Starting phenix.real_space_refine on Sun Aug 9 04:58:30 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9yb2_72746/08_2026/9yb2_72746.cif Found real_map, /net/cci-nas-00/data/ceres_data/9yb2_72746/08_2026/9yb2_72746.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9yb2_72746/08_2026/9yb2_72746.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9yb2_72746/08_2026/9yb2_72746.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9yb2_72746/08_2026/9yb2_72746.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9yb2_72746/08_2026/9yb2_72746.map" } resolution = 4.1 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= 0.014 sd= 0.079 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 20059 2.51 5 N 5490 2.21 5 O 5926 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 173 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: 31679 Number of models: 1 Model: "" Number of chains: 20 Chain: "C" Number of atoms: 3329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 437, 3329 Classifications: {'peptide': 437} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 407} Chain: "D" Number of atoms: 3329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 437, 3329 Classifications: {'peptide': 437} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 407} Chain: "B" Number of atoms: 3329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 437, 3329 Classifications: {'peptide': 437} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 407} Chain: "A" Number of atoms: 3329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 437, 3329 Classifications: {'peptide': 437} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 407} Chain: "R" Number of atoms: 1230 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1230 Classifications: {'peptide': 159} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 149} 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: "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: "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: "c" Number of atoms: 3301 Number of conformers: 1 Conformer: "" Number of residues, atoms: 420, 3301 Classifications: {'peptide': 420} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 32, 'TRANS': 387} Chain: "d" Number of atoms: 3301 Number of conformers: 1 Conformer: "" Number of residues, atoms: 420, 3301 Classifications: {'peptide': 420} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 32, 'TRANS': 387} Chain: "b" Number of atoms: 3301 Number of conformers: 1 Conformer: "" Number of residues, atoms: 420, 3301 Classifications: {'peptide': 420} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 32, 'TRANS': 387} Chain: "a" Number of atoms: 3301 Number of conformers: 1 Conformer: "" Number of residues, atoms: 420, 3301 Classifications: {'peptide': 420} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 32, 'TRANS': 387} 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: "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: "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: "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: "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 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: "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 Time building chain proxies: 6.40, per 1000 atoms: 0.20 Number of scatterers: 31679 At special positions: 0 Unit cell: (202.16, 174.23, 215.46, 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 5926 8.00 N 5490 7.00 C 20059 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=56, symmetry=0 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=2.04 Simple disulfide: pdb=" SG CYS C 63 " - pdb=" SG CYS C 96 " distance=2.03 Simple disulfide: pdb=" SG CYS C 68 " - pdb=" SG CYS C 78 " distance=2.03 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=2.02 Simple disulfide: pdb=" SG CYS C 329 " - pdb=" SG CYS C 371 " distance=2.03 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=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS B 49 " - pdb=" SG CYS B 114 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS B 68 " - pdb=" SG CYS B 78 " distance=2.03 Simple disulfide: pdb=" SG CYS B 260 " - pdb=" SG CYS B 272 " distance=2.02 Simple disulfide: pdb=" SG CYS B 302 " - pdb=" SG CYS B 377 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS A 49 " - pdb=" SG CYS A 114 " distance=2.03 Simple disulfide: pdb=" SG CYS A 62 " - pdb=" SG CYS A 94 " distance=2.03 Simple disulfide: pdb=" SG CYS A 63 " - pdb=" SG CYS A 96 " distance=2.03 Simple disulfide: pdb=" SG CYS A 68 " - pdb=" SG CYS A 78 " distance=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS c 19 " - pdb=" SG CYS c 122 " distance=2.03 Simple disulfide: pdb=" SG CYS c 22 " - pdb=" SG CYS c 27 " distance=2.03 Simple disulfide: pdb=" SG CYS c 89 " - pdb=" SG CYS c 103 " distance=2.03 Simple disulfide: pdb=" SG CYS c 150 " - pdb=" SG CYS c 263 " distance=2.03 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 d 19 " - pdb=" SG CYS d 122 " distance=2.03 Simple disulfide: pdb=" SG CYS d 22 " - pdb=" SG CYS d 27 " distance=2.03 Simple disulfide: pdb=" SG CYS d 89 " - pdb=" SG CYS d 103 " distance=2.03 Simple disulfide: pdb=" SG CYS d 150 " - pdb=" SG CYS d 263 " distance=2.03 Simple disulfide: pdb=" SG CYS d 199 " - pdb=" SG CYS d 223 " distance=2.03 Simple disulfide: pdb=" SG CYS d 201 " - pdb=" SG CYS d 217 " distance=2.03 Simple disulfide: pdb=" SG CYS b 19 " - pdb=" SG CYS b 122 " distance=2.03 Simple disulfide: pdb=" SG CYS b 22 " - pdb=" SG CYS b 27 " distance=2.04 Simple disulfide: pdb=" SG CYS b 89 " - pdb=" SG CYS b 103 " distance=2.03 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=2.02 Simple disulfide: pdb=" SG CYS a 19 " - pdb=" SG CYS a 122 " distance=2.03 Simple disulfide: pdb=" SG CYS a 22 " - pdb=" SG CYS a 27 " distance=2.04 Simple disulfide: pdb=" SG CYS a 89 " - pdb=" SG CYS a 103 " distance=2.03 Simple disulfide: pdb=" SG CYS a 150 " - pdb=" SG CYS a 263 " distance=2.03 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 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 E 1 " - " ASN C 134 " " NAG a 501 " - " ASN a 315 " " NAG b 501 " - " ASN b 315 " " NAG c 501 " - " ASN c 315 " Time building additional restraints: 2.74 Conformation dependent library (CDL) restraints added in 1.5 seconds 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7518 Finding SS restraints... Secondary structure from input PDB file: 61 helices and 107 sheets defined 12.8% alpha, 24.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.14 Creating SS restraints... Processing helix chain 'C' and resid 96 through 99 Processing helix chain 'C' and resid 112 through 116 Processing helix chain 'C' and resid 239 through 243 Processing helix chain 'C' and resid 251 through 255 Processing helix chain 'C' and resid 284 through 288 Processing helix chain 'C' and resid 292 through 294 No H-bonds generated for 'chain 'C' and resid 292 through 294' Processing helix chain 'C' and resid 397 through 402 removed outlier: 3.846A pdb=" N THR C 400 " --> pdb=" O GLU C 397 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 428 removed outlier: 3.906A pdb=" N VAL C 413 " --> pdb=" O SER C 409 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N LEU C 414 " --> pdb=" O TRP C 410 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL C 415 " --> pdb=" O LEU C 411 " (cutoff:3.500A) Processing helix chain 'C' and resid 432 through 436 Processing helix chain 'D' and resid 112 through 116 removed outlier: 3.535A pdb=" N SER D 115 " --> pdb=" O GLU D 112 " (cutoff:3.500A) Processing helix chain 'D' and resid 251 through 255 Processing helix chain 'D' and resid 284 through 288 Processing helix chain 'D' and resid 290 through 294 Processing helix chain 'D' and resid 397 through 402 removed outlier: 4.315A pdb=" N SER D 401 " --> pdb=" O GLU D 397 " (cutoff:3.500A) Processing helix chain 'D' and resid 410 through 428 removed outlier: 4.282A pdb=" N LEU D 414 " --> pdb=" O TRP D 410 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ILE D 422 " --> pdb=" O THR D 418 " (cutoff:3.500A) Processing helix chain 'D' and resid 430 through 435 removed outlier: 3.800A pdb=" N LEU D 434 " --> pdb=" O ALA D 430 " (cutoff:3.500A) Processing helix chain 'B' and resid 112 through 116 Processing helix chain 'B' and resid 225 through 229 removed outlier: 4.402A pdb=" N GLY B 228 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 Processing helix chain 'B' and resid 284 through 288 Processing helix chain 'B' and resid 397 through 402 removed outlier: 4.031A pdb=" N THR B 400 " --> pdb=" O GLU B 397 " (cutoff:3.500A) Processing helix chain 'B' and resid 404 through 409 Processing helix chain 'B' and resid 411 through 428 removed outlier: 3.632A pdb=" N VAL B 415 " --> pdb=" O LEU B 411 " (cutoff:3.500A) Processing helix chain 'B' and resid 431 through 437 Processing helix chain 'A' and resid 112 through 116 Processing helix chain 'A' and resid 225 through 229 removed outlier: 4.190A pdb=" N GLY A 228 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 255 Processing helix chain 'A' and resid 407 through 428 removed outlier: 3.642A pdb=" N VAL A 415 " --> pdb=" O LEU A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 431 through 435 Processing helix chain 'R' and resid 105 through 111 Processing helix chain 'R' and resid 145 through 150 Processing helix chain 'S' and resid 103 through 111 removed outlier: 4.537A pdb=" N LEU S 108 " --> pdb=" O MET S 104 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N SER S 110 " --> pdb=" O MET S 106 " (cutoff:3.500A) Processing helix chain 'S' and resid 145 through 150 Processing helix chain 'Q' and resid 103 through 111 removed outlier: 4.645A pdb=" N LEU Q 108 " --> pdb=" O MET Q 104 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N SER Q 110 " --> pdb=" O MET Q 106 " (cutoff:3.500A) Processing helix chain 'Q' and resid 145 through 150 removed outlier: 3.680A pdb=" N ALA Q 150 " --> pdb=" O GLU Q 146 " (cutoff:3.500A) Processing helix chain 'Q' and resid 167 through 171 Processing helix chain 'P' and resid 103 through 111 removed outlier: 3.502A pdb=" N LYS P 107 " --> pdb=" O ARG P 103 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N LEU P 108 " --> pdb=" O MET P 104 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER P 110 " --> pdb=" O MET P 106 " (cutoff:3.500A) Processing helix chain 'P' and resid 145 through 150 Processing helix chain 'P' and resid 167 through 171 Processing helix chain 'c' and resid 1 through 6 Processing helix chain 'c' and resid 8 through 12 removed outlier: 3.550A pdb=" N ALA c 12 " --> pdb=" O TYR c 9 " (cutoff:3.500A) Processing helix chain 'c' and resid 219 through 221 No H-bonds generated for 'chain 'c' and resid 219 through 221' Processing helix chain 'c' and resid 352 through 360 Processing helix chain 'c' and resid 360 through 392 removed outlier: 4.668A pdb=" N ILE c 365 " --> pdb=" O PRO c 361 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N ILE c 366 " --> pdb=" O LEU c 362 " (cutoff:3.500A) Processing helix chain 'c' and resid 394 through 399 Processing helix chain 'c' and resid 406 through 410 removed outlier: 3.976A pdb=" N LEU c 409 " --> pdb=" O PRO c 406 " (cutoff:3.500A) Processing helix chain 'd' and resid 1 through 4 Processing helix chain 'd' and resid 5 through 12 removed outlier: 3.606A pdb=" N TYR d 9 " --> pdb=" O HIS d 5 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS d 10 " --> pdb=" O PHE d 6 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU d 11 " --> pdb=" O THR d 7 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA d 12 " --> pdb=" O GLN d 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 5 through 12' Processing helix chain 'd' and resid 352 through 357 Processing helix chain 'd' and resid 362 through 388 Processing helix chain 'b' and resid 5 through 12 Processing helix chain 'b' and resid 352 through 358 removed outlier: 3.523A pdb=" N TYR b 356 " --> pdb=" O VAL b 352 " (cutoff:3.500A) Processing helix chain 'b' and resid 362 through 392 removed outlier: 3.835A pdb=" N CYS b 369 " --> pdb=" O ILE b 365 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU b 392 " --> pdb=" O ARG b 388 " (cutoff:3.500A) Processing helix chain 'b' and resid 396 through 400 removed outlier: 3.792A pdb=" N LEU b 399 " --> pdb=" O PRO b 396 " (cutoff:3.500A) Processing helix chain 'b' and resid 407 through 413 Processing helix chain 'a' and resid 1 through 4 Processing helix chain 'a' and resid 5 through 12 Processing helix chain 'a' and resid 352 through 360 removed outlier: 3.809A pdb=" N TYR a 356 " --> pdb=" O VAL a 352 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TYR a 360 " --> pdb=" O TYR a 356 " (cutoff:3.500A) Processing helix chain 'a' and resid 360 through 392 removed outlier: 4.364A pdb=" N ILE a 366 " --> pdb=" O LEU a 362 " (cutoff:3.500A) Processing helix chain 'a' and resid 393 through 399 removed outlier: 3.968A pdb=" N TYR a 397 " --> pdb=" O CYS a 393 " (cutoff:3.500A) Processing helix chain 'a' and resid 406 through 411 removed outlier: 3.758A pdb=" N ALA a 410 " --> pdb=" O PRO a 406 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'C' and resid 3 through 8 Processing sheet with id=AA2, first strand: chain 'C' and resid 18 through 19 Processing sheet with id=AA3, first strand: chain 'C' and resid 24 through 25 removed outlier: 4.683A pdb=" N THR C 289 " --> pdb=" O ALA C 25 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 32 through 37 removed outlier: 6.701A pdb=" N MET C 132 " --> pdb=" O VAL C 34 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N THR C 36 " --> pdb=" O GLN C 130 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N GLN C 130 " --> pdb=" O THR C 36 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 41 through 47 removed outlier: 7.244A pdb=" N ALA C 121 " --> pdb=" O GLU C 45 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 51 through 54 removed outlier: 3.770A pdb=" N GLN C 79 " --> pdb=" O SER C 104 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ALA C 106 " --> pdb=" O GLN C 77 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 87 through 88 Processing sheet with id=AA8, first strand: chain 'C' and resid 204 through 205 Processing sheet with id=AA9, first strand: chain 'C' and resid 221 through 222 Processing sheet with id=AB1, first strand: chain 'C' and resid 261 through 263 Processing sheet with id=AB2, first strand: chain 'C' and resid 301 through 307 removed outlier: 6.951A pdb=" N ILE C 316 " --> pdb=" O THR C 305 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL C 319 " --> pdb=" O PHE C 353 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 344 through 347 Processing sheet with id=AB4, first strand: chain 'D' and resid 3 through 8 Processing sheet with id=AB5, first strand: chain 'D' and resid 15 through 19 removed outlier: 3.953A pdb=" N ARG D 143 " --> pdb=" O ILE D 135 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 36 through 37 Processing sheet with id=AB7, first strand: chain 'D' and resid 46 through 48 removed outlier: 4.127A pdb=" N TYR D 46 " --> pdb=" O ALA D 121 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 51 through 52 Processing sheet with id=AB9, first strand: chain 'D' and resid 59 through 61 Processing sheet with id=AC1, first strand: chain 'D' and resid 204 through 205 Processing sheet with id=AC2, first strand: chain 'D' and resid 221 through 222 Processing sheet with id=AC3, first strand: chain 'D' and resid 261 through 262 Processing sheet with id=AC4, first strand: chain 'D' and resid 301 through 306 removed outlier: 3.669A pdb=" N GLU D 301 " --> pdb=" O ALA D 320 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N ILE D 316 " --> pdb=" O THR D 305 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ALA D 317 " --> pdb=" O PHE D 355 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N PHE D 355 " --> pdb=" O ALA D 317 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 344 through 347 Processing sheet with id=AC6, first strand: chain 'D' and resid 365 through 367 removed outlier: 3.648A pdb=" N PHE D 366 " --> pdb=" O CYS D 377 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 3 through 8 Processing sheet with id=AC8, first strand: chain 'B' and resid 18 through 19 Processing sheet with id=AC9, first strand: chain 'B' and resid 32 through 37 removed outlier: 3.911A pdb=" N VAL B 34 " --> pdb=" O MET B 132 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N MET B 132 " --> pdb=" O VAL B 34 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N THR B 36 " --> pdb=" O GLN B 130 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N GLN B 130 " --> pdb=" O THR B 36 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 42 through 48 removed outlier: 7.084A pdb=" N ALA B 121 " --> pdb=" O GLU B 45 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE B 47 " --> pdb=" O ALA B 119 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N ALA B 119 " --> pdb=" O ILE B 47 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 51 through 52 Processing sheet with id=AD3, first strand: chain 'B' and resid 59 through 61 Processing sheet with id=AD4, first strand: chain 'B' and resid 204 through 206 Processing sheet with id=AD5, first strand: chain 'B' and resid 221 through 222 Processing sheet with id=AD6, first strand: chain 'B' and resid 261 through 263 Processing sheet with id=AD7, first strand: chain 'B' and resid 302 through 307 removed outlier: 7.480A pdb=" N ILE B 316 " --> pdb=" O THR B 305 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 327 through 330 removed outlier: 3.632A pdb=" N GLY B 327 " --> pdb=" O LEU B 347 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU B 347 " --> pdb=" O GLY B 327 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'B' and resid 367 through 370 Processing sheet with id=AE1, first strand: chain 'A' and resid 2 through 8 Processing sheet with id=AE2, first strand: chain 'A' and resid 18 through 19 removed outlier: 3.521A pdb=" N VAL A 19 " --> pdb=" O VAL A 27 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'A' and resid 31 through 37 removed outlier: 6.568A pdb=" N MET A 132 " --> pdb=" O VAL A 34 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N THR A 36 " --> pdb=" O GLN A 130 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N GLN A 130 " --> pdb=" O THR A 36 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'A' and resid 42 through 48 removed outlier: 5.963A pdb=" N LEU A 44 " --> pdb=" O LYS A 123 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N LYS A 123 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N TYR A 46 " --> pdb=" O ALA A 121 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'A' and resid 51 through 54 Processing sheet with id=AE6, first strand: chain 'A' and resid 51 through 54 Processing sheet with id=AE7, first strand: chain 'A' and resid 204 through 205 Processing sheet with id=AE8, first strand: chain 'A' and resid 221 through 222 removed outlier: 3.556A pdb=" N LYS A 221 " --> pdb=" O THR A 235 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'A' and resid 261 through 263 Processing sheet with id=AF1, first strand: chain 'A' and resid 301 through 306 removed outlier: 6.401A pdb=" N CYS A 302 " --> pdb=" O ALA A 320 " (cutoff:3.500A) removed outlier: 7.656A pdb=" N ALA A 320 " --> pdb=" O CYS A 302 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N ILE A 304 " --> pdb=" O THR A 318 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N THR A 318 " --> pdb=" O ILE A 304 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU A 306 " --> pdb=" O ILE A 316 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'A' and resid 344 through 347 Processing sheet with id=AF3, first strand: chain 'R' and resid 121 through 127 removed outlier: 5.328A pdb=" N VAL R 122 " --> pdb=" O LEU R 118 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N LEU R 118 " --> pdb=" O VAL R 122 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLY R 124 " --> pdb=" O ILE R 116 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'R' and resid 135 through 136 Processing sheet with id=AF5, first strand: chain 'R' and resid 184 through 188 removed outlier: 3.840A pdb=" N GLY R 184 " --> pdb=" O TYR R 195 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'R' and resid 200 through 203 removed outlier: 4.106A pdb=" N PHE R 200 " --> pdb=" O LEU R 239 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N ARG R 236 " --> pdb=" O ASN R 232 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N ASN R 232 " --> pdb=" O ARG R 236 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N ALA R 238 " --> pdb=" O GLY R 230 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N GLY R 230 " --> pdb=" O ALA R 238 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N SER R 240 " --> pdb=" O LEU R 228 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N TRP R 244 " --> pdb=" O VAL R 224 " (cutoff:3.500A) removed outlier: 8.776A pdb=" N VAL R 224 " --> pdb=" O TRP R 244 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA R 225 " --> pdb=" O ILE R 216 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'R' and resid 200 through 203 removed outlier: 4.106A pdb=" N PHE R 200 " --> pdb=" O LEU R 239 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'S' and resid 132 through 134 removed outlier: 3.895A pdb=" N CYS S 127 " --> pdb=" O PHE S 134 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N VAL S 122 " --> pdb=" O LEU S 118 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N LEU S 118 " --> pdb=" O VAL S 122 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLY S 124 " --> pdb=" O ILE S 116 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'S' and resid 155 through 156 Processing sheet with id=AG1, first strand: chain 'S' and resid 186 through 188 Processing sheet with id=AG2, first strand: chain 'S' and resid 200 through 203 removed outlier: 4.131A pdb=" N PHE S 200 " --> pdb=" O LEU S 239 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'S' and resid 215 through 217 removed outlier: 4.202A pdb=" N ALA S 225 " --> pdb=" O ILE S 216 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N VAL S 224 " --> pdb=" O TRP S 244 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N TRP S 244 " --> pdb=" O VAL S 224 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'Q' and resid 121 through 126 removed outlier: 5.300A pdb=" N VAL Q 122 " --> pdb=" O LEU Q 118 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N LEU Q 118 " --> pdb=" O VAL Q 122 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'Q' and resid 135 through 136 removed outlier: 4.064A pdb=" N LYS Q 135 " --> pdb=" O GLU Q 162 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'Q' and resid 186 through 188 Processing sheet with id=AG7, first strand: chain 'Q' and resid 201 through 203 Processing sheet with id=AG8, first strand: chain 'Q' and resid 215 through 217 removed outlier: 6.687A pdb=" N ILE Q 216 " --> pdb=" O VAL Q 224 " (cutoff:3.500A) removed outlier: 8.731A pdb=" N VAL Q 224 " --> pdb=" O TRP Q 244 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N TRP Q 244 " --> pdb=" O VAL Q 224 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'P' and resid 132 through 133 removed outlier: 5.127A pdb=" N VAL P 122 " --> pdb=" O LEU P 118 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N LEU P 118 " --> pdb=" O VAL P 122 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY P 124 " --> pdb=" O ILE P 116 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'P' and resid 186 through 188 Processing sheet with id=AH2, first strand: chain 'P' and resid 200 through 203 removed outlier: 4.332A pdb=" N PHE P 200 " --> pdb=" O LEU P 239 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ARG P 236 " --> pdb=" O GLU P 233 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'P' and resid 215 through 217 removed outlier: 4.044A pdb=" N ALA P 225 " --> pdb=" O ILE P 216 " (cutoff:3.500A) removed outlier: 8.862A pdb=" N VAL P 224 " --> pdb=" O TRP P 244 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N TRP P 244 " --> pdb=" O VAL P 224 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'c' and resid 17 through 19 removed outlier: 3.501A pdb=" N ALA c 17 " --> pdb=" O SER c 29 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'c' and resid 33 through 37 removed outlier: 8.743A pdb=" N ILE c 33 " --> pdb=" O SER c 50 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N SER c 50 " --> pdb=" O ILE c 33 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N GLU c 35 " --> pdb=" O GLN c 48 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N GLN c 48 " --> pdb=" O GLU c 35 " (cutoff:3.500A) removed outlier: 10.185A pdb=" N SER c 50 " --> pdb=" O MET c 68 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N MET c 68 " --> pdb=" O SER c 50 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N PHE c 67 " --> pdb=" O LYS c 74 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N THR c 72 " --> pdb=" O ASN c 69 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'c' and resid 33 through 37 removed outlier: 8.743A pdb=" N ILE c 33 " --> pdb=" O SER c 50 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N SER c 50 " --> pdb=" O ILE c 33 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N GLU c 35 " --> pdb=" O GLN c 48 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N GLN c 48 " --> pdb=" O GLU c 35 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE c 47 " --> pdb=" O ILE c 99 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N TYR c 97 " --> pdb=" O THR c 49 " (cutoff:3.500A) removed outlier: 9.452A pdb=" N ALA c 51 " --> pdb=" O HIS c 95 " (cutoff:3.500A) removed outlier: 8.400A pdb=" N HIS c 95 " --> pdb=" O ALA c 51 " (cutoff:3.500A) removed outlier: 9.347A pdb=" N PHE c 53 " --> pdb=" O SER c 93 " (cutoff:3.500A) removed outlier: 11.315A pdb=" N SER c 93 " --> pdb=" O PHE c 53 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'c' and resid 82 through 84 removed outlier: 4.198A pdb=" N ASP c 107 " --> pdb=" O HIS c 126 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'c' and resid 146 through 153 Processing sheet with id=AH9, first strand: chain 'c' and resid 163 through 164 Processing sheet with id=AI1, first strand: chain 'c' and resid 166 through 167 Processing sheet with id=AI2, first strand: chain 'c' and resid 172 through 173 Processing sheet with id=AI3, first strand: chain 'c' and resid 178 through 180 Processing sheet with id=AI4, first strand: chain 'c' and resid 272 through 276 Processing sheet with id=AI5, first strand: chain 'c' and resid 304 through 308 Processing sheet with id=AI6, first strand: chain 'd' and resid 17 through 22 removed outlier: 4.096A pdb=" N ASN d 21 " --> pdb=" O SER d 25 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N SER d 25 " --> pdb=" O ASN d 21 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'd' and resid 33 through 37 removed outlier: 3.561A pdb=" N GLN d 48 " --> pdb=" O GLU d 34 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N VAL d 36 " --> pdb=" O ARG d 46 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ARG d 46 " --> pdb=" O VAL d 36 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N TYR d 97 " --> pdb=" O THR d 49 " (cutoff:3.500A) removed outlier: 8.922A pdb=" N ALA d 51 " --> pdb=" O HIS d 95 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N HIS d 95 " --> pdb=" O ALA d 51 " (cutoff:3.500A) removed outlier: 9.684A pdb=" N PHE d 53 " --> pdb=" O SER d 93 " (cutoff:3.500A) removed outlier: 11.029A pdb=" N SER d 93 " --> pdb=" O PHE d 53 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'd' and resid 64 through 67 Processing sheet with id=AI9, first strand: chain 'd' and resid 82 through 84 removed outlier: 4.635A pdb=" N ASP d 107 " --> pdb=" O HIS d 126 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N HIS d 126 " --> pdb=" O ASP d 107 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'd' and resid 147 through 153 Processing sheet with id=AJ2, first strand: chain 'd' and resid 163 through 164 Processing sheet with id=AJ3, first strand: chain 'd' and resid 197 through 198 removed outlier: 4.020A pdb=" N TYR d 198 " --> pdb=" O ARG d 224 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'd' and resid 272 through 273 Processing sheet with id=AJ5, first strand: chain 'd' and resid 304 through 308 removed outlier: 3.640A pdb=" N GLN d 306 " --> pdb=" O LEU d 292 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG d 295 " --> pdb=" O GLU d 324 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'd' and resid 410 through 411 Processing sheet with id=AJ7, first strand: chain 'b' and resid 17 through 22 removed outlier: 4.447A pdb=" N ASN b 21 " --> pdb=" O SER b 25 " (cutoff:3.500A) removed outlier: 5.669A pdb=" N SER b 25 " --> pdb=" O ASN b 21 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'b' and resid 72 through 76 removed outlier: 3.793A pdb=" N MET b 52 " --> pdb=" O SER b 66 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N MET b 68 " --> pdb=" O SER b 50 " (cutoff:3.500A) removed outlier: 10.294A pdb=" N SER b 50 " --> pdb=" O MET b 68 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR b 97 " --> pdb=" O THR b 49 " (cutoff:3.500A) removed outlier: 9.290A pdb=" N ALA b 51 " --> pdb=" O HIS b 95 " (cutoff:3.500A) removed outlier: 7.903A pdb=" N HIS b 95 " --> pdb=" O ALA b 51 " (cutoff:3.500A) removed outlier: 9.931A pdb=" N PHE b 53 " --> pdb=" O SER b 93 " (cutoff:3.500A) removed outlier: 10.916A pdb=" N SER b 93 " --> pdb=" O PHE b 53 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'b' and resid 82 through 84 removed outlier: 4.798A pdb=" N ASP b 107 " --> pdb=" O HIS b 126 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'b' and resid 146 through 153 Processing sheet with id=AK2, first strand: chain 'b' and resid 166 through 167 Processing sheet with id=AK3, first strand: chain 'b' and resid 172 through 173 removed outlier: 3.680A pdb=" N GLN b 194 " --> pdb=" O ILE b 228 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'b' and resid 178 through 180 Processing sheet with id=AK5, first strand: chain 'b' and resid 275 through 276 Processing sheet with id=AK6, first strand: chain 'b' and resid 304 through 308 removed outlier: 3.652A pdb=" N THR b 304 " --> pdb=" O THR b 294 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'a' and resid 17 through 22 removed outlier: 4.212A pdb=" N ASN a 21 " --> pdb=" O SER a 25 " (cutoff:3.500A) removed outlier: 6.055A pdb=" N SER a 25 " --> pdb=" O ASN a 21 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'a' and resid 72 through 77 removed outlier: 3.626A pdb=" N PHE a 67 " --> pdb=" O LYS a 74 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE a 76 " --> pdb=" O MET a 65 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N MET a 68 " --> pdb=" O SER a 50 " (cutoff:3.500A) removed outlier: 10.274A pdb=" N SER a 50 " --> pdb=" O MET a 68 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ALA a 101 " --> pdb=" O ILE a 45 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N TYR a 97 " --> pdb=" O THR a 49 " (cutoff:3.500A) removed outlier: 9.068A pdb=" N ALA a 51 " --> pdb=" O HIS a 95 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N HIS a 95 " --> pdb=" O ALA a 51 " (cutoff:3.500A) removed outlier: 9.385A pdb=" N PHE a 53 " --> pdb=" O SER a 93 " (cutoff:3.500A) removed outlier: 11.713A pdb=" N SER a 93 " --> pdb=" O PHE a 53 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'a' and resid 82 through 84 removed outlier: 3.889A pdb=" N THR a 108 " --> pdb=" O HIS a 126 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N HIS a 126 " --> pdb=" O THR a 108 " (cutoff:3.500A) removed outlier: 5.817A pdb=" N THR a 110 " --> pdb=" O VAL a 124 " (cutoff:3.500A) removed outlier: 7.710A pdb=" N VAL a 124 " --> pdb=" O THR a 110 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N GLY a 112 " --> pdb=" O CYS a 122 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N CYS a 122 " --> pdb=" O GLY a 112 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'a' and resid 146 through 149 Processing sheet with id=AL2, first strand: chain 'a' and resid 152 through 153 Processing sheet with id=AL3, first strand: chain 'a' and resid 234 through 235 Processing sheet with id=AL4, first strand: chain 'a' and resid 179 through 180 Processing sheet with id=AL5, first strand: chain 'a' and resid 194 through 195 removed outlier: 4.170A pdb=" N GLN a 194 " --> pdb=" O ILE a 228 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'a' and resid 198 through 199 removed outlier: 3.682A pdb=" N TYR a 198 " --> pdb=" O ARG a 224 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'a' and resid 272 through 276 removed outlier: 3.712A pdb=" N ILE a 281 " --> pdb=" O GLU a 274 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'a' and resid 306 through 308 removed outlier: 3.844A pdb=" N GLN a 306 " --> pdb=" O LEU a 292 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU a 292 " --> pdb=" O GLN a 306 " (cutoff:3.500A) 875 hydrogen bonds defined for protein. 2061 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: 6.27 Time building geometry restraints manager: 3.65 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 6169 1.33 - 1.46: 9545 1.46 - 1.59: 16556 1.59 - 1.72: 1 1.72 - 1.85: 256 Bond restraints: 32527 Sorted by residual: bond pdb=" N ASP C 386 " pdb=" CA ASP C 386 " ideal model delta sigma weight residual 1.455 1.391 0.064 1.27e-02 6.20e+03 2.54e+01 bond pdb=" CA THR c 418 " pdb=" C THR c 418 " ideal model delta sigma weight residual 1.521 1.572 -0.051 1.24e-02 6.50e+03 1.66e+01 bond pdb=" N LYS a 416 " pdb=" CA LYS a 416 " ideal model delta sigma weight residual 1.458 1.487 -0.030 7.40e-03 1.83e+04 1.61e+01 bond pdb=" N THR c 418 " pdb=" CA THR c 418 " ideal model delta sigma weight residual 1.455 1.409 0.046 1.25e-02 6.40e+03 1.36e+01 bond pdb=" CA HIS a 285 " pdb=" CB HIS a 285 " ideal model delta sigma weight residual 1.530 1.487 0.043 1.22e-02 6.72e+03 1.25e+01 ... (remaining 32522 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.27: 43623 3.27 - 6.54: 664 6.54 - 9.81: 48 9.81 - 13.08: 4 13.08 - 16.35: 1 Bond angle restraints: 44340 Sorted by residual: angle pdb=" CA THR c 418 " pdb=" CB THR c 418 " pdb=" CG2 THR c 418 " ideal model delta sigma weight residual 110.50 120.27 -9.77 1.70e+00 3.46e-01 3.30e+01 angle pdb=" C THR c 418 " pdb=" N ARG c 419 " pdb=" CA ARG c 419 " ideal model delta sigma weight residual 121.54 132.31 -10.77 1.91e+00 2.74e-01 3.18e+01 angle pdb=" OE1 GLN c 404 " pdb=" CD GLN c 404 " pdb=" NE2 GLN c 404 " ideal model delta sigma weight residual 122.60 117.12 5.48 1.00e+00 1.00e+00 3.00e+01 angle pdb=" CA LYS P 171 " pdb=" CB LYS P 171 " pdb=" CG LYS P 171 " ideal model delta sigma weight residual 114.10 125.06 -10.96 2.00e+00 2.50e-01 3.00e+01 angle pdb=" CA TYR D 309 " pdb=" CB TYR D 309 " pdb=" CG TYR D 309 " ideal model delta sigma weight residual 113.90 123.44 -9.54 1.80e+00 3.09e-01 2.81e+01 ... (remaining 44335 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.12: 18543 21.12 - 42.25: 944 42.25 - 63.37: 177 63.37 - 84.49: 41 84.49 - 105.62: 21 Dihedral angle restraints: 19726 sinusoidal: 7977 harmonic: 11749 Sorted by residual: dihedral pdb=" CA GLU R 259 " pdb=" C GLU R 259 " pdb=" N PRO R 260 " pdb=" CA PRO R 260 " ideal model delta harmonic sigma weight residual 180.00 147.12 32.88 0 5.00e+00 4.00e-02 4.33e+01 dihedral pdb=" CA LEU b 55 " pdb=" C LEU b 55 " pdb=" N LYS b 56 " pdb=" CA LYS b 56 " ideal model delta harmonic sigma weight residual 180.00 148.34 31.66 0 5.00e+00 4.00e-02 4.01e+01 dihedral pdb=" CA ARG c 205 " pdb=" C ARG c 205 " pdb=" N GLU c 206 " pdb=" CA GLU c 206 " ideal model delta harmonic sigma weight residual -180.00 -148.40 -31.60 0 5.00e+00 4.00e-02 3.99e+01 ... (remaining 19723 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.164: 4912 0.164 - 0.327: 66 0.327 - 0.491: 5 0.491 - 0.654: 0 0.654 - 0.818: 4 Chirality restraints: 4987 Sorted by residual: chirality pdb=" C1 BMA E 3 " pdb=" O4 NAG E 2 " pdb=" C2 BMA E 3 " pdb=" O5 BMA E 3 " both_signs ideal model delta sigma weight residual False -2.40 -1.58 -0.82 2.00e-02 2.50e+03 1.67e+03 chirality pdb=" C1 BMA G 3 " pdb=" O4 NAG G 2 " pdb=" C2 BMA G 3 " pdb=" O5 BMA G 3 " both_signs ideal model delta sigma weight residual False -2.40 -1.58 -0.82 2.00e-02 2.50e+03 1.66e+03 chirality pdb=" C1 BMA H 3 " pdb=" O4 NAG H 2 " pdb=" C2 BMA H 3 " pdb=" O5 BMA H 3 " both_signs ideal model delta sigma weight residual False -2.40 -1.59 -0.81 2.00e-02 2.50e+03 1.65e+03 ... (remaining 4984 not shown) Planarity restraints: 5698 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG H 2 " -0.214 2.00e-02 2.50e+03 1.81e-01 4.08e+02 pdb=" C7 NAG H 2 " 0.049 2.00e-02 2.50e+03 pdb=" C8 NAG H 2 " -0.145 2.00e-02 2.50e+03 pdb=" N2 NAG H 2 " 0.307 2.00e-02 2.50e+03 pdb=" O7 NAG H 2 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG E 2 " -0.214 2.00e-02 2.50e+03 1.81e-01 4.08e+02 pdb=" C7 NAG E 2 " 0.050 2.00e-02 2.50e+03 pdb=" C8 NAG E 2 " -0.145 2.00e-02 2.50e+03 pdb=" N2 NAG E 2 " 0.306 2.00e-02 2.50e+03 pdb=" O7 NAG E 2 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG G 2 " -0.214 2.00e-02 2.50e+03 1.81e-01 4.08e+02 pdb=" C7 NAG G 2 " 0.049 2.00e-02 2.50e+03 pdb=" C8 NAG G 2 " -0.145 2.00e-02 2.50e+03 pdb=" N2 NAG G 2 " 0.307 2.00e-02 2.50e+03 pdb=" O7 NAG G 2 " 0.003 2.00e-02 2.50e+03 ... (remaining 5695 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 491 2.65 - 3.21: 30301 3.21 - 3.78: 46965 3.78 - 4.34: 62937 4.34 - 4.90: 100613 Nonbonded interactions: 241307 Sorted by model distance: nonbonded pdb=" OG1 THR D 208 " pdb=" OG SER D 211 " model vdw 2.091 3.040 nonbonded pdb=" OG SER B 57 " pdb=" O LEU b 240 " model vdw 2.147 3.040 nonbonded pdb=" O VAL b 185 " pdb=" OG1 THR b 214 " model vdw 2.183 3.040 nonbonded pdb=" OG SER A 404 " pdb=" OH TYR a 356 " model vdw 2.192 3.040 nonbonded pdb=" ND2 ASN d 80 " pdb=" O HIS d 114 " model vdw 2.199 3.120 ... (remaining 241302 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain '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' and resid 103 through 261) selection = (chain 'Q' and resid 103 through 261) selection = chain 'R' selection = (chain 'S' and resid 103 through 261) } ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' 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: 0.680 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.400 Check model and map are aligned: 0.090 Set scattering table: 0.060 Process input model: 27.860 Find NCS groups from input model: 0.780 Set up NCS constraints: 0.080 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:1.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 31.250 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6909 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 : 0.006 0.099 32595 Z= 0.347 Angle : 1.021 18.247 44488 Z= 0.580 Chirality : 0.062 0.818 4987 Planarity : 0.012 0.355 5694 Dihedral : 13.794 105.618 12040 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 7.76 Ramachandran Plot: Outliers : 0.47 % Allowed : 9.18 % Favored : 90.35 % Rotamer: Outliers : 7.01 % Allowed : 8.71 % Favored : 84.28 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 1.07 % 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: -2.31 (0.13), residues: 4043 helix: -0.10 (0.30), residues: 353 sheet: -1.38 (0.17), residues: 961 loop : -1.88 (0.11), residues: 2729 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG a 295 TYR 0.173 0.005 TYR P 177 PHE 0.056 0.003 PHE P 134 TRP 0.072 0.004 TRP P 261 HIS 0.036 0.003 HIS a 285 Details of bonding type rmsd/Z covalent geometry : bond 0.00628 / 0.35 (32527) covalent geometry : angle 0.99055 / 0.57 (44340) SS BOND : bond 0.00370 / 0.24 ( 56) SS BOND : angle 1.07488 / 0.71 ( 112) hydrogen bonds : bond 0.22521 / 15.24 ( 866) hydrogen bonds : angle 9.72700 / 6.75 ( 2061) link_BETA1-4 : bond 0.04332 / 2.29 ( 8) link_BETA1-4 : angle 9.96063 / 5.83 ( 24) link_NAG-ASN : bond 0.01336 / 0.69 ( 4) link_NAG-ASN : angle 5.73354 / 2.99 ( 12) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1911 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 243 poor density : 1668 time to evaluate : 1.200 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 1 TYR cc_start: 0.2049 (OUTLIER) cc_final: 0.0666 (m-80) REVERT: C 9 ASN cc_start: 0.7662 (t0) cc_final: 0.6842 (t0) REVERT: C 16 LYS cc_start: 0.6708 (mttm) cc_final: 0.6287 (tptm) REVERT: C 30 GLN cc_start: 0.7808 (OUTLIER) cc_final: 0.7317 (mm-40) REVERT: C 45 GLU cc_start: 0.8402 (mm-30) cc_final: 0.7688 (mm-30) REVERT: C 51 TYR cc_start: 0.7769 (p90) cc_final: 0.7216 (p90) REVERT: C 66 THR cc_start: 0.6831 (OUTLIER) cc_final: 0.6093 (t) REVERT: C 85 TYR cc_start: 0.7678 (t80) cc_final: 0.7239 (t80) REVERT: C 88 MET cc_start: 0.7204 (tmt) cc_final: 0.6880 (tmm) REVERT: C 109 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7565 (mm-30) REVERT: C 113 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7457 (tm-30) REVERT: C 117 ASP cc_start: 0.8670 (t0) cc_final: 0.8127 (t0) REVERT: C 118 HIS cc_start: 0.8779 (p-80) cc_final: 0.8506 (p-80) REVERT: C 123 LYS cc_start: 0.8763 (tptp) cc_final: 0.8436 (tptp) REVERT: C 141 SER cc_start: 0.8433 (t) cc_final: 0.8191 (p) REVERT: C 142 TRP cc_start: 0.7622 (p-90) cc_final: 0.7119 (p-90) REVERT: C 143 ARG cc_start: 0.6979 (ttm170) cc_final: 0.6495 (mmm-85) REVERT: C 171 TRP cc_start: 0.8408 (t-100) cc_final: 0.8032 (t-100) REVERT: C 174 PHE cc_start: 0.8180 (m-80) cc_final: 0.7598 (m-80) REVERT: C 186 TYR cc_start: 0.7948 (m-80) cc_final: 0.7473 (m-10) REVERT: C 188 TYR cc_start: 0.7055 (t80) cc_final: 0.6577 (t80) REVERT: C 192 GLU cc_start: 0.8629 (mm-30) cc_final: 0.8413 (tp30) REVERT: C 201 PHE cc_start: 0.7983 (t80) cc_final: 0.7470 (t80) REVERT: C 214 LEU cc_start: 0.8234 (pt) cc_final: 0.7976 (pt) REVERT: C 224 ARG cc_start: 0.8810 (ptm-80) cc_final: 0.8496 (ttm-80) REVERT: C 241 PHE cc_start: 0.9002 (t80) cc_final: 0.8405 (t80) REVERT: C 282 ASP cc_start: 0.8442 (p0) cc_final: 0.7859 (p0) REVERT: C 290 ARG cc_start: 0.8655 (mtt180) cc_final: 0.8448 (mtt180) REVERT: C 291 ILE cc_start: 0.9083 (tt) cc_final: 0.8877 (tp) REVERT: C 300 LEU cc_start: 0.6867 (OUTLIER) cc_final: 0.6559 (pt) REVERT: C 328 ASN cc_start: 0.8036 (m-40) cc_final: 0.7476 (m-40) REVERT: C 331 ILE cc_start: 0.8788 (mt) cc_final: 0.8342 (mp) REVERT: C 343 ASN cc_start: 0.7655 (t0) cc_final: 0.5600 (t0) REVERT: C 346 THR cc_start: 0.8379 (t) cc_final: 0.7931 (m) REVERT: C 353 PHE cc_start: 0.7249 (t80) cc_final: 0.6640 (t80) REVERT: C 367 LYS cc_start: 0.7813 (ptpt) cc_final: 0.7531 (tptt) REVERT: C 380 ASP cc_start: 0.7175 (OUTLIER) cc_final: 0.6648 (m-30) REVERT: D 13 ILE cc_start: 0.7730 (mm) cc_final: 0.7189 (mm) REVERT: D 30 GLN cc_start: 0.8561 (tt0) cc_final: 0.7904 (tp-100) REVERT: D 35 ASN cc_start: 0.7548 (OUTLIER) cc_final: 0.7229 (t0) REVERT: D 37 ARG cc_start: 0.7190 (mtp85) cc_final: 0.6963 (mtt90) REVERT: D 47 ILE cc_start: 0.7699 (mt) cc_final: 0.7288 (pt) REVERT: D 52 LYS cc_start: 0.6222 (OUTLIER) cc_final: 0.5572 (tptp) REVERT: D 71 LYS cc_start: 0.8849 (mttt) cc_final: 0.8597 (mttp) REVERT: D 77 GLN cc_start: 0.7706 (mm-40) cc_final: 0.7174 (mp10) REVERT: D 87 PHE cc_start: 0.8510 (m-80) cc_final: 0.7993 (m-80) REVERT: D 88 MET cc_start: 0.9226 (ttp) cc_final: 0.8909 (ttp) REVERT: D 95 PHE cc_start: 0.7976 (t80) cc_final: 0.7007 (t80) REVERT: D 97 ASP cc_start: 0.7762 (p0) cc_final: 0.7270 (p0) REVERT: D 107 TYR cc_start: 0.5753 (p90) cc_final: 0.5440 (p90) REVERT: D 109 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6664 (mt-10) REVERT: D 113 GLU cc_start: 0.9527 (OUTLIER) cc_final: 0.9245 (mp0) REVERT: D 116 ILE cc_start: 0.9284 (tp) cc_final: 0.9064 (pt) REVERT: D 124 VAL cc_start: 0.8300 (t) cc_final: 0.7958 (m) REVERT: D 146 ASP cc_start: 0.8012 (t70) cc_final: 0.7207 (t70) REVERT: D 150 ASN cc_start: 0.8552 (m110) cc_final: 0.8231 (m110) REVERT: D 171 TRP cc_start: 0.8476 (t-100) cc_final: 0.7888 (t-100) REVERT: D 187 ASN cc_start: 0.6937 (m-40) cc_final: 0.6514 (m-40) REVERT: D 190 PHE cc_start: 0.8325 (p90) cc_final: 0.7525 (p90) REVERT: D 213 ASP cc_start: 0.7567 (p0) cc_final: 0.6989 (p0) REVERT: D 214 LEU cc_start: 0.8737 (pp) cc_final: 0.7943 (mp) REVERT: D 217 ASN cc_start: 0.8010 (t0) cc_final: 0.7768 (t0) REVERT: D 218 THR cc_start: 0.8735 (p) cc_final: 0.8350 (p) REVERT: D 224 ARG cc_start: 0.8754 (ppp80) cc_final: 0.8527 (ptm-80) REVERT: D 230 VAL cc_start: 0.8738 (t) cc_final: 0.7967 (p) REVERT: D 239 SER cc_start: 0.8538 (OUTLIER) cc_final: 0.7495 (p) REVERT: D 241 PHE cc_start: 0.8865 (t80) cc_final: 0.8569 (t80) REVERT: D 248 LYS cc_start: 0.8594 (ptpt) cc_final: 0.8244 (ptpp) REVERT: D 258 PHE cc_start: 0.7957 (m-80) cc_final: 0.7510 (m-10) REVERT: D 280 SER cc_start: 0.7766 (m) cc_final: 0.7520 (p) REVERT: D 296 THR cc_start: 0.8903 (p) cc_final: 0.8700 (t) REVERT: D 342 GLU cc_start: 0.8598 (tp30) cc_final: 0.8371 (mp0) REVERT: D 343 ASN cc_start: 0.8483 (p0) cc_final: 0.7982 (m-40) REVERT: D 356 HIS cc_start: 0.7659 (m90) cc_final: 0.7056 (m-70) REVERT: D 363 HIS cc_start: 0.8346 (m170) cc_final: 0.7990 (m90) REVERT: D 396 THR cc_start: 0.7935 (t) cc_final: 0.7580 (p) REVERT: B 3 HIS cc_start: 0.8682 (t-90) cc_final: 0.8445 (t70) REVERT: B 11 VAL cc_start: 0.8522 (OUTLIER) cc_final: 0.8052 (t) REVERT: B 18 LEU cc_start: 0.7615 (OUTLIER) cc_final: 0.7350 (mt) REVERT: B 43 ASN cc_start: 0.8922 (t0) cc_final: 0.8487 (p0) REVERT: B 47 ILE cc_start: 0.7419 (mt) cc_final: 0.7104 (tp) REVERT: B 53 THR cc_start: 0.8216 (OUTLIER) cc_final: 0.7913 (m) REVERT: B 110 ARG cc_start: 0.8377 (ptm160) cc_final: 0.7694 (ttm170) REVERT: B 123 LYS cc_start: 0.8325 (mtpp) cc_final: 0.7470 (mtpp) REVERT: B 146 ASP cc_start: 0.9356 (p0) cc_final: 0.8980 (t0) REVERT: B 183 HIS cc_start: 0.8270 (t70) cc_final: 0.7614 (t70) REVERT: B 201 PHE cc_start: 0.8487 (t80) cc_final: 0.7581 (t80) REVERT: B 230 VAL cc_start: 0.8718 (t) cc_final: 0.8180 (p) REVERT: B 233 PRO cc_start: 0.8222 (Cg_exo) cc_final: 0.7487 (Cg_endo) REVERT: B 262 ILE cc_start: 0.8545 (mt) cc_final: 0.8242 (mp) REVERT: B 270 GLU cc_start: 0.8520 (pt0) cc_final: 0.8262 (pm20) REVERT: B 316 ILE cc_start: 0.7857 (tt) cc_final: 0.7458 (tt) REVERT: B 328 ASN cc_start: 0.8908 (p0) cc_final: 0.8696 (t0) REVERT: B 341 LYS cc_start: 0.8557 (tttm) cc_final: 0.8072 (ttpp) REVERT: B 353 PHE cc_start: 0.8084 (OUTLIER) cc_final: 0.7767 (m-80) REVERT: B 359 THR cc_start: 0.6520 (OUTLIER) cc_final: 0.5546 (p) REVERT: B 390 ASP cc_start: 0.7598 (t0) cc_final: 0.6865 (p0) REVERT: B 394 GLN cc_start: 0.7871 (pp30) cc_final: 0.7556 (pp30) REVERT: A 27 VAL cc_start: 0.8012 (OUTLIER) cc_final: 0.7765 (p) REVERT: A 37 ARG cc_start: 0.7900 (mtt180) cc_final: 0.7278 (mtm-85) REVERT: A 39 ILE cc_start: 0.7980 (mm) cc_final: 0.7355 (mm) REVERT: A 43 ASN cc_start: 0.8327 (t0) cc_final: 0.8030 (p0) REVERT: A 54 LYS cc_start: 0.8713 (tmtm) cc_final: 0.8308 (tptt) REVERT: A 80 VAL cc_start: 0.7613 (OUTLIER) cc_final: 0.7078 (t) REVERT: A 87 PHE cc_start: 0.7443 (m-80) cc_final: 0.7044 (m-10) REVERT: A 113 GLU cc_start: 0.7998 (tp30) cc_final: 0.7276 (tp30) REVERT: A 134 ASN cc_start: 0.2860 (OUTLIER) cc_final: 0.0497 (p0) REVERT: A 148 TYR cc_start: 0.8355 (m-80) cc_final: 0.8001 (m-80) REVERT: A 150 ASN cc_start: 0.7819 (m-40) cc_final: 0.7007 (t0) REVERT: A 171 TRP cc_start: 0.7059 (t-100) cc_final: 0.6785 (t-100) REVERT: A 174 PHE cc_start: 0.8873 (m-80) cc_final: 0.8330 (m-10) REVERT: A 175 ASP cc_start: 0.7202 (m-30) cc_final: 0.6544 (p0) REVERT: A 177 LYS cc_start: 0.6499 (ptmt) cc_final: 0.5756 (ptmt) REVERT: A 178 VAL cc_start: 0.7117 (p) cc_final: 0.6899 (m) REVERT: A 181 TYR cc_start: 0.6460 (t80) cc_final: 0.6136 (t80) REVERT: A 184 GLU cc_start: 0.7369 (mp0) cc_final: 0.6811 (mp0) REVERT: A 186 TYR cc_start: 0.7236 (m-80) cc_final: 0.6703 (m-80) REVERT: A 197 LYS cc_start: 0.8282 (mttt) cc_final: 0.7922 (mttt) REVERT: A 205 GLN cc_start: 0.5998 (mt0) cc_final: 0.5215 (mt0) REVERT: A 213 ASP cc_start: 0.6954 (m-30) cc_final: 0.6745 (t0) REVERT: A 217 ASN cc_start: 0.7048 (m-40) cc_final: 0.6656 (m110) REVERT: A 218 THR cc_start: 0.9040 (p) cc_final: 0.8767 (t) REVERT: A 219 ASN cc_start: 0.8477 (m-40) cc_final: 0.8155 (t0) REVERT: A 242 GLU cc_start: 0.8691 (mt-10) cc_final: 0.8172 (mt-10) REVERT: A 243 ARG cc_start: 0.8715 (ttt180) cc_final: 0.8361 (ttm170) REVERT: A 244 TRP cc_start: 0.9136 (OUTLIER) cc_final: 0.8800 (t60) REVERT: A 291 ILE cc_start: 0.6864 (OUTLIER) cc_final: 0.6437 (mt) REVERT: A 298 SER cc_start: 0.8587 (p) cc_final: 0.8024 (t) REVERT: A 303 LYS cc_start: 0.8062 (OUTLIER) cc_final: 0.7842 (tmmm) REVERT: A 321 TYR cc_start: 0.7378 (m-80) cc_final: 0.7115 (m-80) REVERT: A 328 ASN cc_start: 0.8614 (p0) cc_final: 0.8191 (t0) REVERT: A 329 CYS cc_start: 0.8741 (m) cc_final: 0.8190 (p) REVERT: A 342 GLU cc_start: 0.7507 (mm-30) cc_final: 0.7087 (mm-30) REVERT: A 344 ASP cc_start: 0.8441 (p0) cc_final: 0.8079 (p0) REVERT: A 397 GLU cc_start: 0.7958 (pt0) cc_final: 0.7408 (pt0) REVERT: R 111 ASP cc_start: 0.7474 (m-30) cc_final: 0.6569 (m-30) REVERT: R 116 ILE cc_start: 0.8551 (mt) cc_final: 0.8061 (tp) REVERT: R 135 LYS cc_start: 0.8059 (tttt) cc_final: 0.6882 (tttt) REVERT: R 138 HIS cc_start: 0.8506 (t70) cc_final: 0.8154 (t70) REVERT: R 143 ILE cc_start: 0.8031 (mt) cc_final: 0.7687 (tp) REVERT: R 144 ASP cc_start: 0.8173 (m-30) cc_final: 0.7804 (m-30) REVERT: R 151 ILE cc_start: 0.7593 (mm) cc_final: 0.7318 (mp) REVERT: R 162 GLU cc_start: 0.7609 (mt-10) cc_final: 0.6795 (mt-10) REVERT: R 170 MET cc_start: 0.9231 (mtp) cc_final: 0.8779 (mpp) REVERT: R 171 LYS cc_start: 0.8915 (ttpt) cc_final: 0.8652 (ttpt) REVERT: R 177 TYR cc_start: 0.8354 (p90) cc_final: 0.7429 (p90) REVERT: R 180 ASP cc_start: 0.9155 (p0) cc_final: 0.8933 (t0) REVERT: R 200 PHE cc_start: 0.7348 (m-10) cc_final: 0.6934 (m-10) REVERT: R 202 VAL cc_start: 0.9052 (m) cc_final: 0.8827 (t) REVERT: R 216 ILE cc_start: 0.7967 (mm) cc_final: 0.7701 (mp) REVERT: R 223 VAL cc_start: 0.8792 (t) cc_final: 0.8271 (t) REVERT: R 227 VAL cc_start: 0.7994 (t) cc_final: 0.7737 (p) REVERT: R 244 TRP cc_start: 0.8893 (m-90) cc_final: 0.7995 (m-90) REVERT: R 245 ASN cc_start: 0.8566 (t0) cc_final: 0.7958 (t0) REVERT: R 247 LYS cc_start: 0.9150 (mttt) cc_final: 0.8497 (mttt) REVERT: S 118 LEU cc_start: 0.8908 (tp) cc_final: 0.8669 (tp) REVERT: S 138 HIS cc_start: 0.8497 (t70) cc_final: 0.8118 (t70) REVERT: S 189 HIS cc_start: 0.8934 (t-170) cc_final: 0.8567 (m90) REVERT: S 216 ILE cc_start: 0.8082 (mm) cc_final: 0.7606 (mm) REVERT: S 226 ILE cc_start: 0.8817 (mt) cc_final: 0.8542 (tp) REVERT: S 228 LEU cc_start: 0.7594 (tt) cc_final: 0.7292 (tt) REVERT: S 247 LYS cc_start: 0.8246 (mttt) cc_final: 0.7958 (mttt) REVERT: S 252 LYS cc_start: 0.8264 (ptmt) cc_final: 0.7908 (mtpt) REVERT: S 253 ASP cc_start: 0.7421 (t0) cc_final: 0.6770 (t0) REVERT: S 258 SER cc_start: 0.7037 (t) cc_final: 0.6662 (t) REVERT: Q 132 ARG cc_start: 0.8181 (mtm-85) cc_final: 0.7797 (mtm-85) REVERT: Q 134 PHE cc_start: 0.8514 (m-80) cc_final: 0.8102 (m-80) REVERT: Q 135 LYS cc_start: 0.8496 (tttt) cc_final: 0.8270 (tttt) REVERT: Q 140 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7438 (mt-10) REVERT: Q 148 LEU cc_start: 0.9100 (tp) cc_final: 0.8835 (tp) REVERT: Q 186 TYR cc_start: 0.7807 (m-80) cc_final: 0.6861 (m-80) REVERT: Q 188 TRP cc_start: 0.8931 (p90) cc_final: 0.8690 (p90) REVERT: Q 190 HIS cc_start: 0.9078 (m90) cc_final: 0.8756 (m90) REVERT: Q 193 VAL cc_start: 0.8000 (p) cc_final: 0.7311 (p) REVERT: Q 194 GLN cc_start: 0.8023 (pm20) cc_final: 0.7357 (tm-30) REVERT: Q 211 ASP cc_start: 0.4219 (t0) cc_final: 0.3918 (t0) REVERT: Q 216 ILE cc_start: 0.5925 (mm) cc_final: 0.5591 (mm) REVERT: Q 217 LEU cc_start: 0.7888 (mp) cc_final: 0.7632 (mp) REVERT: Q 243 THR cc_start: 0.6937 (t) cc_final: 0.6711 (t) REVERT: Q 244 TRP cc_start: 0.7541 (m-90) cc_final: 0.7068 (m-90) REVERT: P 121 GLN cc_start: 0.8544 (mm-40) cc_final: 0.8332 (mp10) REVERT: P 122 VAL cc_start: 0.7584 (t) cc_final: 0.6918 (p) REVERT: P 127 CYS cc_start: 0.8329 (p) cc_final: 0.8037 (t) REVERT: P 129 VAL cc_start: 0.8910 (t) cc_final: 0.8544 (t) REVERT: P 134 PHE cc_start: 0.8521 (m-80) cc_final: 0.7857 (m-80) REVERT: P 162 GLU cc_start: 0.8297 (mt-10) cc_final: 0.7959 (mm-30) REVERT: P 166 VAL cc_start: 0.7609 (p) cc_final: 0.7394 (m) REVERT: P 175 LEU cc_start: 0.8418 (mp) cc_final: 0.8171 (mt) REVERT: P 176 GLN cc_start: 0.8158 (mt0) cc_final: 0.7946 (mt0) REVERT: P 189 HIS cc_start: 0.8479 (t-170) cc_final: 0.8214 (t-170) REVERT: P 190 HIS cc_start: 0.8569 (m90) cc_final: 0.6807 (m90) REVERT: P 214 ARG cc_start: 0.7091 (mmm-85) cc_final: 0.6108 (mmt90) REVERT: P 217 LEU cc_start: 0.8113 (mp) cc_final: 0.7790 (mp) REVERT: P 245 ASN cc_start: 0.8577 (t0) cc_final: 0.8294 (p0) REVERT: P 252 LYS cc_start: 0.8038 (OUTLIER) cc_final: 0.7715 (pttt) REVERT: P 253 ASP cc_start: 0.6855 (t0) cc_final: 0.5960 (p0) REVERT: c 15 TYR cc_start: 0.8019 (t80) cc_final: 0.7521 (t80) REVERT: c 18 ASP cc_start: 0.5140 (OUTLIER) cc_final: 0.4922 (p0) REVERT: c 36 VAL cc_start: 0.8317 (t) cc_final: 0.8003 (t) REVERT: c 48 GLN cc_start: 0.8888 (mt0) cc_final: 0.8644 (mp10) REVERT: c 53 PHE cc_start: 0.7609 (m-10) cc_final: 0.7319 (m-10) REVERT: c 68 MET cc_start: 0.7565 (mmm) cc_final: 0.7346 (mmm) REVERT: c 82 HIS cc_start: 0.7237 (m-70) cc_final: 0.6851 (m-70) REVERT: c 84 ARG cc_start: 0.7960 (ttm-80) cc_final: 0.7425 (ttm-80) REVERT: c 107 ASP cc_start: 0.7570 (p0) cc_final: 0.6722 (p0) REVERT: c 127 LYS cc_start: 0.8477 (mppt) cc_final: 0.8057 (mppt) REVERT: c 129 GLU cc_start: 0.8422 (tp30) cc_final: 0.8004 (tp30) REVERT: c 135 ARG cc_start: 0.7115 (OUTLIER) cc_final: 0.6517 (mmm-85) REVERT: c 137 LYS cc_start: 0.7937 (mttt) cc_final: 0.7135 (mmtp) REVERT: c 139 ARG cc_start: 0.8325 (mmt180) cc_final: 0.8072 (mmt180) REVERT: c 143 GLU cc_start: 0.8739 (mt-10) cc_final: 0.8032 (tp30) REVERT: c 147 GLU cc_start: 0.8817 (mt-10) cc_final: 0.8431 (tp30) REVERT: c 162 HIS cc_start: 0.8333 (p-80) cc_final: 0.7350 (p-80) REVERT: c 163 TYR cc_start: 0.8603 (m-80) cc_final: 0.8055 (m-10) REVERT: c 167 HIS cc_start: 0.8677 (p90) cc_final: 0.7678 (m-70) REVERT: c 171 LEU cc_start: 0.8747 (mt) cc_final: 0.8357 (mm) REVERT: c 184 LYS cc_start: 0.5864 (OUTLIER) cc_final: 0.5359 (tmmt) REVERT: c 233 TRP cc_start: 0.8409 (m-90) cc_final: 0.7395 (m-90) REVERT: c 247 THR cc_start: 0.8752 (p) cc_final: 0.8215 (p) REVERT: c 276 LYS cc_start: 0.8236 (mtpp) cc_final: 0.7892 (mtpp) REVERT: c 302 ASN cc_start: 0.8662 (t0) cc_final: 0.8430 (t0) REVERT: c 306 GLN cc_start: 0.7979 (tt0) cc_final: 0.7701 (tt0) REVERT: c 309 GLU cc_start: 0.6897 (tm-30) cc_final: 0.6236 (tm-30) REVERT: d 33 ILE cc_start: 0.7181 (mm) cc_final: 0.6684 (mm) REVERT: d 37 ARG cc_start: 0.7196 (mtp85) cc_final: 0.6164 (mtp85) REVERT: d 41 HIS cc_start: 0.6918 (m90) cc_final: 0.6117 (m90) REVERT: d 48 GLN cc_start: 0.6862 (tt0) cc_final: 0.6336 (tt0) REVERT: d 69 ASN cc_start: 0.8828 (t0) cc_final: 0.7930 (p0) REVERT: d 97 TYR cc_start: 0.8114 (m-80) cc_final: 0.7854 (m-80) REVERT: d 111 VAL cc_start: 0.8419 (t) cc_final: 0.8034 (m) REVERT: d 129 GLU cc_start: 0.7943 (tt0) cc_final: 0.7604 (tt0) REVERT: d 133 VAL cc_start: 0.8150 (OUTLIER) cc_final: 0.7716 (m) REVERT: d 135 ARG cc_start: 0.7697 (mmt90) cc_final: 0.7197 (mmm-85) REVERT: d 143 GLU cc_start: 0.8460 (pt0) cc_final: 0.7970 (pt0) REVERT: d 153 TYR cc_start: 0.6106 (m-80) cc_final: 0.5890 (m-80) REVERT: d 166 MET cc_start: 0.8238 (mpt) cc_final: 0.7858 (ttp) REVERT: d 167 HIS cc_start: 0.8649 (p90) cc_final: 0.7974 (p90) REVERT: d 197 TYR cc_start: 0.7460 (t80) cc_final: 0.7053 (t80) REVERT: d 198 TYR cc_start: 0.7141 (t80) cc_final: 0.6780 (t80) REVERT: d 229 ASP cc_start: 0.8798 (t0) cc_final: 0.8126 (t0) REVERT: d 239 ARG cc_start: 0.8295 (OUTLIER) cc_final: 0.7329 (mmp80) REVERT: d 248 PHE cc_start: 0.8529 (m-80) cc_final: 0.8087 (m-80) REVERT: d 256 PHE cc_start: 0.7643 (m-80) cc_final: 0.7409 (m-10) REVERT: d 270 GLU cc_start: 0.8325 (tp30) cc_final: 0.7920 (tp30) REVERT: d 272 LEU cc_start: 0.8641 (tp) cc_final: 0.8358 (tp) REVERT: d 278 ARG cc_start: 0.8165 (mmm160) cc_final: 0.7628 (mmm160) REVERT: d 280 LEU cc_start: 0.8020 (OUTLIER) cc_final: 0.7667 (pp) REVERT: d 281 ILE cc_start: 0.8334 (mt) cc_final: 0.7807 (mt) REVERT: d 283 HIS cc_start: 0.7825 (t-90) cc_final: 0.7281 (t70) REVERT: d 285 HIS cc_start: 0.7866 (p-80) cc_final: 0.6560 (p-80) REVERT: d 291 LEU cc_start: 0.8381 (OUTLIER) cc_final: 0.7386 (pp) REVERT: d 292 LEU cc_start: 0.8615 (tt) cc_final: 0.8184 (tt) REVERT: d 295 ARG cc_start: 0.8033 (ttp80) cc_final: 0.6903 (ttp-170) REVERT: d 302 ASN cc_start: 0.8122 (t0) cc_final: 0.7868 (t0) REVERT: d 306 GLN cc_start: 0.7134 (pt0) cc_final: 0.6610 (pp30) REVERT: d 325 TYR cc_start: 0.7313 (OUTLIER) cc_final: 0.7030 (m-80) REVERT: d 344 ASN cc_start: 0.5361 (OUTLIER) cc_final: 0.5106 (t0) REVERT: d 351 GLU cc_start: 0.8636 (mm-30) cc_final: 0.8370 (mm-30) REVERT: d 384 TRP cc_start: 0.8435 (t60) cc_final: 0.8232 (t60) REVERT: d 392 LEU cc_start: 0.8950 (mt) cc_final: 0.8736 (mt) REVERT: d 397 TYR cc_start: 0.7375 (OUTLIER) cc_final: 0.6814 (m-80) REVERT: b 13 ARG cc_start: 0.8275 (ptm160) cc_final: 0.7814 (ptp90) REVERT: b 35 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8234 (mt-10) REVERT: b 61 ASP cc_start: 0.4259 (OUTLIER) cc_final: 0.3075 (p0) REVERT: b 64 TYR cc_start: 0.7435 (m-80) cc_final: 0.6795 (m-80) REVERT: b 90 SER cc_start: 0.8150 (t) cc_final: 0.7939 (p) REVERT: b 93 SER cc_start: 0.7614 (m) cc_final: 0.7233 (p) REVERT: b 98 TYR cc_start: 0.6721 (m-10) cc_final: 0.6323 (m-10) REVERT: b 102 GLN cc_start: 0.8833 (tt0) cc_final: 0.8473 (tp40) REVERT: b 115 ASP cc_start: 0.9207 (p0) cc_final: 0.8966 (p0) REVERT: b 118 ASN cc_start: 0.8837 (m-40) cc_final: 0.8467 (t0) REVERT: b 129 GLU cc_start: 0.7860 (mt-10) cc_final: 0.7418 (mt-10) REVERT: b 131 ARG cc_start: 0.7025 (mpt180) cc_final: 0.6809 (mmt-90) REVERT: b 135 ARG cc_start: 0.8637 (mtt180) cc_final: 0.8321 (ttt180) REVERT: b 137 LYS cc_start: 0.8274 (ttmm) cc_final: 0.8070 (ttmm) REVERT: b 138 TYR cc_start: 0.5657 (OUTLIER) cc_final: 0.5351 (t80) REVERT: b 147 GLU cc_start: 0.8462 (pt0) cc_final: 0.7785 (tt0) REVERT: b 166 MET cc_start: 0.6009 (pp-130) cc_final: 0.5463 (ppp) REVERT: b 237 SER cc_start: 0.8504 (t) cc_final: 0.8161 (p) REVERT: b 256 PHE cc_start: 0.6780 (m-80) cc_final: 0.5973 (m-10) REVERT: b 260 LYS cc_start: 0.8987 (ttmt) cc_final: 0.8725 (tptt) REVERT: b 274 GLU cc_start: 0.8237 (tt0) cc_final: 0.7975 (tt0) REVERT: b 276 LYS cc_start: 0.8586 (ptmt) cc_final: 0.8356 (ptmt) REVERT: b 297 LEU cc_start: 0.8268 (mp) cc_final: 0.7830 (mp) REVERT: b 304 THR cc_start: 0.7618 (m) cc_final: 0.6866 (p) REVERT: b 321 GLU cc_start: 0.8392 (tp30) cc_final: 0.7970 (tp30) REVERT: b 327 TRP cc_start: 0.8041 (t-100) cc_final: 0.7588 (t-100) REVERT: a 18 ASP cc_start: 0.7518 (m-30) cc_final: 0.7021 (t0) REVERT: a 35 GLU cc_start: 0.8367 (mt-10) cc_final: 0.7717 (tm-30) REVERT: a 47 ILE cc_start: 0.7311 (mt) cc_final: 0.7103 (mt) REVERT: a 53 PHE cc_start: 0.8293 (m-80) cc_final: 0.7894 (m-80) REVERT: a 64 TYR cc_start: 0.8672 (m-80) cc_final: 0.8032 (m-80) REVERT: a 66 SER cc_start: 0.6590 (OUTLIER) cc_final: 0.5463 (p) REVERT: a 68 MET cc_start: 0.7257 (tpp) cc_final: 0.7055 (tpp) REVERT: a 78 ILE cc_start: 0.9050 (tt) cc_final: 0.8631 (tt) REVERT: a 94 HIS cc_start: 0.7684 (p90) cc_final: 0.6916 (p90) REVERT: a 135 ARG cc_start: 0.6961 (mmp-170) cc_final: 0.6698 (mmm-85) REVERT: a 139 ARG cc_start: 0.8133 (OUTLIER) cc_final: 0.7933 (ttt180) REVERT: a 140 HIS cc_start: 0.7371 (t70) cc_final: 0.6711 (t70) REVERT: a 163 TYR cc_start: 0.7795 (m-80) cc_final: 0.7594 (m-80) REVERT: a 168 GLN cc_start: 0.8389 (mt0) cc_final: 0.8072 (pm20) REVERT: a 171 LEU cc_start: 0.8414 (mt) cc_final: 0.8113 (mt) REVERT: a 199 CYS cc_start: 0.6418 (m) cc_final: 0.5200 (p) REVERT: a 208 ILE cc_start: 0.8711 (pt) cc_final: 0.8369 (mm) REVERT: a 214 THR cc_start: 0.5809 (OUTLIER) cc_final: 0.5570 (m) REVERT: a 228 ILE cc_start: 0.7290 (mt) cc_final: 0.6758 (mp) REVERT: a 236 ASN cc_start: 0.6895 (t0) cc_final: 0.6374 (t0) REVERT: a 240 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7900 (tm) REVERT: a 246 ASP cc_start: 0.7387 (t0) cc_final: 0.6310 (t70) REVERT: a 247 THR cc_start: 0.8118 (OUTLIER) cc_final: 0.7339 (t) REVERT: a 251 LYS cc_start: 0.8817 (ptpt) cc_final: 0.8307 (mmmt) REVERT: a 276 LYS cc_start: 0.8124 (ttmm) cc_final: 0.7841 (ttmm) REVERT: a 277 HIS cc_start: 0.8543 (t-90) cc_final: 0.8191 (t-90) REVERT: a 295 ARG cc_start: 0.6948 (ptm-80) cc_final: 0.6572 (ttp-170) REVERT: a 297 LEU cc_start: 0.8664 (mt) cc_final: 0.7934 (mt) REVERT: a 300 ASP cc_start: 0.7070 (t70) cc_final: 0.6756 (t0) REVERT: a 318 VAL cc_start: 0.7328 (t) cc_final: 0.7051 (m) REVERT: a 357 TYR cc_start: 0.5830 (OUTLIER) cc_final: 0.5322 (m-80) REVERT: a 376 MET cc_start: 0.7859 (mmm) cc_final: 0.7467 (mmm) REVERT: a 385 LEU cc_start: 0.8919 (mt) cc_final: 0.8659 (tt) REVERT: a 396 PRO cc_start: 0.7981 (Cg_exo) cc_final: 0.7765 (Cg_endo) outliers start: 243 outliers final: 76 residues processed: 1777 average time/residue: 0.2122 time to fit residues: 588.9221 Evaluate side-chains 1450 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 116 poor density : 1334 time to evaluate : 1.262 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 197 optimal weight: 7.9990 chunk 388 optimal weight: 0.0040 chunk 215 optimal weight: 9.9990 chunk 20 optimal weight: 9.9990 chunk 132 optimal weight: 9.9990 chunk 261 optimal weight: 8.9990 chunk 248 optimal weight: 4.9990 chunk 207 optimal weight: 7.9990 chunk 401 optimal weight: 0.0770 chunk 155 optimal weight: 0.0050 chunk 244 optimal weight: 8.9990 overall best weight: 2.6168 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 102 GLN C 176 ASN ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 130 GLN ** D 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 73 HIS B 219 ASN ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 361 ASN ** B 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 118 HIS ** A 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 343 ASN R 123 ASN R 145 ASN R 190 HIS R 232 ASN ** Q 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 73 GLN c 95 HIS ** c 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 213 HIS c 283 HIS c 329 ASN d 114 HIS d 151 ASN ** b 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 140 HIS ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 222 GLN ** b 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 306 GLN b 404 GLN a 120 HIS ** a 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 167 HIS ** a 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 288 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3879 r_free = 0.3879 target = 0.124438 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3521 r_free = 0.3521 target = 0.101167 restraints weight = 87787.600| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3575 r_free = 0.3575 target = 0.104893 restraints weight = 49781.744| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3611 r_free = 0.3611 target = 0.107427 restraints weight = 32722.062| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.109324 restraints weight = 23970.389| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.110652 restraints weight = 18489.629| |-----------------------------------------------------------------------------| r_work (final): 0.3627 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7339 moved from start: 0.3980 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.102 32595 Z= 0.195 Angle : 0.852 19.811 44488 Z= 0.432 Chirality : 0.054 0.948 4987 Planarity : 0.006 0.105 5694 Dihedral : 9.096 72.781 4739 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 13.72 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.16 % Favored : 91.66 % Rotamer: Outliers : 0.52 % Allowed : 4.27 % Favored : 95.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.36 % 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: -2.25 (0.13), residues: 4043 helix: -0.38 (0.27), residues: 410 sheet: -1.41 (0.16), residues: 960 loop : -1.79 (0.11), residues: 2673 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG D 268 TYR 0.033 0.002 TYR d 325 PHE 0.024 0.002 PHE B 258 TRP 0.024 0.002 TRP C 89 HIS 0.017 0.002 HIS a 288 Details of bonding type rmsd/Z covalent geometry : bond 0.00429 / 0.19 (32527) covalent geometry : angle 0.80752 / 0.42 (44340) SS BOND : bond 0.00516 / 0.34 ( 56) SS BOND : angle 2.47352 / 1.54 ( 112) hydrogen bonds : bond 0.04897 / 3.25 ( 866) hydrogen bonds : angle 7.23333 / 5.04 ( 2061) link_BETA1-4 : bond 0.02690 / 1.28 ( 8) link_BETA1-4 : angle 8.62846 / 5.14 ( 24) link_NAG-ASN : bond 0.01215 / 0.58 ( 4) link_NAG-ASN : angle 8.64900 / 5.06 ( 12) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1574 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 1556 time to evaluate : 0.953 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 9 ASN cc_start: 0.8673 (t0) cc_final: 0.7433 (t0) REVERT: C 10 LYS cc_start: 0.8541 (mmpt) cc_final: 0.8286 (mmpt) REVERT: C 16 LYS cc_start: 0.7265 (mttm) cc_final: 0.6984 (tptm) REVERT: C 21 ARG cc_start: 0.8195 (ttt90) cc_final: 0.7734 (ttm-80) REVERT: C 30 GLN cc_start: 0.7832 (tp40) cc_final: 0.7381 (mm-40) REVERT: C 45 GLU cc_start: 0.8836 (mm-30) cc_final: 0.8264 (mm-30) REVERT: C 50 LYS cc_start: 0.7288 (tptt) cc_final: 0.6899 (mmmt) REVERT: C 71 LYS cc_start: 0.8635 (tptp) cc_final: 0.8399 (tptp) REVERT: C 75 ASP cc_start: 0.6906 (t0) cc_final: 0.6665 (t0) REVERT: C 76 TYR cc_start: 0.8614 (t80) cc_final: 0.8322 (t80) REVERT: C 79 GLN cc_start: 0.8549 (tp-100) cc_final: 0.8259 (tp-100) REVERT: C 87 PHE cc_start: 0.8802 (m-80) cc_final: 0.8302 (m-10) REVERT: C 109 GLU cc_start: 0.8286 (tp30) cc_final: 0.7931 (tp30) REVERT: C 112 GLU cc_start: 0.6718 (tp30) cc_final: 0.6438 (tp30) REVERT: C 113 GLU cc_start: 0.7731 (tm-30) cc_final: 0.7212 (tm-30) REVERT: C 117 ASP cc_start: 0.8345 (t0) cc_final: 0.7587 (t0) REVERT: C 123 LYS cc_start: 0.9029 (tptp) cc_final: 0.8551 (tptp) REVERT: C 125 HIS cc_start: 0.7261 (t70) cc_final: 0.7000 (t70) REVERT: C 132 MET cc_start: 0.8259 (tpt) cc_final: 0.7917 (tpp) REVERT: C 147 VAL cc_start: 0.8657 (p) cc_final: 0.8189 (p) REVERT: C 161 LYS cc_start: 0.8803 (mtmm) cc_final: 0.8532 (mtmm) REVERT: C 171 TRP cc_start: 0.8317 (t-100) cc_final: 0.7963 (t-100) REVERT: C 177 LYS cc_start: 0.8025 (mtpt) cc_final: 0.7518 (mtpp) REVERT: C 181 TYR cc_start: 0.8139 (t80) cc_final: 0.7850 (t80) REVERT: C 183 HIS cc_start: 0.8337 (p-80) cc_final: 0.7768 (p-80) REVERT: C 188 TYR cc_start: 0.7962 (t80) cc_final: 0.7073 (t80) REVERT: C 200 SER cc_start: 0.8975 (m) cc_final: 0.8494 (p) REVERT: C 201 PHE cc_start: 0.8826 (t80) cc_final: 0.8507 (t80) REVERT: C 223 GLN cc_start: 0.8607 (mm110) cc_final: 0.8274 (mm-40) REVERT: C 235 THR cc_start: 0.7604 (m) cc_final: 0.6896 (t) REVERT: C 267 LEU cc_start: 0.9450 (tt) cc_final: 0.9242 (tt) REVERT: C 282 ASP cc_start: 0.8221 (p0) cc_final: 0.6391 (p0) REVERT: C 288 PHE cc_start: 0.8261 (m-80) cc_final: 0.7646 (m-80) REVERT: C 291 ILE cc_start: 0.9415 (tt) cc_final: 0.9015 (tp) REVERT: C 299 ASP cc_start: 0.7836 (m-30) cc_final: 0.7615 (m-30) REVERT: C 303 LYS cc_start: 0.8386 (ttmm) cc_final: 0.8138 (ttmm) REVERT: C 316 ILE cc_start: 0.7957 (pt) cc_final: 0.7668 (pt) REVERT: C 322 LYS cc_start: 0.8628 (mptt) cc_final: 0.8383 (mmtt) REVERT: C 342 GLU cc_start: 0.8648 (mt-10) cc_final: 0.8111 (mp0) REVERT: C 343 ASN cc_start: 0.8013 (t0) cc_final: 0.6816 (t0) REVERT: C 353 PHE cc_start: 0.7387 (t80) cc_final: 0.6921 (t80) REVERT: C 359 THR cc_start: 0.8329 (t) cc_final: 0.7923 (m) REVERT: C 362 ILE cc_start: 0.8225 (tp) cc_final: 0.7566 (tt) REVERT: C 389 VAL cc_start: 0.9242 (m) cc_final: 0.8958 (p) REVERT: C 409 SER cc_start: 0.9191 (t) cc_final: 0.8982 (p) REVERT: C 410 TRP cc_start: 0.8976 (t-100) cc_final: 0.8666 (t-100) REVERT: C 422 ILE cc_start: 0.9035 (mt) cc_final: 0.8819 (mm) REVERT: C 426 LEU cc_start: 0.8995 (tp) cc_final: 0.8728 (tp) REVERT: D 29 LEU cc_start: 0.8467 (mp) cc_final: 0.8256 (mp) REVERT: D 30 GLN cc_start: 0.8466 (tt0) cc_final: 0.8259 (tp-100) REVERT: D 32 GLN cc_start: 0.6232 (tp40) cc_final: 0.5643 (tp40) REVERT: D 35 ASN cc_start: 0.8718 (t0) cc_final: 0.8498 (t0) REVERT: D 51 TYR cc_start: 0.8268 (p90) cc_final: 0.7886 (p90) REVERT: D 52 LYS cc_start: 0.7797 (tptp) cc_final: 0.7430 (tptp) REVERT: D 71 LYS cc_start: 0.8937 (mttt) cc_final: 0.8713 (mttp) REVERT: D 99 GLU cc_start: 0.8505 (mp0) cc_final: 0.8244 (mp0) REVERT: D 102 GLN cc_start: 0.8357 (tm-30) cc_final: 0.8126 (tm-30) REVERT: D 150 ASN cc_start: 0.8625 (m110) cc_final: 0.8212 (m110) REVERT: D 175 ASP cc_start: 0.8191 (t0) cc_final: 0.7735 (t0) REVERT: D 176 ASN cc_start: 0.8734 (p0) cc_final: 0.8502 (p0) REVERT: D 190 PHE cc_start: 0.9000 (p90) cc_final: 0.8723 (p90) REVERT: D 204 LEU cc_start: 0.7836 (tp) cc_final: 0.7468 (tp) REVERT: D 214 LEU cc_start: 0.8914 (pp) cc_final: 0.8573 (tt) REVERT: D 217 ASN cc_start: 0.8121 (t0) cc_final: 0.7710 (t0) REVERT: D 230 VAL cc_start: 0.8991 (t) cc_final: 0.8263 (p) REVERT: D 234 PHE cc_start: 0.9142 (p90) cc_final: 0.8885 (p90) REVERT: D 241 PHE cc_start: 0.8668 (t80) cc_final: 0.8380 (t80) REVERT: D 270 GLU cc_start: 0.7978 (tt0) cc_final: 0.7411 (mp0) REVERT: D 280 SER cc_start: 0.8441 (m) cc_final: 0.8177 (p) REVERT: D 297 VAL cc_start: 0.8820 (p) cc_final: 0.8568 (m) REVERT: D 309 TYR cc_start: 0.6849 (t80) cc_final: 0.6328 (t80) REVERT: D 343 ASN cc_start: 0.8258 (p0) cc_final: 0.8013 (m-40) REVERT: D 356 HIS cc_start: 0.8126 (m90) cc_final: 0.7230 (m-70) REVERT: D 363 HIS cc_start: 0.8717 (m170) cc_final: 0.8365 (m170) REVERT: B 3 HIS cc_start: 0.8894 (t-90) cc_final: 0.8584 (t70) REVERT: B 39 ILE cc_start: 0.8301 (mt) cc_final: 0.8098 (mt) REVERT: B 52 LYS cc_start: 0.8277 (tttm) cc_final: 0.7626 (ptpt) REVERT: B 59 VAL cc_start: 0.8812 (t) cc_final: 0.8248 (t) REVERT: B 88 MET cc_start: 0.8410 (tmm) cc_final: 0.7949 (tmm) REVERT: B 107 TYR cc_start: 0.7717 (p90) cc_final: 0.6738 (p90) REVERT: B 109 GLU cc_start: 0.7351 (mm-30) cc_final: 0.6368 (mm-30) REVERT: B 123 LYS cc_start: 0.8431 (mtpp) cc_final: 0.7966 (mtpp) REVERT: B 177 LYS cc_start: 0.7711 (ptpt) cc_final: 0.7172 (ptmm) REVERT: B 183 HIS cc_start: 0.7498 (t70) cc_final: 0.6972 (t70) REVERT: B 187 ASN cc_start: 0.8426 (p0) cc_final: 0.8033 (p0) REVERT: B 217 ASN cc_start: 0.8373 (t0) cc_final: 0.7740 (t0) REVERT: B 219 ASN cc_start: 0.8955 (t0) cc_final: 0.8676 (t0) REVERT: B 224 ARG cc_start: 0.8413 (ttm110) cc_final: 0.8167 (mtp-110) REVERT: B 230 VAL cc_start: 0.9281 (t) cc_final: 0.8566 (p) REVERT: B 231 HIS cc_start: 0.8677 (p-80) cc_final: 0.8334 (p90) REVERT: B 233 PRO cc_start: 0.8949 (Cg_exo) cc_final: 0.8353 (Cg_endo) REVERT: B 316 ILE cc_start: 0.8051 (tt) cc_final: 0.7812 (tt) REVERT: B 335 SER cc_start: 0.8434 (t) cc_final: 0.8103 (p) REVERT: B 340 ILE cc_start: 0.8368 (mt) cc_final: 0.8058 (mm) REVERT: B 341 LYS cc_start: 0.9077 (tttm) cc_final: 0.8559 (ttpp) REVERT: B 349 GLU cc_start: 0.8297 (pm20) cc_final: 0.7708 (pm20) REVERT: B 363 HIS cc_start: 0.7478 (m-70) cc_final: 0.7261 (m-70) REVERT: B 390 ASP cc_start: 0.7723 (t0) cc_final: 0.7216 (p0) REVERT: B 394 GLN cc_start: 0.7500 (pp30) cc_final: 0.6251 (pp30) REVERT: B 412 LYS cc_start: 0.8784 (mttm) cc_final: 0.8549 (mttm) REVERT: A 24 TYR cc_start: 0.8241 (m-80) cc_final: 0.8018 (m-80) REVERT: A 35 ASN cc_start: 0.7835 (t0) cc_final: 0.7478 (t0) REVERT: A 36 THR cc_start: 0.7245 (t) cc_final: 0.6887 (p) REVERT: A 45 GLU cc_start: 0.7988 (tp30) cc_final: 0.7500 (tp30) REVERT: A 50 LYS cc_start: 0.8412 (ptmt) cc_final: 0.7897 (ptmt) REVERT: A 52 LYS cc_start: 0.8798 (ptmm) cc_final: 0.8480 (ptmm) REVERT: A 70 SER cc_start: 0.7884 (p) cc_final: 0.7234 (p) REVERT: A 71 LYS cc_start: 0.8151 (mmmm) cc_final: 0.7748 (mmmm) REVERT: A 109 GLU cc_start: 0.7709 (tt0) cc_final: 0.7350 (tm-30) REVERT: A 112 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8181 (mt-10) REVERT: A 128 THR cc_start: 0.7892 (p) cc_final: 0.7586 (p) REVERT: A 129 VAL cc_start: 0.7311 (OUTLIER) cc_final: 0.6986 (m) REVERT: A 130 GLN cc_start: 0.7807 (mp10) cc_final: 0.6866 (mp10) REVERT: A 150 ASN cc_start: 0.8036 (m110) cc_final: 0.7489 (t0) REVERT: A 156 LYS cc_start: 0.8765 (tttp) cc_final: 0.8536 (tptt) REVERT: A 161 LYS cc_start: 0.7201 (mmmm) cc_final: 0.6785 (tptp) REVERT: A 174 PHE cc_start: 0.8684 (m-80) cc_final: 0.8462 (m-10) REVERT: A 184 GLU cc_start: 0.8223 (mp0) cc_final: 0.7518 (mp0) REVERT: A 186 TYR cc_start: 0.7655 (m-80) cc_final: 0.7232 (m-80) REVERT: A 192 GLU cc_start: 0.7990 (tp30) cc_final: 0.6979 (tt0) REVERT: A 193 TYR cc_start: 0.7446 (t80) cc_final: 0.6279 (t80) REVERT: A 205 GLN cc_start: 0.7456 (mt0) cc_final: 0.6843 (mt0) REVERT: A 219 ASN cc_start: 0.8430 (m-40) cc_final: 0.8059 (t0) REVERT: A 229 ILE cc_start: 0.8458 (tt) cc_final: 0.8071 (tt) REVERT: A 241 PHE cc_start: 0.7874 (t80) cc_final: 0.7480 (t80) REVERT: A 242 GLU cc_start: 0.8610 (mt-10) cc_final: 0.8303 (mt-10) REVERT: A 255 VAL cc_start: 0.9059 (p) cc_final: 0.8812 (p) REVERT: A 303 LYS cc_start: 0.8336 (tmmt) cc_final: 0.7659 (tmmt) REVERT: A 342 GLU cc_start: 0.7418 (mm-30) cc_final: 0.7145 (mm-30) REVERT: A 344 ASP cc_start: 0.8399 (p0) cc_final: 0.7566 (p0) REVERT: A 359 THR cc_start: 0.7520 (t) cc_final: 0.7284 (m) REVERT: A 382 LYS cc_start: 0.8357 (mmtp) cc_final: 0.8060 (mmtp) REVERT: A 394 GLN cc_start: 0.8442 (pp30) cc_final: 0.8092 (pp30) REVERT: R 116 ILE cc_start: 0.8683 (mt) cc_final: 0.8342 (tp) REVERT: R 127 CYS cc_start: 0.8970 (p) cc_final: 0.8626 (t) REVERT: R 135 LYS cc_start: 0.8698 (tttt) cc_final: 0.8066 (tttt) REVERT: R 143 ILE cc_start: 0.8792 (mt) cc_final: 0.8253 (tp) REVERT: R 171 LYS cc_start: 0.9199 (ttpt) cc_final: 0.8870 (ttpt) REVERT: R 180 ASP cc_start: 0.8885 (p0) cc_final: 0.8662 (t0) REVERT: R 186 TYR cc_start: 0.8183 (m-80) cc_final: 0.7748 (m-80) REVERT: R 187 ASN cc_start: 0.8889 (p0) cc_final: 0.8431 (t0) REVERT: R 189 HIS cc_start: 0.8169 (t-170) cc_final: 0.7944 (t-90) REVERT: R 193 VAL cc_start: 0.8947 (p) cc_final: 0.8374 (m) REVERT: R 200 PHE cc_start: 0.7964 (m-10) cc_final: 0.7652 (m-10) REVERT: R 214 ARG cc_start: 0.7310 (mtt180) cc_final: 0.6565 (mtt-85) REVERT: R 216 ILE cc_start: 0.8428 (mm) cc_final: 0.8216 (mm) REVERT: R 217 LEU cc_start: 0.8438 (mp) cc_final: 0.8215 (mp) REVERT: R 227 VAL cc_start: 0.8881 (t) cc_final: 0.8671 (p) REVERT: R 228 LEU cc_start: 0.7669 (tt) cc_final: 0.7064 (tt) REVERT: R 240 SER cc_start: 0.8105 (m) cc_final: 0.7435 (p) REVERT: R 244 TRP cc_start: 0.9070 (m-90) cc_final: 0.8459 (m-90) REVERT: R 245 ASN cc_start: 0.8962 (t0) cc_final: 0.7564 (t0) REVERT: R 247 LYS cc_start: 0.9236 (mttt) cc_final: 0.8591 (mttt) REVERT: S 116 ILE cc_start: 0.8799 (mt) cc_final: 0.8547 (pt) REVERT: S 135 LYS cc_start: 0.9220 (ttpp) cc_final: 0.8712 (ttpp) REVERT: S 138 HIS cc_start: 0.8070 (t70) cc_final: 0.7739 (t70) REVERT: S 187 ASN cc_start: 0.7946 (p0) cc_final: 0.7636 (p0) REVERT: S 211 ASP cc_start: 0.7679 (t0) cc_final: 0.6310 (t0) REVERT: S 214 ARG cc_start: 0.7101 (mmt-90) cc_final: 0.6464 (mmt-90) REVERT: S 216 ILE cc_start: 0.7913 (mm) cc_final: 0.7533 (mm) REVERT: S 228 LEU cc_start: 0.7570 (tt) cc_final: 0.7291 (tt) REVERT: S 247 LYS cc_start: 0.9191 (mttt) cc_final: 0.8661 (mttt) REVERT: Q 116 ILE cc_start: 0.8943 (mt) cc_final: 0.8545 (mt) REVERT: Q 132 ARG cc_start: 0.8191 (mtm-85) cc_final: 0.7630 (mtm-85) REVERT: Q 134 PHE cc_start: 0.8475 (m-80) cc_final: 0.8112 (m-80) REVERT: Q 135 LYS cc_start: 0.8868 (tttt) cc_final: 0.8514 (tttt) REVERT: Q 186 TYR cc_start: 0.8000 (m-80) cc_final: 0.7059 (m-80) REVERT: Q 190 HIS cc_start: 0.9140 (m90) cc_final: 0.8699 (m90) REVERT: Q 199 ARG cc_start: 0.6657 (ptp90) cc_final: 0.6426 (mtm110) REVERT: Q 211 ASP cc_start: 0.5823 (t0) cc_final: 0.5283 (t0) REVERT: Q 244 TRP cc_start: 0.7830 (m-90) cc_final: 0.7582 (m-90) REVERT: P 129 VAL cc_start: 0.8623 (t) cc_final: 0.7948 (t) REVERT: P 134 PHE cc_start: 0.8174 (m-80) cc_final: 0.7548 (m-80) REVERT: P 143 ILE cc_start: 0.8455 (mm) cc_final: 0.7947 (tp) REVERT: P 190 HIS cc_start: 0.8539 (m90) cc_final: 0.7672 (m-70) REVERT: P 201 THR cc_start: 0.5914 (t) cc_final: 0.5256 (t) REVERT: P 214 ARG cc_start: 0.7792 (mmm-85) cc_final: 0.7462 (mmt90) REVERT: c 16 ILE cc_start: 0.8700 (mp) cc_final: 0.8000 (mp) REVERT: c 26 ARG cc_start: 0.8015 (mmm-85) cc_final: 0.7435 (mmm-85) REVERT: c 28 ASP cc_start: 0.8539 (m-30) cc_final: 0.8276 (m-30) REVERT: c 48 GLN cc_start: 0.8064 (mt0) cc_final: 0.7513 (mt0) REVERT: c 65 MET cc_start: 0.8282 (ttm) cc_final: 0.7836 (ttm) REVERT: c 67 PHE cc_start: 0.7759 (p90) cc_final: 0.7471 (p90) REVERT: c 74 LYS cc_start: 0.9195 (ttpp) cc_final: 0.8803 (ttpp) REVERT: c 84 ARG cc_start: 0.7505 (ttm-80) cc_final: 0.7240 (ttm-80) REVERT: c 86 SER cc_start: 0.8689 (m) cc_final: 0.8294 (p) REVERT: c 127 LYS cc_start: 0.8392 (mppt) cc_final: 0.8161 (mppt) REVERT: c 137 LYS cc_start: 0.8792 (mttt) cc_final: 0.7383 (mmtp) REVERT: c 151 ASN cc_start: 0.8417 (m110) cc_final: 0.7930 (m110) REVERT: c 163 TYR cc_start: 0.8267 (m-80) cc_final: 0.7717 (m-10) REVERT: c 168 GLN cc_start: 0.8178 (tp-100) cc_final: 0.6975 (tp-100) REVERT: c 224 ARG cc_start: 0.7966 (tpp-160) cc_final: 0.7684 (tpp-160) REVERT: c 226 TYR cc_start: 0.7757 (p90) cc_final: 0.7525 (p90) REVERT: c 231 LYS cc_start: 0.8385 (mmtm) cc_final: 0.8158 (mmtm) REVERT: c 240 LEU cc_start: 0.8619 (OUTLIER) cc_final: 0.8389 (pp) REVERT: c 280 LEU cc_start: 0.8962 (tp) cc_final: 0.8754 (pp) REVERT: c 302 ASN cc_start: 0.8904 (t0) cc_final: 0.8574 (t0) REVERT: c 309 GLU cc_start: 0.7206 (tm-30) cc_final: 0.6664 (tm-30) REVERT: c 316 PHE cc_start: 0.8294 (m-80) cc_final: 0.8080 (m-80) REVERT: c 325 TYR cc_start: 0.8236 (p90) cc_final: 0.7647 (p90) REVERT: c 389 THR cc_start: 0.9211 (t) cc_final: 0.8980 (t) REVERT: c 393 CYS cc_start: 0.8668 (m) cc_final: 0.8459 (m) REVERT: d 15 TYR cc_start: 0.7116 (t80) cc_final: 0.6665 (t80) REVERT: d 26 ARG cc_start: 0.6881 (mtt-85) cc_final: 0.6599 (mtt-85) REVERT: d 31 ILE cc_start: 0.8963 (mm) cc_final: 0.8721 (mm) REVERT: d 33 ILE cc_start: 0.8447 (mm) cc_final: 0.8132 (mm) REVERT: d 39 ASP cc_start: 0.8306 (m-30) cc_final: 0.7905 (m-30) REVERT: d 48 GLN cc_start: 0.7238 (tt0) cc_final: 0.6302 (tt0) REVERT: d 97 TYR cc_start: 0.8592 (m-80) cc_final: 0.7083 (m-80) REVERT: d 111 VAL cc_start: 0.8365 (t) cc_final: 0.8028 (m) REVERT: d 113 PHE cc_start: 0.8822 (p90) cc_final: 0.8486 (p90) REVERT: d 135 ARG cc_start: 0.8232 (mmt90) cc_final: 0.7968 (mmm-85) REVERT: d 148 LEU cc_start: 0.9243 (mm) cc_final: 0.8552 (mm) REVERT: d 151 ASN cc_start: 0.7603 (OUTLIER) cc_final: 0.7380 (p0) REVERT: d 152 ARG cc_start: 0.7774 (mtm110) cc_final: 0.7118 (mtm110) REVERT: d 156 LYS cc_start: 0.8017 (pptt) cc_final: 0.7627 (pptt) REVERT: d 184 LYS cc_start: 0.8387 (mmpt) cc_final: 0.7996 (tttm) REVERT: d 226 TYR cc_start: 0.7533 (m-10) cc_final: 0.7316 (m-10) REVERT: d 239 ARG cc_start: 0.8173 (mpt180) cc_final: 0.7568 (mmt90) REVERT: d 248 PHE cc_start: 0.8054 (m-80) cc_final: 0.7844 (m-80) REVERT: d 256 PHE cc_start: 0.8076 (m-80) cc_final: 0.7802 (m-10) REVERT: d 270 GLU cc_start: 0.8430 (tp30) cc_final: 0.7905 (tp30) REVERT: d 278 ARG cc_start: 0.8547 (mmm160) cc_final: 0.8071 (mmm160) REVERT: d 281 ILE cc_start: 0.8421 (mt) cc_final: 0.8202 (mm) REVERT: d 283 HIS cc_start: 0.7758 (t-90) cc_final: 0.7403 (t-90) REVERT: d 284 LEU cc_start: 0.8953 (mt) cc_final: 0.8613 (mt) REVERT: d 285 HIS cc_start: 0.7519 (p-80) cc_final: 0.6945 (p-80) REVERT: d 292 LEU cc_start: 0.9145 (tt) cc_final: 0.8629 (tt) REVERT: d 295 ARG cc_start: 0.7823 (ttp-170) cc_final: 0.7099 (ttp-170) REVERT: d 302 ASN cc_start: 0.8767 (t0) cc_final: 0.8487 (t0) REVERT: d 315 ASN cc_start: 0.8486 (p0) cc_final: 0.8202 (p0) REVERT: d 326 THR cc_start: 0.7531 (m) cc_final: 0.6699 (m) REVERT: d 351 GLU cc_start: 0.8667 (mm-30) cc_final: 0.8168 (mm-30) REVERT: d 384 TRP cc_start: 0.8014 (t60) cc_final: 0.7678 (t60) REVERT: d 397 TYR cc_start: 0.7528 (m-80) cc_final: 0.7167 (m-80) REVERT: b 35 GLU cc_start: 0.7749 (mt-10) cc_final: 0.7327 (mt-10) REVERT: b 39 ASP cc_start: 0.7211 (m-30) cc_final: 0.6921 (m-30) REVERT: b 65 MET cc_start: 0.8323 (ttm) cc_final: 0.8101 (ttm) REVERT: b 67 PHE cc_start: 0.6342 (p90) cc_final: 0.6131 (p90) REVERT: b 90 SER cc_start: 0.8819 (t) cc_final: 0.8560 (p) REVERT: b 129 GLU cc_start: 0.7305 (mt-10) cc_final: 0.7078 (mt-10) REVERT: b 137 LYS cc_start: 0.8724 (ttmm) cc_final: 0.8334 (ttmm) REVERT: b 138 TYR cc_start: 0.6436 (t80) cc_final: 0.6076 (t80) REVERT: b 143 GLU cc_start: 0.7980 (pt0) cc_final: 0.7768 (pt0) REVERT: b 152 ARG cc_start: 0.7883 (mtm110) cc_final: 0.7590 (ttm-80) REVERT: b 166 MET cc_start: 0.6925 (ptt) cc_final: 0.6493 (ptt) REVERT: b 168 GLN cc_start: 0.8425 (mt0) cc_final: 0.8024 (mm-40) REVERT: b 237 SER cc_start: 0.9035 (t) cc_final: 0.8370 (p) REVERT: b 260 LYS cc_start: 0.8767 (ttmt) cc_final: 0.8515 (ttmt) REVERT: b 267 LEU cc_start: 0.9046 (tt) cc_final: 0.8731 (tt) REVERT: b 274 GLU cc_start: 0.8291 (tt0) cc_final: 0.8062 (tt0) REVERT: b 276 LYS cc_start: 0.8728 (ptmt) cc_final: 0.8395 (ptmt) REVERT: b 278 ARG cc_start: 0.8407 (mmt90) cc_final: 0.8154 (mtp85) REVERT: b 294 THR cc_start: 0.6795 (p) cc_final: 0.6414 (p) REVERT: b 304 THR cc_start: 0.8110 (m) cc_final: 0.7760 (p) REVERT: b 323 LEU cc_start: 0.7929 (tp) cc_final: 0.7682 (tp) REVERT: b 333 LYS cc_start: 0.8866 (ptmt) cc_final: 0.8578 (ptmt) REVERT: b 366 ILE cc_start: 0.9155 (mm) cc_final: 0.8785 (mm) REVERT: b 385 LEU cc_start: 0.8972 (mt) cc_final: 0.8753 (mt) REVERT: a 26 ARG cc_start: 0.7606 (mmm160) cc_final: 0.6871 (mmt180) REVERT: a 37 ARG cc_start: 0.8382 (tpp80) cc_final: 0.7962 (mmm-85) REVERT: a 53 PHE cc_start: 0.8207 (m-80) cc_final: 0.7843 (m-80) REVERT: a 68 MET cc_start: 0.6354 (tpp) cc_final: 0.5617 (tpp) REVERT: a 140 HIS cc_start: 0.8058 (t70) cc_final: 0.7381 (t-90) REVERT: a 162 HIS cc_start: 0.7720 (m-70) cc_final: 0.7107 (m-70) REVERT: a 167 HIS cc_start: 0.8577 (p90) cc_final: 0.8252 (p90) REVERT: a 171 LEU cc_start: 0.8826 (mt) cc_final: 0.8597 (mt) REVERT: a 187 ILE cc_start: 0.5549 (pt) cc_final: 0.5284 (tt) REVERT: a 206 GLU cc_start: 0.7123 (tp30) cc_final: 0.6921 (tp30) REVERT: a 246 ASP cc_start: 0.7946 (t0) cc_final: 0.7159 (t70) REVERT: a 251 LYS cc_start: 0.8814 (ptpt) cc_final: 0.8545 (mmtt) REVERT: a 262 LYS cc_start: 0.8759 (mmpt) cc_final: 0.7928 (mtpp) REVERT: a 267 LEU cc_start: 0.7479 (tp) cc_final: 0.6882 (tt) REVERT: a 274 GLU cc_start: 0.7903 (pp20) cc_final: 0.7593 (pp20) REVERT: a 277 HIS cc_start: 0.8365 (t-90) cc_final: 0.7993 (t70) REVERT: a 300 ASP cc_start: 0.7637 (t70) cc_final: 0.7401 (t0) REVERT: a 333 LYS cc_start: 0.8276 (tttm) cc_final: 0.7968 (tttm) REVERT: a 376 MET cc_start: 0.8083 (mmm) cc_final: 0.7186 (mmm) REVERT: a 389 THR cc_start: 0.7664 (m) cc_final: 0.7335 (m) REVERT: a 398 LYS cc_start: 0.8047 (tttm) cc_final: 0.7489 (tttm) outliers start: 18 outliers final: 6 residues processed: 1567 average time/residue: 0.2206 time to fit residues: 535.1151 Evaluate side-chains 1355 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 1346 time to evaluate : 1.376 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 166 optimal weight: 5.9990 chunk 313 optimal weight: 8.9990 chunk 152 optimal weight: 7.9990 chunk 49 optimal weight: 1.9990 chunk 65 optimal weight: 0.0970 chunk 360 optimal weight: 1.9990 chunk 3 optimal weight: 10.0000 chunk 268 optimal weight: 7.9990 chunk 182 optimal weight: 1.9990 chunk 201 optimal weight: 2.9990 chunk 245 optimal weight: 0.9990 overall best weight: 1.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 67 GLN ** C 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 102 GLN C 328 ASN ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 77 GLN ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 130 GLN D 394 GLN ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 328 ASN ** B 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 28 HIS A 231 HIS A 343 ASN Q 121 GLN P 138 HIS c 114 HIS c 155 HIS c 213 HIS ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 102 GLN d 114 HIS d 151 ASN d 285 HIS b 5 HIS ** b 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 222 GLN ** a 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 277 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 306 GLN a 330 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3898 r_free = 0.3898 target = 0.125255 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.102078 restraints weight = 87263.824| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3598 r_free = 0.3598 target = 0.105810 restraints weight = 49453.208| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3635 r_free = 0.3635 target = 0.108412 restraints weight = 32536.795| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3661 r_free = 0.3661 target = 0.110266 restraints weight = 23439.851| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.3680 r_free = 0.3680 target = 0.111586 restraints weight = 18138.012| |-----------------------------------------------------------------------------| r_work (final): 0.3636 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7344 moved from start: 0.4959 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 32595 Z= 0.158 Angle : 0.759 19.292 44488 Z= 0.385 Chirality : 0.050 0.356 4987 Planarity : 0.006 0.104 5694 Dihedral : 7.792 71.529 4739 Min Nonbonded Distance : 2.456 Molprobity Statistics. All-atom Clashscore : 13.16 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.51 % Favored : 91.34 % Rotamer: Outliers : 0.17 % Allowed : 4.15 % Favored : 95.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -2.16 (0.13), residues: 4043 helix: -0.42 (0.27), residues: 399 sheet: -1.22 (0.17), residues: 938 loop : -1.76 (0.11), residues: 2706 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG D 268 TYR 0.036 0.002 TYR b 9 PHE 0.033 0.002 PHE c 248 TRP 0.023 0.002 TRP C 244 HIS 0.011 0.001 HIS B 28 Details of bonding type rmsd/Z covalent geometry : bond 0.00352 / 0.16 (32527) covalent geometry : angle 0.72641 / 0.38 (44340) SS BOND : bond 0.00470 / 0.32 ( 56) SS BOND : angle 1.67132 / 1.13 ( 112) hydrogen bonds : bond 0.04373 / 2.90 ( 866) hydrogen bonds : angle 6.80301 / 4.71 ( 2061) link_BETA1-4 : bond 0.03363 / 1.62 ( 8) link_BETA1-4 : angle 7.96924 / 4.77 ( 24) link_NAG-ASN : bond 0.00955 / 0.48 ( 4) link_NAG-ASN : angle 5.69753 / 3.62 ( 12) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1510 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 1504 time to evaluate : 1.063 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 3 HIS cc_start: 0.9005 (t70) cc_final: 0.8525 (t70) REVERT: C 10 LYS cc_start: 0.8463 (mmpt) cc_final: 0.8177 (mmpt) REVERT: C 16 LYS cc_start: 0.7343 (mttm) cc_final: 0.7045 (tptm) REVERT: C 20 GLU cc_start: 0.7864 (pp20) cc_final: 0.7583 (tm-30) REVERT: C 21 ARG cc_start: 0.8268 (ttt90) cc_final: 0.7873 (ttm170) REVERT: C 30 GLN cc_start: 0.7794 (tp40) cc_final: 0.7445 (mm-40) REVERT: C 45 GLU cc_start: 0.8865 (mm-30) cc_final: 0.8262 (mm-30) REVERT: C 71 LYS cc_start: 0.8735 (tptp) cc_final: 0.8507 (tptp) REVERT: C 79 GLN cc_start: 0.8652 (tp-100) cc_final: 0.8295 (tp-100) REVERT: C 87 PHE cc_start: 0.8879 (m-80) cc_final: 0.8308 (m-80) REVERT: C 109 GLU cc_start: 0.8326 (tp30) cc_final: 0.8032 (tp30) REVERT: C 112 GLU cc_start: 0.6661 (tp30) cc_final: 0.5419 (tp30) REVERT: C 113 GLU cc_start: 0.7768 (tm-30) cc_final: 0.7238 (tm-30) REVERT: C 117 ASP cc_start: 0.8238 (t0) cc_final: 0.7762 (t0) REVERT: C 123 LYS cc_start: 0.8899 (tptp) cc_final: 0.8469 (tptp) REVERT: C 132 MET cc_start: 0.8355 (tpt) cc_final: 0.7856 (tpp) REVERT: C 147 VAL cc_start: 0.8745 (p) cc_final: 0.7868 (p) REVERT: C 161 LYS cc_start: 0.8711 (mtmm) cc_final: 0.8403 (mtmm) REVERT: C 183 HIS cc_start: 0.8317 (p-80) cc_final: 0.8013 (p-80) REVERT: C 188 TYR cc_start: 0.7873 (t80) cc_final: 0.7272 (t80) REVERT: C 200 SER cc_start: 0.8867 (m) cc_final: 0.8468 (p) REVERT: C 217 ASN cc_start: 0.8695 (t0) cc_final: 0.8396 (t0) REVERT: C 218 THR cc_start: 0.8719 (p) cc_final: 0.8323 (p) REVERT: C 223 GLN cc_start: 0.8603 (mm110) cc_final: 0.8273 (mm-40) REVERT: C 267 LEU cc_start: 0.9415 (tt) cc_final: 0.9213 (tt) REVERT: C 282 ASP cc_start: 0.8138 (p0) cc_final: 0.6707 (p0) REVERT: C 288 PHE cc_start: 0.8254 (m-80) cc_final: 0.7382 (m-80) REVERT: C 291 ILE cc_start: 0.9184 (tt) cc_final: 0.8868 (tp) REVERT: C 303 LYS cc_start: 0.8433 (ttmm) cc_final: 0.8165 (ttmm) REVERT: C 335 SER cc_start: 0.8961 (m) cc_final: 0.8742 (t) REVERT: C 342 GLU cc_start: 0.8618 (mt-10) cc_final: 0.8070 (mp0) REVERT: C 353 PHE cc_start: 0.7390 (t80) cc_final: 0.6910 (t80) REVERT: C 359 THR cc_start: 0.8353 (t) cc_final: 0.8061 (m) REVERT: C 362 ILE cc_start: 0.8302 (tp) cc_final: 0.7744 (tt) REVERT: C 363 HIS cc_start: 0.8630 (m-70) cc_final: 0.8370 (m-70) REVERT: C 409 SER cc_start: 0.9148 (t) cc_final: 0.8939 (p) REVERT: C 410 TRP cc_start: 0.8955 (t-100) cc_final: 0.8671 (t-100) REVERT: C 422 ILE cc_start: 0.9037 (mt) cc_final: 0.8807 (mm) REVERT: C 426 LEU cc_start: 0.8977 (tp) cc_final: 0.8715 (tp) REVERT: D 30 GLN cc_start: 0.8342 (tt0) cc_final: 0.7794 (tp40) REVERT: D 32 GLN cc_start: 0.6742 (tp40) cc_final: 0.6535 (tp40) REVERT: D 35 ASN cc_start: 0.8682 (t0) cc_final: 0.8399 (t0) REVERT: D 51 TYR cc_start: 0.8108 (p90) cc_final: 0.7706 (p90) REVERT: D 52 LYS cc_start: 0.7761 (tptp) cc_final: 0.6285 (tptp) REVERT: D 71 LYS cc_start: 0.8970 (mttt) cc_final: 0.8704 (mttp) REVERT: D 87 PHE cc_start: 0.8457 (m-80) cc_final: 0.8094 (m-10) REVERT: D 95 PHE cc_start: 0.7043 (t80) cc_final: 0.6747 (t80) REVERT: D 99 GLU cc_start: 0.8482 (mp0) cc_final: 0.8194 (mp0) REVERT: D 107 TYR cc_start: 0.7090 (p90) cc_final: 0.6797 (p90) REVERT: D 123 LYS cc_start: 0.8631 (ptpt) cc_final: 0.7524 (ptpt) REVERT: D 124 VAL cc_start: 0.8334 (m) cc_final: 0.8126 (p) REVERT: D 150 ASN cc_start: 0.8608 (m110) cc_final: 0.8157 (m110) REVERT: D 161 LYS cc_start: 0.8182 (tttt) cc_final: 0.7901 (tttt) REVERT: D 174 PHE cc_start: 0.8779 (m-10) cc_final: 0.8571 (m-10) REVERT: D 175 ASP cc_start: 0.8164 (t0) cc_final: 0.7754 (t0) REVERT: D 176 ASN cc_start: 0.8774 (p0) cc_final: 0.8510 (p0) REVERT: D 183 HIS cc_start: 0.8475 (t70) cc_final: 0.7805 (t70) REVERT: D 197 LYS cc_start: 0.8465 (ttmm) cc_final: 0.8033 (ttmm) REVERT: D 203 ASP cc_start: 0.8504 (p0) cc_final: 0.8256 (p0) REVERT: D 204 LEU cc_start: 0.7902 (tp) cc_final: 0.7490 (tp) REVERT: D 214 LEU cc_start: 0.8934 (pp) cc_final: 0.8620 (tt) REVERT: D 217 ASN cc_start: 0.8123 (t0) cc_final: 0.7707 (t0) REVERT: D 221 LYS cc_start: 0.8669 (tmmt) cc_final: 0.7201 (tmmt) REVERT: D 230 VAL cc_start: 0.8925 (t) cc_final: 0.8582 (p) REVERT: D 270 GLU cc_start: 0.7625 (tt0) cc_final: 0.7209 (mp0) REVERT: D 301 GLU cc_start: 0.8570 (pp20) cc_final: 0.8062 (pp20) REVERT: D 309 TYR cc_start: 0.6668 (t80) cc_final: 0.5834 (t80) REVERT: D 363 HIS cc_start: 0.8726 (m170) cc_final: 0.8322 (m-70) REVERT: D 368 LEU cc_start: 0.9214 (tp) cc_final: 0.8959 (tp) REVERT: B 52 LYS cc_start: 0.8226 (tttm) cc_final: 0.7619 (ptpt) REVERT: B 59 VAL cc_start: 0.8660 (t) cc_final: 0.8153 (t) REVERT: B 73 HIS cc_start: 0.7763 (m90) cc_final: 0.7448 (m90) REVERT: B 88 MET cc_start: 0.8385 (tmm) cc_final: 0.7767 (tmm) REVERT: B 107 TYR cc_start: 0.7771 (p90) cc_final: 0.6752 (p90) REVERT: B 109 GLU cc_start: 0.7351 (mm-30) cc_final: 0.6314 (mm-30) REVERT: B 113 GLU cc_start: 0.8932 (pt0) cc_final: 0.8515 (pt0) REVERT: B 123 LYS cc_start: 0.8430 (mtpp) cc_final: 0.8000 (mtpp) REVERT: B 187 ASN cc_start: 0.8203 (p0) cc_final: 0.7937 (p0) REVERT: B 197 LYS cc_start: 0.8078 (mtpp) cc_final: 0.7793 (mtpp) REVERT: B 201 PHE cc_start: 0.8706 (t80) cc_final: 0.8106 (t80) REVERT: B 217 ASN cc_start: 0.8281 (t0) cc_final: 0.7762 (t0) REVERT: B 219 ASN cc_start: 0.8880 (t0) cc_final: 0.8574 (t0) REVERT: B 224 ARG cc_start: 0.8501 (ttm110) cc_final: 0.8040 (mtp-110) REVERT: B 231 HIS cc_start: 0.8557 (p-80) cc_final: 0.7991 (p90) REVERT: B 335 SER cc_start: 0.8517 (t) cc_final: 0.8150 (p) REVERT: B 340 ILE cc_start: 0.8606 (mt) cc_final: 0.8085 (mm) REVERT: B 341 LYS cc_start: 0.9081 (tttm) cc_final: 0.8494 (ttpp) REVERT: B 343 ASN cc_start: 0.8208 (p0) cc_final: 0.7833 (p0) REVERT: B 349 GLU cc_start: 0.8212 (pm20) cc_final: 0.7597 (pm20) REVERT: B 362 ILE cc_start: 0.8280 (pt) cc_final: 0.7582 (pt) REVERT: B 363 HIS cc_start: 0.7568 (m-70) cc_final: 0.7207 (m-70) REVERT: B 390 ASP cc_start: 0.7523 (t0) cc_final: 0.6917 (p0) REVERT: B 412 LYS cc_start: 0.8789 (mttm) cc_final: 0.8567 (mttm) REVERT: A 18 LEU cc_start: 0.8798 (pp) cc_final: 0.8157 (mt) REVERT: A 31 ILE cc_start: 0.6392 (tt) cc_final: 0.6079 (tt) REVERT: A 45 GLU cc_start: 0.8081 (tp30) cc_final: 0.7472 (tp30) REVERT: A 50 LYS cc_start: 0.8204 (ptmt) cc_final: 0.7813 (ptmt) REVERT: A 52 LYS cc_start: 0.8732 (ptmm) cc_final: 0.8431 (ptmm) REVERT: A 70 SER cc_start: 0.7852 (p) cc_final: 0.7219 (p) REVERT: A 71 LYS cc_start: 0.8252 (mmmm) cc_final: 0.7822 (mmmm) REVERT: A 79 GLN cc_start: 0.8149 (tp40) cc_final: 0.7886 (tm-30) REVERT: A 109 GLU cc_start: 0.7901 (tt0) cc_final: 0.7555 (tm-30) REVERT: A 110 ARG cc_start: 0.7335 (mtm-85) cc_final: 0.6617 (mtm180) REVERT: A 112 GLU cc_start: 0.8365 (mt-10) cc_final: 0.8014 (mt-10) REVERT: A 113 GLU cc_start: 0.8161 (mm-30) cc_final: 0.7868 (mm-30) REVERT: A 128 THR cc_start: 0.8173 (p) cc_final: 0.7799 (p) REVERT: A 130 GLN cc_start: 0.8489 (mp10) cc_final: 0.8121 (mp10) REVERT: A 174 PHE cc_start: 0.8678 (m-80) cc_final: 0.8378 (m-10) REVERT: A 184 GLU cc_start: 0.8242 (mp0) cc_final: 0.7661 (mp0) REVERT: A 186 TYR cc_start: 0.7828 (m-80) cc_final: 0.7335 (m-80) REVERT: A 192 GLU cc_start: 0.8533 (tp30) cc_final: 0.8140 (tp30) REVERT: A 193 TYR cc_start: 0.7930 (t80) cc_final: 0.6854 (t80) REVERT: A 205 GLN cc_start: 0.7464 (mt0) cc_final: 0.6479 (mt0) REVERT: A 209 SER cc_start: 0.9217 (p) cc_final: 0.8808 (p) REVERT: A 221 LYS cc_start: 0.7936 (mptt) cc_final: 0.7530 (mmtt) REVERT: A 229 ILE cc_start: 0.8614 (tt) cc_final: 0.8222 (mp) REVERT: A 242 GLU cc_start: 0.8683 (mt-10) cc_final: 0.8239 (mt-10) REVERT: A 243 ARG cc_start: 0.6485 (ttt180) cc_final: 0.6202 (ttm170) REVERT: A 303 LYS cc_start: 0.8273 (tmmt) cc_final: 0.7697 (tmmt) REVERT: A 328 ASN cc_start: 0.6528 (t0) cc_final: 0.6328 (t0) REVERT: A 344 ASP cc_start: 0.7851 (p0) cc_final: 0.7070 (p0) REVERT: A 345 VAL cc_start: 0.9211 (m) cc_final: 0.8987 (m) REVERT: A 359 THR cc_start: 0.7165 (t) cc_final: 0.6964 (m) REVERT: A 382 LYS cc_start: 0.8354 (mmtp) cc_final: 0.8011 (mmtp) REVERT: A 394 GLN cc_start: 0.8688 (pp30) cc_final: 0.8302 (pp30) REVERT: R 116 ILE cc_start: 0.8833 (mt) cc_final: 0.8447 (tp) REVERT: R 127 CYS cc_start: 0.8976 (p) cc_final: 0.8674 (t) REVERT: R 135 LYS cc_start: 0.8805 (tttt) cc_final: 0.8197 (tttt) REVERT: R 143 ILE cc_start: 0.8845 (mt) cc_final: 0.8292 (tp) REVERT: R 145 ASN cc_start: 0.8346 (t0) cc_final: 0.8094 (t0) REVERT: R 171 LYS cc_start: 0.9237 (ttpt) cc_final: 0.8902 (ttpt) REVERT: R 180 ASP cc_start: 0.8813 (p0) cc_final: 0.8433 (t0) REVERT: R 181 LYS cc_start: 0.9073 (ptmt) cc_final: 0.8837 (pttt) REVERT: R 186 TYR cc_start: 0.8104 (m-80) cc_final: 0.7785 (m-80) REVERT: R 187 ASN cc_start: 0.8836 (p0) cc_final: 0.8373 (t0) REVERT: R 193 VAL cc_start: 0.8924 (p) cc_final: 0.8668 (m) REVERT: R 214 ARG cc_start: 0.7370 (mtt180) cc_final: 0.7072 (mtt180) REVERT: R 223 VAL cc_start: 0.9074 (t) cc_final: 0.8855 (m) REVERT: R 227 VAL cc_start: 0.8903 (t) cc_final: 0.8672 (p) REVERT: R 228 LEU cc_start: 0.7605 (tt) cc_final: 0.7005 (tt) REVERT: R 240 SER cc_start: 0.8045 (m) cc_final: 0.7462 (p) REVERT: R 245 ASN cc_start: 0.9038 (t0) cc_final: 0.7497 (t0) REVERT: R 247 LYS cc_start: 0.9268 (mttt) cc_final: 0.8568 (mttt) REVERT: S 116 ILE cc_start: 0.8802 (mt) cc_final: 0.8567 (pt) REVERT: S 117 MET cc_start: 0.9012 (mmp) cc_final: 0.8793 (mmp) REVERT: S 135 LYS cc_start: 0.9190 (ttpp) cc_final: 0.8721 (ttpp) REVERT: S 138 HIS cc_start: 0.7969 (t70) cc_final: 0.7641 (t70) REVERT: S 211 ASP cc_start: 0.7406 (t0) cc_final: 0.7108 (t0) REVERT: S 228 LEU cc_start: 0.7568 (tt) cc_final: 0.7121 (tt) REVERT: S 247 LYS cc_start: 0.9130 (mttt) cc_final: 0.8636 (mttt) REVERT: Q 132 ARG cc_start: 0.8094 (mtm-85) cc_final: 0.7732 (mtm-85) REVERT: Q 134 PHE cc_start: 0.8494 (m-10) cc_final: 0.8079 (m-10) REVERT: Q 135 LYS cc_start: 0.8885 (tttt) cc_final: 0.8382 (tttt) REVERT: Q 163 TYR cc_start: 0.7886 (p90) cc_final: 0.7672 (p90) REVERT: Q 186 TYR cc_start: 0.7990 (m-80) cc_final: 0.6880 (m-80) REVERT: Q 190 HIS cc_start: 0.9056 (m90) cc_final: 0.8627 (m90) REVERT: Q 211 ASP cc_start: 0.6127 (t0) cc_final: 0.5006 (t70) REVERT: Q 217 LEU cc_start: 0.8335 (mp) cc_final: 0.7992 (mp) REVERT: Q 227 VAL cc_start: 0.8754 (t) cc_final: 0.8396 (m) REVERT: P 143 ILE cc_start: 0.8494 (mm) cc_final: 0.8065 (tp) REVERT: P 170 MET cc_start: 0.8760 (mpp) cc_final: 0.7775 (mpp) REVERT: P 190 HIS cc_start: 0.8408 (m90) cc_final: 0.8067 (m-70) REVERT: P 216 ILE cc_start: 0.9165 (mm) cc_final: 0.8936 (mm) REVERT: P 222 ARG cc_start: 0.7486 (mmp80) cc_final: 0.7257 (mmp80) REVERT: P 228 LEU cc_start: 0.7957 (tt) cc_final: 0.7737 (tt) REVERT: P 236 ARG cc_start: 0.7350 (mmp80) cc_final: 0.7061 (mmt90) REVERT: P 253 ASP cc_start: 0.8104 (t0) cc_final: 0.6813 (p0) REVERT: c 16 ILE cc_start: 0.8581 (mp) cc_final: 0.8197 (mp) REVERT: c 26 ARG cc_start: 0.8121 (mmm-85) cc_final: 0.7633 (mmt180) REVERT: c 28 ASP cc_start: 0.8363 (m-30) cc_final: 0.7783 (t0) REVERT: c 48 GLN cc_start: 0.7720 (mt0) cc_final: 0.7024 (mt0) REVERT: c 65 MET cc_start: 0.8140 (ttm) cc_final: 0.7608 (ttm) REVERT: c 69 ASN cc_start: 0.8731 (t0) cc_final: 0.8266 (t0) REVERT: c 82 HIS cc_start: 0.7352 (m-70) cc_final: 0.6972 (m-70) REVERT: c 84 ARG cc_start: 0.7698 (ttm-80) cc_final: 0.7473 (ttm-80) REVERT: c 86 SER cc_start: 0.8645 (m) cc_final: 0.8234 (p) REVERT: c 107 ASP cc_start: 0.8174 (p0) cc_final: 0.7649 (m-30) REVERT: c 127 LYS cc_start: 0.8387 (mppt) cc_final: 0.8084 (mppt) REVERT: c 133 VAL cc_start: 0.8662 (t) cc_final: 0.8450 (m) REVERT: c 137 LYS cc_start: 0.8643 (mttt) cc_final: 0.8239 (mmtp) REVERT: c 138 TYR cc_start: 0.7853 (p90) cc_final: 0.7058 (p90) REVERT: c 143 GLU cc_start: 0.8088 (tp30) cc_final: 0.7853 (tp30) REVERT: c 152 ARG cc_start: 0.8510 (mtp85) cc_final: 0.8306 (mtp85) REVERT: c 162 HIS cc_start: 0.7561 (p-80) cc_final: 0.7066 (p-80) REVERT: c 163 TYR cc_start: 0.8074 (m-80) cc_final: 0.7799 (m-80) REVERT: c 168 GLN cc_start: 0.7935 (mm-40) cc_final: 0.7156 (mm-40) REVERT: c 171 LEU cc_start: 0.8760 (mt) cc_final: 0.7635 (mm) REVERT: c 199 CYS cc_start: 0.5302 (m) cc_final: 0.5046 (m) REVERT: c 264 ILE cc_start: 0.8989 (mm) cc_final: 0.8675 (tp) REVERT: c 274 GLU cc_start: 0.8525 (tt0) cc_final: 0.8256 (tt0) REVERT: c 276 LYS cc_start: 0.8719 (tttp) cc_final: 0.8446 (tttp) REVERT: c 279 THR cc_start: 0.8267 (p) cc_final: 0.7775 (t) REVERT: c 306 GLN cc_start: 0.8367 (tt0) cc_final: 0.8135 (tt0) REVERT: c 309 GLU cc_start: 0.7145 (tm-30) cc_final: 0.6626 (tm-30) REVERT: c 325 TYR cc_start: 0.8325 (p90) cc_final: 0.7889 (p90) REVERT: c 353 VAL cc_start: 0.8640 (t) cc_final: 0.8369 (p) REVERT: c 389 THR cc_start: 0.9237 (t) cc_final: 0.9020 (t) REVERT: c 393 CYS cc_start: 0.8603 (m) cc_final: 0.8391 (m) REVERT: d 15 TYR cc_start: 0.7176 (t80) cc_final: 0.6744 (t80) REVERT: d 21 ASN cc_start: 0.7813 (t0) cc_final: 0.7336 (t0) REVERT: d 26 ARG cc_start: 0.6984 (mtt-85) cc_final: 0.6770 (mtt-85) REVERT: d 33 ILE cc_start: 0.8467 (mm) cc_final: 0.8121 (mm) REVERT: d 48 GLN cc_start: 0.7638 (tt0) cc_final: 0.6442 (tt0) REVERT: d 52 MET cc_start: 0.8089 (mmt) cc_final: 0.7830 (mmm) REVERT: d 67 PHE cc_start: 0.7955 (p90) cc_final: 0.7679 (p90) REVERT: d 71 LYS cc_start: 0.8570 (mttt) cc_final: 0.8325 (mttt) REVERT: d 107 ASP cc_start: 0.8567 (m-30) cc_final: 0.8268 (m-30) REVERT: d 111 VAL cc_start: 0.8341 (t) cc_final: 0.8000 (m) REVERT: d 113 PHE cc_start: 0.8829 (p90) cc_final: 0.8398 (p90) REVERT: d 135 ARG cc_start: 0.8307 (mmt90) cc_final: 0.8024 (mmm-85) REVERT: d 136 GLU cc_start: 0.7789 (tt0) cc_final: 0.7362 (tt0) REVERT: d 151 ASN cc_start: 0.7744 (OUTLIER) cc_final: 0.7542 (p0) REVERT: d 152 ARG cc_start: 0.7684 (mtm110) cc_final: 0.6947 (mtm110) REVERT: d 156 LYS cc_start: 0.7810 (pptt) cc_final: 0.7344 (pptt) REVERT: d 167 HIS cc_start: 0.8531 (p90) cc_final: 0.8220 (p90) REVERT: d 184 LYS cc_start: 0.8346 (mmpt) cc_final: 0.7992 (tttt) REVERT: d 270 GLU cc_start: 0.8485 (tp30) cc_final: 0.7958 (tp30) REVERT: d 278 ARG cc_start: 0.8563 (mmm160) cc_final: 0.8312 (mmm160) REVERT: d 281 ILE cc_start: 0.8499 (mt) cc_final: 0.8204 (mm) REVERT: d 292 LEU cc_start: 0.8974 (tt) cc_final: 0.8581 (tt) REVERT: d 295 ARG cc_start: 0.7872 (ttp-170) cc_final: 0.7088 (ttp-170) REVERT: d 302 ASN cc_start: 0.8746 (t0) cc_final: 0.8493 (t0) REVERT: d 304 THR cc_start: 0.8357 (p) cc_final: 0.7912 (t) REVERT: d 306 GLN cc_start: 0.7485 (mp10) cc_final: 0.7085 (mp10) REVERT: d 316 PHE cc_start: 0.8325 (m-80) cc_final: 0.8121 (m-80) REVERT: d 324 GLU cc_start: 0.7557 (tt0) cc_final: 0.7325 (tt0) REVERT: d 326 THR cc_start: 0.7716 (m) cc_final: 0.6662 (m) REVERT: d 327 TRP cc_start: 0.8669 (t-100) cc_final: 0.8464 (t-100) REVERT: d 351 GLU cc_start: 0.8695 (mm-30) cc_final: 0.8154 (mm-30) REVERT: d 384 TRP cc_start: 0.8020 (t60) cc_final: 0.7742 (t60) REVERT: d 397 TYR cc_start: 0.7538 (m-80) cc_final: 0.7250 (m-80) REVERT: b 35 GLU cc_start: 0.7603 (mt-10) cc_final: 0.7239 (mt-10) REVERT: b 37 ARG cc_start: 0.7958 (mmp-170) cc_final: 0.7629 (mmm-85) REVERT: b 39 ASP cc_start: 0.7145 (m-30) cc_final: 0.6606 (m-30) REVERT: b 65 MET cc_start: 0.8229 (ttm) cc_final: 0.7868 (ttm) REVERT: b 90 SER cc_start: 0.8880 (t) cc_final: 0.8663 (p) REVERT: b 120 HIS cc_start: 0.7235 (m-70) cc_final: 0.6418 (m90) REVERT: b 129 GLU cc_start: 0.7333 (mt-10) cc_final: 0.7090 (mt-10) REVERT: b 137 LYS cc_start: 0.8703 (ttmm) cc_final: 0.8397 (ttmm) REVERT: b 138 TYR cc_start: 0.6259 (t80) cc_final: 0.5968 (t80) REVERT: b 143 GLU cc_start: 0.7970 (pt0) cc_final: 0.7512 (pt0) REVERT: b 153 TYR cc_start: 0.8285 (m-10) cc_final: 0.7966 (m-80) REVERT: b 156 LYS cc_start: 0.8210 (ptmt) cc_final: 0.7764 (ttpt) REVERT: b 166 MET cc_start: 0.6603 (ptt) cc_final: 0.6259 (ptt) REVERT: b 168 GLN cc_start: 0.8376 (mt0) cc_final: 0.8021 (mm-40) REVERT: b 237 SER cc_start: 0.9047 (t) cc_final: 0.8610 (p) REVERT: b 242 ARG cc_start: 0.7134 (tmt170) cc_final: 0.6851 (tmt170) REVERT: b 260 LYS cc_start: 0.8752 (ttmt) cc_final: 0.8506 (ttmt) REVERT: b 267 LEU cc_start: 0.9106 (tt) cc_final: 0.8724 (tt) REVERT: b 274 GLU cc_start: 0.8366 (tt0) cc_final: 0.8107 (tt0) REVERT: b 276 LYS cc_start: 0.8887 (ptmt) cc_final: 0.8568 (ptmt) REVERT: b 292 LEU cc_start: 0.8372 (tt) cc_final: 0.8030 (tt) REVERT: b 294 THR cc_start: 0.6891 (p) cc_final: 0.6561 (p) REVERT: b 297 LEU cc_start: 0.8421 (mp) cc_final: 0.7926 (mp) REVERT: b 304 THR cc_start: 0.8081 (m) cc_final: 0.7644 (p) REVERT: b 321 GLU cc_start: 0.7748 (tp30) cc_final: 0.7178 (tp30) REVERT: a 52 MET cc_start: 0.5880 (mmm) cc_final: 0.5450 (mmm) REVERT: a 53 PHE cc_start: 0.8208 (m-80) cc_final: 0.7812 (m-80) REVERT: a 100 LEU cc_start: 0.6530 (tp) cc_final: 0.5938 (mm) REVERT: a 113 PHE cc_start: 0.7859 (p90) cc_final: 0.7620 (p90) REVERT: a 152 ARG cc_start: 0.8182 (ptm-80) cc_final: 0.7819 (ptm-80) REVERT: a 167 HIS cc_start: 0.8481 (p90) cc_final: 0.8119 (p90) REVERT: a 168 GLN cc_start: 0.8355 (pm20) cc_final: 0.7770 (pm20) REVERT: a 171 LEU cc_start: 0.8789 (mt) cc_final: 0.8432 (tp) REVERT: a 187 ILE cc_start: 0.5589 (pt) cc_final: 0.5266 (mp) REVERT: a 236 ASN cc_start: 0.7386 (t0) cc_final: 0.6911 (t0) REVERT: a 262 LYS cc_start: 0.8687 (mmpt) cc_final: 0.8222 (mmtm) REVERT: a 264 ILE cc_start: 0.8906 (mm) cc_final: 0.8510 (tp) REVERT: a 266 THR cc_start: 0.7641 (p) cc_final: 0.7409 (p) REVERT: a 274 GLU cc_start: 0.8210 (pp20) cc_final: 0.7966 (pp20) REVERT: a 300 ASP cc_start: 0.7738 (t70) cc_final: 0.7509 (t0) REVERT: a 318 VAL cc_start: 0.8273 (t) cc_final: 0.7722 (m) REVERT: a 333 LYS cc_start: 0.8328 (tttm) cc_final: 0.8126 (tttm) REVERT: a 358 ASN cc_start: 0.7978 (m110) cc_final: 0.7574 (p0) REVERT: a 376 MET cc_start: 0.8271 (mmm) cc_final: 0.7341 (mmm) outliers start: 6 outliers final: 1 residues processed: 1507 average time/residue: 0.2061 time to fit residues: 483.8388 Evaluate side-chains 1333 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1331 time to evaluate : 1.334 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 388 optimal weight: 6.9990 chunk 64 optimal weight: 8.9990 chunk 391 optimal weight: 0.9980 chunk 394 optimal weight: 5.9990 chunk 202 optimal weight: 6.9990 chunk 324 optimal weight: 20.0000 chunk 209 optimal weight: 0.0670 chunk 174 optimal weight: 9.9990 chunk 23 optimal weight: 9.9990 chunk 160 optimal weight: 20.0000 chunk 283 optimal weight: 9.9990 overall best weight: 4.2124 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 102 GLN C 183 HIS C 328 ASN ** C 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 363 HIS B 3 HIS ** B 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 176 ASN ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 328 ASN A 187 ASN ** A 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 343 ASN ** A 387 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 HIS ** R 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 121 GLN c 73 GLN c 82 HIS ** c 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 120 HIS c 213 HIS c 329 ASN ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 288 HIS d 302 ASN ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 358 ASN d 402 ASN ** b 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 285 HIS a 402 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3797 r_free = 0.3797 target = 0.118975 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.096035 restraints weight = 87914.595| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.099621 restraints weight = 49925.911| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.102133 restraints weight = 32929.320| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3547 r_free = 0.3547 target = 0.103932 restraints weight = 23921.714| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3566 r_free = 0.3566 target = 0.105226 restraints weight = 18579.111| |-----------------------------------------------------------------------------| r_work (final): 0.3508 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7514 moved from start: 0.5843 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.087 32595 Z= 0.244 Angle : 0.809 18.930 44488 Z= 0.413 Chirality : 0.050 0.381 4987 Planarity : 0.006 0.103 5694 Dihedral : 7.491 69.749 4739 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 16.90 Ramachandran Plot: Outliers : 0.15 % Allowed : 9.60 % Favored : 90.25 % Rotamer: Outliers : 0.06 % Allowed : 4.12 % Favored : 95.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % 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: -2.23 (0.13), residues: 4043 helix: -0.53 (0.26), residues: 402 sheet: -1.23 (0.16), residues: 961 loop : -1.81 (0.11), residues: 2680 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG c 26 TYR 0.031 0.003 TYR b 9 PHE 0.019 0.002 PHE d 67 TRP 0.050 0.003 TRP B 244 HIS 0.014 0.002 HIS d 288 Details of bonding type rmsd/Z covalent geometry : bond 0.00515 / 0.24 (32527) covalent geometry : angle 0.77622 / 0.40 (44340) SS BOND : bond 0.00573 / 0.39 ( 56) SS BOND : angle 2.01885 / 1.35 ( 112) hydrogen bonds : bond 0.04374 / 2.93 ( 866) hydrogen bonds : angle 6.69281 / 4.65 ( 2061) link_BETA1-4 : bond 0.03330 / 1.60 ( 8) link_BETA1-4 : angle 8.13264 / 4.87 ( 24) link_NAG-ASN : bond 0.00659 / 0.33 ( 4) link_NAG-ASN : angle 5.37203 / 3.41 ( 12) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1505 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1503 time to evaluate : 1.202 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 7 MET cc_start: 0.8582 (tmm) cc_final: 0.8349 (tmm) REVERT: C 10 LYS cc_start: 0.8435 (mmpt) cc_final: 0.8075 (mmpt) REVERT: C 15 TYR cc_start: 0.8621 (t80) cc_final: 0.8290 (t80) REVERT: C 16 LYS cc_start: 0.7808 (mttm) cc_final: 0.7407 (tptm) REVERT: C 20 GLU cc_start: 0.8118 (pp20) cc_final: 0.7866 (tm-30) REVERT: C 21 ARG cc_start: 0.8513 (ttt90) cc_final: 0.8035 (ttm170) REVERT: C 30 GLN cc_start: 0.7946 (tp40) cc_final: 0.7504 (mm-40) REVERT: C 34 VAL cc_start: 0.9279 (t) cc_final: 0.8861 (t) REVERT: C 45 GLU cc_start: 0.8970 (mm-30) cc_final: 0.8309 (mm-30) REVERT: C 87 PHE cc_start: 0.8927 (m-80) cc_final: 0.8618 (m-80) REVERT: C 113 GLU cc_start: 0.7823 (tm-30) cc_final: 0.7295 (tm-30) REVERT: C 117 ASP cc_start: 0.8483 (t0) cc_final: 0.7644 (t0) REVERT: C 123 LYS cc_start: 0.8887 (tptp) cc_final: 0.8357 (tptp) REVERT: C 125 HIS cc_start: 0.7192 (t70) cc_final: 0.6977 (t70) REVERT: C 161 LYS cc_start: 0.8859 (mtmm) cc_final: 0.8588 (mtmm) REVERT: C 171 TRP cc_start: 0.8466 (t-100) cc_final: 0.8217 (t-100) REVERT: C 176 ASN cc_start: 0.8580 (m110) cc_final: 0.8206 (m-40) REVERT: C 188 TYR cc_start: 0.7958 (t80) cc_final: 0.7452 (t80) REVERT: C 191 PRO cc_start: 0.9039 (Cg_exo) cc_final: 0.8299 (Cg_endo) REVERT: C 200 SER cc_start: 0.8771 (m) cc_final: 0.8422 (p) REVERT: C 218 THR cc_start: 0.8837 (p) cc_final: 0.8248 (p) REVERT: C 223 GLN cc_start: 0.8591 (mm110) cc_final: 0.8144 (mm-40) REVERT: C 246 ARG cc_start: 0.7460 (tpt170) cc_final: 0.7116 (tpt170) REVERT: C 288 PHE cc_start: 0.8238 (m-80) cc_final: 0.7863 (m-80) REVERT: C 291 ILE cc_start: 0.9258 (tt) cc_final: 0.8958 (tp) REVERT: C 303 LYS cc_start: 0.8481 (ttmm) cc_final: 0.8204 (ttmm) REVERT: C 342 GLU cc_start: 0.8752 (mt-10) cc_final: 0.8296 (mp0) REVERT: C 353 PHE cc_start: 0.7598 (t80) cc_final: 0.7146 (t80) REVERT: C 359 THR cc_start: 0.8479 (t) cc_final: 0.8227 (p) REVERT: C 362 ILE cc_start: 0.8704 (tp) cc_final: 0.7888 (tt) REVERT: C 363 HIS cc_start: 0.8919 (m-70) cc_final: 0.8009 (m-70) REVERT: C 409 SER cc_start: 0.9223 (t) cc_final: 0.9011 (p) REVERT: C 410 TRP cc_start: 0.9054 (t-100) cc_final: 0.8782 (t-100) REVERT: C 422 ILE cc_start: 0.9003 (mt) cc_final: 0.8775 (mm) REVERT: C 426 LEU cc_start: 0.9027 (tp) cc_final: 0.8784 (tp) REVERT: D 10 LYS cc_start: 0.9045 (mppt) cc_final: 0.8369 (mtmm) REVERT: D 18 LEU cc_start: 0.8691 (mm) cc_final: 0.8334 (mt) REVERT: D 32 GLN cc_start: 0.7155 (tp40) cc_final: 0.6918 (tp40) REVERT: D 35 ASN cc_start: 0.8770 (t0) cc_final: 0.8383 (t0) REVERT: D 50 LYS cc_start: 0.7111 (ttpt) cc_final: 0.6863 (ttpt) REVERT: D 52 LYS cc_start: 0.7504 (tptp) cc_final: 0.6369 (tmtt) REVERT: D 54 LYS cc_start: 0.8963 (ttmt) cc_final: 0.8324 (ttmt) REVERT: D 71 LYS cc_start: 0.9106 (mttt) cc_final: 0.8833 (mttp) REVERT: D 87 PHE cc_start: 0.8403 (m-80) cc_final: 0.8122 (m-10) REVERT: D 95 PHE cc_start: 0.6905 (t80) cc_final: 0.6399 (t80) REVERT: D 99 GLU cc_start: 0.8565 (mp0) cc_final: 0.8192 (mp0) REVERT: D 109 GLU cc_start: 0.6065 (mp0) cc_final: 0.5609 (mp0) REVERT: D 124 VAL cc_start: 0.8444 (m) cc_final: 0.8211 (p) REVERT: D 150 ASN cc_start: 0.8608 (m110) cc_final: 0.8179 (m110) REVERT: D 161 LYS cc_start: 0.8278 (tttt) cc_final: 0.7943 (tttt) REVERT: D 171 TRP cc_start: 0.8552 (t60) cc_final: 0.8295 (t60) REVERT: D 175 ASP cc_start: 0.8266 (t0) cc_final: 0.7942 (t0) REVERT: D 177 LYS cc_start: 0.8887 (ptmm) cc_final: 0.8650 (ptmm) REVERT: D 183 HIS cc_start: 0.8247 (t70) cc_final: 0.7849 (t70) REVERT: D 190 PHE cc_start: 0.9193 (p90) cc_final: 0.8780 (p90) REVERT: D 197 LYS cc_start: 0.8474 (ttmm) cc_final: 0.8041 (ttmm) REVERT: D 204 LEU cc_start: 0.8087 (tp) cc_final: 0.7766 (tp) REVERT: D 214 LEU cc_start: 0.9134 (pp) cc_final: 0.8789 (tt) REVERT: D 217 ASN cc_start: 0.8001 (t0) cc_final: 0.7483 (t0) REVERT: D 221 LYS cc_start: 0.8587 (tmmt) cc_final: 0.8302 (tmmt) REVERT: D 223 GLN cc_start: 0.8333 (mp10) cc_final: 0.7570 (mp10) REVERT: D 224 ARG cc_start: 0.8990 (ptm-80) cc_final: 0.8589 (mtp-110) REVERT: D 245 LYS cc_start: 0.9310 (mmmm) cc_final: 0.8959 (tppp) REVERT: D 270 GLU cc_start: 0.8021 (tt0) cc_final: 0.7525 (mp0) REVERT: D 309 TYR cc_start: 0.6887 (t80) cc_final: 0.6243 (t80) REVERT: D 343 ASN cc_start: 0.8349 (m110) cc_final: 0.8046 (m-40) REVERT: D 363 HIS cc_start: 0.8737 (m-70) cc_final: 0.8361 (m90) REVERT: D 382 LYS cc_start: 0.8727 (tmtt) cc_final: 0.8474 (tmtt) REVERT: D 394 GLN cc_start: 0.6603 (pp30) cc_final: 0.5965 (pp30) REVERT: B 2 GLU cc_start: 0.7301 (pm20) cc_final: 0.7030 (pm20) REVERT: B 44 LEU cc_start: 0.8530 (tt) cc_final: 0.8188 (tt) REVERT: B 52 LYS cc_start: 0.8281 (tttm) cc_final: 0.7715 (ptpt) REVERT: B 59 VAL cc_start: 0.8688 (t) cc_final: 0.8428 (t) REVERT: B 73 HIS cc_start: 0.7882 (m90) cc_final: 0.7473 (m90) REVERT: B 81 PHE cc_start: 0.8723 (m-80) cc_final: 0.8403 (m-80) REVERT: B 88 MET cc_start: 0.8321 (tmm) cc_final: 0.7620 (tmm) REVERT: B 107 TYR cc_start: 0.7963 (p90) cc_final: 0.6773 (p90) REVERT: B 109 GLU cc_start: 0.7419 (mm-30) cc_final: 0.6250 (mm-30) REVERT: B 112 GLU cc_start: 0.8997 (pm20) cc_final: 0.8285 (pm20) REVERT: B 113 GLU cc_start: 0.9049 (pt0) cc_final: 0.8749 (pt0) REVERT: B 123 LYS cc_start: 0.8433 (mtpp) cc_final: 0.7884 (mtpp) REVERT: B 156 LYS cc_start: 0.7846 (tptt) cc_final: 0.7611 (tptt) REVERT: B 187 ASN cc_start: 0.8140 (p0) cc_final: 0.7897 (p0) REVERT: B 291 ILE cc_start: 0.8674 (tp) cc_final: 0.8315 (tp) REVERT: B 312 ASP cc_start: 0.8362 (t0) cc_final: 0.8070 (m-30) REVERT: B 340 ILE cc_start: 0.8613 (mt) cc_final: 0.8083 (mm) REVERT: B 341 LYS cc_start: 0.9198 (tttm) cc_final: 0.8695 (ttpp) REVERT: B 349 GLU cc_start: 0.8372 (pm20) cc_final: 0.7833 (pm20) REVERT: B 362 ILE cc_start: 0.8360 (pt) cc_final: 0.7652 (pt) REVERT: B 363 HIS cc_start: 0.7851 (m-70) cc_final: 0.7411 (m-70) REVERT: B 390 ASP cc_start: 0.7310 (t0) cc_final: 0.6664 (p0) REVERT: B 394 GLN cc_start: 0.7777 (pp30) cc_final: 0.7279 (pp30) REVERT: A 2 GLU cc_start: 0.8543 (tm-30) cc_final: 0.8225 (tp30) REVERT: A 18 LEU cc_start: 0.8768 (pp) cc_final: 0.8118 (mt) REVERT: A 37 ARG cc_start: 0.7482 (ptt-90) cc_final: 0.7042 (ptt-90) REVERT: A 45 GLU cc_start: 0.8100 (tp30) cc_final: 0.7772 (tp30) REVERT: A 50 LYS cc_start: 0.8383 (ptmt) cc_final: 0.7970 (ptmt) REVERT: A 52 LYS cc_start: 0.8919 (ptmm) cc_final: 0.8582 (ptmm) REVERT: A 54 LYS cc_start: 0.9019 (ptpt) cc_final: 0.8683 (ptmm) REVERT: A 67 GLN cc_start: 0.8697 (pp30) cc_final: 0.8467 (pp30) REVERT: A 70 SER cc_start: 0.7917 (p) cc_final: 0.7474 (p) REVERT: A 87 PHE cc_start: 0.8255 (m-80) cc_final: 0.7995 (m-10) REVERT: A 109 GLU cc_start: 0.8154 (tt0) cc_final: 0.7516 (tm-30) REVERT: A 110 ARG cc_start: 0.7807 (mtm-85) cc_final: 0.7253 (mpp80) REVERT: A 122 TYR cc_start: 0.8300 (m-80) cc_final: 0.8020 (m-80) REVERT: A 130 GLN cc_start: 0.8510 (mp10) cc_final: 0.7681 (mp10) REVERT: A 132 MET cc_start: 0.8193 (mmm) cc_final: 0.7979 (mmm) REVERT: A 184 GLU cc_start: 0.8441 (mp0) cc_final: 0.7844 (mp0) REVERT: A 186 TYR cc_start: 0.7895 (m-80) cc_final: 0.7501 (m-80) REVERT: A 192 GLU cc_start: 0.8898 (tp30) cc_final: 0.7646 (tt0) REVERT: A 193 TYR cc_start: 0.8550 (t80) cc_final: 0.7217 (t80) REVERT: A 205 GLN cc_start: 0.7731 (mt0) cc_final: 0.7006 (mt0) REVERT: A 219 ASN cc_start: 0.8826 (t0) cc_final: 0.7880 (t0) REVERT: A 221 LYS cc_start: 0.8347 (mptt) cc_final: 0.8098 (mmtm) REVERT: A 229 ILE cc_start: 0.8815 (tt) cc_final: 0.8456 (mm) REVERT: A 242 GLU cc_start: 0.8830 (mt-10) cc_final: 0.8503 (mt-10) REVERT: A 299 ASP cc_start: 0.8473 (t0) cc_final: 0.8255 (t0) REVERT: A 303 LYS cc_start: 0.8491 (tmmt) cc_final: 0.7945 (tmmt) REVERT: A 322 LYS cc_start: 0.7814 (pttp) cc_final: 0.7520 (ptmm) REVERT: A 328 ASN cc_start: 0.6798 (t0) cc_final: 0.6458 (t0) REVERT: A 340 ILE cc_start: 0.8700 (mp) cc_final: 0.7957 (tp) REVERT: A 342 GLU cc_start: 0.8052 (mp0) cc_final: 0.7704 (mp0) REVERT: A 344 ASP cc_start: 0.7624 (p0) cc_final: 0.7062 (p0) REVERT: A 345 VAL cc_start: 0.9274 (m) cc_final: 0.9033 (m) REVERT: A 382 LYS cc_start: 0.8496 (mmtp) cc_final: 0.8175 (mmtp) REVERT: A 385 LYS cc_start: 0.7229 (ptpt) cc_final: 0.6812 (ptpt) REVERT: A 390 ASP cc_start: 0.8862 (p0) cc_final: 0.8616 (p0) REVERT: A 394 GLN cc_start: 0.8712 (pp30) cc_final: 0.8237 (pp30) REVERT: R 114 PHE cc_start: 0.8702 (m-80) cc_final: 0.8195 (m-80) REVERT: R 116 ILE cc_start: 0.8877 (mt) cc_final: 0.8410 (tp) REVERT: R 127 CYS cc_start: 0.9017 (p) cc_final: 0.8703 (t) REVERT: R 160 ASP cc_start: 0.8081 (t0) cc_final: 0.7863 (t0) REVERT: R 162 GLU cc_start: 0.8151 (mt-10) cc_final: 0.7931 (mt-10) REVERT: R 171 LYS cc_start: 0.9292 (ttpt) cc_final: 0.9027 (ttpt) REVERT: R 180 ASP cc_start: 0.8895 (p0) cc_final: 0.8489 (t0) REVERT: R 187 ASN cc_start: 0.8523 (p0) cc_final: 0.8293 (t0) REVERT: R 188 TRP cc_start: 0.8910 (p90) cc_final: 0.8709 (p90) REVERT: R 200 PHE cc_start: 0.8151 (m-10) cc_final: 0.7935 (m-10) REVERT: R 216 ILE cc_start: 0.8680 (mp) cc_final: 0.8471 (mp) REVERT: R 228 LEU cc_start: 0.7656 (tt) cc_final: 0.7406 (tt) REVERT: R 245 ASN cc_start: 0.9202 (t0) cc_final: 0.8473 (t0) REVERT: R 247 LYS cc_start: 0.9318 (mttt) cc_final: 0.8555 (mttt) REVERT: S 116 ILE cc_start: 0.9008 (mt) cc_final: 0.8499 (pt) REVERT: S 117 MET cc_start: 0.9029 (mmp) cc_final: 0.8648 (mmp) REVERT: S 135 LYS cc_start: 0.9284 (ttpp) cc_final: 0.8750 (ttpp) REVERT: S 138 HIS cc_start: 0.8192 (t70) cc_final: 0.7782 (t70) REVERT: S 148 LEU cc_start: 0.8644 (tp) cc_final: 0.8444 (tp) REVERT: S 214 ARG cc_start: 0.7458 (mmt90) cc_final: 0.7011 (mmt180) REVERT: S 228 LEU cc_start: 0.7676 (tt) cc_final: 0.7360 (tt) REVERT: S 247 LYS cc_start: 0.9066 (mttt) cc_final: 0.8783 (mttt) REVERT: Q 116 ILE cc_start: 0.8921 (mt) cc_final: 0.8428 (mt) REVERT: Q 132 ARG cc_start: 0.8221 (mtm-85) cc_final: 0.7834 (mtm-85) REVERT: Q 135 LYS cc_start: 0.8974 (tttt) cc_final: 0.8574 (tttt) REVERT: Q 143 ILE cc_start: 0.7719 (mm) cc_final: 0.6646 (tp) REVERT: Q 162 GLU cc_start: 0.8689 (tt0) cc_final: 0.8406 (tt0) REVERT: Q 190 HIS cc_start: 0.9009 (m90) cc_final: 0.8531 (m90) REVERT: Q 211 ASP cc_start: 0.6172 (t0) cc_final: 0.5483 (t0) REVERT: Q 227 VAL cc_start: 0.8807 (t) cc_final: 0.8455 (m) REVERT: Q 245 ASN cc_start: 0.8665 (t0) cc_final: 0.8410 (t0) REVERT: Q 250 THR cc_start: 0.7910 (m) cc_final: 0.7483 (p) REVERT: P 106 MET cc_start: 0.7255 (ttp) cc_final: 0.7051 (ttp) REVERT: P 114 PHE cc_start: 0.8288 (m-80) cc_final: 0.7804 (m-80) REVERT: P 115 PRO cc_start: 0.8579 (Cg_exo) cc_final: 0.8352 (Cg_endo) REVERT: P 132 ARG cc_start: 0.8326 (mtm110) cc_final: 0.7978 (mtm-85) REVERT: P 143 ILE cc_start: 0.8514 (mm) cc_final: 0.8125 (tp) REVERT: P 169 CYS cc_start: 0.7112 (p) cc_final: 0.6787 (p) REVERT: P 170 MET cc_start: 0.8675 (mpp) cc_final: 0.8326 (mpp) REVERT: P 236 ARG cc_start: 0.7549 (mmp80) cc_final: 0.7193 (mmt90) REVERT: P 253 ASP cc_start: 0.8171 (t0) cc_final: 0.6999 (p0) REVERT: c 16 ILE cc_start: 0.8593 (mp) cc_final: 0.7750 (mp) REVERT: c 34 GLU cc_start: 0.8090 (pp20) cc_final: 0.7367 (pm20) REVERT: c 39 ASP cc_start: 0.8272 (m-30) cc_final: 0.8032 (m-30) REVERT: c 69 ASN cc_start: 0.8785 (t0) cc_final: 0.8415 (p0) REVERT: c 82 HIS cc_start: 0.7490 (m90) cc_final: 0.7158 (m-70) REVERT: c 84 ARG cc_start: 0.8320 (ttm-80) cc_final: 0.7558 (mtp85) REVERT: c 86 SER cc_start: 0.8956 (m) cc_final: 0.8611 (p) REVERT: c 107 ASP cc_start: 0.8340 (p0) cc_final: 0.7837 (m-30) REVERT: c 120 HIS cc_start: 0.8260 (m-70) cc_final: 0.7962 (m90) REVERT: c 127 LYS cc_start: 0.8467 (mppt) cc_final: 0.8249 (mppt) REVERT: c 133 VAL cc_start: 0.8825 (t) cc_final: 0.8578 (m) REVERT: c 137 LYS cc_start: 0.8776 (mttt) cc_final: 0.8385 (mmtp) REVERT: c 163 TYR cc_start: 0.8186 (m-80) cc_final: 0.7864 (m-80) REVERT: c 168 GLN cc_start: 0.7913 (mm-40) cc_final: 0.7097 (mm-40) REVERT: c 199 CYS cc_start: 0.5373 (m) cc_final: 0.5142 (m) REVERT: c 231 LYS cc_start: 0.8361 (mmtm) cc_final: 0.8016 (mmtm) REVERT: c 264 ILE cc_start: 0.9082 (mm) cc_final: 0.8785 (tp) REVERT: c 274 GLU cc_start: 0.8637 (tt0) cc_final: 0.8410 (tt0) REVERT: c 276 LYS cc_start: 0.8742 (tttp) cc_final: 0.8469 (tttp) REVERT: c 279 THR cc_start: 0.8407 (p) cc_final: 0.7889 (t) REVERT: c 280 LEU cc_start: 0.8938 (tp) cc_final: 0.8652 (pp) REVERT: c 302 ASN cc_start: 0.8892 (t0) cc_final: 0.8602 (t0) REVERT: c 309 GLU cc_start: 0.7505 (tm-30) cc_final: 0.7134 (tm-30) REVERT: c 310 ARG cc_start: 0.8518 (ptm160) cc_final: 0.8231 (ptm160) REVERT: c 325 TYR cc_start: 0.8435 (p90) cc_final: 0.7931 (p90) REVERT: c 368 LEU cc_start: 0.8580 (tp) cc_final: 0.8325 (tp) REVERT: c 393 CYS cc_start: 0.8792 (m) cc_final: 0.8415 (t) REVERT: d 15 TYR cc_start: 0.7243 (t80) cc_final: 0.6771 (t80) REVERT: d 21 ASN cc_start: 0.8060 (t0) cc_final: 0.7568 (t0) REVERT: d 28 ASP cc_start: 0.7475 (m-30) cc_final: 0.7238 (m-30) REVERT: d 31 ILE cc_start: 0.9013 (mm) cc_final: 0.8766 (mm) REVERT: d 33 ILE cc_start: 0.8669 (mm) cc_final: 0.8466 (mm) REVERT: d 48 GLN cc_start: 0.7628 (tt0) cc_final: 0.6634 (tt0) REVERT: d 52 MET cc_start: 0.8008 (mmt) cc_final: 0.7803 (mmm) REVERT: d 84 ARG cc_start: 0.7004 (mmp80) cc_final: 0.6404 (mmp80) REVERT: d 111 VAL cc_start: 0.8628 (t) cc_final: 0.8427 (t) REVERT: d 113 PHE cc_start: 0.8769 (p90) cc_final: 0.8357 (p90) REVERT: d 120 HIS cc_start: 0.8347 (m90) cc_final: 0.7884 (m-70) REVERT: d 135 ARG cc_start: 0.8305 (mmt90) cc_final: 0.8055 (mmm-85) REVERT: d 151 ASN cc_start: 0.7775 (p0) cc_final: 0.7411 (p0) REVERT: d 152 ARG cc_start: 0.8013 (mtm110) cc_final: 0.7726 (ttp-110) REVERT: d 156 LYS cc_start: 0.7955 (pptt) cc_final: 0.7531 (pptt) REVERT: d 167 HIS cc_start: 0.8546 (p90) cc_final: 0.8021 (p90) REVERT: d 184 LYS cc_start: 0.8309 (mmpt) cc_final: 0.7863 (tmtt) REVERT: d 197 TYR cc_start: 0.7336 (t80) cc_final: 0.6780 (t80) REVERT: d 198 TYR cc_start: 0.7172 (t80) cc_final: 0.6362 (t80) REVERT: d 251 LYS cc_start: 0.9062 (mppt) cc_final: 0.8702 (mmtt) REVERT: d 270 GLU cc_start: 0.8587 (tp30) cc_final: 0.8078 (tp30) REVERT: d 272 LEU cc_start: 0.8852 (tp) cc_final: 0.8606 (tt) REVERT: d 278 ARG cc_start: 0.8584 (mmm160) cc_final: 0.8195 (mmm160) REVERT: d 282 LEU cc_start: 0.8793 (tt) cc_final: 0.8442 (tt) REVERT: d 295 ARG cc_start: 0.7673 (ttp-170) cc_final: 0.7253 (ptm-80) REVERT: d 296 SER cc_start: 0.8773 (m) cc_final: 0.8506 (p) REVERT: d 302 ASN cc_start: 0.8916 (t0) cc_final: 0.8622 (t0) REVERT: d 326 THR cc_start: 0.7855 (m) cc_final: 0.7533 (m) REVERT: d 327 TRP cc_start: 0.8702 (t-100) cc_final: 0.8452 (t-100) REVERT: d 333 LYS cc_start: 0.8780 (tmtt) cc_final: 0.8520 (tptp) REVERT: d 376 MET cc_start: 0.8202 (mtm) cc_final: 0.7783 (mtm) REVERT: d 384 TRP cc_start: 0.8015 (t60) cc_final: 0.7778 (t60) REVERT: d 391 ASN cc_start: 0.7478 (p0) cc_final: 0.6910 (p0) REVERT: d 397 TYR cc_start: 0.7704 (m-80) cc_final: 0.7298 (m-80) REVERT: d 398 LYS cc_start: 0.8822 (mttt) cc_final: 0.8492 (mttt) REVERT: b 35 GLU cc_start: 0.7715 (mt-10) cc_final: 0.7235 (mt-10) REVERT: b 39 ASP cc_start: 0.7321 (m-30) cc_final: 0.6996 (m-30) REVERT: b 44 VAL cc_start: 0.8510 (m) cc_final: 0.8146 (m) REVERT: b 65 MET cc_start: 0.8324 (ttm) cc_final: 0.7923 (ttm) REVERT: b 67 PHE cc_start: 0.6394 (p90) cc_final: 0.6045 (p90) REVERT: b 77 LYS cc_start: 0.8875 (tptp) cc_final: 0.8320 (tptt) REVERT: b 90 SER cc_start: 0.8973 (t) cc_final: 0.8750 (p) REVERT: b 102 GLN cc_start: 0.8935 (tt0) cc_final: 0.8635 (tp40) REVERT: b 108 THR cc_start: 0.8406 (m) cc_final: 0.8069 (p) REVERT: b 115 ASP cc_start: 0.8732 (p0) cc_final: 0.8403 (p0) REVERT: b 120 HIS cc_start: 0.7445 (m-70) cc_final: 0.7040 (m90) REVERT: b 129 GLU cc_start: 0.7526 (mt-10) cc_final: 0.7293 (mt-10) REVERT: b 137 LYS cc_start: 0.8721 (ttmm) cc_final: 0.8493 (ttmm) REVERT: b 138 TYR cc_start: 0.5991 (t80) cc_final: 0.5749 (t80) REVERT: b 143 GLU cc_start: 0.7987 (pt0) cc_final: 0.7766 (pt0) REVERT: b 152 ARG cc_start: 0.8136 (ttp80) cc_final: 0.7855 (ttp80) REVERT: b 153 TYR cc_start: 0.8512 (m-10) cc_final: 0.8194 (m-80) REVERT: b 166 MET cc_start: 0.6503 (ptt) cc_final: 0.6234 (ptt) REVERT: b 168 GLN cc_start: 0.8451 (mt0) cc_final: 0.8135 (mm-40) REVERT: b 237 SER cc_start: 0.9111 (t) cc_final: 0.8601 (p) REVERT: b 251 LYS cc_start: 0.7980 (pttp) cc_final: 0.7690 (pttp) REVERT: b 260 LYS cc_start: 0.8806 (ttmt) cc_final: 0.8601 (ttmt) REVERT: b 264 ILE cc_start: 0.8959 (tp) cc_final: 0.8746 (tp) REVERT: b 274 GLU cc_start: 0.8537 (tt0) cc_final: 0.8162 (tt0) REVERT: b 276 LYS cc_start: 0.8882 (ptmt) cc_final: 0.8534 (ptmt) REVERT: b 278 ARG cc_start: 0.8642 (mtp85) cc_final: 0.8254 (mtp85) REVERT: b 297 LEU cc_start: 0.8652 (mp) cc_final: 0.8180 (mp) REVERT: b 321 GLU cc_start: 0.7923 (tp30) cc_final: 0.7295 (tp30) REVERT: b 376 MET cc_start: 0.7771 (ppp) cc_final: 0.7564 (ppp) REVERT: b 377 VAL cc_start: 0.7965 (p) cc_final: 0.7669 (p) REVERT: a 52 MET cc_start: 0.6355 (mmm) cc_final: 0.5829 (mmm) REVERT: a 53 PHE cc_start: 0.8327 (m-80) cc_final: 0.8043 (m-80) REVERT: a 68 MET cc_start: 0.7126 (tpp) cc_final: 0.6292 (tpp) REVERT: a 100 LEU cc_start: 0.7123 (tp) cc_final: 0.6534 (mm) REVERT: a 136 GLU cc_start: 0.7768 (tt0) cc_final: 0.7370 (tt0) REVERT: a 148 LEU cc_start: 0.8786 (mm) cc_final: 0.8544 (mm) REVERT: a 162 HIS cc_start: 0.7837 (m-70) cc_final: 0.7625 (m-70) REVERT: a 165 GLU cc_start: 0.7723 (tm-30) cc_final: 0.6771 (tp30) REVERT: a 168 GLN cc_start: 0.8246 (pm20) cc_final: 0.7704 (pm20) REVERT: a 208 ILE cc_start: 0.8193 (mm) cc_final: 0.7969 (mm) REVERT: a 251 LYS cc_start: 0.8222 (mmtt) cc_final: 0.7963 (mmmt) REVERT: a 262 LYS cc_start: 0.8952 (mmpt) cc_final: 0.8511 (mmmt) REVERT: a 264 ILE cc_start: 0.9053 (mm) cc_final: 0.8553 (tp) REVERT: a 266 THR cc_start: 0.8060 (p) cc_final: 0.7816 (t) REVERT: a 267 LEU cc_start: 0.7921 (tp) cc_final: 0.6876 (tt) REVERT: a 272 LEU cc_start: 0.8686 (tp) cc_final: 0.8374 (tp) REVERT: a 275 HIS cc_start: 0.7903 (m-70) cc_final: 0.7647 (m-70) REVERT: a 306 GLN cc_start: 0.7887 (mp10) cc_final: 0.7570 (mp10) REVERT: a 309 GLU cc_start: 0.8436 (pm20) cc_final: 0.8032 (pm20) REVERT: a 323 LEU cc_start: 0.7613 (mt) cc_final: 0.6963 (mt) REVERT: a 333 LYS cc_start: 0.8582 (tttm) cc_final: 0.8377 (ttpt) REVERT: a 376 MET cc_start: 0.8332 (mmm) cc_final: 0.7416 (mmm) outliers start: 2 outliers final: 0 residues processed: 1504 average time/residue: 0.2092 time to fit residues: 492.3796 Evaluate side-chains 1302 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1302 time to evaluate : 1.200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 187 optimal weight: 20.0000 chunk 364 optimal weight: 6.9990 chunk 121 optimal weight: 9.9990 chunk 355 optimal weight: 0.7980 chunk 390 optimal weight: 9.9990 chunk 46 optimal weight: 2.9990 chunk 127 optimal weight: 10.0000 chunk 199 optimal weight: 10.0000 chunk 109 optimal weight: 5.9990 chunk 181 optimal weight: 0.9990 chunk 275 optimal weight: 3.9990 overall best weight: 2.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 30 GLN C 102 GLN ** C 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 HIS ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 HIS ** A 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 343 ASN ** R 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 147 GLN ** c 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 73 GLN c 213 HIS c 230 ASN d 94 HIS d 168 GLN ** d 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 315 ASN ** b 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 HIS ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 275 HIS a 288 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3784 r_free = 0.3784 target = 0.118414 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.095360 restraints weight = 88443.402| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3463 r_free = 0.3463 target = 0.098905 restraints weight = 49808.517| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.101450 restraints weight = 32987.818| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3529 r_free = 0.3529 target = 0.103273 restraints weight = 23878.504| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3548 r_free = 0.3548 target = 0.104583 restraints weight = 18517.512| |-----------------------------------------------------------------------------| r_work (final): 0.3524 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7522 moved from start: 0.6357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 32595 Z= 0.186 Angle : 0.770 18.469 44488 Z= 0.388 Chirality : 0.049 0.391 4987 Planarity : 0.006 0.103 5694 Dihedral : 7.228 67.946 4739 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 15.82 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.83 % Favored : 91.00 % Rotamer: Outliers : 0.06 % Allowed : 2.94 % Favored : 97.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % 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: -2.15 (0.13), residues: 4043 helix: -0.27 (0.27), residues: 389 sheet: -1.11 (0.17), residues: 934 loop : -1.82 (0.11), residues: 2720 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG b 224 TYR 0.028 0.002 TYR d 325 PHE 0.017 0.002 PHE B 288 TRP 0.036 0.002 TRP c 336 HIS 0.012 0.001 HIS C 363 Details of bonding type rmsd/Z covalent geometry : bond 0.00402 / 0.18 (32527) covalent geometry : angle 0.73833 / 0.38 (44340) SS BOND : bond 0.00489 / 0.36 ( 56) SS BOND : angle 1.86922 / 1.25 ( 112) hydrogen bonds : bond 0.04092 / 2.74 ( 866) hydrogen bonds : angle 6.43163 / 4.47 ( 2061) link_BETA1-4 : bond 0.03519 / 1.70 ( 8) link_BETA1-4 : angle 7.79960 / 4.69 ( 24) link_NAG-ASN : bond 0.00727 / 0.36 ( 4) link_NAG-ASN : angle 5.23238 / 3.34 ( 12) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1448 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1446 time to evaluate : 0.810 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 7 MET cc_start: 0.8682 (tmm) cc_final: 0.8382 (tmm) REVERT: C 10 LYS cc_start: 0.8433 (mmpt) cc_final: 0.8174 (mmpt) REVERT: C 15 TYR cc_start: 0.8645 (t80) cc_final: 0.8331 (t80) REVERT: C 16 LYS cc_start: 0.7882 (mttm) cc_final: 0.7451 (tptm) REVERT: C 20 GLU cc_start: 0.8184 (pp20) cc_final: 0.7982 (tm-30) REVERT: C 21 ARG cc_start: 0.8751 (ttt90) cc_final: 0.8022 (ttm-80) REVERT: C 24 TYR cc_start: 0.8514 (m-80) cc_final: 0.7955 (m-80) REVERT: C 30 GLN cc_start: 0.8045 (tp-100) cc_final: 0.7270 (mm-40) REVERT: C 34 VAL cc_start: 0.9295 (t) cc_final: 0.9021 (t) REVERT: C 45 GLU cc_start: 0.8987 (mm-30) cc_final: 0.8261 (mm-30) REVERT: C 76 TYR cc_start: 0.8713 (t80) cc_final: 0.8361 (t80) REVERT: C 87 PHE cc_start: 0.8931 (m-80) cc_final: 0.8631 (m-80) REVERT: C 109 GLU cc_start: 0.8405 (tp30) cc_final: 0.8094 (tp30) REVERT: C 113 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7297 (tm-30) REVERT: C 117 ASP cc_start: 0.8567 (t0) cc_final: 0.7660 (t0) REVERT: C 123 LYS cc_start: 0.8887 (tptp) cc_final: 0.8350 (tptp) REVERT: C 125 HIS cc_start: 0.7159 (t70) cc_final: 0.6939 (t70) REVERT: C 132 MET cc_start: 0.8462 (tpt) cc_final: 0.8240 (tpp) REVERT: C 176 ASN cc_start: 0.8593 (m110) cc_final: 0.8274 (m-40) REVERT: C 186 TYR cc_start: 0.7940 (m-80) cc_final: 0.7559 (m-80) REVERT: C 188 TYR cc_start: 0.7921 (t80) cc_final: 0.7178 (t80) REVERT: C 191 PRO cc_start: 0.9086 (Cg_exo) cc_final: 0.8361 (Cg_endo) REVERT: C 200 SER cc_start: 0.8702 (m) cc_final: 0.8410 (p) REVERT: C 282 ASP cc_start: 0.8139 (p0) cc_final: 0.6940 (p0) REVERT: C 288 PHE cc_start: 0.8217 (m-80) cc_final: 0.7965 (m-80) REVERT: C 291 ILE cc_start: 0.9236 (tt) cc_final: 0.8991 (tp) REVERT: C 299 ASP cc_start: 0.7680 (m-30) cc_final: 0.7466 (m-30) REVERT: C 303 LYS cc_start: 0.8468 (ttmm) cc_final: 0.8222 (ttmm) REVERT: C 305 THR cc_start: 0.8226 (m) cc_final: 0.8004 (p) REVERT: C 306 GLU cc_start: 0.7185 (pm20) cc_final: 0.6977 (pm20) REVERT: C 322 LYS cc_start: 0.8721 (mmpt) cc_final: 0.8498 (mmmt) REVERT: C 341 LYS cc_start: 0.8868 (tptm) cc_final: 0.8221 (ttmm) REVERT: C 342 GLU cc_start: 0.8781 (mt-10) cc_final: 0.8309 (mp0) REVERT: C 343 ASN cc_start: 0.8847 (t0) cc_final: 0.7790 (t0) REVERT: C 347 LEU cc_start: 0.8614 (tp) cc_final: 0.8311 (tt) REVERT: C 353 PHE cc_start: 0.7677 (t80) cc_final: 0.7180 (t80) REVERT: C 398 SER cc_start: 0.8319 (t) cc_final: 0.8118 (t) REVERT: C 409 SER cc_start: 0.9315 (t) cc_final: 0.9091 (p) REVERT: C 410 TRP cc_start: 0.9120 (t-100) cc_final: 0.8911 (t-100) REVERT: C 422 ILE cc_start: 0.9001 (mt) cc_final: 0.8767 (mm) REVERT: C 426 LEU cc_start: 0.9000 (tp) cc_final: 0.8758 (tp) REVERT: D 16 LYS cc_start: 0.8855 (mttp) cc_final: 0.8469 (mtmm) REVERT: D 18 LEU cc_start: 0.8780 (mm) cc_final: 0.8474 (mt) REVERT: D 35 ASN cc_start: 0.8740 (t0) cc_final: 0.8418 (t0) REVERT: D 52 LYS cc_start: 0.7383 (tptp) cc_final: 0.6544 (tmtt) REVERT: D 54 LYS cc_start: 0.8884 (ttmt) cc_final: 0.8246 (ttmt) REVERT: D 71 LYS cc_start: 0.9181 (mttt) cc_final: 0.8939 (mttp) REVERT: D 87 PHE cc_start: 0.8392 (m-80) cc_final: 0.8087 (m-10) REVERT: D 95 PHE cc_start: 0.7058 (t80) cc_final: 0.6539 (t80) REVERT: D 99 GLU cc_start: 0.8521 (mp0) cc_final: 0.8191 (mp0) REVERT: D 109 GLU cc_start: 0.6152 (mp0) cc_final: 0.5518 (mp0) REVERT: D 112 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8555 (mm-30) REVERT: D 120 LYS cc_start: 0.8221 (mppt) cc_final: 0.7919 (mppt) REVERT: D 123 LYS cc_start: 0.8684 (mtmm) cc_final: 0.8167 (mtmm) REVERT: D 124 VAL cc_start: 0.8505 (m) cc_final: 0.8252 (p) REVERT: D 150 ASN cc_start: 0.8521 (m110) cc_final: 0.8067 (m110) REVERT: D 161 LYS cc_start: 0.8392 (tttt) cc_final: 0.8060 (tttt) REVERT: D 175 ASP cc_start: 0.8298 (t0) cc_final: 0.7807 (t0) REVERT: D 176 ASN cc_start: 0.8740 (p0) cc_final: 0.8467 (p0) REVERT: D 183 HIS cc_start: 0.8364 (t70) cc_final: 0.8030 (t70) REVERT: D 197 LYS cc_start: 0.8465 (ttmm) cc_final: 0.8026 (ttmm) REVERT: D 204 LEU cc_start: 0.8097 (tp) cc_final: 0.7773 (tp) REVERT: D 214 LEU cc_start: 0.9148 (pp) cc_final: 0.8867 (tt) REVERT: D 217 ASN cc_start: 0.8138 (t0) cc_final: 0.7622 (t0) REVERT: D 221 LYS cc_start: 0.8482 (tmmt) cc_final: 0.8187 (tmmt) REVERT: D 224 ARG cc_start: 0.9051 (ptm-80) cc_final: 0.8626 (mtp-110) REVERT: D 242 GLU cc_start: 0.8623 (mt-10) cc_final: 0.8228 (mm-30) REVERT: D 270 GLU cc_start: 0.7899 (tt0) cc_final: 0.7585 (mp0) REVERT: D 309 TYR cc_start: 0.6948 (t80) cc_final: 0.6314 (t80) REVERT: D 343 ASN cc_start: 0.8534 (m110) cc_final: 0.8021 (m-40) REVERT: D 363 HIS cc_start: 0.8657 (m-70) cc_final: 0.8314 (m90) REVERT: D 382 LYS cc_start: 0.8609 (tmtt) cc_final: 0.8338 (tmtt) REVERT: D 394 GLN cc_start: 0.6472 (pp30) cc_final: 0.6031 (pp30) REVERT: B 2 GLU cc_start: 0.7113 (pm20) cc_final: 0.6857 (pm20) REVERT: B 3 HIS cc_start: 0.8888 (t70) cc_final: 0.8657 (t-90) REVERT: B 54 LYS cc_start: 0.9200 (ptmm) cc_final: 0.8901 (ptmm) REVERT: B 73 HIS cc_start: 0.7697 (m90) cc_final: 0.7305 (m90) REVERT: B 88 MET cc_start: 0.8307 (tmm) cc_final: 0.7559 (tmm) REVERT: B 107 TYR cc_start: 0.7917 (p90) cc_final: 0.6827 (p90) REVERT: B 109 GLU cc_start: 0.7498 (mm-30) cc_final: 0.6224 (mm-30) REVERT: B 113 GLU cc_start: 0.8892 (pt0) cc_final: 0.8600 (pt0) REVERT: B 123 LYS cc_start: 0.8482 (mtpp) cc_final: 0.8065 (mtpp) REVERT: B 175 ASP cc_start: 0.7095 (p0) cc_final: 0.6264 (p0) REVERT: B 187 ASN cc_start: 0.8084 (p0) cc_final: 0.7850 (m110) REVERT: B 188 TYR cc_start: 0.8212 (t80) cc_final: 0.7102 (t80) REVERT: B 197 LYS cc_start: 0.8344 (mtpt) cc_final: 0.7909 (mtpt) REVERT: B 217 ASN cc_start: 0.8351 (t0) cc_final: 0.7455 (t0) REVERT: B 223 GLN cc_start: 0.8034 (mp10) cc_final: 0.7740 (mp10) REVERT: B 231 HIS cc_start: 0.8818 (p-80) cc_final: 0.8532 (p-80) REVERT: B 312 ASP cc_start: 0.8349 (t0) cc_final: 0.8014 (m-30) REVERT: B 340 ILE cc_start: 0.8714 (mt) cc_final: 0.8156 (mm) REVERT: B 341 LYS cc_start: 0.9202 (tttm) cc_final: 0.8703 (ttpp) REVERT: B 349 GLU cc_start: 0.8370 (pm20) cc_final: 0.7947 (pm20) REVERT: B 362 ILE cc_start: 0.8456 (pt) cc_final: 0.7793 (pt) REVERT: B 363 HIS cc_start: 0.7804 (m-70) cc_final: 0.7390 (m-70) REVERT: B 390 ASP cc_start: 0.7300 (t0) cc_final: 0.6532 (p0) REVERT: B 394 GLN cc_start: 0.7730 (pp30) cc_final: 0.7223 (pp30) REVERT: A 18 LEU cc_start: 0.8701 (pp) cc_final: 0.7957 (mt) REVERT: A 33 LEU cc_start: 0.7651 (pt) cc_final: 0.7440 (pt) REVERT: A 50 LYS cc_start: 0.8336 (ptmt) cc_final: 0.7925 (ptmt) REVERT: A 52 LYS cc_start: 0.8982 (ptmm) cc_final: 0.8241 (ptpp) REVERT: A 67 GLN cc_start: 0.8708 (pp30) cc_final: 0.8488 (pp30) REVERT: A 70 SER cc_start: 0.8020 (p) cc_final: 0.7643 (p) REVERT: A 109 GLU cc_start: 0.8274 (tt0) cc_final: 0.7581 (tm-30) REVERT: A 110 ARG cc_start: 0.7909 (mtm-85) cc_final: 0.7451 (mpp80) REVERT: A 113 GLU cc_start: 0.8439 (mm-30) cc_final: 0.8163 (mm-30) REVERT: A 130 GLN cc_start: 0.8306 (mp10) cc_final: 0.7957 (mp10) REVERT: A 132 MET cc_start: 0.8208 (mmm) cc_final: 0.7846 (mmm) REVERT: A 133 VAL cc_start: 0.8892 (m) cc_final: 0.8572 (p) REVERT: A 184 GLU cc_start: 0.8463 (mp0) cc_final: 0.7996 (mp0) REVERT: A 186 TYR cc_start: 0.7953 (m-80) cc_final: 0.7499 (m-80) REVERT: A 192 GLU cc_start: 0.8924 (tp30) cc_final: 0.7769 (tt0) REVERT: A 193 TYR cc_start: 0.8576 (t80) cc_final: 0.7421 (t80) REVERT: A 205 GLN cc_start: 0.7698 (mt0) cc_final: 0.6941 (mt0) REVERT: A 209 SER cc_start: 0.9221 (p) cc_final: 0.8983 (p) REVERT: A 217 ASN cc_start: 0.8749 (m-40) cc_final: 0.8381 (m-40) REVERT: A 219 ASN cc_start: 0.8789 (t0) cc_final: 0.8350 (t0) REVERT: A 229 ILE cc_start: 0.8917 (tt) cc_final: 0.8616 (tt) REVERT: A 233 PRO cc_start: 0.7849 (Cg_endo) cc_final: 0.7205 (Cg_exo) REVERT: A 242 GLU cc_start: 0.8704 (mt-10) cc_final: 0.8431 (mt-10) REVERT: A 282 ASP cc_start: 0.8604 (t0) cc_final: 0.7837 (m-30) REVERT: A 299 ASP cc_start: 0.8409 (t0) cc_final: 0.8121 (t0) REVERT: A 303 LYS cc_start: 0.8471 (tmmt) cc_final: 0.7821 (tmmt) REVERT: A 322 LYS cc_start: 0.8055 (pttp) cc_final: 0.7728 (ptmm) REVERT: A 340 ILE cc_start: 0.8766 (mp) cc_final: 0.7884 (tp) REVERT: A 342 GLU cc_start: 0.8096 (mp0) cc_final: 0.7643 (mp0) REVERT: A 382 LYS cc_start: 0.8549 (mmtp) cc_final: 0.8226 (mmtp) REVERT: A 385 LYS cc_start: 0.7546 (ptpt) cc_final: 0.7123 (ptpt) REVERT: A 390 ASP cc_start: 0.8876 (p0) cc_final: 0.8555 (p0) REVERT: R 107 LYS cc_start: 0.8962 (mppt) cc_final: 0.8537 (mttp) REVERT: R 114 PHE cc_start: 0.8723 (m-80) cc_final: 0.8151 (m-80) REVERT: R 116 ILE cc_start: 0.8810 (mt) cc_final: 0.8348 (mp) REVERT: R 127 CYS cc_start: 0.9006 (p) cc_final: 0.8654 (t) REVERT: R 135 LYS cc_start: 0.9000 (tttt) cc_final: 0.8395 (tttt) REVERT: R 138 HIS cc_start: 0.7728 (t-90) cc_final: 0.7438 (t-90) REVERT: R 146 GLU cc_start: 0.8242 (pm20) cc_final: 0.7655 (pm20) REVERT: R 151 ILE cc_start: 0.8859 (mm) cc_final: 0.8623 (mt) REVERT: R 160 ASP cc_start: 0.8229 (t0) cc_final: 0.7969 (t0) REVERT: R 162 GLU cc_start: 0.8071 (mt-10) cc_final: 0.6242 (mt-10) REVERT: R 171 LYS cc_start: 0.9303 (ttpt) cc_final: 0.9055 (ttpt) REVERT: R 180 ASP cc_start: 0.8873 (p0) cc_final: 0.8483 (t0) REVERT: R 181 LYS cc_start: 0.9232 (ptmt) cc_final: 0.8953 (ptmt) REVERT: R 188 TRP cc_start: 0.8946 (p90) cc_final: 0.8744 (p90) REVERT: R 189 HIS cc_start: 0.8724 (t-90) cc_final: 0.8269 (t-90) REVERT: R 228 LEU cc_start: 0.7671 (tt) cc_final: 0.7099 (tt) REVERT: R 245 ASN cc_start: 0.9166 (t0) cc_final: 0.8888 (t0) REVERT: R 247 LYS cc_start: 0.9361 (mttt) cc_final: 0.8728 (mttt) REVERT: S 116 ILE cc_start: 0.9054 (mt) cc_final: 0.8528 (pt) REVERT: S 117 MET cc_start: 0.9030 (mmp) cc_final: 0.8683 (mmp) REVERT: S 135 LYS cc_start: 0.9261 (ttpp) cc_final: 0.8772 (ttpp) REVERT: S 138 HIS cc_start: 0.8198 (t70) cc_final: 0.7758 (t70) REVERT: S 148 LEU cc_start: 0.8567 (tp) cc_final: 0.8356 (tp) REVERT: S 159 TYR cc_start: 0.8187 (m-80) cc_final: 0.7815 (m-80) REVERT: S 188 TRP cc_start: 0.9107 (p-90) cc_final: 0.8615 (p-90) REVERT: S 214 ARG cc_start: 0.7416 (mmt90) cc_final: 0.7134 (mmt90) REVERT: S 228 LEU cc_start: 0.7632 (tt) cc_final: 0.7267 (tt) REVERT: S 247 LYS cc_start: 0.9109 (mttt) cc_final: 0.8856 (mttt) REVERT: Q 116 ILE cc_start: 0.8961 (mt) cc_final: 0.8440 (mt) REVERT: Q 135 LYS cc_start: 0.8954 (tttt) cc_final: 0.8556 (tttt) REVERT: Q 143 ILE cc_start: 0.7759 (mm) cc_final: 0.6708 (tp) REVERT: Q 162 GLU cc_start: 0.8779 (tt0) cc_final: 0.8435 (tt0) REVERT: Q 163 TYR cc_start: 0.8052 (p90) cc_final: 0.7851 (p90) REVERT: Q 175 LEU cc_start: 0.9045 (mt) cc_final: 0.8842 (mt) REVERT: Q 186 TYR cc_start: 0.8050 (m-80) cc_final: 0.7017 (m-80) REVERT: Q 190 HIS cc_start: 0.8956 (m90) cc_final: 0.8542 (m90) REVERT: Q 211 ASP cc_start: 0.6482 (t70) cc_final: 0.5340 (t0) REVERT: Q 216 ILE cc_start: 0.7931 (mm) cc_final: 0.7506 (mm) REVERT: Q 217 LEU cc_start: 0.8421 (mp) cc_final: 0.8092 (mp) REVERT: Q 227 VAL cc_start: 0.8868 (t) cc_final: 0.8549 (m) REVERT: Q 228 LEU cc_start: 0.7865 (tt) cc_final: 0.7648 (tt) REVERT: Q 244 TRP cc_start: 0.8101 (m-90) cc_final: 0.7742 (m-90) REVERT: Q 245 ASN cc_start: 0.8973 (t0) cc_final: 0.8509 (t0) REVERT: Q 250 THR cc_start: 0.7989 (m) cc_final: 0.7497 (p) REVERT: P 106 MET cc_start: 0.7204 (ttp) cc_final: 0.6998 (ttp) REVERT: P 115 PRO cc_start: 0.8548 (Cg_exo) cc_final: 0.8290 (Cg_endo) REVERT: P 142 ARG cc_start: 0.8213 (ptm-80) cc_final: 0.7947 (ptm-80) REVERT: P 143 ILE cc_start: 0.8578 (mm) cc_final: 0.8123 (tp) REVERT: P 169 CYS cc_start: 0.7119 (p) cc_final: 0.6673 (p) REVERT: P 170 MET cc_start: 0.8663 (mpp) cc_final: 0.8319 (mpp) REVERT: P 188 TRP cc_start: 0.8516 (p90) cc_final: 0.8212 (p90) REVERT: P 189 HIS cc_start: 0.7990 (t-170) cc_final: 0.7760 (t-170) REVERT: P 204 ARG cc_start: 0.8918 (ttm110) cc_final: 0.8499 (ttm110) REVERT: P 217 LEU cc_start: 0.8288 (mp) cc_final: 0.7934 (mp) REVERT: P 223 VAL cc_start: 0.8966 (t) cc_final: 0.8765 (t) REVERT: c 11 LEU cc_start: 0.9046 (mp) cc_final: 0.8785 (mm) REVERT: c 16 ILE cc_start: 0.8671 (mp) cc_final: 0.8070 (mp) REVERT: c 26 ARG cc_start: 0.8200 (mmm-85) cc_final: 0.7631 (mmt180) REVERT: c 28 ASP cc_start: 0.8517 (m-30) cc_final: 0.8027 (m-30) REVERT: c 52 MET cc_start: 0.5986 (mpp) cc_final: 0.5710 (mpp) REVERT: c 69 ASN cc_start: 0.8715 (t0) cc_final: 0.8317 (p0) REVERT: c 84 ARG cc_start: 0.8342 (ttm-80) cc_final: 0.7592 (mtp85) REVERT: c 86 SER cc_start: 0.8920 (m) cc_final: 0.8534 (p) REVERT: c 107 ASP cc_start: 0.8320 (p0) cc_final: 0.7752 (m-30) REVERT: c 120 HIS cc_start: 0.8241 (m-70) cc_final: 0.8035 (m-70) REVERT: c 133 VAL cc_start: 0.8884 (t) cc_final: 0.8645 (m) REVERT: c 137 LYS cc_start: 0.8807 (mttt) cc_final: 0.7860 (mmtp) REVERT: c 139 ARG cc_start: 0.7754 (mmt-90) cc_final: 0.7407 (mmt-90) REVERT: c 143 GLU cc_start: 0.8427 (tp30) cc_final: 0.7478 (tp30) REVERT: c 163 TYR cc_start: 0.7925 (m-80) cc_final: 0.7466 (m-80) REVERT: c 168 GLN cc_start: 0.7850 (mm-40) cc_final: 0.7120 (mm-40) REVERT: c 171 LEU cc_start: 0.8780 (mt) cc_final: 0.7748 (mm) REVERT: c 233 TRP cc_start: 0.8285 (m-90) cc_final: 0.7812 (m-90) REVERT: c 264 ILE cc_start: 0.9239 (mm) cc_final: 0.8787 (tp) REVERT: c 274 GLU cc_start: 0.8665 (tt0) cc_final: 0.8459 (tt0) REVERT: c 276 LYS cc_start: 0.8717 (tttp) cc_final: 0.8450 (tttp) REVERT: c 279 THR cc_start: 0.8319 (p) cc_final: 0.7815 (t) REVERT: c 280 LEU cc_start: 0.8868 (tp) cc_final: 0.8597 (pp) REVERT: c 297 LEU cc_start: 0.9094 (mm) cc_final: 0.8551 (mt) REVERT: c 306 GLN cc_start: 0.8591 (tt0) cc_final: 0.8204 (tt0) REVERT: c 309 GLU cc_start: 0.7518 (tm-30) cc_final: 0.7100 (tm-30) REVERT: c 310 ARG cc_start: 0.8510 (ptm160) cc_final: 0.8198 (ptm160) REVERT: c 316 PHE cc_start: 0.8547 (m-80) cc_final: 0.8022 (m-80) REVERT: c 325 TYR cc_start: 0.8457 (p90) cc_final: 0.7904 (p90) REVERT: c 333 LYS cc_start: 0.7862 (ttmt) cc_final: 0.7640 (ttmt) REVERT: c 368 LEU cc_start: 0.8548 (tp) cc_final: 0.8284 (tp) REVERT: c 393 CYS cc_start: 0.8810 (m) cc_final: 0.8407 (t) REVERT: d 15 TYR cc_start: 0.7244 (t80) cc_final: 0.6866 (t80) REVERT: d 21 ASN cc_start: 0.8075 (t0) cc_final: 0.7623 (t0) REVERT: d 33 ILE cc_start: 0.8674 (mm) cc_final: 0.8450 (mm) REVERT: d 48 GLN cc_start: 0.7601 (tt0) cc_final: 0.6730 (tt0) REVERT: d 84 ARG cc_start: 0.7066 (mmp80) cc_final: 0.6627 (mmp80) REVERT: d 91 LEU cc_start: 0.9072 (pt) cc_final: 0.8863 (pp) REVERT: d 107 ASP cc_start: 0.8543 (m-30) cc_final: 0.8317 (m-30) REVERT: d 113 PHE cc_start: 0.8826 (p90) cc_final: 0.8249 (p90) REVERT: d 119 ARG cc_start: 0.8424 (ptp-110) cc_final: 0.8155 (ptp-110) REVERT: d 147 GLU cc_start: 0.7807 (tm-30) cc_final: 0.7277 (tp30) REVERT: d 148 LEU cc_start: 0.8916 (mm) cc_final: 0.8422 (mm) REVERT: d 151 ASN cc_start: 0.7904 (p0) cc_final: 0.7558 (p0) REVERT: d 152 ARG cc_start: 0.8045 (mtm110) cc_final: 0.7764 (ttp-110) REVERT: d 156 LYS cc_start: 0.7901 (pptt) cc_final: 0.7537 (pptt) REVERT: d 184 LYS cc_start: 0.8331 (mmpt) cc_final: 0.7876 (tmtt) REVERT: d 197 TYR cc_start: 0.7413 (t80) cc_final: 0.6885 (t80) REVERT: d 198 TYR cc_start: 0.7484 (t80) cc_final: 0.6505 (t80) REVERT: d 235 TYR cc_start: 0.8169 (t80) cc_final: 0.7947 (t80) REVERT: d 251 LYS cc_start: 0.8897 (mppt) cc_final: 0.8526 (mmtt) REVERT: d 264 ILE cc_start: 0.9044 (tp) cc_final: 0.8835 (tp) REVERT: d 270 GLU cc_start: 0.8624 (tp30) cc_final: 0.8298 (tp30) REVERT: d 278 ARG cc_start: 0.8597 (mmm160) cc_final: 0.8102 (mmm160) REVERT: d 295 ARG cc_start: 0.7452 (ttp-170) cc_final: 0.7033 (ptm-80) REVERT: d 296 SER cc_start: 0.8726 (m) cc_final: 0.8447 (p) REVERT: d 302 ASN cc_start: 0.8979 (t0) cc_final: 0.8632 (t0) REVERT: d 304 THR cc_start: 0.8255 (p) cc_final: 0.7689 (t) REVERT: d 306 GLN cc_start: 0.7337 (mp10) cc_final: 0.6705 (mp-120) REVERT: d 309 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7964 (mm-30) REVERT: d 326 THR cc_start: 0.7897 (m) cc_final: 0.7668 (m) REVERT: d 327 TRP cc_start: 0.8649 (t-100) cc_final: 0.8419 (t-100) REVERT: d 333 LYS cc_start: 0.8765 (tmtt) cc_final: 0.8466 (tptp) REVERT: d 376 MET cc_start: 0.8189 (mtm) cc_final: 0.7741 (mtm) REVERT: d 384 TRP cc_start: 0.7981 (t60) cc_final: 0.7714 (t60) REVERT: d 391 ASN cc_start: 0.7197 (p0) cc_final: 0.6706 (p0) REVERT: d 397 TYR cc_start: 0.7753 (m-80) cc_final: 0.7386 (m-80) REVERT: d 398 LYS cc_start: 0.8895 (mttt) cc_final: 0.8556 (mttt) REVERT: b 35 GLU cc_start: 0.7593 (mt-10) cc_final: 0.7242 (mt-10) REVERT: b 39 ASP cc_start: 0.7181 (m-30) cc_final: 0.6755 (m-30) REVERT: b 52 MET cc_start: 0.8449 (mmp) cc_final: 0.7882 (mmm) REVERT: b 65 MET cc_start: 0.8402 (ttm) cc_final: 0.7931 (ttm) REVERT: b 67 PHE cc_start: 0.6475 (p90) cc_final: 0.6125 (p90) REVERT: b 68 MET cc_start: 0.6703 (tpp) cc_final: 0.5798 (tpp) REVERT: b 77 LYS cc_start: 0.8930 (tptp) cc_final: 0.8334 (tptt) REVERT: b 78 ILE cc_start: 0.9071 (tt) cc_final: 0.8806 (tt) REVERT: b 79 ASP cc_start: 0.8116 (p0) cc_final: 0.7901 (p0) REVERT: b 99 ILE cc_start: 0.7962 (mt) cc_final: 0.7690 (mm) REVERT: b 108 THR cc_start: 0.8397 (m) cc_final: 0.8164 (p) REVERT: b 115 ASP cc_start: 0.8742 (p0) cc_final: 0.8455 (p0) REVERT: b 120 HIS cc_start: 0.7638 (m-70) cc_final: 0.7263 (m90) REVERT: b 129 GLU cc_start: 0.7599 (mt-10) cc_final: 0.7390 (mt-10) REVERT: b 136 GLU cc_start: 0.7684 (mt-10) cc_final: 0.7418 (mt-10) REVERT: b 137 LYS cc_start: 0.8672 (ttmm) cc_final: 0.8390 (ttmm) REVERT: b 138 TYR cc_start: 0.6077 (t80) cc_final: 0.5564 (t80) REVERT: b 143 GLU cc_start: 0.8074 (pt0) cc_final: 0.7781 (pt0) REVERT: b 152 ARG cc_start: 0.8091 (ttp80) cc_final: 0.7767 (ttp80) REVERT: b 168 GLN cc_start: 0.8451 (mt0) cc_final: 0.8116 (mm-40) REVERT: b 196 LYS cc_start: 0.7934 (ptmm) cc_final: 0.7690 (tttm) REVERT: b 198 TYR cc_start: 0.8086 (t80) cc_final: 0.7714 (t80) REVERT: b 237 SER cc_start: 0.9121 (t) cc_final: 0.8659 (p) REVERT: b 260 LYS cc_start: 0.8820 (ttmt) cc_final: 0.8616 (ttmt) REVERT: b 262 LYS cc_start: 0.8955 (mmmt) cc_final: 0.7854 (mmmt) REVERT: b 274 GLU cc_start: 0.8561 (tt0) cc_final: 0.8209 (tt0) REVERT: b 276 LYS cc_start: 0.8880 (ptmt) cc_final: 0.8572 (ptmt) REVERT: b 281 ILE cc_start: 0.8754 (tt) cc_final: 0.8380 (tt) REVERT: b 287 ASP cc_start: 0.8822 (p0) cc_final: 0.8584 (p0) REVERT: b 321 GLU cc_start: 0.7938 (tp30) cc_final: 0.7318 (tp30) REVERT: b 376 MET cc_start: 0.7822 (ppp) cc_final: 0.7584 (ppp) REVERT: b 377 VAL cc_start: 0.8034 (p) cc_final: 0.7743 (p) REVERT: b 398 LYS cc_start: 0.8679 (tptm) cc_final: 0.7976 (tptm) REVERT: a 39 ASP cc_start: 0.8087 (t0) cc_final: 0.7835 (t70) REVERT: a 52 MET cc_start: 0.6932 (mmm) cc_final: 0.6457 (mmm) REVERT: a 53 PHE cc_start: 0.8353 (m-80) cc_final: 0.8086 (m-80) REVERT: a 100 LEU cc_start: 0.7175 (tp) cc_final: 0.6640 (mm) REVERT: a 133 VAL cc_start: 0.8391 (p) cc_final: 0.8181 (p) REVERT: a 136 GLU cc_start: 0.7662 (tt0) cc_final: 0.7125 (tp30) REVERT: a 140 HIS cc_start: 0.8413 (t-90) cc_final: 0.7778 (t70) REVERT: a 165 GLU cc_start: 0.7591 (tm-30) cc_final: 0.7310 (tp30) REVERT: a 167 HIS cc_start: 0.8614 (p90) cc_final: 0.8125 (p90) REVERT: a 168 GLN cc_start: 0.8294 (pm20) cc_final: 0.7718 (pm20) REVERT: a 208 ILE cc_start: 0.8288 (mm) cc_final: 0.8081 (mm) REVERT: a 262 LYS cc_start: 0.9081 (mmpt) cc_final: 0.8866 (mmmt) REVERT: a 264 ILE cc_start: 0.9098 (mm) cc_final: 0.8660 (tp) REVERT: a 267 LEU cc_start: 0.8163 (tp) cc_final: 0.7154 (tt) REVERT: a 272 LEU cc_start: 0.8742 (tp) cc_final: 0.8466 (tp) REVERT: a 276 LYS cc_start: 0.8370 (ttmt) cc_final: 0.8030 (ttmt) REVERT: a 300 ASP cc_start: 0.7695 (t70) cc_final: 0.7447 (t0) REVERT: a 306 GLN cc_start: 0.7818 (mp10) cc_final: 0.7498 (mp10) REVERT: a 309 GLU cc_start: 0.8398 (pm20) cc_final: 0.8009 (pm20) REVERT: a 318 VAL cc_start: 0.8711 (t) cc_final: 0.8264 (m) REVERT: a 323 LEU cc_start: 0.7676 (mt) cc_final: 0.6834 (mt) REVERT: a 376 MET cc_start: 0.8329 (mmm) cc_final: 0.7495 (mmm) outliers start: 2 outliers final: 0 residues processed: 1448 average time/residue: 0.2099 time to fit residues: 474.7524 Evaluate side-chains 1290 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1290 time to evaluate : 1.108 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 66 optimal weight: 0.9990 chunk 65 optimal weight: 6.9990 chunk 2 optimal weight: 7.9990 chunk 193 optimal weight: 6.9990 chunk 110 optimal weight: 0.2980 chunk 179 optimal weight: 5.9990 chunk 88 optimal weight: 6.9990 chunk 328 optimal weight: 9.9990 chunk 228 optimal weight: 9.9990 chunk 50 optimal weight: 5.9990 chunk 131 optimal weight: 8.9990 overall best weight: 4.0588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 102 GLN ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 236 GLN ** D 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 328 ASN ** R 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 138 HIS c 73 GLN c 213 HIS ** c 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 69 ASN ** d 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 114 HIS d 120 HIS d 315 ASN d 358 ASN ** b 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 275 HIS a 285 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3785 r_free = 0.3785 target = 0.126144 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.101569 restraints weight = 83977.945| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3460 r_free = 0.3460 target = 0.104964 restraints weight = 48729.996| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.107312 restraints weight = 32912.590| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3518 r_free = 0.3518 target = 0.108967 restraints weight = 24531.080| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3534 r_free = 0.3534 target = 0.110137 restraints weight = 19713.515| |-----------------------------------------------------------------------------| r_work (final): 0.3449 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7617 moved from start: 0.6907 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 32595 Z= 0.231 Angle : 0.796 19.369 44488 Z= 0.405 Chirality : 0.050 0.397 4987 Planarity : 0.006 0.121 5694 Dihedral : 7.384 66.676 4739 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 18.26 Ramachandran Plot: Outliers : 0.17 % Allowed : 9.99 % Favored : 89.83 % Rotamer: Outliers : 0.14 % Allowed : 2.97 % Favored : 96.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -2.18 (0.13), residues: 4043 helix: -0.15 (0.28), residues: 368 sheet: -1.26 (0.16), residues: 979 loop : -1.80 (0.12), residues: 2696 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.001 ARG A 268 TYR 0.024 0.002 TYR B 391 PHE 0.028 0.002 PHE d 316 TRP 0.034 0.002 TRP C 244 HIS 0.010 0.002 HIS C 387 Details of bonding type rmsd/Z covalent geometry : bond 0.00485 / 0.23 (32527) covalent geometry : angle 0.76438 / 0.40 (44340) SS BOND : bond 0.00646 / 0.52 ( 56) SS BOND : angle 1.93962 / 1.29 ( 112) hydrogen bonds : bond 0.04125 / 2.75 ( 866) hydrogen bonds : angle 6.48193 / 4.51 ( 2061) link_BETA1-4 : bond 0.03330 / 1.60 ( 8) link_BETA1-4 : angle 8.00932 / 4.81 ( 24) link_NAG-ASN : bond 0.00797 / 0.40 ( 4) link_NAG-ASN : angle 5.37364 / 3.40 ( 12) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1480 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1475 time to evaluate : 1.052 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 7 MET cc_start: 0.8766 (tmm) cc_final: 0.8404 (ppp) REVERT: C 10 LYS cc_start: 0.8434 (mmpt) cc_final: 0.8038 (mmpt) REVERT: C 15 TYR cc_start: 0.8718 (t80) cc_final: 0.8468 (t80) REVERT: C 16 LYS cc_start: 0.7985 (mttm) cc_final: 0.7551 (tptm) REVERT: C 21 ARG cc_start: 0.8847 (ttt90) cc_final: 0.8221 (ttm-80) REVERT: C 24 TYR cc_start: 0.8443 (m-80) cc_final: 0.7790 (m-80) REVERT: C 30 GLN cc_start: 0.8203 (tp-100) cc_final: 0.7327 (mm-40) REVERT: C 34 VAL cc_start: 0.9316 (t) cc_final: 0.9008 (t) REVERT: C 45 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8223 (mm-30) REVERT: C 85 TYR cc_start: 0.8297 (t80) cc_final: 0.7951 (t80) REVERT: C 87 PHE cc_start: 0.8988 (m-80) cc_final: 0.8387 (m-80) REVERT: C 113 GLU cc_start: 0.7880 (tm-30) cc_final: 0.7329 (tm-30) REVERT: C 117 ASP cc_start: 0.8539 (t0) cc_final: 0.7675 (t0) REVERT: C 123 LYS cc_start: 0.8884 (tptp) cc_final: 0.8341 (tptp) REVERT: C 125 HIS cc_start: 0.7152 (t70) cc_final: 0.6903 (t70) REVERT: C 132 MET cc_start: 0.8579 (tpt) cc_final: 0.8369 (tpp) REVERT: C 171 TRP cc_start: 0.8505 (t-100) cc_final: 0.8241 (t-100) REVERT: C 176 ASN cc_start: 0.8590 (m110) cc_final: 0.8289 (m-40) REVERT: C 186 TYR cc_start: 0.8054 (m-80) cc_final: 0.7321 (m-80) REVERT: C 188 TYR cc_start: 0.8002 (t80) cc_final: 0.7316 (t80) REVERT: C 191 PRO cc_start: 0.9085 (Cg_exo) cc_final: 0.8678 (Cg_endo) REVERT: C 200 SER cc_start: 0.8767 (m) cc_final: 0.8496 (p) REVERT: C 201 PHE cc_start: 0.8977 (t80) cc_final: 0.8750 (t80) REVERT: C 205 GLN cc_start: 0.7949 (tt0) cc_final: 0.7701 (tt0) REVERT: C 244 TRP cc_start: 0.7990 (m-10) cc_final: 0.7705 (m-10) REVERT: C 265 GLU cc_start: 0.9149 (pp20) cc_final: 0.8161 (pm20) REVERT: C 282 ASP cc_start: 0.8192 (p0) cc_final: 0.7746 (p0) REVERT: C 288 PHE cc_start: 0.8224 (m-80) cc_final: 0.7916 (m-80) REVERT: C 291 ILE cc_start: 0.9303 (tt) cc_final: 0.9063 (tp) REVERT: C 299 ASP cc_start: 0.8014 (m-30) cc_final: 0.7798 (m-30) REVERT: C 303 LYS cc_start: 0.8562 (ttmm) cc_final: 0.8242 (ttmm) REVERT: C 305 THR cc_start: 0.8321 (m) cc_final: 0.8042 (p) REVERT: C 306 GLU cc_start: 0.7346 (pm20) cc_final: 0.7095 (pm20) REVERT: C 342 GLU cc_start: 0.8854 (mt-10) cc_final: 0.8300 (mp0) REVERT: C 343 ASN cc_start: 0.8798 (t0) cc_final: 0.7766 (t0) REVERT: C 347 LEU cc_start: 0.8703 (tp) cc_final: 0.8443 (tt) REVERT: C 353 PHE cc_start: 0.7809 (t80) cc_final: 0.7507 (t80) REVERT: C 356 HIS cc_start: 0.8770 (m-70) cc_final: 0.8460 (m-70) REVERT: C 378 LYS cc_start: 0.8547 (tttt) cc_final: 0.8019 (tttt) REVERT: C 409 SER cc_start: 0.9224 (t) cc_final: 0.9019 (p) REVERT: C 410 TRP cc_start: 0.9159 (t-100) cc_final: 0.8931 (t-100) REVERT: C 412 LYS cc_start: 0.9069 (mmpt) cc_final: 0.8817 (mmpt) REVERT: C 422 ILE cc_start: 0.9007 (mt) cc_final: 0.8777 (mm) REVERT: C 426 LEU cc_start: 0.8985 (tp) cc_final: 0.8730 (tp) REVERT: D 10 LYS cc_start: 0.9077 (mppt) cc_final: 0.8807 (mppt) REVERT: D 16 LYS cc_start: 0.8836 (mttp) cc_final: 0.8574 (mtmm) REVERT: D 18 LEU cc_start: 0.8840 (mm) cc_final: 0.8438 (mt) REVERT: D 52 LYS cc_start: 0.7473 (tptp) cc_final: 0.6686 (tmtt) REVERT: D 54 LYS cc_start: 0.8891 (ttmt) cc_final: 0.8205 (ttmt) REVERT: D 95 PHE cc_start: 0.7205 (t80) cc_final: 0.6588 (t80) REVERT: D 99 GLU cc_start: 0.8553 (mp0) cc_final: 0.8188 (mp0) REVERT: D 109 GLU cc_start: 0.6352 (mp0) cc_final: 0.5818 (mp0) REVERT: D 112 GLU cc_start: 0.8773 (mm-30) cc_final: 0.8496 (mm-30) REVERT: D 120 LYS cc_start: 0.8188 (mppt) cc_final: 0.7971 (mppt) REVERT: D 123 LYS cc_start: 0.8824 (mtmm) cc_final: 0.8390 (mtmm) REVERT: D 150 ASN cc_start: 0.8383 (m110) cc_final: 0.8129 (m110) REVERT: D 161 LYS cc_start: 0.8494 (tttt) cc_final: 0.7977 (tttt) REVERT: D 171 TRP cc_start: 0.8935 (t60) cc_final: 0.8597 (t60) REVERT: D 175 ASP cc_start: 0.8246 (t0) cc_final: 0.7746 (t0) REVERT: D 176 ASN cc_start: 0.8912 (p0) cc_final: 0.8620 (p0) REVERT: D 177 LYS cc_start: 0.8711 (ptmm) cc_final: 0.7946 (ptmm) REVERT: D 183 HIS cc_start: 0.8380 (t70) cc_final: 0.8022 (t70) REVERT: D 187 ASN cc_start: 0.8674 (m-40) cc_final: 0.8288 (m-40) REVERT: D 193 TYR cc_start: 0.8372 (t80) cc_final: 0.8052 (t80) REVERT: D 197 LYS cc_start: 0.8466 (ttmm) cc_final: 0.7964 (ttmm) REVERT: D 204 LEU cc_start: 0.8345 (tp) cc_final: 0.8140 (tp) REVERT: D 214 LEU cc_start: 0.9225 (pp) cc_final: 0.8942 (tt) REVERT: D 217 ASN cc_start: 0.8172 (t0) cc_final: 0.7671 (t0) REVERT: D 221 LYS cc_start: 0.8422 (tmmt) cc_final: 0.8138 (tmmt) REVERT: D 224 ARG cc_start: 0.9118 (ptm-80) cc_final: 0.8780 (mtp-110) REVERT: D 270 GLU cc_start: 0.7963 (tt0) cc_final: 0.7662 (mp0) REVERT: D 293 GLU cc_start: 0.8588 (mp0) cc_final: 0.8315 (mp0) REVERT: D 301 GLU cc_start: 0.8748 (pp20) cc_final: 0.8503 (pp20) REVERT: D 309 TYR cc_start: 0.7142 (t80) cc_final: 0.6636 (t80) REVERT: D 343 ASN cc_start: 0.8668 (m110) cc_final: 0.8224 (m110) REVERT: D 363 HIS cc_start: 0.8580 (m-70) cc_final: 0.8007 (m-70) REVERT: D 382 LYS cc_start: 0.8646 (tmtt) cc_final: 0.8352 (tmtt) REVERT: D 385 LYS cc_start: 0.8780 (tppt) cc_final: 0.8571 (tppt) REVERT: D 394 GLN cc_start: 0.6509 (pp30) cc_final: 0.6004 (pp30) REVERT: B 52 LYS cc_start: 0.8325 (tttm) cc_final: 0.7786 (ptpt) REVERT: B 73 HIS cc_start: 0.7715 (m90) cc_final: 0.7351 (m90) REVERT: B 79 GLN cc_start: 0.8688 (tp40) cc_final: 0.8311 (tp-100) REVERT: B 81 PHE cc_start: 0.8652 (m-80) cc_final: 0.8343 (m-80) REVERT: B 88 MET cc_start: 0.8370 (tmm) cc_final: 0.7675 (tmm) REVERT: B 107 TYR cc_start: 0.7883 (p90) cc_final: 0.6877 (p90) REVERT: B 109 GLU cc_start: 0.7558 (mm-30) cc_final: 0.6509 (mm-30) REVERT: B 113 GLU cc_start: 0.9054 (pt0) cc_final: 0.8748 (mp0) REVERT: B 123 LYS cc_start: 0.8498 (mtpp) cc_final: 0.8041 (mtpp) REVERT: B 156 LYS cc_start: 0.7830 (tptt) cc_final: 0.6975 (tptt) REVERT: B 175 ASP cc_start: 0.7025 (p0) cc_final: 0.6203 (p0) REVERT: B 183 HIS cc_start: 0.7595 (t70) cc_final: 0.7350 (t70) REVERT: B 188 TYR cc_start: 0.8167 (t80) cc_final: 0.7070 (t80) REVERT: B 197 LYS cc_start: 0.8326 (mtpt) cc_final: 0.8111 (mtpt) REVERT: B 215 TYR cc_start: 0.8608 (t80) cc_final: 0.8059 (t80) REVERT: B 217 ASN cc_start: 0.8382 (t0) cc_final: 0.7415 (t0) REVERT: B 223 GLN cc_start: 0.8088 (mp10) cc_final: 0.7828 (mp10) REVERT: B 234 PHE cc_start: 0.8825 (p90) cc_final: 0.8560 (p90) REVERT: B 291 ILE cc_start: 0.8916 (tp) cc_final: 0.8641 (tp) REVERT: B 312 ASP cc_start: 0.8262 (t0) cc_final: 0.7911 (m-30) REVERT: B 340 ILE cc_start: 0.8790 (mt) cc_final: 0.8224 (mm) REVERT: B 341 LYS cc_start: 0.9250 (tttm) cc_final: 0.8755 (ttpp) REVERT: B 349 GLU cc_start: 0.8515 (pm20) cc_final: 0.8126 (pm20) REVERT: B 362 ILE cc_start: 0.8422 (pt) cc_final: 0.7907 (pt) REVERT: B 363 HIS cc_start: 0.7854 (m-70) cc_final: 0.7480 (m170) REVERT: B 390 ASP cc_start: 0.7510 (t0) cc_final: 0.6761 (p0) REVERT: B 394 GLN cc_start: 0.7914 (pp30) cc_final: 0.7427 (pp30) REVERT: A 1 TYR cc_start: 0.7073 (t80) cc_final: 0.6767 (t80) REVERT: A 2 GLU cc_start: 0.8456 (tm-30) cc_final: 0.8199 (tp30) REVERT: A 18 LEU cc_start: 0.8865 (pp) cc_final: 0.8140 (mt) REVERT: A 33 LEU cc_start: 0.8021 (pt) cc_final: 0.7807 (pt) REVERT: A 45 GLU cc_start: 0.8521 (tp30) cc_final: 0.8237 (tp30) REVERT: A 88 MET cc_start: 0.8196 (ptm) cc_final: 0.7738 (ptm) REVERT: A 109 GLU cc_start: 0.8272 (tt0) cc_final: 0.7660 (tm-30) REVERT: A 110 ARG cc_start: 0.7962 (mtm-85) cc_final: 0.7507 (mpp80) REVERT: A 113 GLU cc_start: 0.8525 (mm-30) cc_final: 0.8243 (mm-30) REVERT: A 130 GLN cc_start: 0.8229 (mp10) cc_final: 0.7670 (mp10) REVERT: A 132 MET cc_start: 0.8176 (mmm) cc_final: 0.7679 (mmm) REVERT: A 133 VAL cc_start: 0.8864 (m) cc_final: 0.8542 (p) REVERT: A 159 ASP cc_start: 0.8566 (m-30) cc_final: 0.7948 (p0) REVERT: A 177 LYS cc_start: 0.8317 (ptmm) cc_final: 0.8085 (ptmt) REVERT: A 184 GLU cc_start: 0.8515 (mp0) cc_final: 0.8276 (mm-30) REVERT: A 186 TYR cc_start: 0.7733 (m-80) cc_final: 0.7326 (m-80) REVERT: A 188 TYR cc_start: 0.8273 (t80) cc_final: 0.7671 (t80) REVERT: A 192 GLU cc_start: 0.8705 (tp30) cc_final: 0.7683 (tt0) REVERT: A 193 TYR cc_start: 0.8514 (t80) cc_final: 0.7439 (t80) REVERT: A 217 ASN cc_start: 0.8688 (m-40) cc_final: 0.8457 (m-40) REVERT: A 219 ASN cc_start: 0.8854 (t0) cc_final: 0.8395 (t0) REVERT: A 229 ILE cc_start: 0.9023 (tt) cc_final: 0.8763 (tt) REVERT: A 233 PRO cc_start: 0.8047 (Cg_endo) cc_final: 0.7443 (Cg_exo) REVERT: A 242 GLU cc_start: 0.8643 (mt-10) cc_final: 0.8315 (mt-10) REVERT: A 282 ASP cc_start: 0.8494 (t0) cc_final: 0.7682 (m-30) REVERT: A 303 LYS cc_start: 0.8662 (tmmt) cc_final: 0.8027 (tmmt) REVERT: A 306 GLU cc_start: 0.7690 (mt-10) cc_final: 0.7330 (mt-10) REVERT: A 322 LYS cc_start: 0.8309 (pttp) cc_final: 0.7976 (ptmm) REVERT: A 340 ILE cc_start: 0.8853 (mp) cc_final: 0.7759 (mp) REVERT: A 367 LYS cc_start: 0.8817 (ptmt) cc_final: 0.8420 (ptmt) REVERT: A 378 LYS cc_start: 0.8908 (mtpp) cc_final: 0.8680 (mtpp) REVERT: A 382 LYS cc_start: 0.8590 (mmtp) cc_final: 0.8181 (mmtp) REVERT: A 385 LYS cc_start: 0.7668 (ptpt) cc_final: 0.7265 (ptpt) REVERT: A 390 ASP cc_start: 0.8770 (p0) cc_final: 0.8565 (p0) REVERT: A 394 GLN cc_start: 0.8467 (pp30) cc_final: 0.7943 (pp30) REVERT: R 114 PHE cc_start: 0.8776 (m-80) cc_final: 0.8338 (m-80) REVERT: R 116 ILE cc_start: 0.8806 (mt) cc_final: 0.8265 (tp) REVERT: R 138 HIS cc_start: 0.7900 (t-90) cc_final: 0.7560 (t-90) REVERT: R 160 ASP cc_start: 0.8298 (t0) cc_final: 0.7941 (t0) REVERT: R 162 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7693 (mt-10) REVERT: R 171 LYS cc_start: 0.9311 (ttpt) cc_final: 0.9066 (ttpt) REVERT: R 180 ASP cc_start: 0.8904 (p0) cc_final: 0.8473 (t0) REVERT: R 224 VAL cc_start: 0.8821 (m) cc_final: 0.8528 (p) REVERT: R 228 LEU cc_start: 0.7731 (tt) cc_final: 0.7144 (tt) REVERT: R 240 SER cc_start: 0.8066 (t) cc_final: 0.7570 (p) REVERT: R 245 ASN cc_start: 0.9312 (t0) cc_final: 0.8645 (t0) REVERT: R 247 LYS cc_start: 0.9264 (mttt) cc_final: 0.8702 (mttt) REVERT: S 116 ILE cc_start: 0.9116 (mt) cc_final: 0.8621 (pt) REVERT: S 117 MET cc_start: 0.8937 (mmp) cc_final: 0.8631 (mmp) REVERT: S 135 LYS cc_start: 0.9203 (ttpp) cc_final: 0.8872 (ttpp) REVERT: S 138 HIS cc_start: 0.8207 (t70) cc_final: 0.7756 (t70) REVERT: S 148 LEU cc_start: 0.8513 (tp) cc_final: 0.8299 (tp) REVERT: S 159 TYR cc_start: 0.8190 (m-80) cc_final: 0.7897 (m-80) REVERT: S 214 ARG cc_start: 0.7721 (mmt90) cc_final: 0.7520 (mmt90) REVERT: S 228 LEU cc_start: 0.7660 (tt) cc_final: 0.7309 (tt) REVERT: S 247 LYS cc_start: 0.9202 (mttt) cc_final: 0.8939 (mttt) REVERT: Q 116 ILE cc_start: 0.8956 (mt) cc_final: 0.8293 (tp) REVERT: Q 132 ARG cc_start: 0.8112 (mtm-85) cc_final: 0.7817 (mtm-85) REVERT: Q 135 LYS cc_start: 0.8997 (tttt) cc_final: 0.8656 (tttt) REVERT: Q 143 ILE cc_start: 0.7818 (mm) cc_final: 0.6986 (tp) REVERT: Q 162 GLU cc_start: 0.8733 (tt0) cc_final: 0.8479 (tt0) REVERT: Q 175 LEU cc_start: 0.9122 (mt) cc_final: 0.8920 (mt) REVERT: Q 186 TYR cc_start: 0.8138 (m-80) cc_final: 0.7282 (m-80) REVERT: Q 190 HIS cc_start: 0.8880 (m90) cc_final: 0.8566 (m90) REVERT: Q 211 ASP cc_start: 0.6605 (t70) cc_final: 0.4979 (t0) REVERT: Q 216 ILE cc_start: 0.7978 (mm) cc_final: 0.7530 (mm) REVERT: Q 217 LEU cc_start: 0.8447 (mp) cc_final: 0.8097 (mp) REVERT: Q 227 VAL cc_start: 0.8915 (t) cc_final: 0.8537 (m) REVERT: Q 244 TRP cc_start: 0.8186 (m-90) cc_final: 0.7880 (m-90) REVERT: Q 245 ASN cc_start: 0.9023 (t0) cc_final: 0.8510 (t0) REVERT: Q 250 THR cc_start: 0.7964 (m) cc_final: 0.7543 (p) REVERT: P 106 MET cc_start: 0.7189 (ttp) cc_final: 0.6985 (ttp) REVERT: P 114 PHE cc_start: 0.8530 (m-10) cc_final: 0.8251 (m-10) REVERT: P 132 ARG cc_start: 0.8469 (mtm110) cc_final: 0.8201 (mtm-85) REVERT: P 142 ARG cc_start: 0.8169 (ptm-80) cc_final: 0.7960 (ptm-80) REVERT: P 143 ILE cc_start: 0.8578 (mm) cc_final: 0.8209 (mp) REVERT: P 169 CYS cc_start: 0.7169 (p) cc_final: 0.6757 (p) REVERT: P 170 MET cc_start: 0.8682 (mpp) cc_final: 0.8366 (mpp) REVERT: P 189 HIS cc_start: 0.8161 (t-170) cc_final: 0.7827 (t-170) REVERT: P 217 LEU cc_start: 0.8419 (mp) cc_final: 0.8045 (mp) REVERT: P 241 VAL cc_start: 0.8282 (p) cc_final: 0.7683 (t) REVERT: P 253 ASP cc_start: 0.8208 (t70) cc_final: 0.7675 (p0) REVERT: c 16 ILE cc_start: 0.8672 (mp) cc_final: 0.8107 (mp) REVERT: c 26 ARG cc_start: 0.8182 (mmm-85) cc_final: 0.7640 (mmm-85) REVERT: c 28 ASP cc_start: 0.8471 (m-30) cc_final: 0.8007 (m-30) REVERT: c 35 GLU cc_start: 0.7984 (mt-10) cc_final: 0.7528 (mt-10) REVERT: c 39 ASP cc_start: 0.8244 (m-30) cc_final: 0.7984 (m-30) REVERT: c 68 MET cc_start: 0.7505 (mmm) cc_final: 0.6632 (mmm) REVERT: c 69 ASN cc_start: 0.8651 (t0) cc_final: 0.8316 (p0) REVERT: c 84 ARG cc_start: 0.8472 (ttm-80) cc_final: 0.7637 (mtp-110) REVERT: c 86 SER cc_start: 0.8914 (m) cc_final: 0.8596 (p) REVERT: c 102 GLN cc_start: 0.8800 (tt0) cc_final: 0.7997 (mm-40) REVERT: c 107 ASP cc_start: 0.8268 (p0) cc_final: 0.7929 (m-30) REVERT: c 111 VAL cc_start: 0.8486 (t) cc_final: 0.8072 (m) REVERT: c 120 HIS cc_start: 0.8310 (m-70) cc_final: 0.8009 (m-70) REVERT: c 133 VAL cc_start: 0.8973 (t) cc_final: 0.8730 (m) REVERT: c 137 LYS cc_start: 0.8863 (mttt) cc_final: 0.7884 (mmtp) REVERT: c 139 ARG cc_start: 0.7797 (mmt-90) cc_final: 0.7297 (mmt-90) REVERT: c 163 TYR cc_start: 0.7973 (m-80) cc_final: 0.7350 (m-80) REVERT: c 168 GLN cc_start: 0.7750 (mm-40) cc_final: 0.7123 (mm-40) REVERT: c 171 LEU cc_start: 0.8674 (mt) cc_final: 0.7595 (mm) REVERT: c 233 TRP cc_start: 0.8111 (m-90) cc_final: 0.7793 (m-90) REVERT: c 235 TYR cc_start: 0.9046 (t80) cc_final: 0.8774 (t80) REVERT: c 264 ILE cc_start: 0.9166 (mm) cc_final: 0.8786 (tp) REVERT: c 274 GLU cc_start: 0.8612 (tt0) cc_final: 0.8389 (tt0) REVERT: c 276 LYS cc_start: 0.8691 (tttp) cc_final: 0.8337 (tttp) REVERT: c 279 THR cc_start: 0.8453 (p) cc_final: 0.7898 (t) REVERT: c 297 LEU cc_start: 0.9136 (mm) cc_final: 0.8791 (mm) REVERT: c 302 ASN cc_start: 0.8859 (t0) cc_final: 0.8614 (t0) REVERT: c 306 GLN cc_start: 0.8571 (tt0) cc_final: 0.8201 (tt0) REVERT: c 310 ARG cc_start: 0.8477 (ptm160) cc_final: 0.8193 (ptm160) REVERT: c 316 PHE cc_start: 0.8588 (m-80) cc_final: 0.8035 (m-80) REVERT: c 325 TYR cc_start: 0.8570 (p90) cc_final: 0.7666 (p90) REVERT: c 333 LYS cc_start: 0.8058 (ttmt) cc_final: 0.7558 (ttpp) REVERT: c 393 CYS cc_start: 0.8872 (m) cc_final: 0.8344 (t) REVERT: d 21 ASN cc_start: 0.8153 (t0) cc_final: 0.7666 (t0) REVERT: d 48 GLN cc_start: 0.7682 (tt0) cc_final: 0.6899 (tt0) REVERT: d 74 LYS cc_start: 0.8934 (ptpp) cc_final: 0.8686 (pttm) REVERT: d 84 ARG cc_start: 0.7073 (mmp80) cc_final: 0.6632 (mmp80) REVERT: d 107 ASP cc_start: 0.8496 (m-30) cc_final: 0.8288 (m-30) REVERT: d 113 PHE cc_start: 0.8856 (p90) cc_final: 0.8304 (p90) REVERT: d 120 HIS cc_start: 0.8271 (m-70) cc_final: 0.7984 (m170) REVERT: d 136 GLU cc_start: 0.7772 (tt0) cc_final: 0.7203 (tm-30) REVERT: d 139 ARG cc_start: 0.7588 (mpp-170) cc_final: 0.7188 (mtm-85) REVERT: d 143 GLU cc_start: 0.8427 (tp30) cc_final: 0.8168 (tp30) REVERT: d 148 LEU cc_start: 0.8906 (mm) cc_final: 0.8696 (tt) REVERT: d 151 ASN cc_start: 0.7904 (p0) cc_final: 0.7585 (p0) REVERT: d 152 ARG cc_start: 0.8096 (mtm110) cc_final: 0.7796 (ttp-110) REVERT: d 156 LYS cc_start: 0.7880 (pptt) cc_final: 0.7423 (pptt) REVERT: d 167 HIS cc_start: 0.8749 (p90) cc_final: 0.8425 (p90) REVERT: d 196 LYS cc_start: 0.7456 (ptmm) cc_final: 0.7155 (ttpp) REVERT: d 197 TYR cc_start: 0.7276 (t80) cc_final: 0.6997 (t80) REVERT: d 198 TYR cc_start: 0.7482 (t80) cc_final: 0.6565 (t80) REVERT: d 251 LYS cc_start: 0.8986 (mppt) cc_final: 0.8454 (mppt) REVERT: d 252 LEU cc_start: 0.9273 (pp) cc_final: 0.8878 (mm) REVERT: d 270 GLU cc_start: 0.8659 (tp30) cc_final: 0.8331 (tp30) REVERT: d 272 LEU cc_start: 0.8759 (tp) cc_final: 0.8423 (tt) REVERT: d 278 ARG cc_start: 0.8626 (mmm160) cc_final: 0.8299 (mmm160) REVERT: d 281 ILE cc_start: 0.9159 (mt) cc_final: 0.8672 (mt) REVERT: d 291 LEU cc_start: 0.7834 (pp) cc_final: 0.7432 (pp) REVERT: d 295 ARG cc_start: 0.7427 (ttp-170) cc_final: 0.7183 (ptm-80) REVERT: d 296 SER cc_start: 0.8849 (m) cc_final: 0.8493 (p) REVERT: d 302 ASN cc_start: 0.9077 (t0) cc_final: 0.8836 (t0) REVERT: d 304 THR cc_start: 0.8169 (p) cc_final: 0.7735 (t) REVERT: d 306 GLN cc_start: 0.7253 (mp10) cc_final: 0.6561 (mp-120) REVERT: d 327 TRP cc_start: 0.8761 (t-100) cc_final: 0.8434 (t-100) REVERT: d 376 MET cc_start: 0.8231 (mtm) cc_final: 0.7918 (mtm) REVERT: d 384 TRP cc_start: 0.8135 (t60) cc_final: 0.7865 (t60) REVERT: d 391 ASN cc_start: 0.7410 (p0) cc_final: 0.7131 (p0) REVERT: d 397 TYR cc_start: 0.7839 (m-80) cc_final: 0.7479 (m-80) REVERT: d 398 LYS cc_start: 0.8923 (mttt) cc_final: 0.8630 (mttt) REVERT: b 26 ARG cc_start: 0.7522 (tpp-160) cc_final: 0.7133 (mmt90) REVERT: b 35 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7165 (mt-10) REVERT: b 53 PHE cc_start: 0.6952 (p90) cc_final: 0.6302 (p90) REVERT: b 65 MET cc_start: 0.8440 (ttm) cc_final: 0.8126 (ttm) REVERT: b 67 PHE cc_start: 0.6521 (p90) cc_final: 0.6245 (p90) REVERT: b 68 MET cc_start: 0.6856 (tpp) cc_final: 0.6030 (tpp) REVERT: b 99 ILE cc_start: 0.8174 (mt) cc_final: 0.7880 (mm) REVERT: b 102 GLN cc_start: 0.8952 (tt0) cc_final: 0.8423 (tp40) REVERT: b 108 THR cc_start: 0.8424 (m) cc_final: 0.8221 (p) REVERT: b 129 GLU cc_start: 0.7585 (mt-10) cc_final: 0.7380 (mt-10) REVERT: b 136 GLU cc_start: 0.7703 (mt-10) cc_final: 0.7419 (mt-10) REVERT: b 137 LYS cc_start: 0.8616 (ttmm) cc_final: 0.8351 (ttmm) REVERT: b 138 TYR cc_start: 0.6074 (t80) cc_final: 0.5457 (t80) REVERT: b 143 GLU cc_start: 0.8084 (pt0) cc_final: 0.7763 (pt0) REVERT: b 152 ARG cc_start: 0.8089 (ttp80) cc_final: 0.7770 (ttp80) REVERT: b 163 TYR cc_start: 0.8173 (m-80) cc_final: 0.7854 (m-80) REVERT: b 166 MET cc_start: 0.6864 (ppp) cc_final: 0.6196 (ppp) REVERT: b 168 GLN cc_start: 0.8556 (mt0) cc_final: 0.8150 (mm-40) REVERT: b 198 TYR cc_start: 0.8071 (t80) cc_final: 0.7661 (t80) REVERT: b 226 TYR cc_start: 0.7614 (m-80) cc_final: 0.7267 (m-80) REVERT: b 237 SER cc_start: 0.9111 (t) cc_final: 0.8257 (p) REVERT: b 251 LYS cc_start: 0.7834 (pttm) cc_final: 0.7489 (pttm) REVERT: b 274 GLU cc_start: 0.8538 (tt0) cc_final: 0.8286 (tt0) REVERT: b 276 LYS cc_start: 0.8806 (ptmt) cc_final: 0.8516 (ptmt) REVERT: b 278 ARG cc_start: 0.8666 (mtp85) cc_final: 0.8314 (mtp85) REVERT: b 287 ASP cc_start: 0.8823 (p0) cc_final: 0.8542 (p0) REVERT: b 297 LEU cc_start: 0.8628 (mp) cc_final: 0.8177 (mp) REVERT: b 302 ASN cc_start: 0.8714 (m-40) cc_final: 0.8426 (m-40) REVERT: b 321 GLU cc_start: 0.7900 (tp30) cc_final: 0.7326 (tp30) REVERT: b 323 LEU cc_start: 0.8245 (tp) cc_final: 0.7834 (tp) REVERT: b 376 MET cc_start: 0.7775 (ppp) cc_final: 0.7544 (ppp) REVERT: b 377 VAL cc_start: 0.8017 (p) cc_final: 0.7723 (p) REVERT: b 402 ASN cc_start: 0.8574 (p0) cc_final: 0.8081 (m110) REVERT: a 53 PHE cc_start: 0.8413 (m-80) cc_final: 0.8137 (m-80) REVERT: a 100 LEU cc_start: 0.7339 (tp) cc_final: 0.6698 (mt) REVERT: a 168 GLN cc_start: 0.8264 (pm20) cc_final: 0.7950 (pm20) REVERT: a 256 PHE cc_start: 0.7533 (m-80) cc_final: 0.6800 (m-10) REVERT: a 272 LEU cc_start: 0.8827 (tp) cc_final: 0.8536 (tp) REVERT: a 275 HIS cc_start: 0.7848 (OUTLIER) cc_final: 0.7640 (m-70) REVERT: a 276 LYS cc_start: 0.8380 (ttmt) cc_final: 0.8153 (ttmt) REVERT: a 300 ASP cc_start: 0.7784 (t70) cc_final: 0.7577 (t0) REVERT: a 306 GLN cc_start: 0.7843 (mp10) cc_final: 0.7607 (mp10) REVERT: a 318 VAL cc_start: 0.9083 (t) cc_final: 0.8682 (m) REVERT: a 323 LEU cc_start: 0.7775 (mt) cc_final: 0.7002 (mt) REVERT: a 376 MET cc_start: 0.8427 (mmm) cc_final: 0.7638 (mmm) REVERT: a 398 LYS cc_start: 0.8439 (pptt) cc_final: 0.8221 (pptt) outliers start: 5 outliers final: 1 residues processed: 1478 average time/residue: 0.2106 time to fit residues: 484.3811 Evaluate side-chains 1298 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1296 time to evaluate : 1.244 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 55 optimal weight: 0.7980 chunk 365 optimal weight: 6.9990 chunk 165 optimal weight: 0.4980 chunk 294 optimal weight: 20.0000 chunk 200 optimal weight: 5.9990 chunk 8 optimal weight: 2.9990 chunk 376 optimal weight: 5.9990 chunk 338 optimal weight: 20.0000 chunk 88 optimal weight: 3.9990 chunk 149 optimal weight: 8.9990 chunk 258 optimal weight: 10.0000 overall best weight: 2.8586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 77 GLN C 102 GLN ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 226 GLN D 236 GLN ** D 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 187 ASN ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 73 HIS ** A 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 121 GLN ** R 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 190 HIS S 176 GLN ** Q 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 138 HIS c 73 GLN c 140 HIS c 213 HIS ** c 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 120 HIS ** d 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 315 ASN ** d 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3758 r_free = 0.3758 target = 0.118403 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3378 r_free = 0.3378 target = 0.095072 restraints weight = 87358.847| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3431 r_free = 0.3431 target = 0.098582 restraints weight = 49837.055| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.101033 restraints weight = 33125.131| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.102739 restraints weight = 24204.042| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.103985 restraints weight = 19057.837| |-----------------------------------------------------------------------------| r_work (final): 0.3465 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7585 moved from start: 0.7307 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.121 32595 Z= 0.187 Angle : 0.801 18.457 44488 Z= 0.403 Chirality : 0.050 0.397 4987 Planarity : 0.006 0.104 5694 Dihedral : 7.280 65.950 4739 Min Nonbonded Distance : 2.372 Molprobity Statistics. All-atom Clashscore : 17.32 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.71 % Favored : 91.12 % Rotamer: Outliers : 0.09 % Allowed : 2.51 % Favored : 97.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % 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: -2.17 (0.13), residues: 4043 helix: -0.18 (0.27), residues: 377 sheet: -1.33 (0.16), residues: 1007 loop : -1.75 (0.12), residues: 2659 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG A 143 TYR 0.026 0.002 TYR c 138 PHE 0.028 0.002 PHE D 258 TRP 0.041 0.002 TRP c 336 HIS 0.018 0.001 HIS a 285 Details of bonding type rmsd/Z covalent geometry : bond 0.00405 / 0.18 (32527) covalent geometry : angle 0.77100 / 0.40 (44340) SS BOND : bond 0.00353 / 0.23 ( 56) SS BOND : angle 1.87938 / 1.27 ( 112) hydrogen bonds : bond 0.04092 / 2.73 ( 866) hydrogen bonds : angle 6.46243 / 4.50 ( 2061) link_BETA1-4 : bond 0.03397 / 1.64 ( 8) link_BETA1-4 : angle 7.73065 / 4.65 ( 24) link_NAG-ASN : bond 0.00755 / 0.38 ( 4) link_NAG-ASN : angle 5.17908 / 3.29 ( 12) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1467 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1464 time to evaluate : 1.247 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 7 MET cc_start: 0.8805 (tmm) cc_final: 0.8522 (tmm) REVERT: C 10 LYS cc_start: 0.8424 (mmpt) cc_final: 0.8154 (mmpt) REVERT: C 15 TYR cc_start: 0.8669 (t80) cc_final: 0.8408 (t80) REVERT: C 16 LYS cc_start: 0.7986 (mttm) cc_final: 0.7529 (tptm) REVERT: C 24 TYR cc_start: 0.8408 (m-80) cc_final: 0.7684 (m-80) REVERT: C 30 GLN cc_start: 0.8100 (tp-100) cc_final: 0.7282 (mm-40) REVERT: C 34 VAL cc_start: 0.9318 (t) cc_final: 0.9013 (t) REVERT: C 45 GLU cc_start: 0.8959 (mm-30) cc_final: 0.8242 (mm-30) REVERT: C 52 LYS cc_start: 0.9178 (ttpp) cc_final: 0.8868 (ttpp) REVERT: C 85 TYR cc_start: 0.8359 (t80) cc_final: 0.7890 (t80) REVERT: C 87 PHE cc_start: 0.8992 (m-80) cc_final: 0.8182 (m-80) REVERT: C 109 GLU cc_start: 0.8374 (tp30) cc_final: 0.8075 (tp30) REVERT: C 113 GLU cc_start: 0.8047 (tm-30) cc_final: 0.7729 (tm-30) REVERT: C 117 ASP cc_start: 0.8470 (t0) cc_final: 0.7904 (t0) REVERT: C 123 LYS cc_start: 0.8844 (tptp) cc_final: 0.8329 (tptp) REVERT: C 125 HIS cc_start: 0.7087 (t70) cc_final: 0.6806 (t70) REVERT: C 132 MET cc_start: 0.8595 (tpt) cc_final: 0.8388 (tpp) REVERT: C 171 TRP cc_start: 0.8485 (t-100) cc_final: 0.8196 (t-100) REVERT: C 176 ASN cc_start: 0.8564 (m110) cc_final: 0.8352 (m-40) REVERT: C 177 LYS cc_start: 0.8227 (mtpt) cc_final: 0.7827 (mtpp) REVERT: C 178 VAL cc_start: 0.8722 (t) cc_final: 0.8439 (p) REVERT: C 188 TYR cc_start: 0.7980 (t80) cc_final: 0.7287 (t80) REVERT: C 191 PRO cc_start: 0.9098 (Cg_exo) cc_final: 0.8671 (Cg_endo) REVERT: C 200 SER cc_start: 0.8752 (m) cc_final: 0.8521 (p) REVERT: C 201 PHE cc_start: 0.8953 (t80) cc_final: 0.8715 (t80) REVERT: C 244 TRP cc_start: 0.7821 (m-10) cc_final: 0.7510 (m-10) REVERT: C 282 ASP cc_start: 0.8146 (p0) cc_final: 0.7712 (p0) REVERT: C 291 ILE cc_start: 0.9384 (tt) cc_final: 0.9182 (tp) REVERT: C 299 ASP cc_start: 0.8145 (m-30) cc_final: 0.7930 (m-30) REVERT: C 303 LYS cc_start: 0.8529 (ttmm) cc_final: 0.8224 (ttmm) REVERT: C 305 THR cc_start: 0.8196 (m) cc_final: 0.7909 (p) REVERT: C 306 GLU cc_start: 0.7680 (pm20) cc_final: 0.7197 (pm20) REVERT: C 322 LYS cc_start: 0.8760 (mmpt) cc_final: 0.8556 (mmmt) REVERT: C 325 LYS cc_start: 0.8388 (ttpp) cc_final: 0.8019 (ttpp) REVERT: C 342 GLU cc_start: 0.8851 (mt-10) cc_final: 0.8291 (mp0) REVERT: C 343 ASN cc_start: 0.8931 (t0) cc_final: 0.7799 (t0) REVERT: C 356 HIS cc_start: 0.8725 (m-70) cc_final: 0.8414 (m-70) REVERT: C 373 SER cc_start: 0.8654 (m) cc_final: 0.8258 (p) REVERT: C 378 LYS cc_start: 0.8602 (tttt) cc_final: 0.8136 (tttt) REVERT: C 412 LYS cc_start: 0.9094 (mmpt) cc_final: 0.8827 (mmpt) REVERT: C 422 ILE cc_start: 0.9001 (mt) cc_final: 0.8776 (mm) REVERT: C 426 LEU cc_start: 0.8960 (tp) cc_final: 0.8704 (tp) REVERT: D 10 LYS cc_start: 0.9082 (mppt) cc_final: 0.8818 (mppt) REVERT: D 16 LYS cc_start: 0.8862 (mttp) cc_final: 0.8645 (mtmm) REVERT: D 18 LEU cc_start: 0.8796 (mm) cc_final: 0.8458 (mt) REVERT: D 52 LYS cc_start: 0.7354 (tptp) cc_final: 0.6707 (ttpp) REVERT: D 54 LYS cc_start: 0.8868 (ttmt) cc_final: 0.8011 (ttmt) REVERT: D 81 PHE cc_start: 0.8001 (m-10) cc_final: 0.7631 (m-80) REVERT: D 95 PHE cc_start: 0.7402 (t80) cc_final: 0.6920 (t80) REVERT: D 99 GLU cc_start: 0.8789 (mp0) cc_final: 0.8464 (mp0) REVERT: D 100 ASN cc_start: 0.7563 (p0) cc_final: 0.7239 (p0) REVERT: D 109 GLU cc_start: 0.6220 (mp0) cc_final: 0.5366 (mp0) REVERT: D 112 GLU cc_start: 0.8852 (mm-30) cc_final: 0.8466 (mm-30) REVERT: D 120 LYS cc_start: 0.8170 (mppt) cc_final: 0.7648 (mptt) REVERT: D 150 ASN cc_start: 0.8335 (m110) cc_final: 0.8127 (m110) REVERT: D 161 LYS cc_start: 0.8459 (tttt) cc_final: 0.7941 (tttt) REVERT: D 171 TRP cc_start: 0.8960 (t60) cc_final: 0.8713 (t60) REVERT: D 175 ASP cc_start: 0.8263 (t0) cc_final: 0.7766 (t0) REVERT: D 176 ASN cc_start: 0.8807 (p0) cc_final: 0.8578 (p0) REVERT: D 183 HIS cc_start: 0.8353 (t70) cc_final: 0.7971 (t70) REVERT: D 187 ASN cc_start: 0.8649 (m-40) cc_final: 0.8297 (m-40) REVERT: D 193 TYR cc_start: 0.8468 (t80) cc_final: 0.8043 (t80) REVERT: D 197 LYS cc_start: 0.8455 (ttmm) cc_final: 0.7970 (ttmm) REVERT: D 214 LEU cc_start: 0.9252 (pp) cc_final: 0.8947 (tt) REVERT: D 217 ASN cc_start: 0.8191 (t0) cc_final: 0.7626 (t0) REVERT: D 221 LYS cc_start: 0.8379 (tmmt) cc_final: 0.8050 (tmmt) REVERT: D 224 ARG cc_start: 0.9103 (ptm-80) cc_final: 0.8307 (ttm-80) REVERT: D 243 ARG cc_start: 0.9144 (ttp-170) cc_final: 0.8938 (ttm170) REVERT: D 270 GLU cc_start: 0.7982 (tt0) cc_final: 0.7659 (mp0) REVERT: D 280 SER cc_start: 0.8480 (m) cc_final: 0.8117 (p) REVERT: D 293 GLU cc_start: 0.8621 (mp0) cc_final: 0.8290 (mp0) REVERT: D 301 GLU cc_start: 0.8686 (pp20) cc_final: 0.8309 (pp20) REVERT: D 309 TYR cc_start: 0.7092 (t80) cc_final: 0.6645 (t80) REVERT: D 363 HIS cc_start: 0.8369 (m-70) cc_final: 0.7704 (m90) REVERT: D 394 GLN cc_start: 0.6596 (pp30) cc_final: 0.6120 (pp30) REVERT: B 3 HIS cc_start: 0.8888 (t70) cc_final: 0.8586 (t-90) REVERT: B 52 LYS cc_start: 0.8397 (tttm) cc_final: 0.7874 (ptpt) REVERT: B 73 HIS cc_start: 0.7727 (m90) cc_final: 0.7350 (m90) REVERT: B 79 GLN cc_start: 0.8704 (tp40) cc_final: 0.8320 (tp-100) REVERT: B 81 PHE cc_start: 0.8669 (m-80) cc_final: 0.8432 (m-80) REVERT: B 88 MET cc_start: 0.8361 (tmm) cc_final: 0.7460 (tmm) REVERT: B 107 TYR cc_start: 0.7955 (p90) cc_final: 0.6942 (p90) REVERT: B 109 GLU cc_start: 0.7556 (mm-30) cc_final: 0.6545 (mm-30) REVERT: B 113 GLU cc_start: 0.9020 (pt0) cc_final: 0.8732 (mp0) REVERT: B 123 LYS cc_start: 0.8468 (mtpp) cc_final: 0.7985 (mtpp) REVERT: B 148 TYR cc_start: 0.8810 (m-80) cc_final: 0.8285 (m-80) REVERT: B 188 TYR cc_start: 0.8064 (t80) cc_final: 0.7178 (t80) REVERT: B 215 TYR cc_start: 0.8649 (t80) cc_final: 0.8134 (t80) REVERT: B 217 ASN cc_start: 0.8418 (t0) cc_final: 0.7416 (t0) REVERT: B 221 LYS cc_start: 0.7904 (mmtt) cc_final: 0.7693 (mmtt) REVERT: B 223 GLN cc_start: 0.8001 (mp10) cc_final: 0.7717 (mp10) REVERT: B 231 HIS cc_start: 0.8624 (p-80) cc_final: 0.8395 (p-80) REVERT: B 234 PHE cc_start: 0.8833 (p90) cc_final: 0.8458 (p90) REVERT: B 312 ASP cc_start: 0.8223 (t0) cc_final: 0.7819 (m-30) REVERT: B 340 ILE cc_start: 0.8893 (mt) cc_final: 0.8458 (mm) REVERT: B 341 LYS cc_start: 0.9171 (tttm) cc_final: 0.8730 (ttpp) REVERT: B 349 GLU cc_start: 0.8506 (pm20) cc_final: 0.8153 (pm20) REVERT: B 362 ILE cc_start: 0.8496 (pt) cc_final: 0.7881 (pt) REVERT: B 363 HIS cc_start: 0.7766 (m-70) cc_final: 0.7307 (m-70) REVERT: B 382 LYS cc_start: 0.8606 (pttm) cc_final: 0.8187 (pttm) REVERT: B 390 ASP cc_start: 0.7398 (t0) cc_final: 0.6693 (p0) REVERT: B 410 TRP cc_start: 0.7533 (t-100) cc_final: 0.7301 (t-100) REVERT: B 412 LYS cc_start: 0.8577 (mtpp) cc_final: 0.8112 (mtpp) REVERT: A 1 TYR cc_start: 0.7135 (t80) cc_final: 0.6818 (t80) REVERT: A 2 GLU cc_start: 0.8447 (tm-30) cc_final: 0.8151 (tp30) REVERT: A 18 LEU cc_start: 0.8808 (pp) cc_final: 0.7999 (mt) REVERT: A 50 LYS cc_start: 0.8137 (ptmm) cc_final: 0.7762 (ptmm) REVERT: A 52 LYS cc_start: 0.9058 (ptmm) cc_final: 0.8815 (ptmm) REVERT: A 71 LYS cc_start: 0.8304 (tptp) cc_final: 0.8100 (tptp) REVERT: A 75 ASP cc_start: 0.8705 (m-30) cc_final: 0.8486 (m-30) REVERT: A 88 MET cc_start: 0.8185 (ptm) cc_final: 0.7750 (ptm) REVERT: A 109 GLU cc_start: 0.8332 (tt0) cc_final: 0.7591 (tm-30) REVERT: A 110 ARG cc_start: 0.7955 (mtm-85) cc_final: 0.7119 (mtm180) REVERT: A 122 TYR cc_start: 0.8327 (m-80) cc_final: 0.8111 (m-80) REVERT: A 132 MET cc_start: 0.8301 (mmm) cc_final: 0.8039 (mmm) REVERT: A 133 VAL cc_start: 0.8855 (m) cc_final: 0.8654 (p) REVERT: A 184 GLU cc_start: 0.8482 (mp0) cc_final: 0.8239 (mm-30) REVERT: A 186 TYR cc_start: 0.7864 (m-80) cc_final: 0.7272 (m-80) REVERT: A 188 TYR cc_start: 0.8220 (t80) cc_final: 0.7702 (t80) REVERT: A 192 GLU cc_start: 0.8662 (tp30) cc_final: 0.7711 (tt0) REVERT: A 193 TYR cc_start: 0.8639 (t80) cc_final: 0.7595 (t80) REVERT: A 217 ASN cc_start: 0.8655 (m-40) cc_final: 0.8441 (m-40) REVERT: A 219 ASN cc_start: 0.8811 (t0) cc_final: 0.8173 (t0) REVERT: A 229 ILE cc_start: 0.9033 (tt) cc_final: 0.8764 (mm) REVERT: A 241 PHE cc_start: 0.8697 (t80) cc_final: 0.8480 (t80) REVERT: A 242 GLU cc_start: 0.8661 (mt-10) cc_final: 0.8250 (mt-10) REVERT: A 245 LYS cc_start: 0.8640 (mmmm) cc_final: 0.8293 (mmmm) REVERT: A 282 ASP cc_start: 0.8551 (t0) cc_final: 0.7734 (m-30) REVERT: A 303 LYS cc_start: 0.8647 (tmmt) cc_final: 0.8005 (tmmt) REVERT: A 306 GLU cc_start: 0.7758 (mt-10) cc_final: 0.7391 (mt-10) REVERT: A 343 ASN cc_start: 0.8577 (m110) cc_final: 0.8365 (m110) REVERT: A 378 LYS cc_start: 0.8931 (mtpp) cc_final: 0.8694 (mtpp) REVERT: A 382 LYS cc_start: 0.8642 (mmtp) cc_final: 0.8203 (mmtp) REVERT: A 385 LYS cc_start: 0.7792 (ptpt) cc_final: 0.7392 (ptpt) REVERT: A 390 ASP cc_start: 0.8763 (p0) cc_final: 0.8557 (p0) REVERT: A 394 GLN cc_start: 0.8474 (pp30) cc_final: 0.7992 (pp30) REVERT: R 114 PHE cc_start: 0.8786 (m-80) cc_final: 0.8234 (m-80) REVERT: R 116 ILE cc_start: 0.8828 (mt) cc_final: 0.8428 (mp) REVERT: R 138 HIS cc_start: 0.7891 (t-90) cc_final: 0.7501 (t-90) REVERT: R 160 ASP cc_start: 0.8330 (t0) cc_final: 0.7835 (t0) REVERT: R 171 LYS cc_start: 0.9307 (ttpt) cc_final: 0.9081 (ttpt) REVERT: R 180 ASP cc_start: 0.8908 (p0) cc_final: 0.8522 (t0) REVERT: R 181 LYS cc_start: 0.9180 (ptmt) cc_final: 0.8905 (ptmt) REVERT: R 228 LEU cc_start: 0.7647 (tt) cc_final: 0.7229 (tt) REVERT: R 245 ASN cc_start: 0.9272 (t0) cc_final: 0.8663 (t0) REVERT: R 247 LYS cc_start: 0.9379 (mttt) cc_final: 0.8527 (mttt) REVERT: S 117 MET cc_start: 0.9015 (mmp) cc_final: 0.8787 (mmp) REVERT: S 132 ARG cc_start: 0.8319 (mpt-90) cc_final: 0.7897 (mpt-90) REVERT: S 135 LYS cc_start: 0.9237 (ttpp) cc_final: 0.8886 (ttpp) REVERT: S 138 HIS cc_start: 0.8351 (t70) cc_final: 0.7847 (t70) REVERT: S 148 LEU cc_start: 0.8426 (tp) cc_final: 0.8196 (tp) REVERT: S 214 ARG cc_start: 0.7833 (mmt90) cc_final: 0.7567 (mmt90) REVERT: S 216 ILE cc_start: 0.8132 (mm) cc_final: 0.7787 (mm) REVERT: S 228 LEU cc_start: 0.7698 (tt) cc_final: 0.7216 (tt) REVERT: S 247 LYS cc_start: 0.9208 (mttt) cc_final: 0.8961 (mttt) REVERT: S 252 LYS cc_start: 0.8965 (ptmt) cc_final: 0.8474 (mtpt) REVERT: Q 116 ILE cc_start: 0.8956 (mt) cc_final: 0.8350 (tp) REVERT: Q 132 ARG cc_start: 0.8140 (mtm-85) cc_final: 0.7841 (mtm-85) REVERT: Q 135 LYS cc_start: 0.8982 (tttt) cc_final: 0.8598 (tttt) REVERT: Q 143 ILE cc_start: 0.7781 (mm) cc_final: 0.6949 (tp) REVERT: Q 162 GLU cc_start: 0.8712 (tt0) cc_final: 0.8397 (tt0) REVERT: Q 175 LEU cc_start: 0.9133 (mt) cc_final: 0.8923 (mt) REVERT: Q 185 PHE cc_start: 0.8831 (m-80) cc_final: 0.8594 (m-80) REVERT: Q 186 TYR cc_start: 0.8142 (m-80) cc_final: 0.7302 (m-80) REVERT: Q 190 HIS cc_start: 0.8867 (m90) cc_final: 0.8576 (m90) REVERT: Q 211 ASP cc_start: 0.6840 (t70) cc_final: 0.5140 (t70) REVERT: Q 216 ILE cc_start: 0.8086 (mm) cc_final: 0.7667 (mm) REVERT: Q 217 LEU cc_start: 0.8449 (mp) cc_final: 0.8099 (mp) REVERT: Q 227 VAL cc_start: 0.8920 (t) cc_final: 0.8531 (m) REVERT: Q 245 ASN cc_start: 0.9016 (t0) cc_final: 0.8481 (t0) REVERT: Q 250 THR cc_start: 0.7936 (m) cc_final: 0.7431 (p) REVERT: P 106 MET cc_start: 0.7105 (ttp) cc_final: 0.6851 (ttp) REVERT: P 114 PHE cc_start: 0.8549 (m-10) cc_final: 0.8226 (m-10) REVERT: P 117 MET cc_start: 0.7643 (mmm) cc_final: 0.5768 (mpp) REVERT: P 118 LEU cc_start: 0.8300 (pp) cc_final: 0.7850 (pt) REVERT: P 169 CYS cc_start: 0.7126 (p) cc_final: 0.6630 (p) REVERT: P 170 MET cc_start: 0.8692 (mpp) cc_final: 0.8374 (mpp) REVERT: P 204 ARG cc_start: 0.8779 (ttm110) cc_final: 0.8354 (ttm-80) REVERT: c 16 ILE cc_start: 0.8734 (mp) cc_final: 0.8152 (mp) REVERT: c 28 ASP cc_start: 0.8520 (m-30) cc_final: 0.8034 (m-30) REVERT: c 33 ILE cc_start: 0.8777 (pt) cc_final: 0.8562 (pt) REVERT: c 39 ASP cc_start: 0.8279 (m-30) cc_final: 0.8044 (m-30) REVERT: c 69 ASN cc_start: 0.8636 (t0) cc_final: 0.8329 (p0) REVERT: c 86 SER cc_start: 0.9014 (m) cc_final: 0.8651 (p) REVERT: c 107 ASP cc_start: 0.8307 (p0) cc_final: 0.7914 (m-30) REVERT: c 111 VAL cc_start: 0.8487 (t) cc_final: 0.8058 (m) REVERT: c 120 HIS cc_start: 0.8386 (m-70) cc_final: 0.8112 (m-70) REVERT: c 133 VAL cc_start: 0.9009 (t) cc_final: 0.8792 (m) REVERT: c 137 LYS cc_start: 0.8902 (mttt) cc_final: 0.8119 (mmtp) REVERT: c 139 ARG cc_start: 0.7798 (mmt-90) cc_final: 0.7284 (mmt-90) REVERT: c 163 TYR cc_start: 0.8027 (m-80) cc_final: 0.7409 (m-80) REVERT: c 168 GLN cc_start: 0.7692 (mm-40) cc_final: 0.7346 (mm-40) REVERT: c 171 LEU cc_start: 0.8667 (mt) cc_final: 0.7574 (mm) REVERT: c 233 TRP cc_start: 0.8226 (m-90) cc_final: 0.7892 (m-90) REVERT: c 264 ILE cc_start: 0.9076 (mm) cc_final: 0.8795 (tp) REVERT: c 274 GLU cc_start: 0.8687 (tt0) cc_final: 0.8415 (tt0) REVERT: c 276 LYS cc_start: 0.8701 (tttp) cc_final: 0.8312 (tttp) REVERT: c 279 THR cc_start: 0.8431 (p) cc_final: 0.7888 (t) REVERT: c 281 ILE cc_start: 0.9177 (mm) cc_final: 0.8916 (mm) REVERT: c 297 LEU cc_start: 0.9134 (mm) cc_final: 0.8571 (mt) REVERT: c 302 ASN cc_start: 0.8882 (t0) cc_final: 0.8625 (t0) REVERT: c 306 GLN cc_start: 0.8592 (tt0) cc_final: 0.8177 (tt0) REVERT: c 309 GLU cc_start: 0.7629 (tm-30) cc_final: 0.7187 (tm-30) REVERT: c 310 ARG cc_start: 0.8519 (ptm160) cc_final: 0.8199 (ptm160) REVERT: c 316 PHE cc_start: 0.8508 (m-80) cc_final: 0.8283 (m-80) REVERT: c 325 TYR cc_start: 0.8335 (p90) cc_final: 0.7875 (p90) REVERT: c 339 GLU cc_start: 0.7302 (pt0) cc_final: 0.6477 (pt0) REVERT: d 15 TYR cc_start: 0.7315 (t80) cc_final: 0.6789 (t80) REVERT: d 48 GLN cc_start: 0.7729 (tt0) cc_final: 0.6988 (tt0) REVERT: d 78 ILE cc_start: 0.8090 (tt) cc_final: 0.7843 (tt) REVERT: d 84 ARG cc_start: 0.7084 (mmp80) cc_final: 0.6733 (mmp80) REVERT: d 107 ASP cc_start: 0.8509 (m-30) cc_final: 0.8202 (m-30) REVERT: d 113 PHE cc_start: 0.8758 (p90) cc_final: 0.7540 (p90) REVERT: d 119 ARG cc_start: 0.8433 (ptp-110) cc_final: 0.7925 (ptp-110) REVERT: d 120 HIS cc_start: 0.8367 (m90) cc_final: 0.8021 (m170) REVERT: d 151 ASN cc_start: 0.7958 (p0) cc_final: 0.7478 (p0) REVERT: d 152 ARG cc_start: 0.8121 (mtm110) cc_final: 0.7793 (ttp-110) REVERT: d 174 ASP cc_start: 0.7779 (t70) cc_final: 0.7318 (p0) REVERT: d 196 LYS cc_start: 0.7594 (ptmm) cc_final: 0.7381 (ttpp) REVERT: d 197 TYR cc_start: 0.7347 (t80) cc_final: 0.7044 (t80) REVERT: d 198 TYR cc_start: 0.7606 (t80) cc_final: 0.6727 (t80) REVERT: d 235 TYR cc_start: 0.8626 (t80) cc_final: 0.8132 (t80) REVERT: d 251 LYS cc_start: 0.8965 (mppt) cc_final: 0.8447 (mmtm) REVERT: d 270 GLU cc_start: 0.8654 (tp30) cc_final: 0.8328 (tp30) REVERT: d 278 ARG cc_start: 0.8618 (mmm160) cc_final: 0.8364 (mmm160) REVERT: d 291 LEU cc_start: 0.7956 (pp) cc_final: 0.7729 (pp) REVERT: d 295 ARG cc_start: 0.7358 (ttp-170) cc_final: 0.7000 (ptm-80) REVERT: d 296 SER cc_start: 0.8882 (m) cc_final: 0.8556 (p) REVERT: d 300 ASP cc_start: 0.8882 (t0) cc_final: 0.8531 (t0) REVERT: d 302 ASN cc_start: 0.9159 (t0) cc_final: 0.8864 (t0) REVERT: d 304 THR cc_start: 0.8192 (p) cc_final: 0.7750 (t) REVERT: d 306 GLN cc_start: 0.7312 (mp10) cc_final: 0.6873 (mp10) REVERT: d 309 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7494 (mm-30) REVERT: d 327 TRP cc_start: 0.8769 (t-100) cc_final: 0.8441 (t-100) REVERT: d 365 ILE cc_start: 0.9019 (mm) cc_final: 0.8800 (mm) REVERT: d 376 MET cc_start: 0.8314 (mtm) cc_final: 0.7949 (mtm) REVERT: d 384 TRP cc_start: 0.8004 (t60) cc_final: 0.7758 (t60) REVERT: d 391 ASN cc_start: 0.7381 (p0) cc_final: 0.6899 (p0) REVERT: d 397 TYR cc_start: 0.7933 (m-80) cc_final: 0.7547 (m-80) REVERT: d 398 LYS cc_start: 0.8899 (mttt) cc_final: 0.8612 (mttt) REVERT: b 35 GLU cc_start: 0.7661 (mt-10) cc_final: 0.7434 (mt-10) REVERT: b 52 MET cc_start: 0.8186 (mmp) cc_final: 0.7947 (mmm) REVERT: b 65 MET cc_start: 0.8523 (ttm) cc_final: 0.8133 (ttm) REVERT: b 67 PHE cc_start: 0.6552 (p90) cc_final: 0.6337 (p90) REVERT: b 68 MET cc_start: 0.6962 (tpp) cc_final: 0.6198 (tpp) REVERT: b 99 ILE cc_start: 0.8132 (mt) cc_final: 0.7854 (mm) REVERT: b 102 GLN cc_start: 0.8967 (tt0) cc_final: 0.8422 (tp40) REVERT: b 108 THR cc_start: 0.8446 (m) cc_final: 0.8215 (p) REVERT: b 115 ASP cc_start: 0.9152 (p0) cc_final: 0.8685 (p0) REVERT: b 120 HIS cc_start: 0.8345 (m90) cc_final: 0.7822 (m90) REVERT: b 136 GLU cc_start: 0.7713 (mt-10) cc_final: 0.7413 (mt-10) REVERT: b 137 LYS cc_start: 0.8654 (ttmm) cc_final: 0.8301 (ttmm) REVERT: b 143 GLU cc_start: 0.8039 (pt0) cc_final: 0.7737 (pt0) REVERT: b 152 ARG cc_start: 0.8047 (ttp80) cc_final: 0.7652 (ttp80) REVERT: b 163 TYR cc_start: 0.8215 (m-80) cc_final: 0.7818 (m-80) REVERT: b 198 TYR cc_start: 0.8134 (t80) cc_final: 0.7622 (t80) REVERT: b 226 TYR cc_start: 0.7506 (m-80) cc_final: 0.7018 (m-80) REVERT: b 237 SER cc_start: 0.9065 (t) cc_final: 0.8323 (p) REVERT: b 251 LYS cc_start: 0.7824 (pttm) cc_final: 0.7421 (pttm) REVERT: b 274 GLU cc_start: 0.8612 (tt0) cc_final: 0.8320 (tt0) REVERT: b 276 LYS cc_start: 0.8746 (ptmt) cc_final: 0.8483 (ptmt) REVERT: b 278 ARG cc_start: 0.8651 (mtp85) cc_final: 0.8365 (ptp-110) REVERT: b 281 ILE cc_start: 0.8867 (tt) cc_final: 0.8640 (tt) REVERT: b 287 ASP cc_start: 0.8835 (p0) cc_final: 0.8512 (p0) REVERT: b 297 LEU cc_start: 0.8600 (mp) cc_final: 0.8086 (mp) REVERT: b 302 ASN cc_start: 0.8716 (m-40) cc_final: 0.8454 (m-40) REVERT: b 321 GLU cc_start: 0.7870 (tp30) cc_final: 0.7241 (tp30) REVERT: b 323 LEU cc_start: 0.8096 (tp) cc_final: 0.7553 (tt) REVERT: b 351 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7023 (mm-30) REVERT: b 376 MET cc_start: 0.7800 (ppp) cc_final: 0.7575 (ppp) REVERT: b 402 ASN cc_start: 0.8586 (p0) cc_final: 0.8178 (m110) REVERT: a 52 MET cc_start: 0.6837 (mmp) cc_final: 0.6184 (mmm) REVERT: a 53 PHE cc_start: 0.8305 (m-80) cc_final: 0.8081 (m-80) REVERT: a 97 TYR cc_start: 0.8071 (m-80) cc_final: 0.7562 (m-10) REVERT: a 100 LEU cc_start: 0.7371 (tp) cc_final: 0.6770 (mt) REVERT: a 136 GLU cc_start: 0.7881 (mp0) cc_final: 0.7637 (mp0) REVERT: a 167 HIS cc_start: 0.8488 (p90) cc_final: 0.8193 (p90) REVERT: a 256 PHE cc_start: 0.7667 (m-10) cc_final: 0.7055 (m-10) REVERT: a 272 LEU cc_start: 0.8818 (tp) cc_final: 0.8593 (tp) REVERT: a 300 ASP cc_start: 0.7857 (t70) cc_final: 0.7620 (t70) REVERT: a 306 GLN cc_start: 0.7848 (mp10) cc_final: 0.7578 (mp10) REVERT: a 309 GLU cc_start: 0.8254 (pm20) cc_final: 0.7578 (pm20) REVERT: a 318 VAL cc_start: 0.9116 (t) cc_final: 0.8733 (m) REVERT: a 323 LEU cc_start: 0.7808 (mt) cc_final: 0.6911 (mt) REVERT: a 376 MET cc_start: 0.8443 (mmm) cc_final: 0.7632 (mmm) REVERT: a 398 LYS cc_start: 0.8462 (pptt) cc_final: 0.7769 (ptpt) outliers start: 3 outliers final: 0 residues processed: 1465 average time/residue: 0.2162 time to fit residues: 493.9330 Evaluate side-chains 1297 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1297 time to evaluate : 1.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 189 optimal weight: 10.0000 chunk 22 optimal weight: 4.9990 chunk 155 optimal weight: 10.0000 chunk 50 optimal weight: 6.9990 chunk 288 optimal weight: 9.9990 chunk 254 optimal weight: 4.9990 chunk 215 optimal weight: 30.0000 chunk 121 optimal weight: 8.9990 chunk 309 optimal weight: 9.9990 chunk 31 optimal weight: 10.0000 chunk 110 optimal weight: 0.6980 overall best weight: 5.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 102 GLN ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 226 GLN D 236 GLN ** D 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 361 ASN ** B 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 187 ASN ** B 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 343 ASN ** R 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 121 GLN c 73 GLN c 114 HIS c 213 HIS ** d 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 120 HIS ** d 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 315 ASN ** d 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 102 GLN ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 288 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.114190 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3300 r_free = 0.3300 target = 0.091009 restraints weight = 87793.799| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3353 r_free = 0.3353 target = 0.094454 restraints weight = 49659.210| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.096870 restraints weight = 32817.143| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3417 r_free = 0.3417 target = 0.098582 restraints weight = 23909.048| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3435 r_free = 0.3435 target = 0.099768 restraints weight = 18761.452| |-----------------------------------------------------------------------------| r_work (final): 0.3389 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7680 moved from start: 0.7926 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.120 32595 Z= 0.280 Angle : 0.856 18.657 44488 Z= 0.438 Chirality : 0.051 0.388 4987 Planarity : 0.007 0.103 5694 Dihedral : 7.689 67.781 4739 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 22.64 Ramachandran Plot: Outliers : 0.17 % Allowed : 11.16 % Favored : 88.67 % Rotamer: Outliers : 0.12 % Allowed : 1.38 % Favored : 98.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % 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: -2.41 (0.13), residues: 4043 helix: -0.60 (0.26), residues: 404 sheet: -1.37 (0.16), residues: 982 loop : -1.95 (0.12), residues: 2657 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG P 142 TYR 0.032 0.003 TYR B 391 PHE 0.026 0.002 PHE d 316 TRP 0.028 0.002 TRP Q 244 HIS 0.017 0.002 HIS a 285 Details of bonding type rmsd/Z covalent geometry : bond 0.00585 / 0.28 (32527) covalent geometry : angle 0.82661 / 0.43 (44340) SS BOND : bond 0.00614 / 0.42 ( 56) SS BOND : angle 2.15720 / 1.39 ( 112) hydrogen bonds : bond 0.04444 / 2.96 ( 866) hydrogen bonds : angle 6.73044 / 4.69 ( 2061) link_BETA1-4 : bond 0.03402 / 1.63 ( 8) link_BETA1-4 : angle 7.78733 / 4.71 ( 24) link_NAG-ASN : bond 0.00756 / 0.38 ( 4) link_NAG-ASN : angle 5.38134 / 3.39 ( 12) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1488 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1484 time to evaluate : 1.254 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 7 MET cc_start: 0.8902 (tmm) cc_final: 0.8540 (tmm) REVERT: C 10 LYS cc_start: 0.8501 (mmpt) cc_final: 0.8152 (mmpt) REVERT: C 16 LYS cc_start: 0.8063 (mttm) cc_final: 0.7471 (mtmt) REVERT: C 24 TYR cc_start: 0.8559 (m-80) cc_final: 0.7704 (m-80) REVERT: C 30 GLN cc_start: 0.8047 (tp-100) cc_final: 0.7607 (mp10) REVERT: C 34 VAL cc_start: 0.9332 (t) cc_final: 0.9022 (t) REVERT: C 45 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8234 (mm-30) REVERT: C 87 PHE cc_start: 0.9006 (m-80) cc_final: 0.8248 (m-80) REVERT: C 93 TYR cc_start: 0.7559 (p90) cc_final: 0.7291 (p90) REVERT: C 99 GLU cc_start: 0.8956 (tp30) cc_final: 0.8604 (tp30) REVERT: C 113 GLU cc_start: 0.8066 (tm-30) cc_final: 0.7728 (tm-30) REVERT: C 117 ASP cc_start: 0.8725 (t0) cc_final: 0.8115 (t0) REVERT: C 123 LYS cc_start: 0.8857 (tptp) cc_final: 0.8339 (tptt) REVERT: C 132 MET cc_start: 0.8630 (tpt) cc_final: 0.8429 (tpp) REVERT: C 161 LYS cc_start: 0.8769 (mptt) cc_final: 0.8419 (mptt) REVERT: C 171 TRP cc_start: 0.8562 (t-100) cc_final: 0.8360 (t-100) REVERT: C 188 TYR cc_start: 0.8255 (t80) cc_final: 0.7680 (t80) REVERT: C 190 PHE cc_start: 0.9302 (p90) cc_final: 0.8759 (p90) REVERT: C 197 LYS cc_start: 0.9079 (tttt) cc_final: 0.8570 (tttt) REVERT: C 200 SER cc_start: 0.8790 (m) cc_final: 0.8440 (p) REVERT: C 201 PHE cc_start: 0.8987 (t80) cc_final: 0.8677 (t80) REVERT: C 205 GLN cc_start: 0.8073 (tt0) cc_final: 0.6333 (tp40) REVERT: C 213 ASP cc_start: 0.8648 (p0) cc_final: 0.8401 (p0) REVERT: C 242 GLU cc_start: 0.8621 (mm-30) cc_final: 0.8299 (mm-30) REVERT: C 244 TRP cc_start: 0.7978 (m-10) cc_final: 0.7753 (m-10) REVERT: C 246 ARG cc_start: 0.7536 (tpt170) cc_final: 0.7250 (tpt170) REVERT: C 258 PHE cc_start: 0.9186 (m-80) cc_final: 0.8950 (m-80) REVERT: C 279 ILE cc_start: 0.8919 (tt) cc_final: 0.8686 (tp) REVERT: C 303 LYS cc_start: 0.8604 (ttmm) cc_final: 0.8328 (ttmm) REVERT: C 325 LYS cc_start: 0.8358 (ttpp) cc_final: 0.8003 (ttpp) REVERT: C 342 GLU cc_start: 0.8780 (mt-10) cc_final: 0.8350 (mp0) REVERT: C 362 ILE cc_start: 0.9192 (tt) cc_final: 0.8976 (tt) REVERT: C 378 LYS cc_start: 0.8751 (tttt) cc_final: 0.8315 (tttt) REVERT: C 404 SER cc_start: 0.7309 (p) cc_final: 0.7087 (t) REVERT: C 412 LYS cc_start: 0.9090 (mmpt) cc_final: 0.8743 (mmpt) REVERT: C 422 ILE cc_start: 0.8999 (mt) cc_final: 0.8780 (mm) REVERT: C 426 LEU cc_start: 0.9003 (tp) cc_final: 0.8750 (tp) REVERT: D 10 LYS cc_start: 0.9133 (mppt) cc_final: 0.8892 (mppt) REVERT: D 16 LYS cc_start: 0.8962 (mttp) cc_final: 0.8498 (mtmm) REVERT: D 35 ASN cc_start: 0.8768 (t0) cc_final: 0.7430 (t0) REVERT: D 52 LYS cc_start: 0.7597 (tptp) cc_final: 0.7111 (ttpp) REVERT: D 54 LYS cc_start: 0.8870 (ttmt) cc_final: 0.7822 (ttmt) REVERT: D 70 SER cc_start: 0.8839 (m) cc_final: 0.8436 (p) REVERT: D 71 LYS cc_start: 0.8739 (mttp) cc_final: 0.8254 (mmtp) REVERT: D 81 PHE cc_start: 0.7999 (m-10) cc_final: 0.7621 (m-80) REVERT: D 95 PHE cc_start: 0.7489 (t80) cc_final: 0.7024 (t80) REVERT: D 99 GLU cc_start: 0.8872 (mp0) cc_final: 0.8592 (mp0) REVERT: D 100 ASN cc_start: 0.7706 (p0) cc_final: 0.7325 (p0) REVERT: D 109 GLU cc_start: 0.6138 (mp0) cc_final: 0.5276 (mp0) REVERT: D 112 GLU cc_start: 0.8825 (mm-30) cc_final: 0.8445 (mm-30) REVERT: D 120 LYS cc_start: 0.8170 (mppt) cc_final: 0.7800 (mptt) REVERT: D 128 THR cc_start: 0.7827 (p) cc_final: 0.7612 (p) REVERT: D 130 GLN cc_start: 0.7881 (mp10) cc_final: 0.7230 (mp10) REVERT: D 150 ASN cc_start: 0.8284 (m110) cc_final: 0.8076 (m110) REVERT: D 152 GLU cc_start: 0.8305 (mt-10) cc_final: 0.7808 (mt-10) REVERT: D 161 LYS cc_start: 0.8603 (tttt) cc_final: 0.8003 (tttt) REVERT: D 175 ASP cc_start: 0.8207 (t0) cc_final: 0.7631 (t0) REVERT: D 176 ASN cc_start: 0.8902 (p0) cc_final: 0.8675 (p0) REVERT: D 183 HIS cc_start: 0.8375 (t70) cc_final: 0.7918 (t70) REVERT: D 187 ASN cc_start: 0.8619 (m-40) cc_final: 0.8265 (m-40) REVERT: D 197 LYS cc_start: 0.8449 (ttmm) cc_final: 0.7914 (ttmm) REVERT: D 204 LEU cc_start: 0.8514 (tp) cc_final: 0.8267 (tp) REVERT: D 214 LEU cc_start: 0.9273 (pp) cc_final: 0.8935 (tt) REVERT: D 217 ASN cc_start: 0.8107 (t0) cc_final: 0.7531 (t0) REVERT: D 221 LYS cc_start: 0.8402 (tmmt) cc_final: 0.8033 (tmmt) REVERT: D 224 ARG cc_start: 0.9093 (ptm-80) cc_final: 0.8365 (ttm-80) REVERT: D 243 ARG cc_start: 0.9131 (ttp-170) cc_final: 0.8764 (ttp-170) REVERT: D 270 GLU cc_start: 0.7991 (tt0) cc_final: 0.7561 (mp0) REVERT: D 280 SER cc_start: 0.8567 (m) cc_final: 0.8240 (p) REVERT: D 293 GLU cc_start: 0.8701 (mp0) cc_final: 0.8375 (mp0) REVERT: D 301 GLU cc_start: 0.8798 (pp20) cc_final: 0.8448 (pp20) REVERT: D 309 TYR cc_start: 0.7208 (t80) cc_final: 0.6799 (t80) REVERT: D 313 PHE cc_start: 0.7205 (m-80) cc_final: 0.6599 (m-80) REVERT: D 343 ASN cc_start: 0.8789 (m110) cc_final: 0.8446 (m110) REVERT: D 382 LYS cc_start: 0.9060 (pptt) cc_final: 0.8829 (pptt) REVERT: D 394 GLN cc_start: 0.6560 (pp30) cc_final: 0.6135 (pp30) REVERT: B 3 HIS cc_start: 0.8904 (t70) cc_final: 0.8528 (t70) REVERT: B 29 LEU cc_start: 0.8792 (tp) cc_final: 0.8581 (tp) REVERT: B 52 LYS cc_start: 0.8481 (tttm) cc_final: 0.7773 (ptpt) REVERT: B 73 HIS cc_start: 0.7814 (m90) cc_final: 0.7368 (m90) REVERT: B 79 GLN cc_start: 0.8803 (tp40) cc_final: 0.8581 (tp-100) REVERT: B 88 MET cc_start: 0.8395 (tmm) cc_final: 0.7547 (tmm) REVERT: B 113 GLU cc_start: 0.9067 (pt0) cc_final: 0.8821 (pt0) REVERT: B 123 LYS cc_start: 0.8505 (mtpp) cc_final: 0.8026 (mtpp) REVERT: B 148 TYR cc_start: 0.8826 (m-80) cc_final: 0.8447 (m-80) REVERT: B 188 TYR cc_start: 0.8121 (t80) cc_final: 0.7273 (t80) REVERT: B 215 TYR cc_start: 0.8724 (t80) cc_final: 0.7990 (t80) REVERT: B 217 ASN cc_start: 0.8358 (t0) cc_final: 0.7966 (t0) REVERT: B 223 GLN cc_start: 0.8043 (mp10) cc_final: 0.7749 (mp10) REVERT: B 234 PHE cc_start: 0.8887 (p90) cc_final: 0.8482 (p90) REVERT: B 236 GLN cc_start: 0.8767 (tt0) cc_final: 0.8494 (tt0) REVERT: B 312 ASP cc_start: 0.8222 (t0) cc_final: 0.7831 (m-30) REVERT: B 341 LYS cc_start: 0.9243 (tttm) cc_final: 0.8791 (ttpp) REVERT: B 349 GLU cc_start: 0.8608 (pm20) cc_final: 0.8296 (pm20) REVERT: B 362 ILE cc_start: 0.8564 (pt) cc_final: 0.8083 (pt) REVERT: B 363 HIS cc_start: 0.8240 (m-70) cc_final: 0.7625 (m-70) REVERT: B 382 LYS cc_start: 0.8677 (pttm) cc_final: 0.8259 (pttm) REVERT: B 386 ASP cc_start: 0.8047 (p0) cc_final: 0.7837 (p0) REVERT: B 390 ASP cc_start: 0.7676 (t0) cc_final: 0.6990 (p0) REVERT: B 410 TRP cc_start: 0.7539 (t-100) cc_final: 0.7253 (t-100) REVERT: B 421 PHE cc_start: 0.7737 (m-10) cc_final: 0.7366 (m-80) REVERT: A 1 TYR cc_start: 0.7230 (t80) cc_final: 0.6418 (t80) REVERT: A 2 GLU cc_start: 0.8418 (tm-30) cc_final: 0.8186 (tp30) REVERT: A 18 LEU cc_start: 0.8885 (pp) cc_final: 0.8082 (mt) REVERT: A 50 LYS cc_start: 0.8397 (ptmm) cc_final: 0.7997 (ptmm) REVERT: A 52 LYS cc_start: 0.9069 (ptmm) cc_final: 0.8265 (mtmm) REVERT: A 75 ASP cc_start: 0.8948 (m-30) cc_final: 0.8676 (m-30) REVERT: A 88 MET cc_start: 0.8022 (ptm) cc_final: 0.7667 (ptm) REVERT: A 109 GLU cc_start: 0.8508 (tt0) cc_final: 0.7734 (tm-30) REVERT: A 110 ARG cc_start: 0.8040 (mtm-85) cc_final: 0.7044 (mtm180) REVERT: A 125 HIS cc_start: 0.7315 (m90) cc_final: 0.6902 (m90) REVERT: A 133 VAL cc_start: 0.8894 (m) cc_final: 0.8635 (p) REVERT: A 143 ARG cc_start: 0.8194 (tpt-90) cc_final: 0.7936 (tpt-90) REVERT: A 146 ASP cc_start: 0.7289 (t0) cc_final: 0.6123 (t0) REVERT: A 159 ASP cc_start: 0.7904 (p0) cc_final: 0.6951 (p0) REVERT: A 164 ILE cc_start: 0.8961 (mp) cc_final: 0.8710 (mm) REVERT: A 177 LYS cc_start: 0.8503 (ptmt) cc_final: 0.7874 (ptmt) REVERT: A 184 GLU cc_start: 0.8491 (mp0) cc_final: 0.8276 (mp0) REVERT: A 186 TYR cc_start: 0.7868 (m-80) cc_final: 0.7060 (m-80) REVERT: A 188 TYR cc_start: 0.8362 (t80) cc_final: 0.8017 (t80) REVERT: A 192 GLU cc_start: 0.8670 (tp30) cc_final: 0.7872 (tt0) REVERT: A 193 TYR cc_start: 0.8726 (t80) cc_final: 0.7707 (t80) REVERT: A 219 ASN cc_start: 0.8808 (t0) cc_final: 0.8054 (t0) REVERT: A 229 ILE cc_start: 0.9088 (tt) cc_final: 0.8820 (mm) REVERT: A 241 PHE cc_start: 0.8659 (t80) cc_final: 0.8387 (t80) REVERT: A 279 ILE cc_start: 0.7513 (mt) cc_final: 0.7101 (mt) REVERT: A 299 ASP cc_start: 0.8690 (t70) cc_final: 0.8329 (t70) REVERT: A 301 GLU cc_start: 0.7634 (mt-10) cc_final: 0.7302 (mt-10) REVERT: A 303 LYS cc_start: 0.8891 (tmmt) cc_final: 0.8373 (tmmt) REVERT: A 306 GLU cc_start: 0.7926 (mt-10) cc_final: 0.7657 (mt-10) REVERT: A 342 GLU cc_start: 0.8580 (pm20) cc_final: 0.8322 (pm20) REVERT: A 376 THR cc_start: 0.8364 (m) cc_final: 0.8092 (t) REVERT: A 382 LYS cc_start: 0.8736 (mmtp) cc_final: 0.8326 (mmtp) REVERT: A 385 LYS cc_start: 0.8276 (ptpt) cc_final: 0.7993 (ptpt) REVERT: A 390 ASP cc_start: 0.8821 (p0) cc_final: 0.8487 (p0) REVERT: A 394 GLN cc_start: 0.8426 (pp30) cc_final: 0.7869 (pp30) REVERT: R 114 PHE cc_start: 0.8778 (m-80) cc_final: 0.8208 (m-80) REVERT: R 116 ILE cc_start: 0.8602 (mt) cc_final: 0.7908 (tp) REVERT: R 138 HIS cc_start: 0.8035 (t-90) cc_final: 0.7605 (t-90) REVERT: R 160 ASP cc_start: 0.8290 (t0) cc_final: 0.7749 (t0) REVERT: R 162 GLU cc_start: 0.7717 (mt-10) cc_final: 0.7252 (mt-10) REVERT: R 171 LYS cc_start: 0.9302 (ttpt) cc_final: 0.9095 (ttpt) REVERT: R 222 ARG cc_start: 0.8498 (mmp80) cc_final: 0.8270 (mmp80) REVERT: R 223 VAL cc_start: 0.9059 (t) cc_final: 0.8841 (t) REVERT: R 224 VAL cc_start: 0.8845 (m) cc_final: 0.8536 (p) REVERT: R 228 LEU cc_start: 0.7747 (tt) cc_final: 0.7252 (tt) REVERT: R 240 SER cc_start: 0.8107 (t) cc_final: 0.7546 (p) REVERT: R 245 ASN cc_start: 0.9300 (t0) cc_final: 0.9053 (t0) REVERT: S 116 ILE cc_start: 0.9156 (tp) cc_final: 0.8899 (tp) REVERT: S 132 ARG cc_start: 0.8402 (mpt-90) cc_final: 0.8029 (mpt-90) REVERT: S 135 LYS cc_start: 0.9297 (ttpp) cc_final: 0.8926 (ttpp) REVERT: S 138 HIS cc_start: 0.8500 (t70) cc_final: 0.7977 (t70) REVERT: S 148 LEU cc_start: 0.8534 (tp) cc_final: 0.8314 (tp) REVERT: S 216 ILE cc_start: 0.8201 (mm) cc_final: 0.7827 (mm) REVERT: S 228 LEU cc_start: 0.7726 (tt) cc_final: 0.7421 (tt) REVERT: S 252 LYS cc_start: 0.8990 (ptmt) cc_final: 0.8434 (mtmt) REVERT: Q 135 LYS cc_start: 0.9045 (tttt) cc_final: 0.8624 (tttt) REVERT: Q 143 ILE cc_start: 0.7916 (mm) cc_final: 0.6762 (tp) REVERT: Q 175 LEU cc_start: 0.9163 (mt) cc_final: 0.8933 (mt) REVERT: Q 185 PHE cc_start: 0.8769 (m-80) cc_final: 0.8559 (m-80) REVERT: Q 186 TYR cc_start: 0.7903 (m-80) cc_final: 0.7262 (m-80) REVERT: Q 211 ASP cc_start: 0.6965 (t70) cc_final: 0.6477 (t0) REVERT: Q 216 ILE cc_start: 0.8183 (mm) cc_final: 0.7748 (mm) REVERT: Q 217 LEU cc_start: 0.8649 (mp) cc_final: 0.8362 (mp) REVERT: Q 227 VAL cc_start: 0.8851 (t) cc_final: 0.8497 (m) REVERT: Q 244 TRP cc_start: 0.8266 (m-90) cc_final: 0.7588 (m-90) REVERT: Q 245 ASN cc_start: 0.8897 (t0) cc_final: 0.8447 (t0) REVERT: Q 250 THR cc_start: 0.8301 (m) cc_final: 0.7818 (p) REVERT: Q 252 LYS cc_start: 0.7699 (ptpp) cc_final: 0.7480 (mtmm) REVERT: P 106 MET cc_start: 0.7177 (ttp) cc_final: 0.6865 (ttp) REVERT: P 169 CYS cc_start: 0.7256 (p) cc_final: 0.7009 (p) REVERT: P 176 GLN cc_start: 0.8203 (pp30) cc_final: 0.7772 (pp30) REVERT: P 204 ARG cc_start: 0.8835 (ttm110) cc_final: 0.8553 (ttm110) REVERT: P 209 LYS cc_start: 0.8671 (mptt) cc_final: 0.8466 (mptt) REVERT: P 211 ASP cc_start: 0.7832 (t70) cc_final: 0.7391 (t0) REVERT: P 216 ILE cc_start: 0.9198 (mm) cc_final: 0.8979 (mt) REVERT: c 13 ARG cc_start: 0.8507 (tpt-90) cc_final: 0.8199 (tpp-160) REVERT: c 16 ILE cc_start: 0.8766 (mp) cc_final: 0.8130 (mp) REVERT: c 28 ASP cc_start: 0.8528 (m-30) cc_final: 0.8066 (m-30) REVERT: c 68 MET cc_start: 0.7501 (mmm) cc_final: 0.6200 (mmm) REVERT: c 74 LYS cc_start: 0.9331 (pttp) cc_final: 0.9071 (ttpp) REVERT: c 84 ARG cc_start: 0.8579 (ttm-80) cc_final: 0.7946 (ttp80) REVERT: c 86 SER cc_start: 0.9077 (m) cc_final: 0.8745 (p) REVERT: c 107 ASP cc_start: 0.8365 (p0) cc_final: 0.7936 (m-30) REVERT: c 111 VAL cc_start: 0.8545 (t) cc_final: 0.8115 (m) REVERT: c 114 HIS cc_start: 0.7756 (t70) cc_final: 0.6540 (t-170) REVERT: c 119 ARG cc_start: 0.7127 (mmp80) cc_final: 0.6697 (mmp80) REVERT: c 120 HIS cc_start: 0.8489 (m-70) cc_final: 0.8247 (m-70) REVERT: c 133 VAL cc_start: 0.9143 (t) cc_final: 0.8816 (m) REVERT: c 137 LYS cc_start: 0.8934 (mttt) cc_final: 0.8210 (mmtp) REVERT: c 139 ARG cc_start: 0.7819 (mmt-90) cc_final: 0.7350 (mmt-90) REVERT: c 147 GLU cc_start: 0.8084 (tp30) cc_final: 0.7820 (tp30) REVERT: c 163 TYR cc_start: 0.8098 (m-80) cc_final: 0.7556 (m-80) REVERT: c 168 GLN cc_start: 0.7734 (mm-40) cc_final: 0.6989 (mm-40) REVERT: c 233 TRP cc_start: 0.8171 (m-90) cc_final: 0.7850 (m-90) REVERT: c 240 LEU cc_start: 0.8926 (pp) cc_final: 0.8680 (pp) REVERT: c 262 LYS cc_start: 0.9009 (mmmt) cc_final: 0.8697 (mmmt) REVERT: c 274 GLU cc_start: 0.8706 (tt0) cc_final: 0.8439 (tt0) REVERT: c 276 LYS cc_start: 0.8687 (tttp) cc_final: 0.8309 (tttp) REVERT: c 279 THR cc_start: 0.8561 (p) cc_final: 0.8021 (t) REVERT: c 281 ILE cc_start: 0.9119 (mm) cc_final: 0.8816 (mm) REVERT: c 297 LEU cc_start: 0.9087 (mm) cc_final: 0.8579 (mt) REVERT: c 302 ASN cc_start: 0.8898 (t0) cc_final: 0.8631 (t0) REVERT: c 306 GLN cc_start: 0.8612 (tt0) cc_final: 0.8248 (tt0) REVERT: c 308 ILE cc_start: 0.8811 (mt) cc_final: 0.8400 (tp) REVERT: c 310 ARG cc_start: 0.8543 (ptm160) cc_final: 0.8266 (ptm160) REVERT: c 316 PHE cc_start: 0.8589 (m-80) cc_final: 0.8220 (m-80) REVERT: c 323 LEU cc_start: 0.8638 (pt) cc_final: 0.8414 (pt) REVERT: c 325 TYR cc_start: 0.8393 (p90) cc_final: 0.7817 (p90) REVERT: c 333 LYS cc_start: 0.7932 (ttmt) cc_final: 0.7725 (ttpp) REVERT: c 339 GLU cc_start: 0.7674 (pt0) cc_final: 0.7286 (pt0) REVERT: c 393 CYS cc_start: 0.8987 (m) cc_final: 0.8395 (t) REVERT: d 15 TYR cc_start: 0.7464 (t80) cc_final: 0.6939 (t80) REVERT: d 21 ASN cc_start: 0.8282 (t0) cc_final: 0.7923 (t0) REVERT: d 48 GLN cc_start: 0.7772 (tt0) cc_final: 0.7011 (tt0) REVERT: d 53 PHE cc_start: 0.7887 (m-10) cc_final: 0.7647 (m-10) REVERT: d 67 PHE cc_start: 0.8895 (p90) cc_final: 0.8694 (p90) REVERT: d 71 LYS cc_start: 0.8808 (mttt) cc_final: 0.8440 (mttt) REVERT: d 74 LYS cc_start: 0.8738 (ptpp) cc_final: 0.8520 (pttt) REVERT: d 83 VAL cc_start: 0.8757 (t) cc_final: 0.8127 (t) REVERT: d 84 ARG cc_start: 0.7151 (mmp80) cc_final: 0.6690 (mmp80) REVERT: d 107 ASP cc_start: 0.8465 (m-30) cc_final: 0.8145 (m-30) REVERT: d 147 GLU cc_start: 0.8114 (tm-30) cc_final: 0.6610 (tm-30) REVERT: d 151 ASN cc_start: 0.7957 (p0) cc_final: 0.7722 (p0) REVERT: d 152 ARG cc_start: 0.8198 (mtm110) cc_final: 0.7718 (ptp90) REVERT: d 156 LYS cc_start: 0.7958 (pptt) cc_final: 0.7442 (pptt) REVERT: d 166 MET cc_start: 0.6731 (ppp) cc_final: 0.5810 (ppp) REVERT: d 167 HIS cc_start: 0.8820 (p90) cc_final: 0.8540 (p-80) REVERT: d 174 ASP cc_start: 0.7921 (t70) cc_final: 0.7346 (p0) REVERT: d 196 LYS cc_start: 0.7300 (ptmm) cc_final: 0.7078 (ttpp) REVERT: d 197 TYR cc_start: 0.7744 (t80) cc_final: 0.7260 (t80) REVERT: d 198 TYR cc_start: 0.7728 (t80) cc_final: 0.6940 (t80) REVERT: d 235 TYR cc_start: 0.8699 (t80) cc_final: 0.8104 (t80) REVERT: d 251 LYS cc_start: 0.9018 (mppt) cc_final: 0.8554 (mppt) REVERT: d 270 GLU cc_start: 0.8722 (tp30) cc_final: 0.8269 (tp30) REVERT: d 278 ARG cc_start: 0.8690 (mmm160) cc_final: 0.8338 (mmm160) REVERT: d 281 ILE cc_start: 0.9259 (mt) cc_final: 0.8768 (mt) REVERT: d 284 LEU cc_start: 0.8614 (mm) cc_final: 0.8345 (mm) REVERT: d 291 LEU cc_start: 0.7876 (pp) cc_final: 0.7446 (pp) REVERT: d 295 ARG cc_start: 0.7410 (ttp-170) cc_final: 0.7170 (ptm-80) REVERT: d 296 SER cc_start: 0.8929 (m) cc_final: 0.8634 (p) REVERT: d 300 ASP cc_start: 0.8783 (t0) cc_final: 0.8438 (t0) REVERT: d 302 ASN cc_start: 0.9169 (t0) cc_final: 0.8776 (t0) REVERT: d 309 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7446 (mm-30) REVERT: d 327 TRP cc_start: 0.8750 (t-100) cc_final: 0.8338 (t-100) REVERT: d 376 MET cc_start: 0.8371 (mtm) cc_final: 0.7978 (mtm) REVERT: d 384 TRP cc_start: 0.8015 (t60) cc_final: 0.7765 (t60) REVERT: d 391 ASN cc_start: 0.7464 (p0) cc_final: 0.7066 (p0) REVERT: d 397 TYR cc_start: 0.7971 (m-80) cc_final: 0.7585 (m-80) REVERT: d 398 LYS cc_start: 0.8930 (mttt) cc_final: 0.8654 (mttt) REVERT: b 35 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7489 (mt-10) REVERT: b 39 ASP cc_start: 0.7276 (m-30) cc_final: 0.6953 (m-30) REVERT: b 65 MET cc_start: 0.8733 (ttm) cc_final: 0.8366 (ttm) REVERT: b 68 MET cc_start: 0.7031 (tpp) cc_final: 0.6442 (tpp) REVERT: b 77 LYS cc_start: 0.9118 (tptt) cc_final: 0.8801 (tppt) REVERT: b 108 THR cc_start: 0.8551 (m) cc_final: 0.8293 (p) REVERT: b 120 HIS cc_start: 0.8513 (m90) cc_final: 0.8021 (m-70) REVERT: b 127 LYS cc_start: 0.8734 (mttt) cc_final: 0.8513 (mttt) REVERT: b 136 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7249 (mt-10) REVERT: b 137 LYS cc_start: 0.8694 (ttmm) cc_final: 0.8395 (ttmm) REVERT: b 143 GLU cc_start: 0.8193 (pt0) cc_final: 0.7921 (pt0) REVERT: b 152 ARG cc_start: 0.7918 (ttp80) cc_final: 0.7449 (ttp80) REVERT: b 163 TYR cc_start: 0.8351 (m-80) cc_final: 0.7931 (m-80) REVERT: b 166 MET cc_start: 0.6868 (ppp) cc_final: 0.5890 (ppp) REVERT: b 168 GLN cc_start: 0.8612 (mm-40) cc_final: 0.8154 (mp10) REVERT: b 198 TYR cc_start: 0.8215 (t80) cc_final: 0.7723 (t80) REVERT: b 226 TYR cc_start: 0.7560 (m-80) cc_final: 0.7021 (m-80) REVERT: b 235 TYR cc_start: 0.8700 (t80) cc_final: 0.8168 (t80) REVERT: b 237 SER cc_start: 0.9168 (t) cc_final: 0.8208 (p) REVERT: b 248 PHE cc_start: 0.7803 (t80) cc_final: 0.7557 (t80) REVERT: b 251 LYS cc_start: 0.7983 (pttm) cc_final: 0.7663 (pttm) REVERT: b 274 GLU cc_start: 0.8605 (tt0) cc_final: 0.8251 (tt0) REVERT: b 278 ARG cc_start: 0.8714 (mtp85) cc_final: 0.8338 (ptp-110) REVERT: b 287 ASP cc_start: 0.8811 (p0) cc_final: 0.8510 (p0) REVERT: b 297 LEU cc_start: 0.8697 (mp) cc_final: 0.8188 (mp) REVERT: b 302 ASN cc_start: 0.8703 (m-40) cc_final: 0.8456 (m-40) REVERT: b 321 GLU cc_start: 0.7869 (tp30) cc_final: 0.7314 (tp30) REVERT: b 323 LEU cc_start: 0.8199 (tp) cc_final: 0.7642 (tp) REVERT: b 327 TRP cc_start: 0.9025 (t-100) cc_final: 0.8699 (t-100) REVERT: b 351 GLU cc_start: 0.7481 (mm-30) cc_final: 0.6992 (mm-30) REVERT: b 376 MET cc_start: 0.7792 (ppp) cc_final: 0.7538 (ppp) REVERT: b 398 LYS cc_start: 0.8847 (tptm) cc_final: 0.8134 (tptm) REVERT: a 52 MET cc_start: 0.7106 (mmp) cc_final: 0.6090 (mmm) REVERT: a 65 MET cc_start: 0.7800 (mmp) cc_final: 0.7424 (mmm) REVERT: a 72 THR cc_start: 0.8670 (m) cc_final: 0.7999 (t) REVERT: a 74 LYS cc_start: 0.8963 (mmmt) cc_final: 0.8720 (mmmt) REVERT: a 78 ILE cc_start: 0.8838 (tt) cc_final: 0.8413 (tt) REVERT: a 97 TYR cc_start: 0.8117 (m-80) cc_final: 0.7619 (m-10) REVERT: a 100 LEU cc_start: 0.7591 (tp) cc_final: 0.7020 (mt) REVERT: a 114 HIS cc_start: 0.8043 (t70) cc_final: 0.7837 (t-90) REVERT: a 136 GLU cc_start: 0.8123 (mp0) cc_final: 0.7405 (mp0) REVERT: a 167 HIS cc_start: 0.8590 (p90) cc_final: 0.8010 (p90) REVERT: a 240 LEU cc_start: 0.8419 (tp) cc_final: 0.8218 (tp) REVERT: a 256 PHE cc_start: 0.7952 (m-80) cc_final: 0.7201 (m-10) REVERT: a 262 LYS cc_start: 0.9267 (mmmt) cc_final: 0.8827 (mmmt) REVERT: a 272 LEU cc_start: 0.8861 (tp) cc_final: 0.8646 (tp) REVERT: a 274 GLU cc_start: 0.8642 (pp20) cc_final: 0.8359 (pp20) REVERT: a 276 LYS cc_start: 0.8354 (ttmm) cc_final: 0.8131 (ttmm) REVERT: a 300 ASP cc_start: 0.7870 (t70) cc_final: 0.7609 (t0) REVERT: a 306 GLN cc_start: 0.7853 (mp10) cc_final: 0.7491 (mp10) REVERT: a 309 GLU cc_start: 0.8398 (pm20) cc_final: 0.7974 (pm20) REVERT: a 318 VAL cc_start: 0.9259 (t) cc_final: 0.8952 (m) REVERT: a 323 LEU cc_start: 0.7832 (mt) cc_final: 0.7242 (mt) REVERT: a 333 LYS cc_start: 0.8798 (tttm) cc_final: 0.8450 (tttm) REVERT: a 376 MET cc_start: 0.8493 (mmm) cc_final: 0.7665 (mmm) REVERT: a 386 LEU cc_start: 0.8569 (tp) cc_final: 0.8327 (tp) REVERT: a 398 LYS cc_start: 0.8193 (pptt) cc_final: 0.7690 (ptpt) outliers start: 4 outliers final: 1 residues processed: 1486 average time/residue: 0.2140 time to fit residues: 497.8336 Evaluate side-chains 1300 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1299 time to evaluate : 1.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 149 optimal weight: 2.9990 chunk 279 optimal weight: 0.0980 chunk 298 optimal weight: 8.9990 chunk 381 optimal weight: 7.9990 chunk 345 optimal weight: 0.0170 chunk 325 optimal weight: 0.0170 chunk 197 optimal weight: 0.8980 chunk 264 optimal weight: 0.9990 chunk 342 optimal weight: 0.8980 chunk 40 optimal weight: 0.8980 chunk 39 optimal weight: 10.0000 overall best weight: 0.3856 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 102 GLN ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 387 HIS ** D 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 77 GLN ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 226 GLN ** D 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 187 ASN ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 187 ASN A 231 HIS A 343 ASN R 121 GLN ** R 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 48 GLN c 73 GLN c 151 ASN c 155 HIS c 213 HIS ** c 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 346 HIS ** d 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 HIS d 120 HIS d 162 HIS ** d 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 306 GLN d 315 ASN b 41 HIS ** b 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 236 ASN ** b 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 306 GLN b 404 GLN ** a 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 288 HIS Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3777 r_free = 0.3777 target = 0.118326 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3401 r_free = 0.3401 target = 0.095154 restraints weight = 87086.585| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3455 r_free = 0.3455 target = 0.098749 restraints weight = 48794.821| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3493 r_free = 0.3493 target = 0.101313 restraints weight = 32078.203| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.103109 restraints weight = 23134.225| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3539 r_free = 0.3539 target = 0.104388 restraints weight = 17970.712| |-----------------------------------------------------------------------------| r_work (final): 0.3585 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7554 moved from start: 0.8061 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.094 32595 Z= 0.157 Angle : 0.832 18.046 44488 Z= 0.416 Chirality : 0.050 0.361 4987 Planarity : 0.006 0.093 5694 Dihedral : 7.247 64.963 4739 Min Nonbonded Distance : 2.231 Molprobity Statistics. All-atom Clashscore : 16.25 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.24 % Favored : 91.59 % Rotamer: Outliers : 0.20 % Allowed : 0.66 % Favored : 99.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % 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: -2.18 (0.13), residues: 4043 helix: -0.31 (0.27), residues: 374 sheet: -1.20 (0.16), residues: 973 loop : -1.79 (0.12), residues: 2696 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.025 0.001 ARG A 290 TYR 0.039 0.002 TYR C 215 PHE 0.032 0.002 PHE C 190 TRP 0.033 0.002 TRP Q 244 HIS 0.015 0.001 HIS a 285 Details of bonding type rmsd/Z covalent geometry : bond 0.00351 / 0.15 (32527) covalent geometry : angle 0.80434 / 0.41 (44340) SS BOND : bond 0.00402 / 0.29 ( 56) SS BOND : angle 2.00656 / 1.34 ( 112) hydrogen bonds : bond 0.03941 / 2.60 ( 866) hydrogen bonds : angle 6.39400 / 4.44 ( 2061) link_BETA1-4 : bond 0.03446 / 1.67 ( 8) link_BETA1-4 : angle 7.57685 / 4.55 ( 24) link_NAG-ASN : bond 0.00823 / 0.41 ( 4) link_NAG-ASN : angle 4.88381 / 3.12 ( 12) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1510 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 1503 time to evaluate : 1.145 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: C 7 MET cc_start: 0.8864 (tmm) cc_final: 0.8482 (tmm) REVERT: C 10 LYS cc_start: 0.8502 (mmpt) cc_final: 0.8178 (mmpt) REVERT: C 16 LYS cc_start: 0.8490 (mttm) cc_final: 0.7964 (mttt) REVERT: C 21 ARG cc_start: 0.8533 (mmm-85) cc_final: 0.8261 (tpp80) REVERT: C 24 TYR cc_start: 0.8403 (m-80) cc_final: 0.7777 (m-80) REVERT: C 30 GLN cc_start: 0.8040 (tp-100) cc_final: 0.7385 (mm-40) REVERT: C 34 VAL cc_start: 0.9327 (t) cc_final: 0.9012 (t) REVERT: C 45 GLU cc_start: 0.8918 (mm-30) cc_final: 0.8199 (mm-30) REVERT: C 52 LYS cc_start: 0.9086 (ttpp) cc_final: 0.8717 (ttpp) REVERT: C 66 THR cc_start: 0.7957 (t) cc_final: 0.7207 (t) REVERT: C 85 TYR cc_start: 0.8321 (t80) cc_final: 0.7854 (t80) REVERT: C 87 PHE cc_start: 0.8847 (m-80) cc_final: 0.7668 (m-80) REVERT: C 109 GLU cc_start: 0.8407 (tp30) cc_final: 0.8121 (tp30) REVERT: C 113 GLU cc_start: 0.7911 (tm-30) cc_final: 0.7691 (tm-30) REVERT: C 123 LYS cc_start: 0.8911 (tptp) cc_final: 0.8366 (tptt) REVERT: C 162 LEU cc_start: 0.9261 (pp) cc_final: 0.8928 (pp) REVERT: C 178 VAL cc_start: 0.8548 (t) cc_final: 0.8243 (p) REVERT: C 188 TYR cc_start: 0.8079 (t80) cc_final: 0.7348 (t80) REVERT: C 190 PHE cc_start: 0.9093 (p90) cc_final: 0.8515 (p90) REVERT: C 191 PRO cc_start: 0.9083 (Cg_exo) cc_final: 0.8740 (Cg_endo) REVERT: C 197 LYS cc_start: 0.9024 (tttt) cc_final: 0.8571 (tttt) REVERT: C 200 SER cc_start: 0.8730 (m) cc_final: 0.8403 (p) REVERT: C 201 PHE cc_start: 0.8989 (t80) cc_final: 0.8697 (t80) REVERT: C 205 GLN cc_start: 0.7859 (tt0) cc_final: 0.6099 (tt0) REVERT: C 213 ASP cc_start: 0.8669 (p0) cc_final: 0.8408 (p0) REVERT: C 224 ARG cc_start: 0.8179 (ttm-80) cc_final: 0.7947 (ttm-80) REVERT: C 242 GLU cc_start: 0.8314 (mm-30) cc_final: 0.7826 (mm-30) REVERT: C 258 PHE cc_start: 0.9207 (m-80) cc_final: 0.8889 (m-80) REVERT: C 270 GLU cc_start: 0.7643 (mt-10) cc_final: 0.7307 (mt-10) REVERT: C 303 LYS cc_start: 0.8545 (ttmm) cc_final: 0.8234 (tttt) REVERT: C 306 GLU cc_start: 0.8391 (pp20) cc_final: 0.7994 (mp0) REVERT: C 322 LYS cc_start: 0.8874 (mmpt) cc_final: 0.8663 (mmmt) REVERT: C 325 LYS cc_start: 0.8320 (ttpp) cc_final: 0.7972 (ttpp) REVERT: C 342 GLU cc_start: 0.8837 (mt-10) cc_final: 0.8310 (mp0) REVERT: C 356 HIS cc_start: 0.8610 (m-70) cc_final: 0.8351 (m-70) REVERT: C 373 SER cc_start: 0.8681 (m) cc_final: 0.8288 (p) REVERT: C 378 LYS cc_start: 0.8580 (tttt) cc_final: 0.8120 (tttt) REVERT: C 412 LYS cc_start: 0.9063 (mmpt) cc_final: 0.8766 (mmpt) REVERT: C 422 ILE cc_start: 0.8961 (mt) cc_final: 0.8756 (mm) REVERT: C 426 LEU cc_start: 0.8922 (tp) cc_final: 0.8653 (tp) REVERT: D 10 LYS cc_start: 0.9106 (mppt) cc_final: 0.8811 (mppt) REVERT: D 16 LYS cc_start: 0.8941 (mttp) cc_final: 0.7799 (mttp) REVERT: D 18 LEU cc_start: 0.8760 (mm) cc_final: 0.8374 (mt) REVERT: D 20 GLU cc_start: 0.7560 (mp0) cc_final: 0.7129 (mp0) REVERT: D 30 GLN cc_start: 0.6755 (tm-30) cc_final: 0.6414 (tm-30) REVERT: D 52 LYS cc_start: 0.7256 (tptp) cc_final: 0.6959 (tmtt) REVERT: D 54 LYS cc_start: 0.8853 (ttmt) cc_final: 0.8001 (ttmt) REVERT: D 95 PHE cc_start: 0.7332 (t80) cc_final: 0.6987 (t80) REVERT: D 99 GLU cc_start: 0.8797 (mp0) cc_final: 0.8577 (mp0) REVERT: D 100 ASN cc_start: 0.7348 (p0) cc_final: 0.7135 (p0) REVERT: D 112 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8510 (mm-30) REVERT: D 113 GLU cc_start: 0.9023 (mp0) cc_final: 0.8373 (mp0) REVERT: D 150 ASN cc_start: 0.8315 (m110) cc_final: 0.8101 (m110) REVERT: D 175 ASP cc_start: 0.8265 (t0) cc_final: 0.7887 (t0) REVERT: D 183 HIS cc_start: 0.8318 (t70) cc_final: 0.7753 (t70) REVERT: D 184 GLU cc_start: 0.8585 (mp0) cc_final: 0.8125 (mp0) REVERT: D 187 ASN cc_start: 0.8468 (m-40) cc_final: 0.8205 (m-40) REVERT: D 192 GLU cc_start: 0.7953 (pt0) cc_final: 0.7501 (pt0) REVERT: D 197 LYS cc_start: 0.8293 (ttmm) cc_final: 0.7826 (ttmm) REVERT: D 217 ASN cc_start: 0.8167 (t0) cc_final: 0.7504 (t0) REVERT: D 221 LYS cc_start: 0.8361 (tmmt) cc_final: 0.7986 (tmmt) REVERT: D 224 ARG cc_start: 0.9095 (ptm-80) cc_final: 0.8849 (mtp-110) REVERT: D 242 GLU cc_start: 0.8787 (mt-10) cc_final: 0.8421 (mt-10) REVERT: D 243 ARG cc_start: 0.9023 (ttp-170) cc_final: 0.8802 (ttm170) REVERT: D 280 SER cc_start: 0.8358 (m) cc_final: 0.7956 (p) REVERT: D 293 GLU cc_start: 0.8673 (mp0) cc_final: 0.8388 (mp0) REVERT: D 309 TYR cc_start: 0.6938 (t80) cc_final: 0.6585 (t80) REVERT: D 342 GLU cc_start: 0.8528 (mp0) cc_final: 0.8126 (mp0) REVERT: D 357 PHE cc_start: 0.8795 (p90) cc_final: 0.8443 (p90) REVERT: D 369 GLN cc_start: 0.7783 (tp-100) cc_final: 0.7544 (tp40) REVERT: D 382 LYS cc_start: 0.8981 (pptt) cc_final: 0.8712 (pptt) REVERT: B 2 GLU cc_start: 0.6878 (pm20) cc_final: 0.6560 (pm20) REVERT: B 3 HIS cc_start: 0.8874 (t70) cc_final: 0.8480 (t-90) REVERT: B 45 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7062 (mm-30) REVERT: B 52 LYS cc_start: 0.8381 (tttm) cc_final: 0.7705 (ptpt) REVERT: B 59 VAL cc_start: 0.8676 (t) cc_final: 0.8431 (t) REVERT: B 73 HIS cc_start: 0.7563 (m90) cc_final: 0.7111 (m90) REVERT: B 79 GLN cc_start: 0.8707 (tp40) cc_final: 0.8126 (tm-30) REVERT: B 81 PHE cc_start: 0.8689 (m-80) cc_final: 0.8418 (m-80) REVERT: B 88 MET cc_start: 0.8397 (tmm) cc_final: 0.7544 (tmm) REVERT: B 112 GLU cc_start: 0.8993 (pm20) cc_final: 0.7888 (pm20) REVERT: B 123 LYS cc_start: 0.8453 (mtpp) cc_final: 0.7846 (mtpp) REVERT: B 148 TYR cc_start: 0.8831 (m-80) cc_final: 0.8508 (m-80) REVERT: B 184 GLU cc_start: 0.7885 (pm20) cc_final: 0.7617 (pm20) REVERT: B 188 TYR cc_start: 0.7949 (t80) cc_final: 0.7087 (t80) REVERT: B 205 GLN cc_start: 0.7779 (mt0) cc_final: 0.7351 (mt0) REVERT: B 215 TYR cc_start: 0.8613 (t80) cc_final: 0.8086 (t80) REVERT: B 217 ASN cc_start: 0.8452 (t0) cc_final: 0.7665 (t0) REVERT: B 221 LYS cc_start: 0.7857 (mmtt) cc_final: 0.7552 (mmtt) REVERT: B 223 GLN cc_start: 0.7794 (mp10) cc_final: 0.7505 (mp10) REVERT: B 234 PHE cc_start: 0.8807 (p90) cc_final: 0.8408 (p90) REVERT: B 270 GLU cc_start: 0.7548 (pm20) cc_final: 0.7008 (pm20) REVERT: B 299 ASP cc_start: 0.7792 (m-30) cc_final: 0.7003 (m-30) REVERT: B 312 ASP cc_start: 0.8163 (t0) cc_final: 0.7835 (m-30) REVERT: B 322 LYS cc_start: 0.9126 (tmtt) cc_final: 0.8781 (ttpp) REVERT: B 340 ILE cc_start: 0.8982 (mm) cc_final: 0.8605 (mm) REVERT: B 341 LYS cc_start: 0.9183 (tttm) cc_final: 0.8798 (ttpp) REVERT: B 349 GLU cc_start: 0.8479 (pm20) cc_final: 0.8204 (pm20) REVERT: B 362 ILE cc_start: 0.8560 (pt) cc_final: 0.7707 (pt) REVERT: B 363 HIS cc_start: 0.7847 (m-70) cc_final: 0.7455 (m-70) REVERT: B 382 LYS cc_start: 0.8695 (pttm) cc_final: 0.8314 (pttm) REVERT: B 385 LYS cc_start: 0.8197 (ptpt) cc_final: 0.7747 (ptpt) REVERT: B 390 ASP cc_start: 0.7565 (t0) cc_final: 0.6823 (p0) REVERT: B 398 SER cc_start: 0.8158 (m) cc_final: 0.7856 (t) REVERT: B 410 TRP cc_start: 0.7482 (t-100) cc_final: 0.7253 (t-100) REVERT: B 412 LYS cc_start: 0.8550 (mtpp) cc_final: 0.8097 (mtpp) REVERT: B 421 PHE cc_start: 0.7761 (m-10) cc_final: 0.7366 (m-80) REVERT: A 1 TYR cc_start: 0.6772 (t80) cc_final: 0.6306 (t80) REVERT: A 18 LEU cc_start: 0.8859 (pp) cc_final: 0.8084 (mt) REVERT: A 24 TYR cc_start: 0.8362 (m-80) cc_final: 0.8116 (m-80) REVERT: A 29 LEU cc_start: 0.8884 (tt) cc_final: 0.8262 (tt) REVERT: A 50 LYS cc_start: 0.8036 (ptmm) cc_final: 0.7795 (ptmm) REVERT: A 52 LYS cc_start: 0.9057 (ptmm) cc_final: 0.8082 (mtmm) REVERT: A 75 ASP cc_start: 0.8881 (m-30) cc_final: 0.8619 (m-30) REVERT: A 87 PHE cc_start: 0.8603 (m-10) cc_final: 0.8389 (m-10) REVERT: A 88 MET cc_start: 0.7800 (ptm) cc_final: 0.7312 (ptm) REVERT: A 99 GLU cc_start: 0.8290 (mm-30) cc_final: 0.8073 (mm-30) REVERT: A 109 GLU cc_start: 0.8460 (tt0) cc_final: 0.7668 (tm-30) REVERT: A 110 ARG cc_start: 0.7964 (mtm-85) cc_final: 0.7241 (mpp80) REVERT: A 112 GLU cc_start: 0.8658 (pm20) cc_final: 0.8145 (pm20) REVERT: A 113 GLU cc_start: 0.8702 (mm-30) cc_final: 0.8358 (mm-30) REVERT: A 125 HIS cc_start: 0.7376 (m90) cc_final: 0.7144 (m90) REVERT: A 133 VAL cc_start: 0.8824 (m) cc_final: 0.8570 (p) REVERT: A 152 GLU cc_start: 0.8324 (mp0) cc_final: 0.7984 (mp0) REVERT: A 159 ASP cc_start: 0.7942 (p0) cc_final: 0.7013 (p0) REVERT: A 177 LYS cc_start: 0.8731 (ptmt) cc_final: 0.7609 (ptmt) REVERT: A 184 GLU cc_start: 0.8397 (mp0) cc_final: 0.8120 (mm-30) REVERT: A 186 TYR cc_start: 0.7956 (m-80) cc_final: 0.7169 (m-80) REVERT: A 188 TYR cc_start: 0.8311 (t80) cc_final: 0.7733 (t80) REVERT: A 192 GLU cc_start: 0.8585 (tp30) cc_final: 0.7710 (tt0) REVERT: A 193 TYR cc_start: 0.8633 (t80) cc_final: 0.7645 (t80) REVERT: A 217 ASN cc_start: 0.8424 (m-40) cc_final: 0.8139 (m-40) REVERT: A 219 ASN cc_start: 0.8716 (t0) cc_final: 0.7949 (t0) REVERT: A 229 ILE cc_start: 0.9045 (tt) cc_final: 0.8809 (mm) REVERT: A 299 ASP cc_start: 0.8590 (t70) cc_final: 0.8259 (t0) REVERT: A 301 GLU cc_start: 0.7655 (mt-10) cc_final: 0.7263 (mt-10) REVERT: A 303 LYS cc_start: 0.8661 (tmmt) cc_final: 0.8003 (tmmt) REVERT: A 306 GLU cc_start: 0.7827 (mt-10) cc_final: 0.7487 (mt-10) REVERT: A 309 TYR cc_start: 0.8021 (t80) cc_final: 0.7421 (t80) REVERT: A 342 GLU cc_start: 0.8608 (pm20) cc_final: 0.8382 (pm20) REVERT: A 378 LYS cc_start: 0.8944 (mtpt) cc_final: 0.8694 (mtpt) REVERT: A 382 LYS cc_start: 0.8618 (mmtp) cc_final: 0.8239 (mmtp) REVERT: A 385 LYS cc_start: 0.8002 (ptpt) cc_final: 0.7669 (ptpt) REVERT: A 394 GLN cc_start: 0.8395 (pp30) cc_final: 0.7825 (pp30) REVERT: R 116 ILE cc_start: 0.8694 (mt) cc_final: 0.8284 (mp) REVERT: R 138 HIS cc_start: 0.7875 (t-90) cc_final: 0.7512 (t-90) REVERT: R 148 LEU cc_start: 0.9014 (tp) cc_final: 0.8790 (tp) REVERT: R 160 ASP cc_start: 0.8319 (t0) cc_final: 0.7768 (t0) REVERT: R 162 GLU cc_start: 0.7703 (mt-10) cc_final: 0.7238 (mt-10) REVERT: R 171 LYS cc_start: 0.9260 (ttpt) cc_final: 0.9044 (ttpt) REVERT: R 180 ASP cc_start: 0.8923 (p0) cc_final: 0.8525 (t0) REVERT: R 228 LEU cc_start: 0.7642 (tt) cc_final: 0.7257 (tt) REVERT: R 236 ARG cc_start: 0.3572 (pmt170) cc_final: 0.3009 (ptt-90) REVERT: S 116 ILE cc_start: 0.9260 (tp) cc_final: 0.9007 (tp) REVERT: S 132 ARG cc_start: 0.8329 (mpt-90) cc_final: 0.7900 (mpt-90) REVERT: S 135 LYS cc_start: 0.9288 (ttpp) cc_final: 0.8895 (ttpp) REVERT: S 138 HIS cc_start: 0.8167 (t70) cc_final: 0.7634 (t70) REVERT: S 143 ILE cc_start: 0.8390 (mp) cc_final: 0.8159 (mp) REVERT: S 148 LEU cc_start: 0.8369 (tp) cc_final: 0.8070 (tp) REVERT: S 189 HIS cc_start: 0.8539 (m170) cc_final: 0.8164 (m170) REVERT: S 214 ARG cc_start: 0.7623 (mmt90) cc_final: 0.7130 (mmt180) REVERT: S 216 ILE cc_start: 0.8268 (mm) cc_final: 0.7940 (mm) REVERT: S 228 LEU cc_start: 0.7594 (tt) cc_final: 0.7287 (tt) REVERT: S 252 LYS cc_start: 0.8957 (ptmt) cc_final: 0.8417 (mtpt) REVERT: Q 116 ILE cc_start: 0.8976 (mt) cc_final: 0.8505 (mt) REVERT: Q 135 LYS cc_start: 0.8961 (tttt) cc_final: 0.8575 (tttt) REVERT: Q 143 ILE cc_start: 0.7318 (mm) cc_final: 0.6347 (tp) REVERT: Q 162 GLU cc_start: 0.8605 (tt0) cc_final: 0.8050 (tp30) REVERT: Q 175 LEU cc_start: 0.9188 (mt) cc_final: 0.8953 (mt) REVERT: Q 178 THR cc_start: 0.8606 (t) cc_final: 0.8105 (p) REVERT: Q 186 TYR cc_start: 0.7973 (m-80) cc_final: 0.7283 (m-80) REVERT: Q 190 HIS cc_start: 0.8997 (m90) cc_final: 0.8738 (m90) REVERT: Q 211 ASP cc_start: 0.7308 (t70) cc_final: 0.5946 (t70) REVERT: Q 216 ILE cc_start: 0.8056 (mm) cc_final: 0.7576 (mm) REVERT: Q 217 LEU cc_start: 0.8565 (mp) cc_final: 0.8251 (mp) REVERT: Q 227 VAL cc_start: 0.8851 (t) cc_final: 0.8449 (m) REVERT: Q 244 TRP cc_start: 0.8054 (m-90) cc_final: 0.7100 (m-90) REVERT: Q 245 ASN cc_start: 0.8892 (t0) cc_final: 0.8338 (t0) REVERT: Q 250 THR cc_start: 0.8019 (m) cc_final: 0.7336 (p) REVERT: P 106 MET cc_start: 0.7036 (ttp) cc_final: 0.6729 (ttp) REVERT: P 117 MET cc_start: 0.8002 (tpp) cc_final: 0.7568 (tpp) REVERT: P 129 VAL cc_start: 0.8682 (t) cc_final: 0.7796 (t) REVERT: P 166 VAL cc_start: 0.9015 (m) cc_final: 0.8499 (p) REVERT: P 211 ASP cc_start: 0.7679 (t70) cc_final: 0.7369 (t0) REVERT: P 216 ILE cc_start: 0.9181 (mm) cc_final: 0.8933 (mt) REVERT: c 13 ARG cc_start: 0.8381 (tpt-90) cc_final: 0.8007 (tpp-160) REVERT: c 16 ILE cc_start: 0.8705 (mp) cc_final: 0.8137 (mp) REVERT: c 25 SER cc_start: 0.8449 (p) cc_final: 0.8182 (m) REVERT: c 33 ILE cc_start: 0.8804 (pt) cc_final: 0.8584 (pt) REVERT: c 35 GLU cc_start: 0.8236 (mt-10) cc_final: 0.7939 (mt-10) REVERT: c 68 MET cc_start: 0.7433 (mmm) cc_final: 0.6558 (mmm) REVERT: c 77 LYS cc_start: 0.8487 (tppt) cc_final: 0.8187 (mmmt) REVERT: c 83 VAL cc_start: 0.8985 (t) cc_final: 0.8763 (t) REVERT: c 84 ARG cc_start: 0.8532 (ttm-80) cc_final: 0.7755 (mtp-110) REVERT: c 86 SER cc_start: 0.8999 (m) cc_final: 0.8608 (p) REVERT: c 107 ASP cc_start: 0.8436 (p0) cc_final: 0.7810 (m-30) REVERT: c 111 VAL cc_start: 0.8430 (t) cc_final: 0.7994 (m) REVERT: c 114 HIS cc_start: 0.7845 (t70) cc_final: 0.7632 (t-170) REVERT: c 120 HIS cc_start: 0.8515 (m-70) cc_final: 0.8285 (m-70) REVERT: c 133 VAL cc_start: 0.9082 (t) cc_final: 0.8794 (m) REVERT: c 136 GLU cc_start: 0.8071 (mp0) cc_final: 0.7741 (mp0) REVERT: c 137 LYS cc_start: 0.8850 (mttt) cc_final: 0.8555 (mmtp) REVERT: c 163 TYR cc_start: 0.8015 (m-80) cc_final: 0.7528 (m-80) REVERT: c 168 GLN cc_start: 0.7591 (mm-40) cc_final: 0.6890 (mm-40) REVERT: c 233 TRP cc_start: 0.8166 (m-90) cc_final: 0.7958 (m-90) REVERT: c 240 LEU cc_start: 0.8643 (pp) cc_final: 0.8409 (pp) REVERT: c 270 GLU cc_start: 0.8954 (tp30) cc_final: 0.8705 (tp30) REVERT: c 274 GLU cc_start: 0.8673 (tt0) cc_final: 0.8384 (tt0) REVERT: c 276 LYS cc_start: 0.8648 (tttp) cc_final: 0.8273 (tttp) REVERT: c 279 THR cc_start: 0.8489 (p) cc_final: 0.7964 (t) REVERT: c 281 ILE cc_start: 0.9114 (mm) cc_final: 0.8806 (mm) REVERT: c 284 LEU cc_start: 0.9074 (mt) cc_final: 0.8777 (mt) REVERT: c 297 LEU cc_start: 0.8859 (mm) cc_final: 0.8646 (mm) REVERT: c 302 ASN cc_start: 0.8884 (t0) cc_final: 0.8621 (t0) REVERT: c 309 GLU cc_start: 0.7629 (tm-30) cc_final: 0.7116 (tm-30) REVERT: c 310 ARG cc_start: 0.8530 (ptm160) cc_final: 0.8168 (ptm160) REVERT: c 316 PHE cc_start: 0.8527 (m-80) cc_final: 0.8202 (m-80) REVERT: c 339 GLU cc_start: 0.7051 (pt0) cc_final: 0.6638 (pt0) REVERT: c 393 CYS cc_start: 0.8914 (m) cc_final: 0.8276 (t) REVERT: c 407 ILE cc_start: 0.9219 (mm) cc_final: 0.8864 (tp) REVERT: d 15 TYR cc_start: 0.7352 (t80) cc_final: 0.6900 (t80) REVERT: d 39 ASP cc_start: 0.8338 (m-30) cc_final: 0.8059 (m-30) REVERT: d 48 GLN cc_start: 0.7804 (tt0) cc_final: 0.7017 (tt0) REVERT: d 67 PHE cc_start: 0.8804 (p90) cc_final: 0.8498 (p90) REVERT: d 71 LYS cc_start: 0.8719 (mttt) cc_final: 0.8430 (mttt) REVERT: d 84 ARG cc_start: 0.7048 (mmp80) cc_final: 0.6766 (mmp80) REVERT: d 93 SER cc_start: 0.8099 (t) cc_final: 0.7773 (p) REVERT: d 107 ASP cc_start: 0.8436 (m-30) cc_final: 0.8082 (m-30) REVERT: d 113 PHE cc_start: 0.8465 (p90) cc_final: 0.7718 (p90) REVERT: d 151 ASN cc_start: 0.7874 (p0) cc_final: 0.7491 (p0) REVERT: d 152 ARG cc_start: 0.7946 (mtm110) cc_final: 0.7712 (ttp-110) REVERT: d 156 LYS cc_start: 0.7920 (pptt) cc_final: 0.7710 (pptt) REVERT: d 166 MET cc_start: 0.6580 (ppp) cc_final: 0.5688 (ppp) REVERT: d 174 ASP cc_start: 0.7746 (t70) cc_final: 0.7304 (p0) REVERT: d 197 TYR cc_start: 0.7332 (t80) cc_final: 0.6702 (t80) REVERT: d 198 TYR cc_start: 0.7558 (t80) cc_final: 0.6727 (t80) REVERT: d 235 TYR cc_start: 0.8683 (t80) cc_final: 0.7932 (t80) REVERT: d 251 LYS cc_start: 0.8968 (mppt) cc_final: 0.8526 (mmtt) REVERT: d 270 GLU cc_start: 0.8739 (tp30) cc_final: 0.8439 (tp30) REVERT: d 272 LEU cc_start: 0.8701 (tp) cc_final: 0.8436 (tp) REVERT: d 276 LYS cc_start: 0.8073 (ptmm) cc_final: 0.7806 (ptmm) REVERT: d 284 LEU cc_start: 0.8521 (mm) cc_final: 0.8204 (mm) REVERT: d 291 LEU cc_start: 0.7699 (pp) cc_final: 0.7278 (pp) REVERT: d 294 THR cc_start: 0.8337 (p) cc_final: 0.8114 (t) REVERT: d 295 ARG cc_start: 0.7328 (ttp-170) cc_final: 0.6931 (ptm-80) REVERT: d 296 SER cc_start: 0.8867 (m) cc_final: 0.8531 (p) REVERT: d 300 ASP cc_start: 0.8790 (t0) cc_final: 0.8464 (t0) REVERT: d 302 ASN cc_start: 0.9166 (t0) cc_final: 0.8807 (t0) REVERT: d 309 GLU cc_start: 0.8083 (mm-30) cc_final: 0.7817 (mm-30) REVERT: d 323 LEU cc_start: 0.8689 (tt) cc_final: 0.8191 (tt) REVERT: d 327 TRP cc_start: 0.8673 (t-100) cc_final: 0.8190 (t-100) REVERT: d 351 GLU cc_start: 0.8574 (mm-30) cc_final: 0.7956 (mm-30) REVERT: d 384 TRP cc_start: 0.7972 (t60) cc_final: 0.7723 (t60) REVERT: d 391 ASN cc_start: 0.7448 (p0) cc_final: 0.6994 (p0) REVERT: d 397 TYR cc_start: 0.7811 (m-80) cc_final: 0.7485 (m-80) REVERT: d 398 LYS cc_start: 0.8782 (mttt) cc_final: 0.8553 (mttt) REVERT: d 399 LEU cc_start: 0.9289 (mt) cc_final: 0.8930 (mt) REVERT: b 35 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7373 (mt-10) REVERT: b 65 MET cc_start: 0.8561 (ttm) cc_final: 0.8297 (ttm) REVERT: b 68 MET cc_start: 0.6796 (tpp) cc_final: 0.4368 (tpp) REVERT: b 102 GLN cc_start: 0.8598 (tp40) cc_final: 0.7800 (tp40) REVERT: b 115 ASP cc_start: 0.9100 (p0) cc_final: 0.8807 (p0) REVERT: b 120 HIS cc_start: 0.8474 (m90) cc_final: 0.7990 (m-70) REVERT: b 137 LYS cc_start: 0.8676 (ttmm) cc_final: 0.8395 (ttmm) REVERT: b 143 GLU cc_start: 0.8141 (pt0) cc_final: 0.7797 (pt0) REVERT: b 147 GLU cc_start: 0.8263 (tt0) cc_final: 0.7950 (tp30) REVERT: b 148 LEU cc_start: 0.9174 (pp) cc_final: 0.8916 (pp) REVERT: b 152 ARG cc_start: 0.7956 (ttp80) cc_final: 0.7519 (ttp80) REVERT: b 163 TYR cc_start: 0.8322 (m-80) cc_final: 0.7886 (m-80) REVERT: b 166 MET cc_start: 0.6616 (ppp) cc_final: 0.5920 (ppp) REVERT: b 168 GLN cc_start: 0.8596 (mm-40) cc_final: 0.8187 (mp10) REVERT: b 198 TYR cc_start: 0.8041 (t80) cc_final: 0.7525 (t80) REVERT: b 226 TYR cc_start: 0.7497 (m-80) cc_final: 0.6934 (m-80) REVERT: b 235 TYR cc_start: 0.8503 (t80) cc_final: 0.8298 (t80) REVERT: b 237 SER cc_start: 0.9093 (t) cc_final: 0.8182 (p) REVERT: b 248 PHE cc_start: 0.7801 (t80) cc_final: 0.7407 (t80) REVERT: b 251 LYS cc_start: 0.7801 (pttm) cc_final: 0.7465 (pttm) REVERT: b 262 LYS cc_start: 0.8298 (tptt) cc_final: 0.7799 (mmmt) REVERT: b 267 LEU cc_start: 0.8943 (tt) cc_final: 0.8695 (tt) REVERT: b 270 GLU cc_start: 0.8984 (tp30) cc_final: 0.8763 (tp30) REVERT: b 274 GLU cc_start: 0.8612 (tt0) cc_final: 0.8304 (tt0) REVERT: b 276 LYS cc_start: 0.8835 (ptpt) cc_final: 0.8392 (ptpt) REVERT: b 287 ASP cc_start: 0.9087 (p0) cc_final: 0.8870 (p0) REVERT: b 297 LEU cc_start: 0.8462 (mp) cc_final: 0.7903 (mp) REVERT: b 302 ASN cc_start: 0.8706 (m-40) cc_final: 0.8460 (m-40) REVERT: b 321 GLU cc_start: 0.7667 (tp30) cc_final: 0.6881 (tp30) REVERT: b 323 LEU cc_start: 0.8045 (tp) cc_final: 0.7415 (tt) REVERT: b 327 TRP cc_start: 0.8970 (t-100) cc_final: 0.8640 (t-100) REVERT: b 333 LYS cc_start: 0.8519 (pttm) cc_final: 0.7469 (mtmm) REVERT: b 351 GLU cc_start: 0.7404 (mm-30) cc_final: 0.6957 (mm-30) REVERT: b 376 MET cc_start: 0.7691 (ppp) cc_final: 0.7466 (ppp) REVERT: b 398 LYS cc_start: 0.8810 (tptm) cc_final: 0.8053 (tptm) REVERT: a 48 GLN cc_start: 0.7768 (tp40) cc_final: 0.7250 (tp40) REVERT: a 52 MET cc_start: 0.7028 (mmp) cc_final: 0.5738 (mmm) REVERT: a 72 THR cc_start: 0.8656 (m) cc_final: 0.8006 (t) REVERT: a 74 LYS cc_start: 0.8889 (mmmt) cc_final: 0.8631 (mmmt) REVERT: a 97 TYR cc_start: 0.7992 (m-80) cc_final: 0.7485 (m-10) REVERT: a 100 LEU cc_start: 0.7606 (tp) cc_final: 0.6999 (mt) REVERT: a 114 HIS cc_start: 0.7977 (t70) cc_final: 0.7570 (t70) REVERT: a 136 GLU cc_start: 0.8140 (mp0) cc_final: 0.7861 (mp0) REVERT: a 137 LYS cc_start: 0.9244 (mptt) cc_final: 0.8995 (mmtm) REVERT: a 138 TYR cc_start: 0.8175 (p90) cc_final: 0.7581 (p90) REVERT: a 168 GLN cc_start: 0.7914 (pm20) cc_final: 0.7313 (pm20) REVERT: a 196 LYS cc_start: 0.6766 (mmmt) cc_final: 0.6253 (tptp) REVERT: a 240 LEU cc_start: 0.8478 (tp) cc_final: 0.8201 (tp) REVERT: a 256 PHE cc_start: 0.7650 (m-10) cc_final: 0.7211 (m-10) REVERT: a 266 THR cc_start: 0.7846 (t) cc_final: 0.7615 (t) REVERT: a 272 LEU cc_start: 0.8826 (tp) cc_final: 0.8603 (tp) REVERT: a 276 LYS cc_start: 0.8501 (ttmm) cc_final: 0.8224 (ttmm) REVERT: a 300 ASP cc_start: 0.7982 (t70) cc_final: 0.7681 (t70) REVERT: a 306 GLN cc_start: 0.7785 (mp10) cc_final: 0.7504 (mp10) REVERT: a 309 GLU cc_start: 0.8237 (pm20) cc_final: 0.7521 (pm20) REVERT: a 318 VAL cc_start: 0.9090 (t) cc_final: 0.8776 (p) REVERT: a 323 LEU cc_start: 0.7588 (mt) cc_final: 0.7276 (mt) REVERT: a 324 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7274 (mm-30) REVERT: a 333 LYS cc_start: 0.8754 (tttm) cc_final: 0.8444 (tttm) REVERT: a 376 MET cc_start: 0.8466 (mmm) cc_final: 0.7644 (mmm) REVERT: a 386 LEU cc_start: 0.8515 (tp) cc_final: 0.8292 (tp) REVERT: a 398 LYS cc_start: 0.8108 (pptt) cc_final: 0.7854 (ptpt) outliers start: 7 outliers final: 1 residues processed: 1505 average time/residue: 0.2220 time to fit residues: 521.2546 Evaluate side-chains 1337 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1336 time to evaluate : 1.235 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 362 optimal weight: 6.9990 chunk 59 optimal weight: 2.9990 chunk 70 optimal weight: 10.0000 chunk 194 optimal weight: 8.9990 chunk 103 optimal weight: 5.9990 chunk 268 optimal weight: 0.0980 chunk 104 optimal weight: 5.9990 chunk 213 optimal weight: 0.2980 chunk 189 optimal weight: 8.9990 chunk 51 optimal weight: 1.9990 chunk 40 optimal weight: 6.9990 overall best weight: 2.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** C 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 226 GLN ** D 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 187 ASN B 363 HIS ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 231 HIS ** A 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 190 HIS c 73 GLN c 155 HIS c 213 HIS ** d 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 HIS ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 82 HIS d 306 GLN d 315 ASN ** d 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 402 ASN ** b 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 102 GLN a 275 HIS a 288 HIS Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3747 r_free = 0.3747 target = 0.116345 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.093369 restraints weight = 87848.155| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.096945 restraints weight = 49209.870| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3461 r_free = 0.3461 target = 0.099432 restraints weight = 32302.452| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.101199 restraints weight = 23453.857| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3507 r_free = 0.3507 target = 0.102418 restraints weight = 18221.092| |-----------------------------------------------------------------------------| r_work (final): 0.3473 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7601 moved from start: 0.8299 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 32595 Z= 0.172 Angle : 0.811 18.215 44488 Z= 0.408 Chirality : 0.050 0.360 4987 Planarity : 0.006 0.096 5694 Dihedral : 7.265 63.334 4739 Min Nonbonded Distance : 2.440 Molprobity Statistics. All-atom Clashscore : 17.67 Ramachandran Plot: Outliers : 0.17 % Allowed : 9.37 % Favored : 90.45 % Rotamer: Outliers : 0.09 % Allowed : 0.23 % Favored : 99.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % 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: -2.21 (0.13), residues: 4043 helix: -0.28 (0.27), residues: 382 sheet: -1.22 (0.16), residues: 964 loop : -1.83 (0.12), residues: 2697 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG d 205 TYR 0.032 0.002 TYR b 357 PHE 0.032 0.002 PHE D 81 TRP 0.025 0.002 TRP C 244 HIS 0.014 0.001 HIS a 285 Details of bonding type rmsd/Z covalent geometry : bond 0.00380 / 0.17 (32527) covalent geometry : angle 0.78132 / 0.40 (44340) SS BOND : bond 0.00414 / 0.28 ( 56) SS BOND : angle 2.00339 / 1.36 ( 112) hydrogen bonds : bond 0.03927 / 2.62 ( 866) hydrogen bonds : angle 6.34466 / 4.42 ( 2061) link_BETA1-4 : bond 0.03441 / 1.65 ( 8) link_BETA1-4 : angle 7.64824 / 4.61 ( 24) link_NAG-ASN : bond 0.00711 / 0.35 ( 4) link_NAG-ASN : angle 5.32115 / 3.31 ( 12) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8086 Ramachandran restraints generated. 4043 Oldfield, 0 Emsley, 4043 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1468 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1465 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 7 MET cc_start: 0.8907 (tmm) cc_final: 0.8457 (tmm) REVERT: C 10 LYS cc_start: 0.8512 (mmpt) cc_final: 0.8217 (mmpt) REVERT: C 16 LYS cc_start: 0.8419 (mttm) cc_final: 0.7886 (mtmt) REVERT: C 21 ARG cc_start: 0.8527 (mmm-85) cc_final: 0.8281 (tpp80) REVERT: C 24 TYR cc_start: 0.8436 (m-80) cc_final: 0.7865 (m-80) REVERT: C 27 VAL cc_start: 0.9014 (t) cc_final: 0.8748 (p) REVERT: C 30 GLN cc_start: 0.8021 (tp-100) cc_final: 0.7366 (mm-40) REVERT: C 45 GLU cc_start: 0.8926 (mm-30) cc_final: 0.8176 (mm-30) REVERT: C 52 LYS cc_start: 0.9098 (ttpp) cc_final: 0.8702 (ttpp) REVERT: C 85 TYR cc_start: 0.8339 (t80) cc_final: 0.7628 (t80) REVERT: C 87 PHE cc_start: 0.8782 (m-80) cc_final: 0.7449 (m-80) REVERT: C 109 GLU cc_start: 0.8351 (tp30) cc_final: 0.8096 (tp30) REVERT: C 117 ASP cc_start: 0.8615 (t70) cc_final: 0.7926 (t0) REVERT: C 123 LYS cc_start: 0.8819 (tptp) cc_final: 0.8120 (tptp) REVERT: C 125 HIS cc_start: 0.7237 (t70) cc_final: 0.6966 (t70) REVERT: C 152 GLU cc_start: 0.8221 (mp0) cc_final: 0.7989 (mp0) REVERT: C 178 VAL cc_start: 0.8594 (t) cc_final: 0.8265 (p) REVERT: C 188 TYR cc_start: 0.8036 (t80) cc_final: 0.7526 (t80) REVERT: C 190 PHE cc_start: 0.8983 (p90) cc_final: 0.8385 (p90) REVERT: C 191 PRO cc_start: 0.9170 (Cg_exo) cc_final: 0.8829 (Cg_endo) REVERT: C 192 GLU cc_start: 0.8465 (tp30) cc_final: 0.8248 (tp30) REVERT: C 197 LYS cc_start: 0.9046 (tttt) cc_final: 0.8598 (tttt) REVERT: C 200 SER cc_start: 0.8745 (m) cc_final: 0.8341 (p) REVERT: C 201 PHE cc_start: 0.8956 (t80) cc_final: 0.8754 (t80) REVERT: C 205 GLN cc_start: 0.7996 (tt0) cc_final: 0.6207 (tt0) REVERT: C 213 ASP cc_start: 0.8651 (p0) cc_final: 0.8393 (p0) REVERT: C 224 ARG cc_start: 0.8184 (ttm-80) cc_final: 0.7973 (ttm-80) REVERT: C 270 GLU cc_start: 0.7730 (mt-10) cc_final: 0.7414 (mt-10) REVERT: C 282 ASP cc_start: 0.8797 (p0) cc_final: 0.8020 (p0) REVERT: C 303 LYS cc_start: 0.8587 (ttmm) cc_final: 0.8323 (ttmm) REVERT: C 306 GLU cc_start: 0.8364 (pp20) cc_final: 0.8104 (pp20) REVERT: C 325 LYS cc_start: 0.8332 (ttpp) cc_final: 0.8010 (ttpp) REVERT: C 342 GLU cc_start: 0.8829 (mt-10) cc_final: 0.8335 (mp0) REVERT: C 378 LYS cc_start: 0.8619 (tttt) cc_final: 0.8154 (tttt) REVERT: C 412 LYS cc_start: 0.9065 (mmpt) cc_final: 0.8803 (mmpt) REVERT: C 426 LEU cc_start: 0.8937 (tp) cc_final: 0.8673 (tp) REVERT: D 10 LYS cc_start: 0.9108 (mppt) cc_final: 0.8802 (mppt) REVERT: D 16 LYS cc_start: 0.8942 (mttp) cc_final: 0.7686 (mttp) REVERT: D 18 LEU cc_start: 0.8762 (mm) cc_final: 0.8374 (tp) REVERT: D 20 GLU cc_start: 0.7533 (mp0) cc_final: 0.7126 (mp0) REVERT: D 30 GLN cc_start: 0.6900 (tm-30) cc_final: 0.6421 (tm-30) REVERT: D 39 ILE cc_start: 0.8661 (mm) cc_final: 0.8350 (mp) REVERT: D 50 LYS cc_start: 0.6815 (tptt) cc_final: 0.6595 (tptt) REVERT: D 52 LYS cc_start: 0.7515 (tptp) cc_final: 0.6636 (tmtt) REVERT: D 54 LYS cc_start: 0.8895 (ttmt) cc_final: 0.8221 (ttmt) REVERT: D 71 LYS cc_start: 0.8652 (mttp) cc_final: 0.8041 (mmtp) REVERT: D 95 PHE cc_start: 0.7399 (t80) cc_final: 0.6980 (t80) REVERT: D 109 GLU cc_start: 0.5874 (mp0) cc_final: 0.5475 (mp0) REVERT: D 112 GLU cc_start: 0.8851 (mm-30) cc_final: 0.8467 (mm-30) REVERT: D 113 GLU cc_start: 0.9032 (mp0) cc_final: 0.8386 (mp0) REVERT: D 120 LYS cc_start: 0.8296 (mptt) cc_final: 0.8054 (mptt) REVERT: D 152 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7196 (mt-10) REVERT: D 175 ASP cc_start: 0.8277 (t0) cc_final: 0.8006 (t0) REVERT: D 183 HIS cc_start: 0.8340 (t70) cc_final: 0.7900 (t70) REVERT: D 187 ASN cc_start: 0.8624 (m-40) cc_final: 0.8234 (m-40) REVERT: D 192 GLU cc_start: 0.8201 (pt0) cc_final: 0.6028 (pm20) REVERT: D 195 THR cc_start: 0.8272 (t) cc_final: 0.6445 (t) REVERT: D 197 LYS cc_start: 0.8405 (ttmm) cc_final: 0.7920 (ttmm) REVERT: D 217 ASN cc_start: 0.8136 (t0) cc_final: 0.7477 (t0) REVERT: D 221 LYS cc_start: 0.8346 (tmmt) cc_final: 0.7996 (tmmt) REVERT: D 242 GLU cc_start: 0.8848 (mt-10) cc_final: 0.7909 (mt-10) REVERT: D 243 ARG cc_start: 0.9063 (ttp-170) cc_final: 0.8792 (ttm170) REVERT: D 252 LEU cc_start: 0.8729 (tp) cc_final: 0.8372 (tp) REVERT: D 280 SER cc_start: 0.8430 (m) cc_final: 0.8049 (p) REVERT: D 293 GLU cc_start: 0.8721 (mp0) cc_final: 0.8419 (mp0) REVERT: D 309 TYR cc_start: 0.7056 (t80) cc_final: 0.6794 (t80) REVERT: D 343 ASN cc_start: 0.8669 (m110) cc_final: 0.8182 (m-40) REVERT: D 357 PHE cc_start: 0.8876 (p90) cc_final: 0.8631 (p90) REVERT: D 369 GLN cc_start: 0.7778 (tp-100) cc_final: 0.7575 (tp40) REVERT: B 2 GLU cc_start: 0.6878 (pm20) cc_final: 0.6560 (pm20) REVERT: B 3 HIS cc_start: 0.8823 (t70) cc_final: 0.8405 (t70) REVERT: B 45 GLU cc_start: 0.7722 (mm-30) cc_final: 0.7067 (mm-30) REVERT: B 52 LYS cc_start: 0.8447 (tttm) cc_final: 0.7766 (ptpt) REVERT: B 59 VAL cc_start: 0.8695 (t) cc_final: 0.8452 (t) REVERT: B 73 HIS cc_start: 0.7649 (m90) cc_final: 0.7153 (m90) REVERT: B 77 GLN cc_start: 0.8487 (mm-40) cc_final: 0.8271 (mp10) REVERT: B 79 GLN cc_start: 0.8762 (tp40) cc_final: 0.8143 (tm-30) REVERT: B 81 PHE cc_start: 0.8673 (m-80) cc_final: 0.8336 (m-80) REVERT: B 88 MET cc_start: 0.8396 (tmm) cc_final: 0.7521 (tmm) REVERT: B 112 GLU cc_start: 0.8971 (pm20) cc_final: 0.8132 (pm20) REVERT: B 113 GLU cc_start: 0.9041 (pm20) cc_final: 0.8798 (pm20) REVERT: B 123 LYS cc_start: 0.8481 (mtpp) cc_final: 0.7864 (mtpp) REVERT: B 148 TYR cc_start: 0.8788 (m-80) cc_final: 0.8494 (m-80) REVERT: B 183 HIS cc_start: 0.7795 (t70) cc_final: 0.7523 (t70) REVERT: B 184 GLU cc_start: 0.7756 (pm20) cc_final: 0.7443 (pm20) REVERT: B 188 TYR cc_start: 0.7976 (t80) cc_final: 0.7118 (t80) REVERT: B 205 GLN cc_start: 0.7784 (mt0) cc_final: 0.7313 (mt0) REVERT: B 215 TYR cc_start: 0.8643 (t80) cc_final: 0.8125 (t80) REVERT: B 217 ASN cc_start: 0.8450 (t0) cc_final: 0.7682 (t0) REVERT: B 221 LYS cc_start: 0.7923 (mmtt) cc_final: 0.7601 (mmtt) REVERT: B 223 GLN cc_start: 0.7898 (mp10) cc_final: 0.7628 (mp10) REVERT: B 234 PHE cc_start: 0.8829 (p90) cc_final: 0.8448 (p90) REVERT: B 248 LYS cc_start: 0.7975 (mmtm) cc_final: 0.7512 (mmtm) REVERT: B 299 ASP cc_start: 0.7803 (m-30) cc_final: 0.6767 (m-30) REVERT: B 312 ASP cc_start: 0.8157 (t0) cc_final: 0.7844 (m-30) REVERT: B 322 LYS cc_start: 0.9135 (tmtt) cc_final: 0.8783 (ttpp) REVERT: B 340 ILE cc_start: 0.8949 (mm) cc_final: 0.8588 (mm) REVERT: B 341 LYS cc_start: 0.9217 (tttm) cc_final: 0.8770 (ttpp) REVERT: B 349 GLU cc_start: 0.8484 (pm20) cc_final: 0.8212 (pm20) REVERT: B 362 ILE cc_start: 0.8396 (pt) cc_final: 0.7937 (pt) REVERT: B 382 LYS cc_start: 0.8688 (pttm) cc_final: 0.8323 (pttm) REVERT: B 385 LYS cc_start: 0.8152 (ptpt) cc_final: 0.7693 (ptpt) REVERT: B 390 ASP cc_start: 0.7247 (t0) cc_final: 0.6532 (p0) REVERT: B 398 SER cc_start: 0.7995 (m) cc_final: 0.7793 (t) REVERT: B 410 TRP cc_start: 0.7530 (t-100) cc_final: 0.7302 (t-100) REVERT: B 412 LYS cc_start: 0.8569 (mtpp) cc_final: 0.8128 (mtpp) REVERT: B 421 PHE cc_start: 0.7817 (m-10) cc_final: 0.7434 (m-80) REVERT: A 1 TYR cc_start: 0.6349 (t80) cc_final: 0.5802 (t80) REVERT: A 18 LEU cc_start: 0.8843 (pp) cc_final: 0.8011 (mt) REVERT: A 24 TYR cc_start: 0.8184 (m-80) cc_final: 0.7954 (m-80) REVERT: A 29 LEU cc_start: 0.8677 (tt) cc_final: 0.8284 (tt) REVERT: A 45 GLU cc_start: 0.8694 (tp30) cc_final: 0.8090 (tp30) REVERT: A 50 LYS cc_start: 0.8006 (ptmm) cc_final: 0.7391 (ptmm) REVERT: A 52 LYS cc_start: 0.9008 (ptmm) cc_final: 0.8080 (mtmm) REVERT: A 76 TYR cc_start: 0.8382 (t80) cc_final: 0.8122 (t80) REVERT: A 88 MET cc_start: 0.7815 (ptm) cc_final: 0.7487 (ptm) REVERT: A 99 GLU cc_start: 0.8278 (mm-30) cc_final: 0.8076 (mm-30) REVERT: A 109 GLU cc_start: 0.8420 (tt0) cc_final: 0.7694 (tm-30) REVERT: A 110 ARG cc_start: 0.8015 (mtm-85) cc_final: 0.7258 (mpp80) REVERT: A 112 GLU cc_start: 0.8592 (pm20) cc_final: 0.8143 (pm20) REVERT: A 113 GLU cc_start: 0.8741 (mm-30) cc_final: 0.8397 (mm-30) REVERT: A 125 HIS cc_start: 0.7496 (m90) cc_final: 0.7150 (m90) REVERT: A 133 VAL cc_start: 0.8815 (m) cc_final: 0.8595 (p) REVERT: A 159 ASP cc_start: 0.7877 (p0) cc_final: 0.7129 (p0) REVERT: A 177 LYS cc_start: 0.8118 (ptmt) cc_final: 0.7382 (ptmt) REVERT: A 184 GLU cc_start: 0.8436 (mp0) cc_final: 0.8184 (mm-30) REVERT: A 186 TYR cc_start: 0.7895 (m-80) cc_final: 0.7070 (m-80) REVERT: A 188 TYR cc_start: 0.8255 (t80) cc_final: 0.7905 (t80) REVERT: A 192 GLU cc_start: 0.8574 (tp30) cc_final: 0.7733 (tt0) REVERT: A 193 TYR cc_start: 0.8686 (t80) cc_final: 0.7774 (t80) REVERT: A 219 ASN cc_start: 0.8722 (t0) cc_final: 0.7957 (t0) REVERT: A 279 ILE cc_start: 0.7534 (mt) cc_final: 0.7224 (mt) REVERT: A 282 ASP cc_start: 0.8637 (t0) cc_final: 0.7782 (m-30) REVERT: A 299 ASP cc_start: 0.8627 (t70) cc_final: 0.7935 (t0) REVERT: A 303 LYS cc_start: 0.8797 (tmmt) cc_final: 0.8319 (tmmt) REVERT: A 306 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7548 (mt-10) REVERT: A 309 TYR cc_start: 0.8011 (t80) cc_final: 0.7548 (t80) REVERT: A 342 GLU cc_start: 0.8604 (pm20) cc_final: 0.8372 (pm20) REVERT: A 376 THR cc_start: 0.8689 (m) cc_final: 0.8362 (t) REVERT: A 378 LYS cc_start: 0.8962 (mtpt) cc_final: 0.8692 (mtpt) REVERT: A 382 LYS cc_start: 0.8622 (mmtp) cc_final: 0.8263 (mmtp) REVERT: A 385 LYS cc_start: 0.8068 (ptpt) cc_final: 0.7726 (ptpt) REVERT: A 390 ASP cc_start: 0.8153 (p0) cc_final: 0.7947 (p0) REVERT: A 394 GLN cc_start: 0.8329 (pp30) cc_final: 0.7694 (pp30) REVERT: R 116 ILE cc_start: 0.8707 (mt) cc_final: 0.8300 (mp) REVERT: R 127 CYS cc_start: 0.8625 (t) cc_final: 0.8399 (t) REVERT: R 138 HIS cc_start: 0.7857 (t-90) cc_final: 0.7487 (t-90) REVERT: R 148 LEU cc_start: 0.9054 (tp) cc_final: 0.8829 (tp) REVERT: R 160 ASP cc_start: 0.8276 (t0) cc_final: 0.7725 (t0) REVERT: R 171 LYS cc_start: 0.9271 (ttpt) cc_final: 0.9060 (ttpt) REVERT: R 180 ASP cc_start: 0.8950 (p0) cc_final: 0.8584 (t0) REVERT: R 224 VAL cc_start: 0.8794 (m) cc_final: 0.8468 (p) REVERT: R 228 LEU cc_start: 0.7717 (tt) cc_final: 0.7253 (tt) REVERT: R 236 ARG cc_start: 0.4206 (pmt170) cc_final: 0.3508 (ptt-90) REVERT: S 132 ARG cc_start: 0.8394 (mpt-90) cc_final: 0.8096 (mpt-90) REVERT: S 135 LYS cc_start: 0.9290 (ttpp) cc_final: 0.8900 (ttpp) REVERT: S 138 HIS cc_start: 0.8198 (t70) cc_final: 0.7692 (t70) REVERT: S 143 ILE cc_start: 0.8441 (mp) cc_final: 0.8202 (mp) REVERT: S 148 LEU cc_start: 0.8422 (tp) cc_final: 0.8117 (tp) REVERT: S 214 ARG cc_start: 0.7838 (mmt90) cc_final: 0.7429 (mmt90) REVERT: S 216 ILE cc_start: 0.8279 (mm) cc_final: 0.7936 (mm) REVERT: S 228 LEU cc_start: 0.7675 (tt) cc_final: 0.7340 (tt) REVERT: S 252 LYS cc_start: 0.8954 (ptmt) cc_final: 0.8444 (mtpt) REVERT: Q 116 ILE cc_start: 0.8992 (mt) cc_final: 0.8497 (mt) REVERT: Q 135 LYS cc_start: 0.8985 (tttt) cc_final: 0.8349 (tttt) REVERT: Q 137 LEU cc_start: 0.8992 (tp) cc_final: 0.8786 (tp) REVERT: Q 143 ILE cc_start: 0.7428 (mm) cc_final: 0.6299 (tp) REVERT: Q 155 LYS cc_start: 0.8348 (mttm) cc_final: 0.8106 (mttm) REVERT: Q 162 GLU cc_start: 0.8624 (tt0) cc_final: 0.7864 (tt0) REVERT: Q 175 LEU cc_start: 0.9184 (mt) cc_final: 0.8938 (mt) REVERT: Q 178 THR cc_start: 0.8669 (t) cc_final: 0.8094 (p) REVERT: Q 186 TYR cc_start: 0.8127 (m-80) cc_final: 0.7312 (m-80) REVERT: Q 190 HIS cc_start: 0.8863 (m90) cc_final: 0.8617 (m90) REVERT: Q 211 ASP cc_start: 0.7147 (t70) cc_final: 0.5625 (t70) REVERT: Q 216 ILE cc_start: 0.8058 (mm) cc_final: 0.7592 (mm) REVERT: Q 217 LEU cc_start: 0.8549 (mp) cc_final: 0.8261 (mp) REVERT: Q 226 ILE cc_start: 0.8666 (mt) cc_final: 0.8459 (tp) REVERT: Q 227 VAL cc_start: 0.8823 (t) cc_final: 0.8411 (m) REVERT: Q 244 TRP cc_start: 0.8186 (m-90) cc_final: 0.7120 (m-90) REVERT: Q 245 ASN cc_start: 0.8912 (t0) cc_final: 0.8627 (t0) REVERT: Q 250 THR cc_start: 0.8025 (m) cc_final: 0.7421 (p) REVERT: P 106 MET cc_start: 0.7034 (ttp) cc_final: 0.6725 (ttp) REVERT: P 117 MET cc_start: 0.8097 (tpp) cc_final: 0.7710 (tpp) REVERT: P 160 ASP cc_start: 0.8281 (t0) cc_final: 0.7949 (t0) REVERT: P 166 VAL cc_start: 0.9037 (m) cc_final: 0.8378 (p) REVERT: P 211 ASP cc_start: 0.7781 (t70) cc_final: 0.7448 (t0) REVERT: P 214 ARG cc_start: 0.8428 (mmt90) cc_final: 0.8130 (mtt-85) REVERT: P 216 ILE cc_start: 0.9188 (mm) cc_final: 0.8951 (mt) REVERT: c 13 ARG cc_start: 0.8400 (tpt-90) cc_final: 0.7971 (tpp-160) REVERT: c 16 ILE cc_start: 0.8759 (mp) cc_final: 0.8130 (mp) REVERT: c 33 ILE cc_start: 0.8774 (pt) cc_final: 0.8264 (mm) REVERT: c 35 GLU cc_start: 0.8267 (mt-10) cc_final: 0.8007 (mt-10) REVERT: c 47 ILE cc_start: 0.8702 (mm) cc_final: 0.8386 (mm) REVERT: c 68 MET cc_start: 0.7490 (mmm) cc_final: 0.6320 (mmm) REVERT: c 74 LYS cc_start: 0.9337 (pttp) cc_final: 0.9070 (ttpp) REVERT: c 77 LYS cc_start: 0.8579 (tppt) cc_final: 0.8208 (tppt) REVERT: c 83 VAL cc_start: 0.8937 (t) cc_final: 0.8703 (t) REVERT: c 84 ARG cc_start: 0.8536 (ttm-80) cc_final: 0.7767 (mtp-110) REVERT: c 86 SER cc_start: 0.9011 (m) cc_final: 0.8630 (p) REVERT: c 107 ASP cc_start: 0.8387 (p0) cc_final: 0.7905 (m-30) REVERT: c 114 HIS cc_start: 0.7813 (t70) cc_final: 0.6700 (t-170) REVERT: c 119 ARG cc_start: 0.7298 (mmp80) cc_final: 0.6914 (mmp80) REVERT: c 120 HIS cc_start: 0.8576 (m-70) cc_final: 0.8216 (m90) REVERT: c 136 GLU cc_start: 0.8287 (mp0) cc_final: 0.7613 (mp0) REVERT: c 137 LYS cc_start: 0.8868 (mttt) cc_final: 0.8566 (mmtp) REVERT: c 163 TYR cc_start: 0.7993 (m-80) cc_final: 0.7707 (m-80) REVERT: c 168 GLN cc_start: 0.7595 (mm-40) cc_final: 0.6883 (mm-40) REVERT: c 175 HIS cc_start: 0.7890 (t-90) cc_final: 0.7462 (t-90) REVERT: c 231 LYS cc_start: 0.8025 (mptt) cc_final: 0.7547 (mmtm) REVERT: c 233 TRP cc_start: 0.8191 (m-90) cc_final: 0.7923 (m-90) REVERT: c 235 TYR cc_start: 0.9267 (t80) cc_final: 0.8835 (t80) REVERT: c 240 LEU cc_start: 0.8762 (pp) cc_final: 0.8560 (pp) REVERT: c 270 GLU cc_start: 0.8931 (tp30) cc_final: 0.8700 (tp30) REVERT: c 274 GLU cc_start: 0.8661 (tt0) cc_final: 0.8383 (tt0) REVERT: c 276 LYS cc_start: 0.8657 (tttp) cc_final: 0.8290 (tttp) REVERT: c 279 THR cc_start: 0.8534 (p) cc_final: 0.8042 (t) REVERT: c 281 ILE cc_start: 0.9112 (mm) cc_final: 0.8854 (mm) REVERT: c 310 ARG cc_start: 0.8505 (ptm160) cc_final: 0.8182 (ptm160) REVERT: c 316 PHE cc_start: 0.8550 (m-80) cc_final: 0.8159 (m-80) REVERT: c 325 TYR cc_start: 0.8410 (p90) cc_final: 0.8162 (p90) REVERT: c 329 ASN cc_start: 0.8784 (m-40) cc_final: 0.8491 (m-40) REVERT: c 339 GLU cc_start: 0.7449 (pt0) cc_final: 0.6841 (pt0) REVERT: c 393 CYS cc_start: 0.8908 (m) cc_final: 0.8303 (t) REVERT: c 407 ILE cc_start: 0.9206 (mm) cc_final: 0.8879 (tp) REVERT: d 15 TYR cc_start: 0.7375 (t80) cc_final: 0.6871 (t80) REVERT: d 36 VAL cc_start: 0.9337 (m) cc_final: 0.9104 (p) REVERT: d 39 ASP cc_start: 0.8360 (m-30) cc_final: 0.8065 (m-30) REVERT: d 48 GLN cc_start: 0.7745 (tt0) cc_final: 0.6898 (tt0) REVERT: d 71 LYS cc_start: 0.8734 (mttt) cc_final: 0.8516 (mttt) REVERT: d 83 VAL cc_start: 0.8672 (t) cc_final: 0.8046 (t) REVERT: d 84 ARG cc_start: 0.7090 (mmp80) cc_final: 0.6807 (mmp80) REVERT: d 113 PHE cc_start: 0.8407 (p90) cc_final: 0.7719 (p90) REVERT: d 139 ARG cc_start: 0.7469 (mtm-85) cc_final: 0.6828 (mtm-85) REVERT: d 151 ASN cc_start: 0.7912 (p0) cc_final: 0.7583 (p0) REVERT: d 152 ARG cc_start: 0.7977 (mtm110) cc_final: 0.7754 (ttp-110) REVERT: d 166 MET cc_start: 0.6911 (ppp) cc_final: 0.5736 (ppp) REVERT: d 174 ASP cc_start: 0.7816 (t70) cc_final: 0.7277 (p0) REVERT: d 197 TYR cc_start: 0.7566 (t80) cc_final: 0.6756 (t80) REVERT: d 198 TYR cc_start: 0.7691 (t80) cc_final: 0.6693 (t80) REVERT: d 235 TYR cc_start: 0.8724 (t80) cc_final: 0.7973 (t80) REVERT: d 251 LYS cc_start: 0.8998 (mppt) cc_final: 0.8473 (mmtm) REVERT: d 270 GLU cc_start: 0.8730 (tp30) cc_final: 0.8425 (tp30) REVERT: d 281 ILE cc_start: 0.9259 (mt) cc_final: 0.8860 (mt) REVERT: d 284 LEU cc_start: 0.8508 (mm) cc_final: 0.8188 (mm) REVERT: d 291 LEU cc_start: 0.7870 (pp) cc_final: 0.7556 (pp) REVERT: d 295 ARG cc_start: 0.7263 (ttp-170) cc_final: 0.7015 (ptm-80) REVERT: d 296 SER cc_start: 0.8901 (m) cc_final: 0.8598 (p) REVERT: d 300 ASP cc_start: 0.8785 (t0) cc_final: 0.8433 (t0) REVERT: d 302 ASN cc_start: 0.9154 (t0) cc_final: 0.8820 (t0) REVERT: d 327 TRP cc_start: 0.8697 (t-100) cc_final: 0.8201 (t-100) REVERT: d 351 GLU cc_start: 0.8497 (mm-30) cc_final: 0.7886 (mm-30) REVERT: d 376 MET cc_start: 0.8169 (mtp) cc_final: 0.7709 (mtp) REVERT: d 384 TRP cc_start: 0.7937 (t60) cc_final: 0.7737 (t60) REVERT: d 391 ASN cc_start: 0.7630 (p0) cc_final: 0.7039 (p0) REVERT: d 398 LYS cc_start: 0.8848 (mttt) cc_final: 0.8636 (mttt) REVERT: d 399 LEU cc_start: 0.9295 (mt) cc_final: 0.8962 (mt) REVERT: b 26 ARG cc_start: 0.8949 (tpp80) cc_final: 0.8388 (mmm-85) REVERT: b 28 ASP cc_start: 0.8537 (m-30) cc_final: 0.7509 (t0) REVERT: b 35 GLU cc_start: 0.7551 (mt-10) cc_final: 0.7211 (mt-10) REVERT: b 48 GLN cc_start: 0.7859 (tm-30) cc_final: 0.7094 (tm-30) REVERT: b 52 MET cc_start: 0.8025 (mmp) cc_final: 0.7574 (mmm) REVERT: b 65 MET cc_start: 0.8570 (ttm) cc_final: 0.8225 (ttm) REVERT: b 77 LYS cc_start: 0.8902 (tppt) cc_final: 0.8517 (tppt) REVERT: b 115 ASP cc_start: 0.9060 (p0) cc_final: 0.8753 (p0) REVERT: b 120 HIS cc_start: 0.8318 (m90) cc_final: 0.7907 (m-70) REVERT: b 137 LYS cc_start: 0.8662 (ttmm) cc_final: 0.8425 (ttmm) REVERT: b 143 GLU cc_start: 0.8146 (pt0) cc_final: 0.7888 (pt0) REVERT: b 147 GLU cc_start: 0.8266 (tt0) cc_final: 0.7994 (tp30) REVERT: b 152 ARG cc_start: 0.7887 (ttp80) cc_final: 0.7427 (ttp80) REVERT: b 163 TYR cc_start: 0.8388 (m-80) cc_final: 0.7853 (m-80) REVERT: b 168 GLN cc_start: 0.8555 (mm-40) cc_final: 0.8198 (mp10) REVERT: b 198 TYR cc_start: 0.8057 (t80) cc_final: 0.7534 (t80) REVERT: b 226 TYR cc_start: 0.7526 (m-80) cc_final: 0.6966 (m-80) REVERT: b 232 LYS cc_start: 0.7887 (tptp) cc_final: 0.7678 (tptt) REVERT: b 233 TRP cc_start: 0.7471 (m-10) cc_final: 0.7060 (m-10) REVERT: b 235 TYR cc_start: 0.8620 (t80) cc_final: 0.8099 (t80) REVERT: b 242 ARG cc_start: 0.7235 (tmt170) cc_final: 0.6946 (tmt170) REVERT: b 251 LYS cc_start: 0.7908 (pttm) cc_final: 0.7539 (pttm) REVERT: b 262 LYS cc_start: 0.8356 (tptt) cc_final: 0.7849 (mmmt) REVERT: b 274 GLU cc_start: 0.8654 (tt0) cc_final: 0.8330 (tt0) REVERT: b 276 LYS cc_start: 0.8846 (ptpt) cc_final: 0.8375 (ptpt) REVERT: b 281 ILE cc_start: 0.8651 (tt) cc_final: 0.8442 (tt) REVERT: b 287 ASP cc_start: 0.9149 (p0) cc_final: 0.8882 (p0) REVERT: b 297 LEU cc_start: 0.8548 (mp) cc_final: 0.8032 (mp) REVERT: b 302 ASN cc_start: 0.8690 (m-40) cc_final: 0.8435 (m-40) REVERT: b 321 GLU cc_start: 0.7751 (tp30) cc_final: 0.6922 (tp30) REVERT: b 323 LEU cc_start: 0.8162 (tp) cc_final: 0.7655 (tp) REVERT: b 333 LYS cc_start: 0.8517 (pttm) cc_final: 0.7430 (mtmm) REVERT: b 376 MET cc_start: 0.7766 (ppp) cc_final: 0.7565 (ppp) REVERT: b 394 ILE cc_start: 0.7785 (pt) cc_final: 0.6520 (mt) REVERT: b 398 LYS cc_start: 0.8839 (tptm) cc_final: 0.8077 (tptm) REVERT: a 35 GLU cc_start: 0.8648 (pm20) cc_final: 0.8434 (pm20) REVERT: a 45 ILE cc_start: 0.8070 (mm) cc_final: 0.7830 (mm) REVERT: a 72 THR cc_start: 0.8682 (m) cc_final: 0.7999 (t) REVERT: a 74 LYS cc_start: 0.8929 (mmmt) cc_final: 0.8689 (mmmt) REVERT: a 97 TYR cc_start: 0.7933 (m-80) cc_final: 0.7462 (m-10) REVERT: a 100 LEU cc_start: 0.7674 (tp) cc_final: 0.7103 (mt) REVERT: a 136 GLU cc_start: 0.8142 (mp0) cc_final: 0.7762 (mp0) REVERT: a 137 LYS cc_start: 0.9169 (mptt) cc_final: 0.8852 (mmtm) REVERT: a 138 TYR cc_start: 0.8232 (p90) cc_final: 0.7772 (p90) REVERT: a 168 GLN cc_start: 0.8168 (pm20) cc_final: 0.7655 (pm20) REVERT: a 240 LEU cc_start: 0.8430 (tp) cc_final: 0.8178 (tp) REVERT: a 256 PHE cc_start: 0.7656 (m-10) cc_final: 0.6998 (m-10) REVERT: a 262 LYS cc_start: 0.9210 (mmmt) cc_final: 0.8008 (mmmt) REVERT: a 266 THR cc_start: 0.7998 (t) cc_final: 0.7785 (t) REVERT: a 267 LEU cc_start: 0.8345 (tp) cc_final: 0.8064 (tp) REVERT: a 300 ASP cc_start: 0.7936 (t70) cc_final: 0.7672 (t70) REVERT: a 306 GLN cc_start: 0.7806 (mp10) cc_final: 0.7557 (mp10) REVERT: a 309 GLU cc_start: 0.8163 (pm20) cc_final: 0.7745 (pm20) REVERT: a 318 VAL cc_start: 0.9157 (t) cc_final: 0.8861 (m) REVERT: a 323 LEU cc_start: 0.7721 (mt) cc_final: 0.7257 (mt) REVERT: a 324 GLU cc_start: 0.7494 (mm-30) cc_final: 0.7250 (mm-30) REVERT: a 333 LYS cc_start: 0.8710 (tttm) cc_final: 0.8443 (tttm) REVERT: a 376 MET cc_start: 0.8475 (mmm) cc_final: 0.7660 (mmm) REVERT: a 385 LEU cc_start: 0.9194 (tp) cc_final: 0.8854 (tp) outliers start: 3 outliers final: 0 residues processed: 1465 average time/residue: 0.2221 time to fit residues: 508.6180 Evaluate side-chains 1330 residues out of total 3467 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1330 time to evaluate : 1.218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 137 optimal weight: 4.9990 chunk 193 optimal weight: 9.9990 chunk 250 optimal weight: 6.9990 chunk 66 optimal weight: 9.9990 chunk 271 optimal weight: 9.9990 chunk 333 optimal weight: 0.8980 chunk 205 optimal weight: 0.5980 chunk 304 optimal weight: 10.0000 chunk 263 optimal weight: 6.9990 chunk 82 optimal weight: 8.9990 chunk 170 optimal weight: 2.9990 overall best weight: 3.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 226 GLN ** D 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 187 ASN ** B 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 231 HIS ** A 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 190 HIS c 48 GLN c 73 GLN c 213 HIS ** c 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 306 GLN ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 402 ASN ** b 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 82 HIS a 288 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3719 r_free = 0.3719 target = 0.114413 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3336 r_free = 0.3336 target = 0.091461 restraints weight = 88565.237| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.094976 restraints weight = 49604.795| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.097462 restraints weight = 32688.903| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3455 r_free = 0.3455 target = 0.099221 restraints weight = 23718.121| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3474 r_free = 0.3474 target = 0.100463 restraints weight = 18449.591| |-----------------------------------------------------------------------------| r_work (final): 0.3425 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7638 moved from start: 0.8563 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 32595 Z= 0.201 Angle : 0.821 18.290 44488 Z= 0.415 Chirality : 0.050 0.353 4987 Planarity : 0.007 0.101 5694 Dihedral : 7.413 63.532 4739 Min Nonbonded Distance : 2.430 Molprobity Statistics. All-atom Clashscore : 19.29 Ramachandran Plot: Outliers : 0.17 % Allowed : 9.82 % Favored : 90.01 % Rotamer: Outliers : 0.03 % Allowed : 0.32 % Favored : 99.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % 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: -2.27 (0.13), residues: 4043 helix: -0.29 (0.27), residues: 381 sheet: -1.36 (0.16), residues: 1009 loop : -1.83 (0.12), residues: 2653 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.028 0.001 ARG d 119 TYR 0.051 0.002 TYR D 76 PHE 0.042 0.002 PHE D 399 TRP 0.027 0.002 TRP Q 188 HIS 0.015 0.001 HIS a 285 Details of bonding type rmsd/Z covalent geometry : bond 0.00433 / 0.20 (32527) covalent geometry : angle 0.79166 / 0.41 (44340) SS BOND : bond 0.00445 / 0.29 ( 56) SS BOND : angle 1.96081 / 1.31 ( 112) hydrogen bonds : bond 0.03954 / 2.62 ( 866) hydrogen bonds : angle 6.48157 / 4.51 ( 2061) link_BETA1-4 : bond 0.03420 / 1.64 ( 8) link_BETA1-4 : angle 7.65884 / 4.62 ( 24) link_NAG-ASN : bond 0.00737 / 0.37 ( 4) link_NAG-ASN : angle 5.27633 / 3.30 ( 12) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9104.49 seconds wall clock time: 156 minutes 53.92 seconds (9413.92 seconds total)