470 sheet: -0.91 (0.15), residues: 1090 loop : -1.26 (0.12), residues: 2494 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG c 242 TYR 0.047 0.002 TYR c 197 PHE 0.041 0.002 PHE a 113 TRP 0.086 0.003 TRP B 89 HIS 0.014 0.001 HIS a 167 Details of bonding type rmsd/Z covalent geometry : bond 0.00502 / 0.24 (32680) covalent geometry : angle 0.84627 / 0.43 (44542) SS BOND : bond 0.00501 / 0.32 ( 60) SS BOND : angle 1.96055 / 1.31 ( 120) hydrogen bonds : bond 0.04032 / 2.68 ( 1180) hydrogen bonds : angle 6.27944 / 4.34 ( 3048) link_BETA1-4 : bond 0.00906 / 0.45 ( 8) link_BETA1-4 : angle 2.83489 / 1.70 ( 24) link_NAG-ASN : bond 0.00285 / 0.15 ( 6) link_NAG-ASN : angle 3.57360 / 1.84 ( 18) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1739 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 256 poor density : 1483 time to evaluate : 1.199 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.8719 (mmtp) cc_final: 0.8406 (mmtp) REVERT: A 15 TYR cc_start: 0.8610 (t80) cc_final: 0.8090 (t80) REVERT: A 20 GLU cc_start: 0.7548 (mm-30) cc_final: 0.7212 (mm-30) REVERT: A 37 ARG cc_start: 0.8916 (mtm-85) cc_final: 0.8212 (mtm-85) REVERT: A 75 ASP cc_start: 0.8432 (m-30) cc_final: 0.7896 (m-30) REVERT: A 77 GLN cc_start: 0.8782 (mm-40) cc_final: 0.8344 (mm110) REVERT: A 79 GLN cc_start: 0.8277 (tm-30) cc_final: 0.7934 (tm-30) REVERT: A 105 GLU cc_start: 0.7434 (mt-10) cc_final: 0.7099 (mt-10) REVERT: A 120 LYS cc_start: 0.8764 (mttp) cc_final: 0.8559 (mttp) REVERT: A 132 MET cc_start: 0.7953 (tpp) cc_final: 0.7719 (tpp) REVERT: A 143 ARG cc_start: 0.7528 (ttp80) cc_final: 0.6986 (ptt90) REVERT: A 146 ASP cc_start: 0.8375 (m-30) cc_final: 0.8083 (m-30) REVERT: A 188 TYR cc_start: 0.9014 (t80) cc_final: 0.8695 (t80) REVERT: A 197 LYS cc_start: 0.8778 (mmmm) cc_final: 0.8318 (mmmm) REVERT: A 205 GLN cc_start: 0.7976 (OUTLIER) cc_final: 0.7762 (mp10) REVERT: A 217 ASN cc_start: 0.8727 (t0) cc_final: 0.7723 (t0) REVERT: A 219 ASN cc_start: 0.8974 (t0) cc_final: 0.8702 (t0) REVERT: A 221 LYS cc_start: 0.8886 (OUTLIER) cc_final: 0.8545 (mptt) REVERT: A 236 GLN cc_start: 0.7819 (pt0) cc_final: 0.7531 (pt0) REVERT: A 265 GLU cc_start: 0.8053 (mp0) cc_final: 0.7824 (mp0) REVERT: A 268 ARG cc_start: 0.8031 (ptt90) cc_final: 0.7191 (ptt90) REVERT: A 270 GLU cc_start: 0.7626 (mt-10) cc_final: 0.6319 (mt-10) REVERT: A 293 GLU cc_start: 0.8101 (tm-30) cc_final: 0.7571 (tm-30) REVERT: A 299 ASP cc_start: 0.8168 (t0) cc_final: 0.6367 (t0) REVERT: A 311 SER cc_start: 0.8682 (p) cc_final: 0.7757 (t) REVERT: A 322 LYS cc_start: 0.8775 (mmtm) cc_final: 0.8348 (mmtm) REVERT: A 339 VAL cc_start: 0.9118 (m) cc_final: 0.8843 (p) REVERT: A 342 GLU cc_start: 0.8559 (mp0) cc_final: 0.8079 (mp0) REVERT: A 382 LYS cc_start: 0.9116 (OUTLIER) cc_final: 0.8882 (mmmm) REVERT: A 387 HIS cc_start: 0.8644 (m-70) cc_final: 0.7696 (m-70) REVERT: A 394 GLN cc_start: 0.8982 (mm-40) cc_final: 0.8644 (mm-40) REVERT: A 434 LEU cc_start: 0.7602 (OUTLIER) cc_final: 0.7241 (tm) REVERT: B 9 ASN cc_start: 0.9043 (t0) cc_final: 0.8542 (t0) REVERT: B 16 LYS cc_start: 0.8669 (OUTLIER) cc_final: 0.8424 (mmmm) REVERT: B 28 HIS cc_start: 0.7672 (t70) cc_final: 0.6702 (t-170) REVERT: B 47 ILE cc_start: 0.8947 (mm) cc_final: 0.8667 (mp) REVERT: B 50 LYS cc_start: 0.7817 (ttpp) cc_final: 0.7377 (ttpp) REVERT: B 75 ASP cc_start: 0.8467 (m-30) cc_final: 0.8153 (m-30) REVERT: B 77 GLN cc_start: 0.8748 (OUTLIER) cc_final: 0.8477 (mp10) REVERT: B 85 TYR cc_start: 0.8951 (t80) cc_final: 0.8687 (t80) REVERT: B 89 TRP cc_start: 0.8882 (p-90) cc_final: 0.8587 (p-90) REVERT: B 97 ASP cc_start: 0.8282 (p0) cc_final: 0.7864 (p0) REVERT: B 105 GLU cc_start: 0.8002 (pt0) cc_final: 0.7677 (pt0) REVERT: B 120 LYS cc_start: 0.8931 (mtmm) cc_final: 0.8636 (mtmm) REVERT: B 130 GLN cc_start: 0.8020 (pp30) cc_final: 0.7172 (pp30) REVERT: B 157 ILE cc_start: 0.9260 (mp) cc_final: 0.8616 (tp) REVERT: B 161 LYS cc_start: 0.9262 (tppt) cc_final: 0.8995 (tppt) REVERT: B 164 ILE cc_start: 0.8850 (mt) cc_final: 0.8403 (tp) REVERT: B 184 GLU cc_start: 0.8265 (pm20) cc_final: 0.7996 (mp0) REVERT: B 197 LYS cc_start: 0.8836 (OUTLIER) cc_final: 0.8576 (mptt) REVERT: B 218 THR cc_start: 0.8905 (p) cc_final: 0.8500 (p) REVERT: B 222 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8737 (mt) REVERT: B 224 ARG cc_start: 0.9073 (mmm-85) cc_final: 0.8625 (mmm160) REVERT: B 242 GLU cc_start: 0.8288 (OUTLIER) cc_final: 0.7432 (mp0) REVERT: B 243 ARG cc_start: 0.9158 (tmm-80) cc_final: 0.8310 (ttt90) REVERT: B 246 ARG cc_start: 0.8635 (mtm110) cc_final: 0.8239 (mtm110) REVERT: B 285 ASP cc_start: 0.8754 (m-30) cc_final: 0.8466 (m-30) REVERT: B 292 SER cc_start: 0.9187 (OUTLIER) cc_final: 0.8656 (p) REVERT: B 293 GLU cc_start: 0.8319 (mm-30) cc_final: 0.8069 (mm-30) REVERT: B 322 LYS cc_start: 0.9042 (OUTLIER) cc_final: 0.8689 (tmmm) REVERT: B 328 ASN cc_start: 0.9057 (t0) cc_final: 0.8807 (t0) REVERT: B 339 VAL cc_start: 0.8227 (t) cc_final: 0.7763 (m) REVERT: B 341 LYS cc_start: 0.9059 (ttmm) cc_final: 0.8714 (mmtp) REVERT: B 342 GLU cc_start: 0.8754 (mp0) cc_final: 0.8453 (mp0) REVERT: B 343 ASN cc_start: 0.8523 (m-40) cc_final: 0.7939 (m-40) REVERT: B 378 LYS cc_start: 0.8362 (mmmm) cc_final: 0.8085 (mmmm) REVERT: B 394 GLN cc_start: 0.8907 (mm-40) cc_final: 0.8188 (mm-40) REVERT: B 399 PHE cc_start: 0.8218 (t80) cc_final: 0.8010 (t80) REVERT: B 421 PHE cc_start: 0.8197 (m-80) cc_final: 0.7821 (t80) REVERT: B 438 PHE cc_start: 0.7502 (OUTLIER) cc_final: 0.6845 (m-80) REVERT: C 7 MET cc_start: 0.8449 (tmm) cc_final: 0.8167 (tmm) REVERT: C 10 LYS cc_start: 0.9007 (mtmm) cc_final: 0.8742 (mtmm) REVERT: C 32 GLN cc_start: 0.8371 (tp-100) cc_final: 0.8118 (tp40) REVERT: C 36 THR cc_start: 0.9087 (t) cc_final: 0.8784 (p) REVERT: C 43 ASN cc_start: 0.8863 (p0) cc_final: 0.8346 (p0) REVERT: C 50 LYS cc_start: 0.8695 (tttt) cc_final: 0.8063 (tttt) REVERT: C 55 VAL cc_start: 0.8763 (OUTLIER) cc_final: 0.8516 (m) REVERT: C 57 SER cc_start: 0.8877 (p) cc_final: 0.8562 (p) REVERT: C 75 ASP cc_start: 0.8603 (OUTLIER) cc_final: 0.8188 (t0) REVERT: C 77 GLN cc_start: 0.8735 (mm110) cc_final: 0.8295 (mm110) REVERT: C 79 GLN cc_start: 0.8575 (tp40) cc_final: 0.7922 (tp40) REVERT: C 99 GLU cc_start: 0.8922 (tp30) cc_final: 0.8693 (tp30) REVERT: C 102 GLN cc_start: 0.8613 (OUTLIER) cc_final: 0.8314 (tp-100) REVERT: C 132 MET cc_start: 0.8367 (tpp) cc_final: 0.7872 (tpp) REVERT: C 133 VAL cc_start: 0.9353 (t) cc_final: 0.8975 (p) REVERT: C 142 TRP cc_start: 0.7614 (m100) cc_final: 0.7287 (m100) REVERT: C 143 ARG cc_start: 0.8450 (mtm110) cc_final: 0.7794 (ttp80) REVERT: C 169 SER cc_start: 0.9287 (t) cc_final: 0.9047 (p) REVERT: C 193 TYR cc_start: 0.8819 (t80) cc_final: 0.8467 (t80) REVERT: C 197 LYS cc_start: 0.8667 (tppt) cc_final: 0.8193 (tppt) REVERT: C 213 ASP cc_start: 0.7470 (p0) cc_final: 0.7029 (p0) REVERT: C 217 ASN cc_start: 0.8055 (p0) cc_final: 0.7279 (p0) REVERT: C 242 GLU cc_start: 0.8495 (mm-30) cc_final: 0.7913 (mm-30) REVERT: C 280 SER cc_start: 0.8414 (m) cc_final: 0.7965 (p) REVERT: C 299 ASP cc_start: 0.7958 (t0) cc_final: 0.7576 (t0) REVERT: C 311 SER cc_start: 0.8912 (m) cc_final: 0.8392 (p) REVERT: C 366 PHE cc_start: 0.8880 (p90) cc_final: 0.8077 (p90) REVERT: C 370 VAL cc_start: 0.8664 (t) cc_final: 0.8226 (p) REVERT: C 382 LYS cc_start: 0.9108 (OUTLIER) cc_final: 0.8750 (tppp) REVERT: C 388 ILE cc_start: 0.8879 (OUTLIER) cc_final: 0.8590 (mm) REVERT: C 394 GLN cc_start: 0.8608 (OUTLIER) cc_final: 0.8188 (tp-100) REVERT: C 438 PHE cc_start: 0.8455 (OUTLIER) cc_final: 0.8028 (m-10) REVERT: D 9 ASN cc_start: 0.9001 (t0) cc_final: 0.8497 (t0) REVERT: D 21 ARG cc_start: 0.8988 (mtp-110) cc_final: 0.8176 (mtp-110) REVERT: D 30 GLN cc_start: 0.8517 (mm110) cc_final: 0.8157 (mm110) REVERT: D 32 GLN cc_start: 0.8567 (tp40) cc_final: 0.7611 (tp40) REVERT: D 57 SER cc_start: 0.8703 (p) cc_final: 0.8067 (p) REVERT: D 75 ASP cc_start: 0.8833 (m-30) cc_final: 0.8573 (m-30) REVERT: D 112 GLU cc_start: 0.8561 (mp0) cc_final: 0.8316 (mp0) REVERT: D 116 ILE cc_start: 0.9249 (mm) cc_final: 0.8941 (tp) REVERT: D 120 LYS cc_start: 0.8554 (mtmm) cc_final: 0.8044 (mtmm) REVERT: D 123 LYS cc_start: 0.9043 (ttmm) cc_final: 0.8644 (ttmm) REVERT: D 156 LYS cc_start: 0.8782 (tttp) cc_final: 0.8429 (tttp) REVERT: D 157 ILE cc_start: 0.9484 (mp) cc_final: 0.9163 (tp) REVERT: D 159 ASP cc_start: 0.7436 (t0) cc_final: 0.6826 (t0) REVERT: D 161 LYS cc_start: 0.8736 (mtmm) cc_final: 0.8379 (mtmm) REVERT: D 189 ASP cc_start: 0.8385 (t0) cc_final: 0.8104 (t0) REVERT: D 192 GLU cc_start: 0.8314 (mm-30) cc_final: 0.7826 (mm-30) REVERT: D 197 LYS cc_start: 0.8843 (mmtt) cc_final: 0.8497 (mmtt) REVERT: D 223 GLN cc_start: 0.8620 (mp10) cc_final: 0.8007 (mp10) REVERT: D 235 THR cc_start: 0.8310 (t) cc_final: 0.7886 (t) REVERT: D 246 ARG cc_start: 0.8475 (mtm180) cc_final: 0.8076 (mtm180) REVERT: D 277 ILE cc_start: 0.9085 (mm) cc_final: 0.8827 (mm) REVERT: D 301 GLU cc_start: 0.7987 (tm-30) cc_final: 0.7641 (tm-30) REVERT: D 303 LYS cc_start: 0.9032 (ttpt) cc_final: 0.8751 (ttpt) REVERT: D 344 ASP cc_start: 0.7665 (p0) cc_final: 0.7379 (p0) REVERT: D 387 HIS cc_start: 0.7748 (OUTLIER) cc_final: 0.7305 (p-80) REVERT: D 408 TRP cc_start: 0.8549 (m100) cc_final: 0.8301 (m100) REVERT: D 429 THR cc_start: 0.9221 (t) cc_final: 0.8997 (p) REVERT: P 159 TYR cc_start: 0.8270 (m-10) cc_final: 0.8005 (m-10) REVERT: P 170 MET cc_start: 0.8672 (ptp) cc_final: 0.8176 (ptp) REVERT: P 188 TRP cc_start: 0.8393 (t60) cc_final: 0.8170 (t60) REVERT: P 197 ASN cc_start: 0.7956 (OUTLIER) cc_final: 0.7296 (t0) REVERT: P 199 ARG cc_start: 0.8643 (mmm-85) cc_final: 0.8222 (mmm-85) REVERT: P 214 ARG cc_start: 0.7725 (mtp180) cc_final: 0.7213 (mtm-85) REVERT: Q 132 ARG cc_start: 0.8496 (mtm-85) cc_final: 0.8270 (ttp-170) REVERT: Q 168 GLN cc_start: 0.8352 (OUTLIER) cc_final: 0.7926 (tp-100) REVERT: Q 177 TYR cc_start: 0.7831 (p90) cc_final: 0.7345 (p90) REVERT: Q 189 HIS cc_start: 0.8726 (t-90) cc_final: 0.8435 (t-90) REVERT: Q 222 ARG cc_start: 0.8085 (mtt180) cc_final: 0.7784 (ttt180) REVERT: R 106 MET cc_start: 0.6632 (mmm) cc_final: 0.5931 (mmm) REVERT: R 154 LYS cc_start: 0.8801 (tppt) cc_final: 0.8480 (tppt) REVERT: R 159 TYR cc_start: 0.8569 (m-80) cc_final: 0.8203 (m-80) REVERT: R 167 PRO cc_start: 0.9112 (Cg_exo) cc_final: 0.8771 (Cg_endo) REVERT: R 171 LYS cc_start: 0.8645 (ptpt) cc_final: 0.8299 (ptpt) REVERT: R 176 GLN cc_start: 0.8925 (pp30) cc_final: 0.8577 (pp30) REVERT: R 199 ARG cc_start: 0.8674 (mmt-90) cc_final: 0.8164 (tpp-160) REVERT: R 247 LYS cc_start: 0.9225 (mmmm) cc_final: 0.8670 (mmmm) REVERT: S 112 LYS cc_start: 0.8775 (mtmp) cc_final: 0.8197 (mtmp) REVERT: S 214 ARG cc_start: 0.7763 (mtp180) cc_final: 0.7195 (mtp85) REVERT: a 5 HIS cc_start: 0.8710 (m90) cc_final: 0.8283 (m-70) REVERT: a 8 GLN cc_start: 0.9272 (tp40) cc_final: 0.8760 (tp-100) REVERT: a 13 ARG cc_start: 0.9009 (ttp-170) cc_final: 0.8473 (ttp-110) REVERT: a 31 ILE cc_start: 0.9199 (mm) cc_final: 0.8941 (mm) REVERT: a 35 GLU cc_start: 0.6387 (OUTLIER) cc_final: 0.5857 (tm-30) REVERT: a 46 ARG cc_start: 0.8827 (tmm-80) cc_final: 0.8257 (tmm-80) REVERT: a 48 GLN cc_start: 0.8358 (tt0) cc_final: 0.8078 (tt0) REVERT: a 49 THR cc_start: 0.8872 (t) cc_final: 0.8466 (p) REVERT: a 67 PHE cc_start: 0.7804 (p90) cc_final: 0.7285 (p90) REVERT: a 68 MET cc_start: 0.7704 (mmm) cc_final: 0.6816 (mmm) REVERT: a 69 ASN cc_start: 0.8340 (m110) cc_final: 0.7488 (m-40) REVERT: a 73 GLN cc_start: 0.8361 (mt0) cc_final: 0.8143 (tp40) REVERT: a 74 LYS cc_start: 0.7743 (OUTLIER) cc_final: 0.7035 (ptpp) REVERT: a 100 LEU cc_start: 0.8990 (tp) cc_final: 0.8485 (tt) REVERT: a 119 ARG cc_start: 0.8450 (mmp80) cc_final: 0.8164 (mmp80) REVERT: a 138 TYR cc_start: 0.9026 (p90) cc_final: 0.8247 (p90) REVERT: a 143 GLU cc_start: 0.8427 (pm20) cc_final: 0.7810 (mm-30) REVERT: a 147 GLU cc_start: 0.7707 (OUTLIER) cc_final: 0.7315 (tm-30) REVERT: a 148 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8897 (pp) REVERT: a 156 LYS cc_start: 0.9084 (mmtm) cc_final: 0.8835 (mmtm) REVERT: a 165 GLU cc_start: 0.7688 (pt0) cc_final: 0.7197 (pt0) REVERT: a 166 MET cc_start: 0.8055 (OUTLIER) cc_final: 0.7120 (ptp) REVERT: a 175 HIS cc_start: 0.9074 (p-80) cc_final: 0.8629 (p-80) REVERT: a 197 TYR cc_start: 0.9118 (p90) cc_final: 0.8612 (p90) REVERT: a 214 THR cc_start: 0.8600 (OUTLIER) cc_final: 0.8124 (t) REVERT: a 236 ASN cc_start: 0.8732 (p0) cc_final: 0.8216 (p0) REVERT: a 249 LYS cc_start: 0.7760 (mmmt) cc_final: 0.5734 (mmtt) REVERT: a 252 LEU cc_start: 0.8143 (mt) cc_final: 0.7198 (mt) REVERT: a 256 PHE cc_start: 0.9094 (m-80) cc_final: 0.8764 (m-80) REVERT: a 260 LYS cc_start: 0.9071 (tppt) cc_final: 0.8755 (tppt) REVERT: a 262 LYS cc_start: 0.8632 (mmmt) cc_final: 0.8060 (mmmm) REVERT: a 270 GLU cc_start: 0.8252 (mm-30) cc_final: 0.7701 (mm-30) REVERT: a 275 HIS cc_start: 0.8970 (OUTLIER) cc_final: 0.8677 (m-70) REVERT: a 318 VAL cc_start: 0.9433 (t) cc_final: 0.9214 (m) REVERT: a 324 GLU cc_start: 0.7511 (tm-30) cc_final: 0.7105 (tm-30) REVERT: a 338 GLN cc_start: 0.7992 (mt0) cc_final: 0.7254 (pt0) REVERT: a 339 GLU cc_start: 0.8076 (mp0) cc_final: 0.7836 (mp0) REVERT: a 342 GLU cc_start: 0.7355 (tp30) cc_final: 0.7054 (tp30) REVERT: a 344 ASN cc_start: 0.8988 (t0) cc_final: 0.8605 (t0) REVERT: a 351 GLU cc_start: 0.8590 (pm20) cc_final: 0.8312 (pm20) REVERT: a 414 CYS cc_start: 0.8560 (t) cc_final: 0.7866 (p) REVERT: b 10 LYS cc_start: 0.9488 (mtmt) cc_final: 0.9156 (mtmm) REVERT: b 35 GLU cc_start: 0.7409 (tm-30) cc_final: 0.7031 (tm-30) REVERT: b 48 GLN cc_start: 0.8773 (tt0) cc_final: 0.8312 (tt0) REVERT: b 64 TYR cc_start: 0.8285 (m-10) cc_final: 0.7873 (m-10) REVERT: b 65 MET cc_start: 0.7860 (ptm) cc_final: 0.7465 (ptm) REVERT: b 66 SER cc_start: 0.8406 (p) cc_final: 0.7395 (p) REVERT: b 67 PHE cc_start: 0.9072 (p90) cc_final: 0.8450 (p90) REVERT: b 73 GLN cc_start: 0.8147 (mm110) cc_final: 0.7613 (tp-100) REVERT: b 80 ASN cc_start: 0.8446 (t0) cc_final: 0.7913 (t0) REVERT: b 107 ASP cc_start: 0.8492 (m-30) cc_final: 0.8291 (m-30) REVERT: b 127 LYS cc_start: 0.9003 (tptp) cc_final: 0.8596 (tptp) REVERT: b 129 GLU cc_start: 0.7962 (pt0) cc_final: 0.6820 (pt0) REVERT: b 136 GLU cc_start: 0.7286 (mt-10) cc_final: 0.6524 (mt-10) REVERT: b 138 TYR cc_start: 0.8565 (p90) cc_final: 0.8088 (p90) REVERT: b 143 GLU cc_start: 0.8434 (tt0) cc_final: 0.8150 (tt0) REVERT: b 152 ARG cc_start: 0.8524 (ttm-80) cc_final: 0.8298 (ttm-80) REVERT: b 165 GLU cc_start: 0.7565 (tp30) cc_final: 0.7260 (tp30) REVERT: b 196 LYS cc_start: 0.9124 (tptp) cc_final: 0.8691 (tptp) REVERT: b 212 ASP cc_start: 0.8755 (m-30) cc_final: 0.8419 (t0) REVERT: b 221 LYS cc_start: 0.9468 (mmmm) cc_final: 0.9122 (mmmm) REVERT: b 235 TYR cc_start: 0.8998 (t80) cc_final: 0.8624 (t80) REVERT: b 266 THR cc_start: 0.8434 (OUTLIER) cc_final: 0.7759 (t) REVERT: b 273 VAL cc_start: 0.9285 (OUTLIER) cc_final: 0.8585 (p) REVERT: b 274 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7493 (mm-30) REVERT: b 296 SER cc_start: 0.8873 (m) cc_final: 0.8605 (t) REVERT: b 324 GLU cc_start: 0.7784 (tm-30) cc_final: 0.6989 (tm-30) REVERT: b 329 ASN cc_start: 0.8971 (m-40) cc_final: 0.8400 (m-40) REVERT: b 333 LYS cc_start: 0.8467 (mtmm) cc_final: 0.8249 (mtmm) REVERT: b 336 TRP cc_start: 0.9107 (m-90) cc_final: 0.8642 (m-10) REVERT: b 358 ASN cc_start: 0.8932 (m-40) cc_final: 0.8674 (m-40) REVERT: b 376 MET cc_start: 0.8088 (ppp) cc_final: 0.7881 (ppp) REVERT: b 384 TRP cc_start: 0.8429 (t60) cc_final: 0.8018 (t60) REVERT: b 388 ARG cc_start: 0.8334 (ttp80) cc_final: 0.7926 (ttp80) REVERT: c 10 LYS cc_start: 0.9448 (mmmm) cc_final: 0.8958 (mmmm) REVERT: c 33 ILE cc_start: 0.9154 (mt) cc_final: 0.8854 (mt) REVERT: c 35 GLU cc_start: 0.7817 (tp30) cc_final: 0.7197 (tp30) REVERT: c 52 MET cc_start: 0.8165 (mpp) cc_final: 0.7882 (mpp) REVERT: c 68 MET cc_start: 0.7365 (mmm) cc_final: 0.7062 (mmm) REVERT: c 69 ASN cc_start: 0.9115 (t0) cc_final: 0.8795 (t0) REVERT: c 71 LYS cc_start: 0.9073 (pttm) cc_final: 0.8839 (pttm) REVERT: c 74 LYS cc_start: 0.9029 (ptmm) cc_final: 0.8791 (ptmm) REVERT: c 127 LYS cc_start: 0.9117 (tttp) cc_final: 0.8694 (tttp) REVERT: c 136 GLU cc_start: 0.7414 (mt-10) cc_final: 0.7180 (mt-10) REVERT: c 137 LYS cc_start: 0.9150 (mttt) cc_final: 0.8551 (mttt) REVERT: c 147 GLU cc_start: 0.7126 (tp30) cc_final: 0.6700 (tp30) REVERT: c 194 GLN cc_start: 0.8816 (tp-100) cc_final: 0.8207 (tp-100) REVERT: c 196 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8492 (tptp) REVERT: c 197 TYR cc_start: 0.8862 (p90) cc_final: 0.8652 (p90) REVERT: c 221 LYS cc_start: 0.9272 (mmmm) cc_final: 0.8967 (mmmm) REVERT: c 260 LYS cc_start: 0.9128 (tppt) cc_final: 0.8888 (mmmt) REVERT: c 262 LYS cc_start: 0.8820 (mmmt) cc_final: 0.8462 (mmmt) REVERT: c 270 GLU cc_start: 0.8231 (mm-30) cc_final: 0.7915 (mm-30) REVERT: c 291 LEU cc_start: 0.8753 (OUTLIER) cc_final: 0.8552 (tp) REVERT: c 302 ASN cc_start: 0.8973 (t0) cc_final: 0.8691 (t0) REVERT: c 304 THR cc_start: 0.9129 (t) cc_final: 0.8729 (p) REVERT: c 329 ASN cc_start: 0.8878 (m-40) cc_final: 0.8604 (m-40) REVERT: c 344 ASN cc_start: 0.9015 (t0) cc_final: 0.8685 (t0) REVERT: c 357 TYR cc_start: 0.9082 (t80) cc_final: 0.8517 (t80) REVERT: c 386 LEU cc_start: 0.8943 (mm) cc_final: 0.8712 (mm) REVERT: d 10 LYS cc_start: 0.9304 (mtmt) cc_final: 0.9058 (mtmt) REVERT: d 35 GLU cc_start: 0.7606 (pt0) cc_final: 0.7039 (pp20) REVERT: d 39 ASP cc_start: 0.8179 (m-30) cc_final: 0.7967 (m-30) REVERT: d 49 THR cc_start: 0.9271 (p) cc_final: 0.8834 (t) REVERT: d 64 TYR cc_start: 0.8740 (m-10) cc_final: 0.8473 (m-80) REVERT: d 80 ASN cc_start: 0.8076 (t0) cc_final: 0.7379 (t0) REVERT: d 102 GLN cc_start: 0.8532 (OUTLIER) cc_final: 0.8330 (tp40) REVERT: d 113 PHE cc_start: 0.9023 (p90) cc_final: 0.8771 (p90) REVERT: d 129 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7223 (mm-30) REVERT: d 136 GLU cc_start: 0.7121 (OUTLIER) cc_final: 0.6542 (mt-10) REVERT: d 147 GLU cc_start: 0.8038 (mm-30) cc_final: 0.7565 (mm-30) REVERT: d 152 ARG cc_start: 0.8309 (ttm-80) cc_final: 0.8019 (ttm-80) REVERT: d 156 LYS cc_start: 0.9284 (OUTLIER) cc_final: 0.8980 (mptt) REVERT: d 160 GLN cc_start: 0.8559 (mm110) cc_final: 0.8205 (mm110) REVERT: d 166 MET cc_start: 0.8317 (pmm) cc_final: 0.7833 (pmm) REVERT: d 194 GLN cc_start: 0.8710 (pp30) cc_final: 0.8277 (pp30) REVERT: d 219 ASP cc_start: 0.9093 (OUTLIER) cc_final: 0.8767 (t70) REVERT: d 221 LYS cc_start: 0.9320 (mmtm) cc_final: 0.9055 (mmtm) REVERT: d 232 LYS cc_start: 0.9055 (mmmm) cc_final: 0.8525 (mmmm) REVERT: d 251 LYS cc_start: 0.8711 (tppp) cc_final: 0.8450 (tptp) REVERT: d 262 LYS cc_start: 0.9062 (mmmt) cc_final: 0.8399 (mmmt) REVERT: d 270 GLU cc_start: 0.8532 (mm-30) cc_final: 0.8200 (mm-30) REVERT: d 274 GLU cc_start: 0.8022 (tm-30) cc_final: 0.7412 (tm-30) REVERT: d 276 LYS cc_start: 0.8993 (mtmm) cc_final: 0.8686 (mtmm) REVERT: d 278 ARG cc_start: 0.8413 (mtm110) cc_final: 0.7994 (ttm170) REVERT: d 287 ASP cc_start: 0.8515 (p0) cc_final: 0.8212 (p0) REVERT: d 297 LEU cc_start: 0.8621 (mt) cc_final: 0.8376 (mm) REVERT: d 302 ASN cc_start: 0.8635 (t0) cc_final: 0.8307 (t0) REVERT: d 336 TRP cc_start: 0.9075 (m-90) cc_final: 0.8562 (m-90) REVERT: d 339 GLU cc_start: 0.7856 (mm-30) cc_final: 0.6766 (mm-30) REVERT: d 340 SER cc_start: 0.8550 (t) cc_final: 0.8330 (p) REVERT: d 348 TRP cc_start: 0.8619 (m100) cc_final: 0.8381 (m100) outliers start: 256 outliers final: 195 residues processed: 1594 average time/residue: 0.1998 time to fit residues: 497.8295 Evaluate side-chains 1697 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 232 poor density : 1465 time to evaluate : 1.086 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 47 ILE Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 134 ASN Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 205 GLN Chi-restraints excluded: chain A residue 221 LYS Chi-restraints excluded: chain A residue 223 GLN Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 241 PHE Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 346 THR Chi-restraints excluded: chain A residue 347 LEU Chi-restraints excluded: chain A residue 366 PHE Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 382 LYS Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain A residue 396 THR Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 441 HIS Chi-restraints excluded: chain B residue 10 LYS Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 70 SER Chi-restraints excluded: chain B residue 77 GLN Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 101 THR Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 197 LYS Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 242 GLU Chi-restraints excluded: chain B residue 264 LEU Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain B residue 292 SER Chi-restraints excluded: chain B residue 294 THR Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 302 CYS Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain B residue 438 PHE Chi-restraints excluded: chain C residue 27 VAL Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 54 LYS Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 102 GLN Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 144 SER Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain C residue 175 ASP Chi-restraints excluded: chain C residue 206 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 236 GLN Chi-restraints excluded: chain C residue 243 ARG Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 255 VAL Chi-restraints excluded: chain C residue 289 THR Chi-restraints excluded: chain C residue 298 SER Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 318 THR Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 369 GLN Chi-restraints excluded: chain C residue 382 LYS Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 394 GLN Chi-restraints excluded: chain C residue 438 PHE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 34 VAL Chi-restraints excluded: chain D residue 50 LYS Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 71 LYS Chi-restraints excluded: chain D residue 82 THR Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 167 LEU Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 331 ILE Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 371 CYS Chi-restraints excluded: chain D residue 382 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain D residue 441 HIS Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 193 VAL Chi-restraints excluded: chain P residue 197 ASN Chi-restraints excluded: chain P residue 227 VAL Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 123 ASN Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 158 ILE Chi-restraints excluded: chain Q residue 168 GLN Chi-restraints excluded: chain Q residue 170 MET Chi-restraints excluded: chain Q residue 188 TRP Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 242 VAL Chi-restraints excluded: chain Q residue 251 VAL Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 216 ILE Chi-restraints excluded: chain R residue 220 LYS Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 103 ARG Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 105 CYS Chi-restraints excluded: chain S residue 113 THR Chi-restraints excluded: chain S residue 176 GLN Chi-restraints excluded: chain S residue 178 THR Chi-restraints excluded: chain S residue 201 THR Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain S residue 250 THR Chi-restraints excluded: chain S residue 251 VAL Chi-restraints excluded: chain a residue 19 CYS Chi-restraints excluded: chain a residue 35 GLU Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 47 ILE Chi-restraints excluded: chain a residue 55 LEU Chi-restraints excluded: chain a residue 74 LYS Chi-restraints excluded: chain a residue 121 THR Chi-restraints excluded: chain a residue 124 VAL Chi-restraints excluded: chain a residue 147 GLU Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 166 MET Chi-restraints excluded: chain a residue 179 SER Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 228 ILE Chi-restraints excluded: chain a residue 246 ASP Chi-restraints excluded: chain a residue 275 HIS Chi-restraints excluded: chain a residue 284 LEU Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 310 ARG Chi-restraints excluded: chain a residue 315 ASN Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain b residue 60 VAL Chi-restraints excluded: chain b residue 99 ILE Chi-restraints excluded: chain b residue 119 ARG Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 177 LEU Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 187 ILE Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 226 TYR Chi-restraints excluded: chain b residue 240 LEU Chi-restraints excluded: chain b residue 246 ASP Chi-restraints excluded: chain b residue 253 HIS Chi-restraints excluded: chain b residue 266 THR Chi-restraints excluded: chain b residue 273 VAL Chi-restraints excluded: chain b residue 279 THR Chi-restraints excluded: chain b residue 304 THR Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 360 TYR Chi-restraints excluded: chain b residue 362 LEU Chi-restraints excluded: chain c residue 11 LEU Chi-restraints excluded: chain c residue 16 ILE Chi-restraints excluded: chain c residue 27 CYS Chi-restraints excluded: chain c residue 44 VAL Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 124 VAL Chi-restraints excluded: chain c residue 143 GLU Chi-restraints excluded: chain c residue 171 LEU Chi-restraints excluded: chain c residue 187 ILE Chi-restraints excluded: chain c residue 196 LYS Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 247 THR Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 263 CYS Chi-restraints excluded: chain c residue 281 ILE Chi-restraints excluded: chain c residue 291 LEU Chi-restraints excluded: chain c residue 293 THR Chi-restraints excluded: chain c residue 299 SER Chi-restraints excluded: chain c residue 309 GLU Chi-restraints excluded: chain c residue 310 ARG Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 324 GLU Chi-restraints excluded: chain c residue 360 TYR Chi-restraints excluded: chain c residue 385 LEU Chi-restraints excluded: chain c residue 398 LYS Chi-restraints excluded: chain c residue 399 LEU Chi-restraints excluded: chain d residue 9 TYR Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 62 LEU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 136 GLU Chi-restraints excluded: chain d residue 143 GLU Chi-restraints excluded: chain d residue 156 LYS Chi-restraints excluded: chain d residue 178 LEU Chi-restraints excluded: chain d residue 200 LYS Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 219 ASP Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 234 VAL Chi-restraints excluded: chain d residue 263 CYS Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 293 THR Chi-restraints excluded: chain d residue 315 ASN Chi-restraints excluded: chain d residue 383 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 404 random chunks: chunk 188 optimal weight: 10.0000 chunk 339 optimal weight: 5.9990 chunk 73 optimal weight: 3.9990 chunk 162 optimal weight: 4.9990 chunk 195 optimal weight: 0.0170 chunk 159 optimal weight: 3.9990 chunk 367 optimal weight: 3.9990 chunk 311 optimal weight: 10.0000 chunk 281 optimal weight: 8.9990 chunk 346 optimal weight: 8.9990 chunk 321 optimal weight: 5.9990 overall best weight: 3.4026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 183 HIS A 223 GLN ** A 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 219 ASN ** D 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 147 GLN ** Q 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 176 GLN ** S 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 346 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 120 HIS c 8 GLN ** c 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 285 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3480 r_free = 0.3480 target = 0.100093 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3130 r_free = 0.3130 target = 0.080786 restraints weight = 79320.086| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3182 r_free = 0.3182 target = 0.084039 restraints weight = 35613.785| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3218 r_free = 0.3218 target = 0.086212 restraints weight = 19953.334| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3242 r_free = 0.3242 target = 0.087645 restraints weight = 12697.821| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3257 r_free = 0.3257 target = 0.088542 restraints weight = 8927.387| |-----------------------------------------------------------------------------| r_work (final): 0.3233 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8039 moved from start: 0.5445 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 32754 Z= 0.232 Angle : 0.873 14.129 44704 Z= 0.441 Chirality : 0.052 0.310 5000 Planarity : 0.006 0.083 5720 Dihedral : 7.230 70.297 4803 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 20.90 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.68 % Favored : 93.27 % Rotamer: Outliers : 6.92 % Allowed : 34.00 % Favored : 59.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.55 (0.13), residues: 4054 helix: 0.13 (0.23), residues: 470 sheet: -0.95 (0.15), residues: 1075 loop : -1.31 (0.12), residues: 2509 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG c 242 TYR 0.048 0.003 TYR P 163 PHE 0.038 0.002 PHE a 113 TRP 0.091 0.003 TRP R 244 HIS 0.014 0.001 HIS a 167 Details of bonding type rmsd/Z covalent geometry : bond 0.00498 / 0.23 (32680) covalent geometry : angle 0.86409 / 0.44 (44542) SS BOND : bond 0.00462 / 0.31 ( 60) SS BOND : angle 1.89157 / 1.28 ( 120) hydrogen bonds : bond 0.04016 / 2.67 ( 1180) hydrogen bonds : angle 6.31614 / 4.36 ( 3048) link_BETA1-4 : bond 0.00824 / 0.40 ( 8) link_BETA1-4 : angle 2.78064 / 1.68 ( 24) link_NAG-ASN : bond 0.00286 / 0.15 ( 6) link_NAG-ASN : angle 3.54964 / 1.82 ( 18) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8108 Ramachandran restraints generated. 4054 Oldfield, 0 Emsley, 4054 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1734 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 241 poor density : 1493 time to evaluate : 1.233 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.8712 (mmtp) cc_final: 0.8411 (mmtp) REVERT: A 15 TYR cc_start: 0.8598 (t80) cc_final: 0.8079 (t80) REVERT: A 20 GLU cc_start: 0.7557 (mm-30) cc_final: 0.7206 (mm-30) REVERT: A 37 ARG cc_start: 0.8890 (mtm-85) cc_final: 0.8138 (mtm-85) REVERT: A 51 TYR cc_start: 0.8130 (p90) cc_final: 0.7548 (p90) REVERT: A 75 ASP cc_start: 0.8428 (m-30) cc_final: 0.7891 (m-30) REVERT: A 77 GLN cc_start: 0.8774 (mm-40) cc_final: 0.8336 (mm110) REVERT: A 79 GLN cc_start: 0.8284 (tm-30) cc_final: 0.7911 (tm-30) REVERT: A 105 GLU cc_start: 0.7356 (mt-10) cc_final: 0.6944 (mt-10) REVERT: A 120 LYS cc_start: 0.8747 (mttp) cc_final: 0.8537 (mttp) REVERT: A 132 MET cc_start: 0.7978 (tpp) cc_final: 0.7757 (tpp) REVERT: A 143 ARG cc_start: 0.7519 (ttp80) cc_final: 0.6845 (ptt90) REVERT: A 146 ASP cc_start: 0.8405 (m-30) cc_final: 0.8124 (m-30) REVERT: A 177 LYS cc_start: 0.8871 (mmmm) cc_final: 0.8495 (mmmm) REVERT: A 188 TYR cc_start: 0.8996 (t80) cc_final: 0.8665 (t80) REVERT: A 197 LYS cc_start: 0.8779 (mmmm) cc_final: 0.8310 (mmmm) REVERT: A 205 GLN cc_start: 0.7951 (OUTLIER) cc_final: 0.7716 (mp10) REVERT: A 217 ASN cc_start: 0.8729 (t0) cc_final: 0.7780 (t0) REVERT: A 219 ASN cc_start: 0.8954 (t0) cc_final: 0.8573 (t0) REVERT: A 268 ARG cc_start: 0.8023 (ptt90) cc_final: 0.7151 (ptt90) REVERT: A 270 GLU cc_start: 0.7605 (mt-10) cc_final: 0.6325 (mt-10) REVERT: A 293 GLU cc_start: 0.8105 (tm-30) cc_final: 0.7573 (tm-30) REVERT: A 299 ASP cc_start: 0.8194 (t0) cc_final: 0.6350 (t0) REVERT: A 311 SER cc_start: 0.8727 (p) cc_final: 0.7824 (t) REVERT: A 322 LYS cc_start: 0.8753 (mmtm) cc_final: 0.8398 (mmtm) REVERT: A 339 VAL cc_start: 0.9087 (m) cc_final: 0.8824 (p) REVERT: A 342 GLU cc_start: 0.8554 (mp0) cc_final: 0.8057 (mp0) REVERT: A 382 LYS cc_start: 0.9119 (OUTLIER) cc_final: 0.8880 (mmmm) REVERT: A 387 HIS cc_start: 0.8638 (m-70) cc_final: 0.7691 (m-70) REVERT: A 394 GLN cc_start: 0.8999 (mm-40) cc_final: 0.8668 (mm-40) REVERT: A 434 LEU cc_start: 0.7615 (OUTLIER) cc_final: 0.7261 (tm) REVERT: B 9 ASN cc_start: 0.9042 (t0) cc_final: 0.8529 (t0) REVERT: B 16 LYS cc_start: 0.8715 (OUTLIER) cc_final: 0.8366 (mmmm) REVERT: B 28 HIS cc_start: 0.7554 (t70) cc_final: 0.6550 (t-170) REVERT: B 47 ILE cc_start: 0.8940 (mm) cc_final: 0.8661 (mp) REVERT: B 50 LYS cc_start: 0.7705 (ttpp) cc_final: 0.7214 (ttpp) REVERT: B 75 ASP cc_start: 0.8428 (m-30) cc_final: 0.8145 (m-30) REVERT: B 77 GLN cc_start: 0.8749 (OUTLIER) cc_final: 0.8474 (mp10) REVERT: B 85 TYR cc_start: 0.8936 (t80) cc_final: 0.8724 (t80) REVERT: B 97 ASP cc_start: 0.8280 (p0) cc_final: 0.7880 (p0) REVERT: B 105 GLU cc_start: 0.7978 (pt0) cc_final: 0.7654 (pt0) REVERT: B 120 LYS cc_start: 0.8934 (mtmm) cc_final: 0.8633 (mtmm) REVERT: B 130 GLN cc_start: 0.7949 (pp30) cc_final: 0.7057 (pp30) REVERT: B 157 ILE cc_start: 0.9286 (mp) cc_final: 0.8637 (tp) REVERT: B 161 LYS cc_start: 0.9273 (tppt) cc_final: 0.9015 (tppt) REVERT: B 184 GLU cc_start: 0.8242 (pm20) cc_final: 0.7969 (mp0) REVERT: B 197 LYS cc_start: 0.8849 (OUTLIER) cc_final: 0.8589 (mptt) REVERT: B 218 THR cc_start: 0.8969 (p) cc_final: 0.8596 (p) REVERT: B 222 LEU cc_start: 0.9064 (OUTLIER) cc_final: 0.8733 (mt) REVERT: B 242 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.7424 (mp0) REVERT: B 243 ARG cc_start: 0.9139 (tmm-80) cc_final: 0.8291 (ttt90) REVERT: B 246 ARG cc_start: 0.8661 (mtm110) cc_final: 0.8241 (mtm110) REVERT: B 268 ARG cc_start: 0.8647 (ptp90) cc_final: 0.7987 (ptp90) REVERT: B 285 ASP cc_start: 0.8810 (m-30) cc_final: 0.8525 (m-30) REVERT: B 292 SER cc_start: 0.9128 (OUTLIER) cc_final: 0.8580 (p) REVERT: B 293 GLU cc_start: 0.8342 (mm-30) cc_final: 0.8089 (mm-30) REVERT: B 322 LYS cc_start: 0.9040 (OUTLIER) cc_final: 0.8696 (tmmm) REVERT: B 328 ASN cc_start: 0.9087 (t0) cc_final: 0.8867 (t0) REVERT: B 339 VAL cc_start: 0.8246 (t) cc_final: 0.7797 (m) REVERT: B 341 LYS cc_start: 0.9057 (ttmm) cc_final: 0.8855 (mttm) REVERT: B 342 GLU cc_start: 0.8776 (mp0) cc_final: 0.8435 (mp0) REVERT: B 343 ASN cc_start: 0.8491 (m-40) cc_final: 0.7875 (m-40) REVERT: B 378 LYS cc_start: 0.8334 (mmmm) cc_final: 0.8046 (mmmm) REVERT: B 394 GLN cc_start: 0.8919 (mm-40) cc_final: 0.8215 (mm-40) REVERT: B 399 PHE cc_start: 0.8236 (t80) cc_final: 0.8020 (t80) REVERT: B 421 PHE cc_start: 0.8230 (m-80) cc_final: 0.7867 (t80) REVERT: B 438 PHE cc_start: 0.7480 (OUTLIER) cc_final: 0.6819 (m-80) REVERT: C 7 MET cc_start: 0.8458 (tmm) cc_final: 0.8169 (tmm) REVERT: C 36 THR cc_start: 0.9050 (t) cc_final: 0.8746 (p) REVERT: C 43 ASN cc_start: 0.8871 (p0) cc_final: 0.8356 (p0) REVERT: C 50 LYS cc_start: 0.8682 (tttt) cc_final: 0.8108 (tttt) REVERT: C 55 VAL cc_start: 0.8768 (OUTLIER) cc_final: 0.8508 (m) REVERT: C 57 SER cc_start: 0.8835 (p) cc_final: 0.8557 (p) REVERT: C 75 ASP cc_start: 0.8599 (OUTLIER) cc_final: 0.8175 (t0) REVERT: C 77 GLN cc_start: 0.8748 (mm110) cc_final: 0.8288 (mm110) REVERT: C 99 GLU cc_start: 0.8956 (tp30) cc_final: 0.8697 (tp30) REVERT: C 102 GLN cc_start: 0.8615 (OUTLIER) cc_final: 0.8310 (tp-100) REVERT: C 105 GLU cc_start: 0.8127 (pt0) cc_final: 0.7511 (pt0) REVERT: C 109 GLU cc_start: 0.8350 (tm-30) cc_final: 0.7868 (tm-30) REVERT: C 133 VAL cc_start: 0.9332 (t) cc_final: 0.8966 (p) REVERT: C 142 TRP cc_start: 0.7705 (m100) cc_final: 0.7407 (m100) REVERT: C 143 ARG cc_start: 0.8489 (mtm110) cc_final: 0.7818 (ttp80) REVERT: C 193 TYR cc_start: 0.8865 (t80) cc_final: 0.8546 (t80) REVERT: C 197 LYS cc_start: 0.8683 (tppt) cc_final: 0.8181 (tppt) REVERT: C 204 LEU cc_start: 0.8976 (tp) cc_final: 0.8622 (tp) REVERT: C 213 ASP cc_start: 0.7481 (p0) cc_final: 0.7043 (p0) REVERT: C 217 ASN cc_start: 0.8050 (p0) cc_final: 0.7315 (p0) REVERT: C 242 GLU cc_start: 0.8505 (mm-30) cc_final: 0.7962 (mm-30) REVERT: C 280 SER cc_start: 0.8388 (m) cc_final: 0.7929 (p) REVERT: C 290 ARG cc_start: 0.8572 (mmm-85) cc_final: 0.8285 (mmm-85) REVERT: C 293 GLU cc_start: 0.8625 (pm20) cc_final: 0.8414 (pm20) REVERT: C 299 ASP cc_start: 0.8037 (t0) cc_final: 0.7636 (t0) REVERT: C 305 THR cc_start: 0.8998 (p) cc_final: 0.8778 (t) REVERT: C 311 SER cc_start: 0.8969 (m) cc_final: 0.8332 (p) REVERT: C 366 PHE cc_start: 0.8904 (p90) cc_final: 0.8094 (p90) REVERT: C 370 VAL cc_start: 0.8660 (t) cc_final: 0.8288 (p) REVERT: C 382 LYS cc_start: 0.9106 (OUTLIER) cc_final: 0.8751 (tppp) REVERT: C 388 ILE cc_start: 0.8871 (OUTLIER) cc_final: 0.8637 (mm) REVERT: C 394 GLN cc_start: 0.8515 (OUTLIER) cc_final: 0.8099 (tp-100) REVERT: C 438 PHE cc_start: 0.8474 (OUTLIER) cc_final: 0.8046 (m-10) REVERT: D 9 ASN cc_start: 0.8979 (t0) cc_final: 0.8458 (t0) REVERT: D 21 ARG cc_start: 0.8992 (mtp-110) cc_final: 0.8168 (mtp-110) REVERT: D 30 GLN cc_start: 0.8487 (mm110) cc_final: 0.8151 (mm110) REVERT: D 32 GLN cc_start: 0.8531 (tp40) cc_final: 0.7477 (tp40) REVERT: D 57 SER cc_start: 0.8761 (p) cc_final: 0.8308 (p) REVERT: D 112 GLU cc_start: 0.8588 (mp0) cc_final: 0.8365 (mp0) REVERT: D 116 ILE cc_start: 0.9237 (mm) cc_final: 0.8937 (tp) REVERT: D 120 LYS cc_start: 0.8522 (mtmm) cc_final: 0.8031 (mtmm) REVERT: D 123 LYS cc_start: 0.9034 (ttmm) cc_final: 0.8638 (ttmm) REVERT: D 156 LYS cc_start: 0.8788 (tttp) cc_final: 0.8432 (tttp) REVERT: D 157 ILE cc_start: 0.9475 (mp) cc_final: 0.9137 (tp) REVERT: D 159 ASP cc_start: 0.7448 (t0) cc_final: 0.6856 (t0) REVERT: D 161 LYS cc_start: 0.8737 (mtmm) cc_final: 0.8400 (mtmm) REVERT: D 189 ASP cc_start: 0.8394 (t0) cc_final: 0.8104 (t0) REVERT: D 192 GLU cc_start: 0.8318 (mm-30) cc_final: 0.7855 (mm-30) REVERT: D 197 LYS cc_start: 0.8856 (mmtt) cc_final: 0.8526 (mmtt) REVERT: D 223 GLN cc_start: 0.8637 (mp10) cc_final: 0.7983 (mp10) REVERT: D 235 THR cc_start: 0.8323 (t) cc_final: 0.7875 (t) REVERT: D 246 ARG cc_start: 0.8474 (mtm180) cc_final: 0.8073 (mtm180) REVERT: D 277 ILE cc_start: 0.9063 (mm) cc_final: 0.8815 (mm) REVERT: D 301 GLU cc_start: 0.8011 (tm-30) cc_final: 0.7630 (tm-30) REVERT: D 303 LYS cc_start: 0.9036 (ttpt) cc_final: 0.8750 (ttpt) REVERT: D 344 ASP cc_start: 0.7678 (p0) cc_final: 0.7387 (p0) REVERT: D 387 HIS cc_start: 0.7690 (OUTLIER) cc_final: 0.7247 (p-80) REVERT: D 429 THR cc_start: 0.9203 (t) cc_final: 0.8971 (p) REVERT: P 139 VAL cc_start: 0.8371 (m) cc_final: 0.7996 (p) REVERT: P 159 TYR cc_start: 0.8306 (m-10) cc_final: 0.8016 (m-10) REVERT: P 170 MET cc_start: 0.8698 (ptp) cc_final: 0.8180 (ptp) REVERT: P 188 TRP cc_start: 0.8342 (t60) cc_final: 0.8063 (t60) REVERT: P 197 ASN cc_start: 0.7983 (OUTLIER) cc_final: 0.7503 (t0) REVERT: P 199 ARG cc_start: 0.8697 (mmm-85) cc_final: 0.8086 (mmm-85) REVERT: P 214 ARG cc_start: 0.7759 (mtp180) cc_final: 0.7136 (mtm-85) REVERT: Q 132 ARG cc_start: 0.8533 (mtm-85) cc_final: 0.8280 (ttp-170) REVERT: Q 160 ASP cc_start: 0.8750 (m-30) cc_final: 0.8218 (t70) REVERT: Q 168 GLN cc_start: 0.8373 (OUTLIER) cc_final: 0.7901 (tp-100) REVERT: Q 189 HIS cc_start: 0.8739 (t-90) cc_final: 0.8500 (t-90) REVERT: R 106 MET cc_start: 0.6646 (mmm) cc_final: 0.5951 (mmm) REVERT: R 147 GLN cc_start: 0.9188 (mp10) cc_final: 0.8900 (pp30) REVERT: R 154 LYS cc_start: 0.8821 (tppt) cc_final: 0.8489 (tppt) REVERT: R 159 TYR cc_start: 0.8597 (m-80) cc_final: 0.8187 (m-80) REVERT: R 167 PRO cc_start: 0.9045 (Cg_exo) cc_final: 0.8653 (Cg_endo) REVERT: R 171 LYS cc_start: 0.8652 (ptpt) cc_final: 0.8287 (ptpt) REVERT: R 176 GLN cc_start: 0.8891 (pp30) cc_final: 0.8556 (pp30) REVERT: R 177 TYR cc_start: 0.8501 (p90) cc_final: 0.7784 (p90) REVERT: R 199 ARG cc_start: 0.8737 (mmt-90) cc_final: 0.8181 (tpp-160) REVERT: R 244 TRP cc_start: 0.8816 (m-10) cc_final: 0.8582 (m-10) REVERT: R 247 LYS cc_start: 0.9229 (mmmm) cc_final: 0.8677 (mmmm) REVERT: S 112 LYS cc_start: 0.8815 (mtmp) cc_final: 0.8226 (mtmp) REVERT: a 5 HIS cc_start: 0.8745 (m90) cc_final: 0.8280 (m-70) REVERT: a 8 GLN cc_start: 0.9287 (tp40) cc_final: 0.8756 (tp-100) REVERT: a 13 ARG cc_start: 0.8992 (ttp-170) cc_final: 0.8431 (ttp-110) REVERT: a 31 ILE cc_start: 0.9133 (mm) cc_final: 0.8872 (mm) REVERT: a 35 GLU cc_start: 0.6071 (OUTLIER) cc_final: 0.5643 (tm-30) REVERT: a 46 ARG cc_start: 0.8785 (tmm-80) cc_final: 0.8294 (tmm-80) REVERT: a 48 GLN cc_start: 0.8263 (tt0) cc_final: 0.7944 (tt0) REVERT: a 49 THR cc_start: 0.8895 (t) cc_final: 0.8459 (p) REVERT: a 67 PHE cc_start: 0.7820 (p90) cc_final: 0.7312 (p90) REVERT: a 68 MET cc_start: 0.7679 (mmm) cc_final: 0.6756 (mmm) REVERT: a 69 ASN cc_start: 0.8335 (m110) cc_final: 0.7507 (m-40) REVERT: a 73 GLN cc_start: 0.8419 (mt0) cc_final: 0.8183 (tp40) REVERT: a 74 LYS cc_start: 0.7718 (OUTLIER) cc_final: 0.7051 (ptpp) REVERT: a 100 LEU cc_start: 0.8990 (tp) cc_final: 0.8481 (tt) REVERT: a 119 ARG cc_start: 0.8463 (mmp80) cc_final: 0.8161 (mmp80) REVERT: a 137 LYS cc_start: 0.8971 (mmtm) cc_final: 0.8579 (mmtm) REVERT: a 138 TYR cc_start: 0.9027 (p90) cc_final: 0.8270 (p90) REVERT: a 143 GLU cc_start: 0.8453 (pm20) cc_final: 0.7972 (mm-30) REVERT: a 147 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7426 (tm-30) REVERT: a 148 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8856 (pp) REVERT: a 156 LYS cc_start: 0.9088 (mmtm) cc_final: 0.8840 (mmtm) REVERT: a 165 GLU cc_start: 0.7682 (pt0) cc_final: 0.6987 (pt0) REVERT: a 166 MET cc_start: 0.8035 (OUTLIER) cc_final: 0.7368 (ptp) REVERT: a 175 HIS cc_start: 0.9088 (p-80) cc_final: 0.8635 (p-80) REVERT: a 197 TYR cc_start: 0.9135 (p90) cc_final: 0.8712 (p90) REVERT: a 214 THR cc_start: 0.8617 (OUTLIER) cc_final: 0.8140 (t) REVERT: a 231 LYS cc_start: 0.8695 (ptpp) cc_final: 0.8392 (ptpp) REVERT: a 236 ASN cc_start: 0.8724 (p0) cc_final: 0.8234 (p0) REVERT: a 252 LEU cc_start: 0.8176 (mt) cc_final: 0.7693 (mt) REVERT: a 256 PHE cc_start: 0.9093 (m-80) cc_final: 0.8759 (m-80) REVERT: a 260 LYS cc_start: 0.9074 (tppt) cc_final: 0.8770 (tppt) REVERT: a 262 LYS cc_start: 0.8609 (mmmt) cc_final: 0.8081 (mmmm) REVERT: a 270 GLU cc_start: 0.8263 (mm-30) cc_final: 0.7716 (mm-30) REVERT: a 275 HIS cc_start: 0.8952 (OUTLIER) cc_final: 0.8712 (m-70) REVERT: a 302 ASN cc_start: 0.8945 (t0) cc_final: 0.8653 (t0) REVERT: a 318 VAL cc_start: 0.9472 (t) cc_final: 0.9228 (m) REVERT: a 324 GLU cc_start: 0.7525 (tm-30) cc_final: 0.7102 (tm-30) REVERT: a 338 GLN cc_start: 0.8029 (mt0) cc_final: 0.7332 (pt0) REVERT: a 339 GLU cc_start: 0.8068 (mp0) cc_final: 0.7802 (mp0) REVERT: a 342 GLU cc_start: 0.7370 (tp30) cc_final: 0.7061 (tp30) REVERT: a 344 ASN cc_start: 0.8986 (t0) cc_final: 0.8569 (t0) REVERT: a 351 GLU cc_start: 0.8612 (pm20) cc_final: 0.8369 (pm20) REVERT: a 414 CYS cc_start: 0.8630 (t) cc_final: 0.7960 (p) REVERT: b 10 LYS cc_start: 0.9487 (mtmt) cc_final: 0.9163 (mtmm) REVERT: b 35 GLU cc_start: 0.7465 (tm-30) cc_final: 0.7069 (tm-30) REVERT: b 48 GLN cc_start: 0.8800 (tt0) cc_final: 0.8335 (tt0) REVERT: b 64 TYR cc_start: 0.8325 (m-10) cc_final: 0.7906 (m-10) REVERT: b 65 MET cc_start: 0.7926 (ptm) cc_final: 0.7494 (ptm) REVERT: b 66 SER cc_start: 0.8327 (p) cc_final: 0.7580 (t) REVERT: b 67 PHE cc_start: 0.9086 (p90) cc_final: 0.8695 (p90) REVERT: b 73 GLN cc_start: 0.8101 (mm110) cc_final: 0.7461 (tp40) REVERT: b 80 ASN cc_start: 0.8473 (t0) cc_final: 0.7934 (t0) REVERT: b 127 LYS cc_start: 0.8995 (tptp) cc_final: 0.8586 (tptp) REVERT: b 129 GLU cc_start: 0.7979 (pt0) cc_final: 0.6834 (pt0) REVERT: b 136 GLU cc_start: 0.7280 (mt-10) cc_final: 0.6533 (mt-10) REVERT: b 138 TYR cc_start: 0.8582 (p90) cc_final: 0.8138 (p90) REVERT: b 143 GLU cc_start: 0.8430 (tt0) cc_final: 0.8133 (tt0) REVERT: b 152 ARG cc_start: 0.8534 (ttm-80) cc_final: 0.8325 (ttm-80) REVERT: b 165 GLU cc_start: 0.7651 (tp30) cc_final: 0.7249 (tp30) REVERT: b 196 LYS cc_start: 0.9086 (tptp) cc_final: 0.8707 (tptp) REVERT: b 212 ASP cc_start: 0.8828 (m-30) cc_final: 0.8481 (t0) REVERT: b 221 LYS cc_start: 0.9460 (mmmm) cc_final: 0.9108 (mmmm) REVERT: b 235 TYR cc_start: 0.8963 (t80) cc_final: 0.8564 (t80) REVERT: b 266 THR cc_start: 0.8440 (OUTLIER) cc_final: 0.7783 (t) REVERT: b 273 VAL cc_start: 0.9291 (OUTLIER) cc_final: 0.8605 (p) REVERT: b 274 GLU cc_start: 0.7911 (mm-30) cc_final: 0.7500 (mm-30) REVERT: b 296 SER cc_start: 0.8832 (m) cc_final: 0.8556 (t) REVERT: b 324 GLU cc_start: 0.7711 (tm-30) cc_final: 0.7018 (tm-30) REVERT: b 329 ASN cc_start: 0.8955 (m-40) cc_final: 0.8432 (m-40) REVERT: b 333 LYS cc_start: 0.8453 (mtmm) cc_final: 0.8251 (mtmm) REVERT: b 336 TRP cc_start: 0.9090 (m-90) cc_final: 0.8639 (m-10) REVERT: b 358 ASN cc_start: 0.8975 (m-40) cc_final: 0.8713 (m-40) REVERT: b 376 MET cc_start: 0.8077 (ppp) cc_final: 0.7871 (ppp) REVERT: b 388 ARG cc_start: 0.8330 (ttp80) cc_final: 0.7966 (ttp80) REVERT: c 10 LYS cc_start: 0.9478 (mmmm) cc_final: 0.8954 (mmmm) REVERT: c 27 CYS cc_start: 0.5925 (OUTLIER) cc_final: 0.5462 (p) REVERT: c 33 ILE cc_start: 0.9132 (mt) cc_final: 0.8829 (mt) REVERT: c 35 GLU cc_start: 0.7830 (tp30) cc_final: 0.7181 (tp30) REVERT: c 52 MET cc_start: 0.8140 (mpp) cc_final: 0.7890 (mpp) REVERT: c 68 MET cc_start: 0.7359 (mmm) cc_final: 0.7041 (mmm) REVERT: c 69 ASN cc_start: 0.9149 (t0) cc_final: 0.8841 (t0) REVERT: c 71 LYS cc_start: 0.9087 (pttm) cc_final: 0.8849 (pttm) REVERT: c 74 LYS cc_start: 0.9041 (ptmm) cc_final: 0.8778 (ptmm) REVERT: c 136 GLU cc_start: 0.7418 (mt-10) cc_final: 0.7162 (mt-10) REVERT: c 137 LYS cc_start: 0.9152 (mttt) cc_final: 0.8539 (mttt) REVERT: c 147 GLU cc_start: 0.7162 (tp30) cc_final: 0.6708 (tp30) REVERT: c 194 GLN cc_start: 0.8825 (tp-100) cc_final: 0.8250 (tp-100) REVERT: c 221 LYS cc_start: 0.9285 (mmmm) cc_final: 0.8974 (mmmm) REVERT: c 260 LYS cc_start: 0.9128 (tppt) cc_final: 0.8861 (mmmt) REVERT: c 262 LYS cc_start: 0.8827 (mmmt) cc_final: 0.8504 (mmmt) REVERT: c 270 GLU cc_start: 0.8246 (mm-30) cc_final: 0.7975 (mm-30) REVERT: c 302 ASN cc_start: 0.8974 (t0) cc_final: 0.8731 (t0) REVERT: c 304 THR cc_start: 0.9117 (t) cc_final: 0.8720 (p) REVERT: c 329 ASN cc_start: 0.8875 (m-40) cc_final: 0.8591 (m-40) REVERT: c 338 GLN cc_start: 0.8381 (mt0) cc_final: 0.7943 (mt0) REVERT: c 344 ASN cc_start: 0.9022 (t0) cc_final: 0.8700 (t0) REVERT: c 357 TYR cc_start: 0.9073 (t80) cc_final: 0.8489 (t80) REVERT: c 386 LEU cc_start: 0.8963 (mm) cc_final: 0.8737 (mm) REVERT: d 6 PHE cc_start: 0.9034 (m-10) cc_final: 0.8488 (m-10) REVERT: d 10 LYS cc_start: 0.9319 (mtmt) cc_final: 0.9060 (mtmt) REVERT: d 35 GLU cc_start: 0.7610 (pt0) cc_final: 0.7035 (pp20) REVERT: d 49 THR cc_start: 0.9256 (p) cc_final: 0.8817 (t) REVERT: d 64 TYR cc_start: 0.8784 (m-10) cc_final: 0.8490 (m-80) REVERT: d 67 PHE cc_start: 0.8256 (p90) cc_final: 0.7631 (p90) REVERT: d 68 MET cc_start: 0.8066 (tpp) cc_final: 0.7655 (tpp) REVERT: d 74 LYS cc_start: 0.8911 (ptmm) cc_final: 0.8105 (ttpp) REVERT: d 80 ASN cc_start: 0.8109 (t0) cc_final: 0.7407 (t0) REVERT: d 102 GLN cc_start: 0.8457 (OUTLIER) cc_final: 0.8256 (tp40) REVERT: d 129 GLU cc_start: 0.7914 (mm-30) cc_final: 0.7211 (mm-30) REVERT: d 136 GLU cc_start: 0.7090 (OUTLIER) cc_final: 0.6515 (mt-10) REVERT: d 147 GLU cc_start: 0.8012 (mm-30) cc_final: 0.7552 (mm-30) REVERT: d 152 ARG cc_start: 0.8316 (ttm-80) cc_final: 0.8031 (ttm-80) REVERT: d 156 LYS cc_start: 0.9292 (OUTLIER) cc_final: 0.8998 (mptt) REVERT: d 160 GLN cc_start: 0.8550 (mm110) cc_final: 0.8202 (mm110) REVERT: d 166 MET cc_start: 0.8286 (pmm) cc_final: 0.7841 (pmm) REVERT: d 194 GLN cc_start: 0.8705 (pp30) cc_final: 0.8272 (pp30) REVERT: d 221 LYS cc_start: 0.9330 (mmtm) cc_final: 0.9041 (mmtm) REVERT: d 232 LYS cc_start: 0.9026 (mmmm) cc_final: 0.8556 (mmmm) REVERT: d 251 LYS cc_start: 0.8712 (tppp) cc_final: 0.8418 (tptp) REVERT: d 262 LYS cc_start: 0.9042 (mmmt) cc_final: 0.8388 (mmmt) REVERT: d 270 GLU cc_start: 0.8550 (mm-30) cc_final: 0.8215 (mm-30) REVERT: d 274 GLU cc_start: 0.8029 (tm-30) cc_final: 0.7401 (tm-30) REVERT: d 276 LYS cc_start: 0.8975 (mtmm) cc_final: 0.8667 (mtmm) REVERT: d 278 ARG cc_start: 0.8435 (mtm110) cc_final: 0.7955 (ttm170) REVERT: d 287 ASP cc_start: 0.8531 (p0) cc_final: 0.8190 (p0) REVERT: d 297 LEU cc_start: 0.8605 (mt) cc_final: 0.8375 (mm) REVERT: d 302 ASN cc_start: 0.8644 (t0) cc_final: 0.8330 (t0) REVERT: d 324 GLU cc_start: 0.8116 (tt0) cc_final: 0.7535 (tt0) REVERT: d 336 TRP cc_start: 0.9062 (m-90) cc_final: 0.8556 (m-90) REVERT: d 339 GLU cc_start: 0.7794 (mm-30) cc_final: 0.6916 (mm-30) REVERT: d 340 SER cc_start: 0.8567 (t) cc_final: 0.8350 (p) REVERT: d 348 TRP cc_start: 0.8644 (m100) cc_final: 0.8413 (m100) outliers start: 241 outliers final: 196 residues processed: 1593 average time/residue: 0.1953 time to fit residues: 488.1155 Evaluate side-chains 1699 residues out of total 3482 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 230 poor density : 1469 time to evaluate : 0.995 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 47 ILE Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 134 ASN Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 183 HIS Chi-restraints excluded: chain A residue 205 GLN Chi-restraints excluded: chain A residue 223 GLN Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 241 PHE Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 346 THR Chi-restraints excluded: chain A residue 347 LEU Chi-restraints excluded: chain A residue 366 PHE Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 382 LYS Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain A residue 396 THR Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 441 HIS Chi-restraints excluded: chain B residue 10 LYS Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 70 SER Chi-restraints excluded: chain B residue 77 GLN Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 101 THR Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 197 LYS Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 242 GLU Chi-restraints excluded: chain B residue 252 LEU Chi-restraints excluded: chain B residue 264 LEU Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain B residue 292 SER Chi-restraints excluded: chain B residue 294 THR Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 302 CYS Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 370 VAL Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain B residue 438 PHE Chi-restraints excluded: chain C residue 27 VAL Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 54 LYS Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 102 GLN Chi-restraints excluded: chain C residue 117 ASP Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 144 SER Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain C residue 161 LYS Chi-restraints excluded: chain C residue 175 ASP Chi-restraints excluded: chain C residue 206 SER Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 236 GLN Chi-restraints excluded: chain C residue 243 ARG Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 255 VAL Chi-restraints excluded: chain C residue 289 THR Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 318 THR Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 369 GLN Chi-restraints excluded: chain C residue 382 LYS Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 394 GLN Chi-restraints excluded: chain C residue 438 PHE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 34 VAL Chi-restraints excluded: chain D residue 50 LYS Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 82 THR Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 105 GLU Chi-restraints excluded: chain D residue 109 GLU Chi-restraints excluded: chain D residue 167 LEU Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 268 ARG Chi-restraints excluded: chain D residue 331 ILE Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 371 CYS Chi-restraints excluded: chain D residue 382 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain D residue 441 HIS Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 166 VAL Chi-restraints excluded: chain P residue 193 VAL Chi-restraints excluded: chain P residue 197 ASN Chi-restraints excluded: chain P residue 227 VAL Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 158 ILE Chi-restraints excluded: chain Q residue 168 GLN Chi-restraints excluded: chain Q residue 170 MET Chi-restraints excluded: chain Q residue 188 TRP Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 242 VAL Chi-restraints excluded: chain Q residue 251 VAL Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 153 LEU Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 216 ILE Chi-restraints excluded: chain R residue 220 LYS Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 103 ARG Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 113 THR Chi-restraints excluded: chain S residue 176 GLN Chi-restraints excluded: chain S residue 201 THR Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain S residue 251 VAL Chi-restraints excluded: chain a residue 19 CYS Chi-restraints excluded: chain a residue 35 GLU Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 47 ILE Chi-restraints excluded: chain a residue 55 LEU Chi-restraints excluded: chain a residue 74 LYS Chi-restraints excluded: chain a residue 121 THR Chi-restraints excluded: chain a residue 124 VAL Chi-restraints excluded: chain a residue 147 GLU Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 166 MET Chi-restraints excluded: chain a residue 179 SER Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 228 ILE Chi-restraints excluded: chain a residue 246 ASP Chi-restraints excluded: chain a residue 273 VAL Chi-restraints excluded: chain a residue 275 HIS Chi-restraints excluded: chain a residue 276 LYS Chi-restraints excluded: chain a residue 284 LEU Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 310 ARG Chi-restraints excluded: chain a residue 315 ASN Chi-restraints excluded: chain a residue 323 LEU Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain b residue 34 GLU Chi-restraints excluded: chain b residue 60 VAL Chi-restraints excluded: chain b residue 99 ILE Chi-restraints excluded: chain b residue 119 ARG Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 177 LEU Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 187 ILE Chi-restraints excluded: chain b residue 215 THR Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 226 TYR Chi-restraints excluded: chain b residue 240 LEU Chi-restraints excluded: chain b residue 246 ASP Chi-restraints excluded: chain b residue 253 HIS Chi-restraints excluded: chain b residue 266 THR Chi-restraints excluded: chain b residue 273 VAL Chi-restraints excluded: chain b residue 294 THR Chi-restraints excluded: chain b residue 304 THR Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 360 TYR Chi-restraints excluded: chain c residue 11 LEU Chi-restraints excluded: chain c residue 16 ILE Chi-restraints excluded: chain c residue 27 CYS Chi-restraints excluded: chain c residue 44 VAL Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 124 VAL Chi-restraints excluded: chain c residue 143 GLU Chi-restraints excluded: chain c residue 171 LEU Chi-restraints excluded: chain c residue 187 ILE Chi-restraints excluded: chain c residue 196 LYS Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 247 THR Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 263 CYS Chi-restraints excluded: chain c residue 281 ILE Chi-restraints excluded: chain c residue 293 THR Chi-restraints excluded: chain c residue 299 SER Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 324 GLU Chi-restraints excluded: chain c residue 385 LEU Chi-restraints excluded: chain c residue 398 LYS Chi-restraints excluded: chain c residue 399 LEU Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 62 LEU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 136 GLU Chi-restraints excluded: chain d residue 143 GLU Chi-restraints excluded: chain d residue 156 LYS Chi-restraints excluded: chain d residue 178 LEU Chi-restraints excluded: chain d residue 200 LYS Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 219 ASP Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 234 VAL Chi-restraints excluded: chain d residue 263 CYS Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 315 ASN Chi-restraints excluded: chain d residue 383 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 404 random chunks: chunk 61 optimal weight: 3.9990 chunk 49 optimal weight: 0.9990 chunk 383 optimal weight: 7.9990 chunk 183 optimal weight: 9.9990 chunk 330 optimal weight: 2.9990 chunk 372 optimal weight: 7.9990 chunk 242 optimal weight: 0.0040 chunk 88 optimal weight: 10.0000 chunk 35 optimal weight: 9.9990 chunk 209 optimal weight: 0.0970 chunk 64 optimal weight: 4.9990 overall best weight: 1.6196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 100 ASN A 183 HIS A 223 GLN ** A 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 217 ASN ** C 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 219 ASN ** Q 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 176 GLN ** S 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 346 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 120 HIS c 8 GLN ** c 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 HIS d 175 HIS ** d 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3515 r_free = 0.3515 target = 0.102031 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3167 r_free = 0.3167 target = 0.082559 restraints weight = 78594.398| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3219 r_free = 0.3219 target = 0.085890 restraints weight = 35268.662| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.088088 restraints weight = 19721.062| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3278 r_free = 0.3278 target = 0.089528 restraints weight = 12503.917| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3294 r_free = 0.3294 target = 0.090475 restraints weight = 8795.675| |-----------------------------------------------------------------------------| r_work (final): 0.3283 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8003 moved from start: 0.5535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 32754 Z= 0.173 Angle : 0.877 16.394 44704 Z= 0.438 Chirality : 0.051 0.333 5000 Planarity : 0.006 0.082 5720 Dihedral : 7.148 70.933 4803 Min Nonbonded Distance : 2.238 Molprobity Statistics. All-atom Clashscore : 19.20 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.68 % Favored : 93.27 % Rotamer: Outliers : 6.40 % Allowed : 35.07 % Favored : 58.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.57 (0.13), residues: 4054 helix: 0.06 (0.23), residues: 470 sheet: -1.04 (0.15), residues: 1126 loop : -1.27 (0.12), residues: 2458 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG B 268 TYR 0.042 0.002 TYR P 163 PHE 0.036 0.002 PHE a 113 TRP 0.076 0.003 TRP R 244 HIS 0.022 0.001 HIS d 95 Details of bonding type rmsd/Z covalent geometry : bond 0.00393 / 0.17 (32680) covalent geometry : angle 0.86863 / 0.44 (44542) SS BOND : bond 0.00366 / 0.24 ( 60) SS BOND : angle 1.71909 / 1.15 ( 120) hydrogen bonds : bond 0.03859 / 2.57 ( 1180) hydrogen bonds : angle 6.28824 / 4.35 ( 3048) link_BETA1-4 : bond 0.00878 / 0.44 ( 8) link_BETA1-4 : angle 2.69823 / 1.62 ( 24) link_NAG-ASN : bond 0.00409 / 0.23 ( 6) link_NAG-ASN : angle 3.48119 / 1.78 ( 18) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9021.02 seconds wall clock time: 155 minutes 22.52 seconds (9322.52 seconds total)