Starting phenix.real_space_refine on Mon Aug 10 05:12:28 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9yax_72741/08_2026/9yax_72741.cif Found real_map, /net/cci-nas-00/data/ceres_data/9yax_72741/08_2026/9yax_72741.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9yax_72741/08_2026/9yax_72741.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9yax_72741/08_2026/9yax_72741.map" model { file = "/net/cci-nas-00/data/ceres_data/9yax_72741/08_2026/9yax_72741.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9yax_72741/08_2026/9yax_72741.cif" } resolution = 4.2 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= 0.028 sd= 0.124 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 255 5.16 5 C 25959 2.51 5 N 7311 2.21 5 O 7847 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 215 residue(s): 0.04s 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: 41372 Number of models: 1 Model: "" Number of chains: 27 Chain: "1" Number of atoms: 916 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 916 Classifications: {'peptide': 229} Incomplete info: {'backbone_only': 207} Link IDs: {'PCIS': 3, 'PTRANS': 10, 'TRANS': 215} Unresolved chain link angles: 13 Unresolved non-hydrogen bonds: 829 Unresolved non-hydrogen angles: 1221 Unresolved non-hydrogen dihedrals: 533 Unresolved non-hydrogen chiralities: 272 Planarities with less than four sites: {'GLN:plan1': 11, 'GLU:plan': 5, 'PHE:plan': 8, 'ASN:plan1': 10, 'TRP:plan': 6, 'ARG:plan': 5, 'TYR:plan': 7, 'ASP:plan': 5, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 333 Chain: "2" Number of atoms: 880 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 880 Classifications: {'peptide': 220} Incomplete info: {'backbone_only': 206} Link IDs: {'PCIS': 3, 'PTRANS': 10, 'TRANS': 206} Unresolved chain link angles: 13 Unresolved non-hydrogen bonds: 864 Unresolved non-hydrogen angles: 1260 Unresolved non-hydrogen dihedrals: 550 Unresolved non-hydrogen chiralities: 266 Planarities with less than four sites: {'ASP:plan': 13, 'GLN:plan1': 12, 'GLU:plan': 12, 'ARG:plan': 9, 'ASN:plan1': 6, 'TYR:plan': 11, 'TRP:plan': 2, 'HIS:plan': 3, 'PHE:plan': 8} Unresolved non-hydrogen planarities: 399 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: "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: "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: "E" 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: "P" Number of atoms: 1239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1239 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 150} Chain: "Q" Number of atoms: 1239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1239 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 150} Chain: "R" Number of atoms: 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: "T" Number of atoms: 1239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1239 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 150} Chain: "a" Number of atoms: 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: "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: "e" 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: "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: "X" 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: "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: "a" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "b" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "c" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "d" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "e" 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: 9.20, per 1000 atoms: 0.22 Number of scatterers: 41372 At special positions: 0 Unit cell: (198.9, 179.4, 201.5, 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 255 16.00 O 7847 8.00 N 7311 7.00 C 25959 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=70, symmetry=0 Simple disulfide: pdb=" SG CYS A 49 " - pdb=" SG CYS A 114 " distance=2.04 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=2.04 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=2.03 Simple disulfide: pdb=" SG CYS A 329 " - pdb=" SG CYS A 371 " distance=2.03 Simple disulfide: pdb=" SG CYS B 49 " - pdb=" SG CYS B 114 " distance=2.04 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=2.03 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=2.04 Simple disulfide: pdb=" SG CYS B 329 " - pdb=" SG CYS B 371 " distance=2.03 Simple disulfide: pdb=" SG CYS C 46 " - pdb=" SG CYS C 111 " distance=2.03 Simple disulfide: pdb=" SG CYS C 59 " - pdb=" SG CYS C 91 " distance=2.05 Simple disulfide: pdb=" SG CYS C 60 " - pdb=" SG CYS C 93 " distance=2.04 Simple disulfide: pdb=" SG CYS C 65 " - pdb=" SG CYS C 75 " distance=2.03 Simple disulfide: pdb=" SG CYS C 257 " - pdb=" SG CYS C 269 " distance=2.03 Simple disulfide: pdb=" SG CYS C 299 " - pdb=" SG CYS C 374 " distance=1.99 Simple disulfide: pdb=" SG CYS C 304 " - pdb=" SG CYS C 378 " distance=2.01 Simple disulfide: pdb=" SG CYS C 326 " - pdb=" SG CYS C 368 " distance=2.01 Simple disulfide: pdb=" SG CYS D 49 " - pdb=" SG CYS D 114 " distance=2.03 Simple disulfide: pdb=" SG CYS D 62 " - pdb=" SG CYS D 94 " distance=2.03 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=2.04 Simple disulfide: pdb=" SG CYS D 302 " - pdb=" SG CYS D 377 " distance=2.04 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=2.04 Simple disulfide: pdb=" SG CYS E 49 " - pdb=" SG CYS E 114 " distance=2.03 Simple disulfide: pdb=" SG CYS E 62 " - pdb=" SG CYS E 94 " distance=2.03 Simple disulfide: pdb=" SG CYS E 63 " - pdb=" SG CYS E 96 " distance=2.04 Simple disulfide: pdb=" SG CYS E 68 " - pdb=" SG CYS E 78 " distance=2.03 Simple disulfide: pdb=" SG CYS E 260 " - pdb=" SG CYS E 272 " distance=2.03 Simple disulfide: pdb=" SG CYS E 302 " - pdb=" SG CYS E 377 " distance=2.02 Simple disulfide: pdb=" SG CYS E 307 " - pdb=" SG CYS E 381 " distance=2.04 Simple disulfide: pdb=" SG CYS E 329 " - pdb=" SG CYS E 371 " distance=2.03 Simple disulfide: pdb=" SG CYS a 19 " - pdb=" SG CYS a 122 " distance=2.04 Simple disulfide: pdb=" SG CYS a 22 " - pdb=" SG CYS a 27 " distance=2.03 Simple disulfide: pdb=" SG CYS a 89 " - pdb=" SG CYS a 103 " distance=2.03 Simple disulfide: pdb=" SG CYS a 150 " - pdb=" SG CYS a 263 " distance=2.04 Simple disulfide: pdb=" SG CYS a 199 " - pdb=" SG CYS a 223 " distance=2.04 Simple disulfide: pdb=" SG CYS a 201 " - pdb=" SG CYS a 217 " distance=2.03 Simple disulfide: pdb=" SG CYS b 19 " - pdb=" SG CYS b 122 " distance=2.04 Simple disulfide: pdb=" SG CYS b 22 " - pdb=" SG CYS b 27 " distance=2.03 Simple disulfide: pdb=" SG CYS b 89 " - pdb=" SG CYS b 103 " distance=2.02 Simple disulfide: pdb=" SG CYS b 150 " - pdb=" SG CYS b 263 " distance=2.03 Simple disulfide: pdb=" SG CYS b 199 " - pdb=" SG CYS b 223 " distance=2.03 Simple disulfide: pdb=" SG CYS b 201 " - pdb=" SG CYS b 217 " distance=2.02 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=2.05 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=2.02 Simple disulfide: pdb=" SG CYS d 22 " - pdb=" SG CYS d 27 " distance=2.02 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=2.02 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 e 19 " - pdb=" SG CYS e 122 " distance=2.03 Simple disulfide: pdb=" SG CYS e 22 " - pdb=" SG CYS e 27 " distance=2.04 Simple disulfide: pdb=" SG CYS e 89 " - pdb=" SG CYS e 103 " distance=2.02 Simple disulfide: pdb=" SG CYS e 150 " - pdb=" SG CYS e 263 " distance=2.04 Simple disulfide: pdb=" SG CYS e 199 " - pdb=" SG CYS e 223 " distance=2.03 Simple disulfide: pdb=" SG CYS e 201 " - pdb=" SG CYS e 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 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 X 1 " - " NAG X 2 " " NAG X 2 " - " BMA X 3 " NAG-ASN " NAG D 501 " - " ASN D 134 " " NAG F 1 " - " ASN A 134 " " NAG G 1 " - " ASN B 134 " " NAG X 1 " - " ASN C 131 " " NAG a 501 " - " ASN a 315 " " NAG b 501 " - " ASN b 315 " " NAG c 501 " - " ASN c 315 " " NAG e 501 " - " ASN e 315 " Time building additional restraints: 3.54 Conformation dependent library (CDL) restraints added in 1.7 seconds 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9398 Finding SS restraints... Secondary structure from input PDB file: 82 helices and 139 sheets defined 12.5% alpha, 27.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.53 Creating SS restraints... Processing helix chain '1' and resid 53 through 56 Processing helix chain '1' and resid 61 through 66 removed outlier: 4.207A pdb=" N GLY 1 66 " --> pdb=" O GLN 1 62 " (cutoff:3.500A) Processing helix chain '1' and resid 87 through 91 removed outlier: 3.878A pdb=" N THR 1 91 " --> pdb=" O SER 1 88 " (cutoff:3.500A) Processing helix chain '1' and resid 171 through 173 No H-bonds generated for 'chain '1' and resid 171 through 173' Processing helix chain '1' and resid 217 through 219 No H-bonds generated for 'chain '1' and resid 217 through 219' Processing helix chain '2' and resid 85 through 89 Processing helix chain '2' and resid 127 through 133 removed outlier: 4.265A pdb=" N LEU 2 131 " --> pdb=" O SER 2 127 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LYS 2 132 " --> pdb=" O ASP 2 128 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N SER 2 133 " --> pdb=" O GLU 2 129 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 127 through 133' Processing helix chain '2' and resid 189 through 193 Processing helix chain 'A' and resid 112 through 116 Processing helix chain 'A' and resid 251 through 255 Processing helix chain 'A' and resid 407 through 428 removed outlier: 3.662A 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 'B' and resid 112 through 116 Processing helix chain 'B' and resid 225 through 229 removed outlier: 4.413A 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: 4.048A 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: 3.637A 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 'C' and resid 93 through 96 Processing helix chain 'C' and resid 109 through 113 Processing helix chain 'C' and resid 236 through 240 Processing helix chain 'C' and resid 248 through 252 Processing helix chain 'C' and resid 281 through 285 Processing helix chain 'C' and resid 287 through 291 removed outlier: 3.639A pdb=" N GLU C 290 " --> pdb=" O ARG C 287 " (cutoff:3.500A) Processing helix chain 'C' and resid 394 through 399 removed outlier: 3.904A pdb=" N THR C 397 " --> pdb=" O GLU C 394 " (cutoff:3.500A) Processing helix chain 'C' and resid 401 through 434 removed outlier: 3.903A pdb=" N VAL C 410 " --> pdb=" O SER C 406 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N LEU C 411 " --> pdb=" O TRP C 407 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL C 412 " --> pdb=" O LEU C 408 " (cutoff:3.500A) Processing helix chain 'D' and resid 112 through 116 removed outlier: 3.534A 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: 4.323A pdb=" N SER D 401 " --> pdb=" O GLU D 397 " (cutoff:3.500A) Processing helix chain 'D' and resid 410 through 428 removed outlier: 4.283A pdb=" N LEU D 414 " --> pdb=" O TRP D 410 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ILE D 422 " --> pdb=" O THR D 418 " (cutoff:3.500A) Processing helix chain 'D' and resid 430 through 435 removed outlier: 3.767A pdb=" N LEU D 434 " --> pdb=" O ALA D 430 " (cutoff:3.500A) Processing helix chain 'E' and resid 112 through 116 Processing helix chain 'E' and resid 251 through 256 Processing helix chain 'E' and resid 290 through 294 Processing helix chain 'E' and resid 404 through 428 removed outlier: 3.631A pdb=" N TRP E 408 " --> pdb=" O SER E 404 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N TRP E 410 " --> pdb=" O THR E 406 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N VAL E 413 " --> pdb=" O SER E 409 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N LEU E 414 " --> pdb=" O TRP E 410 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL E 415 " --> pdb=" O LEU E 411 " (cutoff:3.500A) Processing helix chain 'E' and resid 431 through 437 Processing helix chain 'P' and resid 103 through 111 removed outlier: 3.520A pdb=" N LYS P 107 " --> pdb=" O ARG P 103 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU P 108 " --> pdb=" O MET P 104 " (cutoff:3.500A) removed outlier: 3.602A 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 'Q' and resid 103 through 111 removed outlier: 4.678A pdb=" N LEU Q 108 " --> pdb=" O MET Q 104 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N SER Q 110 " --> pdb=" O MET Q 106 " (cutoff:3.500A) Processing helix chain 'Q' and resid 145 through 150 removed outlier: 3.671A pdb=" N ALA Q 150 " --> pdb=" O GLU Q 146 " (cutoff:3.500A) Processing helix chain 'Q' and resid 156 through 159 Processing helix chain 'Q' and resid 167 through 171 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: 4.528A pdb=" N LEU S 108 " --> pdb=" O MET S 104 " (cutoff:3.500A) removed outlier: 3.597A 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 'S' and resid 157 through 160 Processing helix chain 'T' and resid 103 through 111 removed outlier: 3.511A pdb=" N LYS T 107 " --> pdb=" O ARG T 103 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N LEU T 108 " --> pdb=" O MET T 104 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER T 110 " --> pdb=" O MET T 106 " (cutoff:3.500A) Processing helix chain 'T' and resid 145 through 150 Processing helix chain 'T' and resid 167 through 171 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: 3.801A pdb=" N TYR a 356 " --> pdb=" O VAL a 352 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N TYR a 360 " --> pdb=" O TYR a 356 " (cutoff:3.500A) Processing helix chain 'a' and resid 360 through 392 removed outlier: 4.376A pdb=" N ILE a 366 " --> pdb=" O LEU a 362 " (cutoff:3.500A) Processing helix chain 'a' and resid 406 through 411 removed outlier: 3.751A pdb=" N ALA a 410 " --> pdb=" O PRO a 406 " (cutoff:3.500A) Processing helix chain 'b' and resid 5 through 12 Processing helix chain 'b' and resid 352 through 358 removed outlier: 3.530A pdb=" N TYR b 356 " --> pdb=" O VAL b 352 " (cutoff:3.500A) Processing helix chain 'b' and resid 362 through 392 removed outlier: 3.832A pdb=" N CYS b 369 " --> pdb=" O ILE b 365 " (cutoff:3.500A) Processing helix chain 'b' and resid 407 through 413 Processing helix chain 'c' and resid 1 through 6 Processing helix chain 'c' and resid 8 through 12 removed outlier: 3.530A 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: 4.674A pdb=" N ILE c 365 " --> pdb=" O PRO c 361 " (cutoff:3.500A) removed outlier: 4.769A 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: 3.841A 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: 3.602A pdb=" N TYR d 9 " --> pdb=" O HIS d 5 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS d 10 " --> pdb=" O PHE d 6 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU d 11 " --> pdb=" O THR d 7 " (cutoff:3.500A) removed outlier: 3.533A 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 'd' and resid 395 through 399 removed outlier: 3.641A pdb=" N LEU d 399 " --> pdb=" O PRO d 396 " (cutoff:3.500A) Processing helix chain 'e' and resid 5 through 12 Processing helix chain 'e' and resid 352 through 360 removed outlier: 3.585A pdb=" N TYR e 360 " --> pdb=" O TYR e 356 " (cutoff:3.500A) Processing helix chain 'e' and resid 360 through 392 removed outlier: 3.983A pdb=" N ILE e 365 " --> pdb=" O PRO e 361 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N ILE e 366 " --> pdb=" O LEU e 362 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU e 392 " --> pdb=" O ARG e 388 " (cutoff:3.500A) Processing helix chain 'e' and resid 394 through 400 removed outlier: 3.564A pdb=" N ALA e 400 " --> pdb=" O PRO e 396 " (cutoff:3.500A) Processing helix chain 'e' and resid 405 through 411 removed outlier: 3.726A pdb=" N LEU e 409 " --> pdb=" O VAL e 405 " (cutoff:3.500A) Processing helix chain 'e' and resid 412 through 414 No H-bonds generated for 'chain 'e' and resid 412 through 414' Processing sheet with id=AA1, first strand: chain '1' and resid 4 through 5 Processing sheet with id=AA2, first strand: chain '1' and resid 10 through 12 removed outlier: 6.672A pdb=" N ARG 1 38 " --> pdb=" O TRP 1 47 " (cutoff:3.500A) removed outlier: 5.622A pdb=" N TRP 1 47 " --> pdb=" O ARG 1 38 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 102 through 103 Processing sheet with id=AA4, first strand: chain '1' and resid 135 through 139 removed outlier: 3.659A pdb=" N ASP 1 159 " --> pdb=" O TYR 1 191 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N TYR 1 191 " --> pdb=" O ASP 1 159 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '1' and resid 135 through 139 removed outlier: 3.659A pdb=" N ASP 1 159 " --> pdb=" O TYR 1 191 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N TYR 1 191 " --> pdb=" O ASP 1 159 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '1' and resid 165 through 169 removed outlier: 3.665A pdb=" N THR 1 220 " --> pdb=" O HIS 1 215 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '2' and resid 6 through 7 Processing sheet with id=AA8, first strand: chain '2' and resid 10 through 13 removed outlier: 3.941A pdb=" N GLY 2 90 " --> pdb=" O LEU 2 110 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N LEU 2 39 " --> pdb=" O TYR 2 55 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N TYR 2 55 " --> pdb=" O LEU 2 39 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N TRP 2 41 " --> pdb=" O LEU 2 53 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '2' and resid 10 through 13 removed outlier: 3.941A pdb=" N GLY 2 90 " --> pdb=" O LEU 2 110 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '2' and resid 120 through 124 removed outlier: 5.616A pdb=" N TYR 2 179 " --> pdb=" O ASN 2 144 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '2' and resid 155 through 156 Processing sheet with id=AB3, first strand: chain 'A' and resid 2 through 8 Processing sheet with id=AB4, first strand: chain 'A' and resid 18 through 19 removed outlier: 3.518A pdb=" N VAL A 19 " --> pdb=" O VAL A 27 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 31 through 37 removed outlier: 6.559A pdb=" N MET A 132 " --> pdb=" O VAL A 34 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N THR A 36 " --> pdb=" O GLN A 130 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N GLN A 130 " --> pdb=" O THR A 36 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 42 through 48 removed outlier: 6.027A pdb=" N LEU A 44 " --> pdb=" O LYS A 123 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N LYS A 123 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N TYR A 46 " --> pdb=" O ALA A 121 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 51 through 54 Processing sheet with id=AB8, first strand: chain 'A' and resid 51 through 54 Processing sheet with id=AB9, first strand: chain 'A' and resid 204 through 205 Processing sheet with id=AC1, first strand: chain 'A' and resid 221 through 222 removed outlier: 3.561A pdb=" N LYS A 221 " --> pdb=" O THR A 235 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 261 through 263 Processing sheet with id=AC3, 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: 7.645A pdb=" N ALA A 320 " --> pdb=" O CYS A 302 " (cutoff:3.500A) removed outlier: 5.047A pdb=" N ILE A 304 " --> pdb=" O THR A 318 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N THR A 318 " --> pdb=" O ILE A 304 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU A 306 " --> pdb=" O ILE A 316 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 344 through 347 Processing sheet with id=AC5, first strand: chain 'B' and resid 3 through 8 Processing sheet with id=AC6, first strand: chain 'B' and resid 18 through 19 Processing sheet with id=AC7, first strand: chain 'B' and resid 32 through 37 removed outlier: 3.899A pdb=" N VAL B 34 " --> pdb=" O MET B 132 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N MET B 132 " --> pdb=" O VAL B 34 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N THR B 36 " --> pdb=" O GLN B 130 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLN B 130 " --> pdb=" O THR B 36 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 42 through 48 removed outlier: 7.140A pdb=" N ALA B 121 " --> pdb=" O GLU B 45 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ILE B 47 " --> pdb=" O ALA B 119 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ALA B 119 " --> pdb=" O ILE B 47 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 51 through 52 Processing sheet with id=AD1, first strand: chain 'B' and resid 59 through 61 Processing sheet with id=AD2, first strand: chain 'B' and resid 204 through 206 Processing sheet with id=AD3, first strand: chain 'B' and resid 221 through 222 Processing sheet with id=AD4, first strand: chain 'B' and resid 261 through 263 Processing sheet with id=AD5, first strand: chain 'B' and resid 302 through 307 removed outlier: 7.477A pdb=" N ILE B 316 " --> pdb=" O THR B 305 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 327 through 330 removed outlier: 3.621A pdb=" N GLY B 327 " --> pdb=" O LEU B 347 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU B 347 " --> pdb=" O GLY B 327 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 367 through 370 Processing sheet with id=AD8, first strand: chain 'C' and resid 1 through 5 Processing sheet with id=AD9, first strand: chain 'C' and resid 15 through 16 Processing sheet with id=AE1, first strand: chain 'C' and resid 30 through 34 removed outlier: 4.337A pdb=" N ASN C 32 " --> pdb=" O MET C 129 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 38 through 44 removed outlier: 7.243A pdb=" N ALA C 118 " --> pdb=" O GLU C 42 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 48 through 51 removed outlier: 3.538A pdb=" N GLN C 76 " --> pdb=" O SER C 101 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ALA C 103 " --> pdb=" O GLN C 74 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN C 74 " --> pdb=" O ALA C 103 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 84 through 85 Processing sheet with id=AE5, first strand: chain 'C' and resid 201 through 203 Processing sheet with id=AE6, first strand: chain 'C' and resid 218 through 219 Processing sheet with id=AE7, first strand: chain 'C' and resid 258 through 260 Processing sheet with id=AE8, first strand: chain 'C' and resid 298 through 303 removed outlier: 6.934A pdb=" N ILE C 313 " --> pdb=" O THR C 302 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N VAL C 316 " --> pdb=" O PHE C 350 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 341 through 344 Processing sheet with id=AF1, first strand: chain 'D' and resid 3 through 8 removed outlier: 3.596A pdb=" N ILE D 281 " --> pdb=" O HIS D 3 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'D' and resid 15 through 19 removed outlier: 3.504A pdb=" N VAL D 27 " --> pdb=" O VAL D 19 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid 36 through 37 Processing sheet with id=AF4, first strand: chain 'D' and resid 44 through 48 removed outlier: 7.314A pdb=" N ALA D 121 " --> pdb=" O GLU D 45 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N ILE D 47 " --> pdb=" O ALA D 119 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N ALA D 119 " --> pdb=" O ILE D 47 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'D' and resid 51 through 52 Processing sheet with id=AF6, first strand: chain 'D' and resid 59 through 61 Processing sheet with id=AF7, first strand: chain 'D' and resid 204 through 205 Processing sheet with id=AF8, first strand: chain 'D' and resid 221 through 222 Processing sheet with id=AF9, first strand: chain 'D' and resid 261 through 262 Processing sheet with id=AG1, first strand: chain 'D' and resid 301 through 306 removed outlier: 3.679A pdb=" N GLU D 301 " --> pdb=" O ALA D 320 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N ILE D 316 " --> pdb=" O THR D 305 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ALA D 317 " --> pdb=" O PHE D 355 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N PHE D 355 " --> pdb=" O ALA D 317 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'D' and resid 344 through 347 removed outlier: 3.511A pdb=" N VAL D 345 " --> pdb=" O CYS D 329 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'D' and resid 365 through 367 removed outlier: 3.669A pdb=" N PHE D 366 " --> pdb=" O CYS D 377 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'E' and resid 2 through 8 removed outlier: 3.570A pdb=" N ILE E 281 " --> pdb=" O HIS E 3 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'E' and resid 15 through 19 removed outlier: 5.368A pdb=" N LEU E 33 " --> pdb=" O ASN E 134 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ASN E 134 " --> pdb=" O LEU E 33 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ASN E 35 " --> pdb=" O MET E 132 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'E' and resid 41 through 48 removed outlier: 7.110A pdb=" N ALA E 121 " --> pdb=" O GLU E 45 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ILE E 47 " --> pdb=" O ALA E 119 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ALA E 119 " --> pdb=" O ILE E 47 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'E' and resid 51 through 54 Processing sheet with id=AG8, first strand: chain 'E' and resid 51 through 54 Processing sheet with id=AG9, first strand: chain 'E' and resid 204 through 205 Processing sheet with id=AH1, first strand: chain 'E' and resid 221 through 222 Processing sheet with id=AH2, first strand: chain 'E' and resid 261 through 263 removed outlier: 4.258A pdb=" N ARG E 268 " --> pdb=" O ALA E 263 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'E' and resid 301 through 306 removed outlier: 3.746A pdb=" N GLU E 301 " --> pdb=" O ALA E 320 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE E 316 " --> pdb=" O THR E 305 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA E 317 " --> pdb=" O PHE E 355 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'E' and resid 344 through 347 removed outlier: 3.718A pdb=" N VAL E 345 " --> pdb=" O CYS E 329 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N PHE E 366 " --> pdb=" O CYS E 377 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'P' and resid 132 through 133 removed outlier: 5.136A pdb=" N VAL P 122 " --> pdb=" O LEU P 118 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU P 118 " --> pdb=" O VAL P 122 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLY P 124 " --> pdb=" O ILE P 116 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'P' and resid 191 through 193 removed outlier: 3.874A pdb=" N LEU P 217 " --> pdb=" O ASN P 187 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ALA P 225 " --> pdb=" O ILE P 216 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N ASP P 218 " --> pdb=" O VAL P 223 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N VAL P 223 " --> pdb=" O ASP P 218 " (cutoff:3.500A) removed outlier: 8.841A pdb=" N VAL P 224 " --> pdb=" O TRP P 244 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N TRP P 244 " --> pdb=" O VAL P 224 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N SER P 240 " --> pdb=" O LEU P 228 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ARG P 236 " --> pdb=" O GLU P 233 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'P' and resid 200 through 203 removed outlier: 4.349A pdb=" N PHE P 200 " --> pdb=" O LEU P 239 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'Q' and resid 121 through 126 removed outlier: 5.286A pdb=" N VAL Q 122 " --> pdb=" O LEU Q 118 " (cutoff:3.500A) removed outlier: 5.874A pdb=" N LEU Q 118 " --> pdb=" O VAL Q 122 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'Q' and resid 135 through 136 removed outlier: 4.093A pdb=" N LYS Q 135 " --> pdb=" O GLU Q 162 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'Q' and resid 186 through 188 Processing sheet with id=AI2, first strand: chain 'Q' and resid 201 through 203 Processing sheet with id=AI3, first strand: chain 'Q' and resid 215 through 217 removed outlier: 6.684A pdb=" N ILE Q 216 " --> pdb=" O VAL Q 224 " (cutoff:3.500A) removed outlier: 8.741A pdb=" N VAL Q 224 " --> pdb=" O TRP Q 244 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N TRP Q 244 " --> pdb=" O VAL Q 224 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'R' and resid 121 through 127 removed outlier: 5.317A pdb=" N VAL R 122 " --> pdb=" O LEU R 118 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N LEU R 118 " --> pdb=" O VAL R 122 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLY R 124 " --> pdb=" O ILE R 116 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'R' and resid 135 through 136 removed outlier: 3.521A pdb=" N LYS R 135 " --> pdb=" O GLU R 162 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU R 161 " --> pdb=" O ALA R 156 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'R' and resid 184 through 188 removed outlier: 3.911A pdb=" N GLY R 184 " --> pdb=" O TYR R 195 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'R' and resid 200 through 203 removed outlier: 4.175A pdb=" N PHE R 200 " --> pdb=" O LEU R 239 " (cutoff:3.500A) removed outlier: 7.875A pdb=" N ARG R 236 " --> pdb=" O ASN R 232 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N ASN R 232 " --> pdb=" O ARG R 236 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ALA R 238 " --> pdb=" O GLY R 230 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLY R 230 " --> pdb=" O ALA R 238 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N SER R 240 " --> pdb=" O LEU R 228 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N TRP R 244 " --> pdb=" O VAL R 224 " (cutoff:3.500A) removed outlier: 8.827A pdb=" N VAL R 224 " --> pdb=" O TRP R 244 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA R 225 " --> pdb=" O ILE R 216 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'R' and resid 200 through 203 removed outlier: 4.175A pdb=" N PHE R 200 " --> pdb=" O LEU R 239 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N VAL R 249 " --> pdb=" O ASN R 245 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'S' and resid 132 through 134 removed outlier: 3.928A pdb=" N CYS S 127 " --> pdb=" O PHE S 134 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N VAL S 122 " --> pdb=" O LEU S 118 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N LEU S 118 " --> pdb=" O VAL S 122 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLY S 124 " --> pdb=" O ILE S 116 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'S' and resid 155 through 156 Processing sheet with id=AJ2, first strand: chain 'S' and resid 186 through 188 Processing sheet with id=AJ3, first strand: chain 'S' and resid 200 through 202 removed outlier: 4.153A pdb=" N PHE S 200 " --> pdb=" O LEU S 239 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ARG S 236 " --> pdb=" O GLU S 233 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'S' and resid 215 through 217 removed outlier: 6.741A pdb=" N ILE S 216 " --> pdb=" O VAL S 224 " (cutoff:3.500A) removed outlier: 8.314A pdb=" N VAL S 224 " --> pdb=" O TRP S 244 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N TRP S 244 " --> pdb=" O VAL S 224 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'T' and resid 132 through 134 removed outlier: 4.192A pdb=" N VAL T 129 " --> pdb=" O ARG T 132 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N CYS T 127 " --> pdb=" O PHE T 134 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N VAL T 122 " --> pdb=" O LEU T 118 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N LEU T 118 " --> pdb=" O VAL T 122 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLY T 124 " --> pdb=" O ILE T 116 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'T' and resid 186 through 187 Processing sheet with id=AJ7, first strand: chain 'T' and resid 200 through 202 removed outlier: 4.294A pdb=" N PHE T 200 " --> pdb=" O LEU T 239 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'T' and resid 215 through 217 removed outlier: 4.141A pdb=" N ALA T 225 " --> pdb=" O ILE T 216 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N VAL T 224 " --> pdb=" O TRP T 244 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N TRP T 244 " --> pdb=" O VAL T 224 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'a' and resid 17 through 22 removed outlier: 4.211A pdb=" N ASN a 21 " --> pdb=" O SER a 25 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N SER a 25 " --> pdb=" O ASN a 21 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'a' and resid 72 through 77 removed outlier: 3.655A pdb=" N PHE a 67 " --> pdb=" O LYS a 74 " (cutoff:3.500A) removed outlier: 3.595A 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: 10.254A pdb=" N SER a 50 " --> pdb=" O MET a 68 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N TYR a 97 " --> pdb=" O THR a 49 " (cutoff:3.500A) removed outlier: 9.071A pdb=" N ALA a 51 " --> pdb=" O HIS a 95 " (cutoff:3.500A) removed outlier: 7.689A pdb=" N HIS a 95 " --> pdb=" O ALA a 51 " (cutoff:3.500A) removed outlier: 9.432A pdb=" N PHE a 53 " --> pdb=" O SER a 93 " (cutoff:3.500A) removed outlier: 11.727A pdb=" N SER a 93 " --> pdb=" O PHE a 53 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'a' and resid 82 through 84 removed outlier: 3.913A pdb=" N THR a 108 " --> pdb=" O HIS a 126 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N HIS a 126 " --> pdb=" O THR a 108 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N THR a 110 " --> pdb=" O VAL a 124 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N VAL a 124 " --> pdb=" O THR a 110 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N GLY a 112 " --> pdb=" O CYS a 122 " (cutoff:3.500A) removed outlier: 7.301A pdb=" N CYS a 122 " --> pdb=" O GLY a 112 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'a' and resid 146 through 149 Processing sheet with id=AK4, first strand: chain 'a' and resid 152 through 153 Processing sheet with id=AK5, first strand: chain 'a' and resid 234 through 235 Processing sheet with id=AK6, first strand: chain 'a' and resid 179 through 180 Processing sheet with id=AK7, first strand: chain 'a' and resid 194 through 195 removed outlier: 4.165A pdb=" N GLN a 194 " --> pdb=" O ILE a 228 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'a' and resid 198 through 199 removed outlier: 3.688A pdb=" N TYR a 198 " --> pdb=" O ARG a 224 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'a' and resid 272 through 276 removed outlier: 3.715A pdb=" N ILE a 281 " --> pdb=" O GLU a 274 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'a' and resid 306 through 308 removed outlier: 3.884A pdb=" N GLN a 306 " --> pdb=" O LEU a 292 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU a 292 " --> pdb=" O GLN a 306 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'b' and resid 17 through 22 removed outlier: 4.428A pdb=" N ASN b 21 " --> pdb=" O SER b 25 " (cutoff:3.500A) removed outlier: 5.709A pdb=" N SER b 25 " --> pdb=" O ASN b 21 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'b' and resid 72 through 76 removed outlier: 3.800A pdb=" N MET b 52 " --> pdb=" O SER b 66 " (cutoff:3.500A) removed outlier: 7.312A pdb=" N MET b 68 " --> pdb=" O SER b 50 " (cutoff:3.500A) removed outlier: 10.317A pdb=" N SER b 50 " --> pdb=" O MET b 68 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N TYR b 97 " --> pdb=" O THR b 49 " (cutoff:3.500A) removed outlier: 9.328A pdb=" N ALA b 51 " --> pdb=" O HIS b 95 " (cutoff:3.500A) removed outlier: 8.024A pdb=" N HIS b 95 " --> pdb=" O ALA b 51 " (cutoff:3.500A) removed outlier: 9.904A pdb=" N PHE b 53 " --> pdb=" O SER b 93 " (cutoff:3.500A) removed outlier: 10.899A pdb=" N SER b 93 " --> pdb=" O PHE b 53 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'b' and resid 82 through 84 removed outlier: 4.805A pdb=" N ASP b 107 " --> pdb=" O HIS b 126 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'b' and resid 146 through 153 Processing sheet with id=AL6, first strand: chain 'b' and resid 166 through 167 Processing sheet with id=AL7, first strand: chain 'b' and resid 172 through 173 removed outlier: 3.668A pdb=" N GLN b 194 " --> pdb=" O ILE b 228 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'b' and resid 178 through 180 Processing sheet with id=AL9, first strand: chain 'b' and resid 272 through 276 removed outlier: 3.753A pdb=" N HIS b 283 " --> pdb=" O LEU b 272 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'b' and resid 304 through 308 removed outlier: 3.804A pdb=" N THR b 304 " --> pdb=" O THR b 294 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'c' and resid 17 through 19 removed outlier: 3.505A pdb=" N ALA c 17 " --> pdb=" O SER c 29 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'c' and resid 33 through 37 removed outlier: 8.752A 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: 5.122A pdb=" N GLU c 35 " --> pdb=" O GLN c 48 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLN c 48 " --> pdb=" O GLU c 35 " (cutoff:3.500A) removed outlier: 10.195A pdb=" N SER c 50 " --> pdb=" O MET c 68 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N MET c 68 " --> pdb=" O SER c 50 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N PHE c 67 " --> pdb=" O LYS c 74 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N THR c 72 " --> pdb=" O ASN c 69 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'c' and resid 33 through 37 removed outlier: 8.752A 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: 5.122A pdb=" N GLU c 35 " --> pdb=" O GLN c 48 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLN c 48 " --> pdb=" O GLU c 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ILE c 47 " --> pdb=" O ILE c 99 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N TYR c 97 " --> pdb=" O THR c 49 " (cutoff:3.500A) removed outlier: 9.459A pdb=" N ALA c 51 " --> pdb=" O HIS c 95 " (cutoff:3.500A) removed outlier: 8.403A pdb=" N HIS c 95 " --> pdb=" O ALA c 51 " (cutoff:3.500A) removed outlier: 9.353A pdb=" N PHE c 53 " --> pdb=" O SER c 93 " (cutoff:3.500A) removed outlier: 11.306A pdb=" N SER c 93 " --> pdb=" O PHE c 53 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'c' and resid 82 through 84 removed outlier: 4.188A pdb=" N ASP c 107 " --> pdb=" O HIS c 126 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'c' and resid 146 through 153 Processing sheet with id=AM7, first strand: chain 'c' and resid 163 through 164 Processing sheet with id=AM8, first strand: chain 'c' and resid 166 through 167 Processing sheet with id=AM9, first strand: chain 'c' and resid 172 through 173 Processing sheet with id=AN1, first strand: chain 'c' and resid 178 through 180 Processing sheet with id=AN2, first strand: chain 'c' and resid 272 through 276 Processing sheet with id=AN3, first strand: chain 'c' and resid 304 through 308 Processing sheet with id=AN4, first strand: chain 'd' and resid 17 through 22 removed outlier: 4.094A pdb=" N ASN d 21 " --> pdb=" O SER d 25 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N SER d 25 " --> pdb=" O ASN d 21 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'd' and resid 33 through 37 removed outlier: 3.557A pdb=" N GLN d 48 " --> pdb=" O GLU d 34 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL d 36 " --> pdb=" O ARG d 46 " (cutoff:3.500A) removed outlier: 6.938A 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: 7.678A pdb=" N HIS d 95 " --> pdb=" O ALA d 51 " (cutoff:3.500A) removed outlier: 9.672A pdb=" N PHE d 53 " --> pdb=" O SER d 93 " (cutoff:3.500A) removed outlier: 11.031A pdb=" N SER d 93 " --> pdb=" O PHE d 53 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'd' and resid 64 through 67 Processing sheet with id=AN7, first strand: chain 'd' and resid 82 through 84 removed outlier: 4.642A pdb=" N ASP d 107 " --> pdb=" O HIS d 126 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N HIS d 126 " --> pdb=" O ASP d 107 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'd' and resid 147 through 153 Processing sheet with id=AN9, first strand: chain 'd' and resid 163 through 164 Processing sheet with id=AO1, first strand: chain 'd' and resid 197 through 198 removed outlier: 4.010A pdb=" N TYR d 198 " --> pdb=" O ARG d 224 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'd' and resid 272 through 273 removed outlier: 3.517A pdb=" N PHE d 316 " --> pdb=" O LEU d 280 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'd' and resid 304 through 308 removed outlier: 3.650A pdb=" N GLN d 306 " --> pdb=" O LEU d 292 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG d 295 " --> pdb=" O GLU d 324 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'd' and resid 410 through 411 Processing sheet with id=AO5, first strand: chain 'e' and resid 17 through 22 removed outlier: 3.881A pdb=" N CYS e 27 " --> pdb=" O CYS e 19 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N ASN e 21 " --> pdb=" O SER e 25 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N SER e 25 " --> pdb=" O ASN e 21 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'e' and resid 72 through 77 removed outlier: 4.093A pdb=" N MET e 52 " --> pdb=" O SER e 66 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N MET e 68 " --> pdb=" O SER e 50 " (cutoff:3.500A) removed outlier: 11.748A pdb=" N SER e 50 " --> pdb=" O MET e 68 " (cutoff:3.500A) removed outlier: 10.340A pdb=" N ILE e 47 " --> pdb=" O GLN e 102 " (cutoff:3.500A) removed outlier: 10.757A pdb=" N GLN e 102 " --> pdb=" O ILE e 47 " (cutoff:3.500A) removed outlier: 11.497A pdb=" N THR e 49 " --> pdb=" O LEU e 100 " (cutoff:3.500A) removed outlier: 10.923A pdb=" N LEU e 100 " --> pdb=" O THR e 49 " (cutoff:3.500A) removed outlier: 8.502A pdb=" N ALA e 51 " --> pdb=" O TYR e 98 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N TYR e 98 " --> pdb=" O ALA e 51 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'e' and resid 82 through 84 Processing sheet with id=AO8, first strand: chain 'e' and resid 146 through 153 Processing sheet with id=AO9, first strand: chain 'e' and resid 234 through 235 Processing sheet with id=AP1, first strand: chain 'e' and resid 172 through 173 removed outlier: 4.236A pdb=" N GLN e 194 " --> pdb=" O ILE e 228 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'e' and resid 178 through 179 removed outlier: 3.557A pdb=" N SER e 179 " --> pdb=" O LYS e 186 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'e' and resid 272 through 276 removed outlier: 3.829A pdb=" N THR e 279 " --> pdb=" O LYS e 276 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N VAL e 314 " --> pdb=" O LEU e 282 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'e' and resid 304 through 308 1259 hydrogen bonds defined for protein. 3030 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: 10.42 Time building geometry restraints manager: 4.84 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 7207 1.31 - 1.44: 11152 1.44 - 1.57: 23749 1.57 - 1.70: 2 1.70 - 1.83: 320 Bond restraints: 42430 Sorted by residual: bond pdb=" CB THR S 174 " pdb=" OG1 THR S 174 " ideal model delta sigma weight residual 1.433 1.355 0.078 1.60e-02 3.91e+03 2.39e+01 bond pdb=" N ASN b 344 " pdb=" CA ASN b 344 " ideal model delta sigma weight residual 1.458 1.492 -0.035 7.40e-03 1.83e+04 2.19e+01 bond pdb=" CZ ARG e 295 " pdb=" NH2 ARG e 295 " ideal model delta sigma weight residual 1.330 1.270 0.060 1.30e-02 5.92e+03 2.17e+01 bond pdb=" CB THR E 359 " pdb=" OG1 THR E 359 " ideal model delta sigma weight residual 1.433 1.361 0.072 1.60e-02 3.91e+03 2.00e+01 bond pdb=" NE ARG B 110 " pdb=" CZ ARG B 110 " ideal model delta sigma weight residual 1.326 1.279 0.047 1.10e-02 8.26e+03 1.86e+01 ... (remaining 42425 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.43: 50531 2.43 - 4.86: 6487 4.86 - 7.29: 565 7.29 - 9.72: 45 9.72 - 12.15: 5 Bond angle restraints: 57633 Sorted by residual: angle pdb=" N TYR T 177 " pdb=" CA TYR T 177 " pdb=" CB TYR T 177 " ideal model delta sigma weight residual 111.31 101.55 9.76 1.67e+00 3.59e-01 3.41e+01 angle pdb=" O PRO e 149 " pdb=" C PRO e 149 " pdb=" N CYS e 150 " ideal model delta sigma weight residual 123.01 115.81 7.20 1.24e+00 6.50e-01 3.37e+01 angle pdb=" C PRO S 167 " pdb=" N GLN S 168 " pdb=" CA GLN S 168 " ideal model delta sigma weight residual 121.66 131.87 -10.21 1.76e+00 3.23e-01 3.36e+01 angle pdb=" CA PRO e 149 " pdb=" C PRO e 149 " pdb=" N CYS e 150 " ideal model delta sigma weight residual 115.33 122.75 -7.42 1.28e+00 6.10e-01 3.36e+01 angle pdb=" OE1 GLN P 194 " pdb=" CD GLN P 194 " pdb=" NE2 GLN P 194 " ideal model delta sigma weight residual 122.60 116.88 5.72 1.00e+00 1.00e+00 3.27e+01 ... (remaining 57628 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.27: 23570 21.27 - 42.55: 1215 42.55 - 63.82: 215 63.82 - 85.09: 44 85.09 - 106.37: 22 Dihedral angle restraints: 25066 sinusoidal: 9932 harmonic: 15134 Sorted by residual: dihedral pdb=" CD ARG e 37 " pdb=" NE ARG e 37 " pdb=" CZ ARG e 37 " pdb=" NH1 ARG e 37 " ideal model delta sinusoidal sigma weight residual 0.00 83.72 -83.72 1 1.00e+01 1.00e-02 8.55e+01 dihedral pdb=" C GLN d 404 " pdb=" N GLN d 404 " pdb=" CA GLN d 404 " pdb=" CB GLN d 404 " ideal model delta harmonic sigma weight residual -122.60 -137.54 14.94 0 2.50e+00 1.60e-01 3.57e+01 dihedral pdb=" CA LYS S 155 " pdb=" C LYS S 155 " pdb=" N ALA S 156 " pdb=" CA ALA S 156 " ideal model delta harmonic sigma weight residual 180.00 150.43 29.57 0 5.00e+00 4.00e-02 3.50e+01 ... (remaining 25063 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.175: 5877 0.175 - 0.349: 330 0.349 - 0.523: 15 0.523 - 0.698: 2 0.698 - 0.872: 3 Chirality restraints: 6227 Sorted by residual: 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 -1.53 -0.87 2.00e-02 2.50e+03 1.90e+03 chirality pdb=" C1 BMA F 3 " pdb=" O4 NAG F 2 " pdb=" C2 BMA F 3 " pdb=" O5 BMA F 3 " both_signs ideal model delta sigma weight residual False -2.40 -1.53 -0.87 2.00e-02 2.50e+03 1.87e+03 chirality pdb=" C1 BMA X 3 " pdb=" O4 NAG X 2 " pdb=" C2 BMA X 3 " pdb=" O5 BMA X 3 " both_signs ideal model delta sigma weight residual False -2.40 -1.59 -0.81 2.00e-02 2.50e+03 1.66e+03 ... (remaining 6224 not shown) Planarity restraints: 7572 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG H 2 " -0.288 2.00e-02 2.50e+03 2.52e-01 7.91e+02 pdb=" C7 NAG H 2 " 0.055 2.00e-02 2.50e+03 pdb=" C8 NAG H 2 " -0.027 2.00e-02 2.50e+03 pdb=" N2 NAG H 2 " 0.443 2.00e-02 2.50e+03 pdb=" O7 NAG H 2 " -0.183 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG F 2 " 0.288 2.00e-02 2.50e+03 2.51e-01 7.89e+02 pdb=" C7 NAG F 2 " -0.055 2.00e-02 2.50e+03 pdb=" C8 NAG F 2 " 0.027 2.00e-02 2.50e+03 pdb=" N2 NAG F 2 " -0.442 2.00e-02 2.50e+03 pdb=" O7 NAG F 2 " 0.183 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG G 1 " 0.255 2.00e-02 2.50e+03 2.18e-01 5.93e+02 pdb=" C7 NAG G 1 " -0.061 2.00e-02 2.50e+03 pdb=" C8 NAG G 1 " 0.160 2.00e-02 2.50e+03 pdb=" N2 NAG G 1 " -0.377 2.00e-02 2.50e+03 pdb=" O7 NAG G 1 " 0.024 2.00e-02 2.50e+03 ... (remaining 7569 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 713 2.67 - 3.23: 39850 3.23 - 3.78: 60703 3.78 - 4.34: 80531 4.34 - 4.90: 128476 Nonbonded interactions: 310273 Sorted by model distance: nonbonded pdb=" OG1 THR D 208 " pdb=" OG SER D 211 " model vdw 2.112 3.040 nonbonded pdb=" OG SER B 57 " pdb=" O LEU b 240 " model vdw 2.132 3.040 nonbonded pdb=" OG1 THR A 136 " pdb=" C SER A 141 " model vdw 2.168 3.270 nonbonded pdb=" O VAL b 185 " pdb=" OG1 THR b 214 " model vdw 2.182 3.040 nonbonded pdb=" OG SER A 404 " pdb=" OH TYR a 356 " model vdw 2.188 3.040 ... (remaining 310268 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' and resid 1 through 437) selection = chain 'E' } ncs_group { reference = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'X' } 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) selection = (chain 'T' and resid 103 through 261) } ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.290 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: 0.040 Extract box with map and model: 0.620 Check model and map are aligned: 0.110 Set scattering table: 0.090 Process input model: 38.910 Find NCS groups from input model: 0.720 Set up NCS constraints: 0.130 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 43.270 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7176 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 : 0.010 0.107 42516 Z= 0.650 Angle : 1.558 18.442 57821 Z= 1.021 Chirality : 0.089 0.872 6227 Planarity : 0.015 0.484 7564 Dihedral : 13.548 106.368 15458 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 6.78 Ramachandran Plot: Outliers : 0.64 % Allowed : 9.24 % Favored : 90.13 % Rotamer: Outliers : 6.35 % Allowed : 8.98 % Favored : 84.68 % Cbeta Deviations : 0.40 % Peptide Plane: Cis-proline : 2.93 % 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: -2.32 (0.11), residues: 5499 helix: 0.04 (0.27), residues: 448 sheet: -1.31 (0.14), residues: 1337 loop : -1.93 (0.10), residues: 3714 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARG E 246 TYR 0.120 0.013 TYR B 309 PHE 0.092 0.007 PHE b 53 TRP 0.210 0.015 TRP C 241 HIS 0.057 0.003 HIS A 118 Details of bonding type rmsd/Z covalent geometry : bond 0.01046 / 0.65 (42430) covalent geometry : angle 1.54391 / 1.02 (57633) SS BOND : bond 0.00832 / 0.62 ( 70) SS BOND : angle 1.60059 / 1.24 ( 140) hydrogen bonds : bond 0.21389 / 16.49 ( 1226) hydrogen bonds : angle 9.74374 / 7.17 ( 3030) link_BETA1-4 : bond 0.04389 / 3.03 ( 8) link_BETA1-4 : angle 9.74725 / 7.26 ( 24) link_NAG-ASN : bond 0.00974 / 0.71 ( 8) link_NAG-ASN : angle 3.89225 / 3.25 ( 24) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2378 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 275 poor density : 2103 time to evaluate : 1.772 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: A 39 ILE cc_start: 0.8245 (mm) cc_final: 0.7843 (mm) REVERT: A 43 ASN cc_start: 0.8697 (t0) cc_final: 0.7962 (p0) REVERT: A 44 LEU cc_start: 0.9043 (tp) cc_final: 0.8363 (tp) REVERT: A 45 GLU cc_start: 0.7519 (mm-30) cc_final: 0.6537 (mm-30) REVERT: A 52 LYS cc_start: 0.8727 (ttpt) cc_final: 0.8094 (ptpt) REVERT: A 59 VAL cc_start: 0.8469 (t) cc_final: 0.7950 (t) REVERT: A 157 ILE cc_start: 0.7640 (mm) cc_final: 0.7307 (tp) REVERT: A 162 LEU cc_start: 0.7305 (mt) cc_final: 0.6785 (mt) REVERT: A 187 ASN cc_start: 0.8254 (p0) cc_final: 0.8013 (p0) REVERT: A 205 GLN cc_start: 0.7480 (mt0) cc_final: 0.6844 (mt0) REVERT: A 229 ILE cc_start: 0.8709 (tt) cc_final: 0.8376 (tt) REVERT: A 252 LEU cc_start: 0.8455 (mt) cc_final: 0.8066 (mt) REVERT: A 270 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7034 (mt-10) REVERT: A 303 LYS cc_start: 0.8366 (OUTLIER) cc_final: 0.7935 (tmmm) REVERT: A 335 SER cc_start: 0.9196 (m) cc_final: 0.8950 (t) REVERT: A 340 ILE cc_start: 0.7264 (OUTLIER) cc_final: 0.6769 (tp) REVERT: A 367 LYS cc_start: 0.8220 (ptmt) cc_final: 0.7746 (ptmt) REVERT: B 11 VAL cc_start: 0.8343 (OUTLIER) cc_final: 0.7671 (p) REVERT: B 71 LYS cc_start: 0.8466 (ttmt) cc_final: 0.7654 (mmmt) REVERT: B 81 PHE cc_start: 0.8902 (m-80) cc_final: 0.7959 (m-10) REVERT: B 88 MET cc_start: 0.7319 (tpt) cc_final: 0.6964 (tpt) REVERT: B 89 TRP cc_start: 0.7779 (t60) cc_final: 0.7084 (t60) REVERT: B 107 TYR cc_start: 0.7866 (p90) cc_final: 0.7508 (p90) REVERT: B 109 GLU cc_start: 0.7643 (mm-30) cc_final: 0.6994 (mm-30) REVERT: B 118 HIS cc_start: 0.8288 (p-80) cc_final: 0.7862 (p-80) REVERT: B 123 LYS cc_start: 0.8123 (mtpp) cc_final: 0.7499 (mtpp) REVERT: B 130 GLN cc_start: 0.7077 (mm-40) cc_final: 0.6691 (mm110) REVERT: B 150 ASN cc_start: 0.8802 (m110) cc_final: 0.8287 (m110) REVERT: B 171 TRP cc_start: 0.4666 (OUTLIER) cc_final: 0.4378 (p90) REVERT: B 185 VAL cc_start: 0.8707 (OUTLIER) cc_final: 0.8475 (p) REVERT: B 186 TYR cc_start: 0.7432 (m-80) cc_final: 0.7097 (m-80) REVERT: B 188 TYR cc_start: 0.6965 (t80) cc_final: 0.6519 (t80) REVERT: B 197 LYS cc_start: 0.8237 (mtpt) cc_final: 0.7994 (mtpt) REVERT: B 221 LYS cc_start: 0.7715 (tptm) cc_final: 0.7362 (tmtt) REVERT: B 222 LEU cc_start: 0.8506 (mm) cc_final: 0.7772 (mm) REVERT: B 254 ASP cc_start: 0.7280 (m-30) cc_final: 0.6971 (t0) REVERT: B 262 ILE cc_start: 0.7272 (mt) cc_final: 0.6484 (mt) REVERT: B 270 GLU cc_start: 0.7494 (pt0) cc_final: 0.6558 (mp0) REVERT: B 297 VAL cc_start: 0.9034 (m) cc_final: 0.8696 (p) REVERT: B 355 PHE cc_start: 0.9205 (p90) cc_final: 0.8933 (p90) REVERT: B 363 HIS cc_start: 0.7313 (t70) cc_final: 0.7084 (t70) REVERT: B 392 PRO cc_start: 0.7172 (Cg_endo) cc_final: 0.6650 (Cg_exo) REVERT: B 394 GLN cc_start: 0.7903 (pp30) cc_final: 0.7515 (pp30) REVERT: B 415 VAL cc_start: 0.8531 (m) cc_final: 0.7920 (p) REVERT: C 27 GLN cc_start: 0.8355 (OUTLIER) cc_final: 0.7836 (tp-100) REVERT: C 29 GLN cc_start: 0.7712 (tt0) cc_final: 0.6972 (tp40) REVERT: C 41 LEU cc_start: 0.9045 (tp) cc_final: 0.8707 (tp) REVERT: C 71 PRO cc_start: 0.8976 (Cg_exo) cc_final: 0.8539 (Cg_endo) REVERT: C 94 ASP cc_start: 0.8458 (p0) cc_final: 0.8072 (p0) REVERT: C 154 ILE cc_start: 0.8343 (mm) cc_final: 0.7846 (tp) REVERT: C 158 LYS cc_start: 0.7966 (mttt) cc_final: 0.7713 (mttt) REVERT: C 181 GLU cc_start: 0.7810 (pt0) cc_final: 0.7344 (pt0) REVERT: C 183 TYR cc_start: 0.6520 (m-80) cc_final: 0.5968 (m-80) REVERT: C 216 ASN cc_start: 0.7502 (t0) cc_final: 0.7035 (t0) REVERT: C 219 LEU cc_start: 0.8589 (mt) cc_final: 0.8257 (mt) REVERT: C 228 HIS cc_start: 0.6918 (p-80) cc_final: 0.6502 (p-80) REVERT: C 267 GLU cc_start: 0.7649 (mt-10) cc_final: 0.7236 (mt-10) REVERT: C 271 VAL cc_start: 0.7909 (p) cc_final: 0.7702 (p) REVERT: C 282 ASP cc_start: 0.7635 (p0) cc_final: 0.7363 (m-30) REVERT: C 285 PHE cc_start: 0.8318 (m-80) cc_final: 0.7878 (m-10) REVERT: C 318 TYR cc_start: 0.4107 (m-80) cc_final: 0.2749 (m-80) REVERT: C 319 LYS cc_start: 0.8932 (ttpt) cc_final: 0.8529 (tppt) REVERT: C 338 LYS cc_start: 0.7619 (OUTLIER) cc_final: 0.6934 (ttpp) REVERT: C 343 THR cc_start: 0.8884 (t) cc_final: 0.8680 (m) REVERT: C 344 LEU cc_start: 0.8560 (pt) cc_final: 0.6932 (tt) REVERT: C 350 PHE cc_start: 0.6909 (t80) cc_final: 0.6639 (t80) REVERT: C 359 ILE cc_start: 0.7538 (tp) cc_final: 0.7154 (tp) REVERT: C 377 ASP cc_start: 0.6792 (OUTLIER) cc_final: 0.6393 (m-30) REVERT: C 394 GLU cc_start: 0.7666 (tt0) cc_final: 0.6942 (tt0) REVERT: D 28 HIS cc_start: 0.6852 (t-170) cc_final: 0.6623 (t-170) REVERT: D 61 LYS cc_start: 0.7973 (tppp) cc_final: 0.7342 (ttmm) REVERT: D 70 SER cc_start: 0.9206 (m) cc_final: 0.8955 (t) REVERT: D 100 ASN cc_start: 0.7621 (OUTLIER) cc_final: 0.7322 (p0) REVERT: D 150 ASN cc_start: 0.7150 (m110) cc_final: 0.6937 (m110) REVERT: D 159 ASP cc_start: 0.6915 (m-30) cc_final: 0.6670 (m-30) REVERT: D 176 ASN cc_start: 0.8600 (t0) cc_final: 0.8310 (t0) REVERT: D 183 HIS cc_start: 0.8394 (t-90) cc_final: 0.7876 (t70) REVERT: D 197 LYS cc_start: 0.8332 (mtpt) cc_final: 0.8064 (mtpt) REVERT: D 217 ASN cc_start: 0.7312 (t0) cc_final: 0.6910 (t0) REVERT: D 219 ASN cc_start: 0.8698 (t0) cc_final: 0.7870 (t0) REVERT: D 221 LYS cc_start: 0.8119 (mmmm) cc_final: 0.7520 (mmmm) REVERT: D 254 ASP cc_start: 0.8394 (m-30) cc_final: 0.8041 (m-30) REVERT: D 268 ARG cc_start: 0.7890 (ptt180) cc_final: 0.7689 (ttp-110) REVERT: D 288 PHE cc_start: 0.7180 (m-10) cc_final: 0.6688 (m-10) REVERT: D 293 GLU cc_start: 0.8538 (OUTLIER) cc_final: 0.8290 (mp0) REVERT: D 332 HIS cc_start: 0.8720 (t70) cc_final: 0.8515 (t70) REVERT: D 344 ASP cc_start: 0.8769 (t0) cc_final: 0.8281 (t0) REVERT: D 353 PHE cc_start: 0.5943 (m-80) cc_final: 0.5459 (m-80) REVERT: D 382 LYS cc_start: 0.8957 (OUTLIER) cc_final: 0.8716 (mmtm) REVERT: D 385 LYS cc_start: 0.8302 (pttt) cc_final: 0.8021 (mtmm) REVERT: D 390 ASP cc_start: 0.8570 (p0) cc_final: 0.8236 (p0) REVERT: E 24 TYR cc_start: 0.6088 (OUTLIER) cc_final: 0.5366 (m-80) REVERT: E 33 LEU cc_start: 0.8420 (mp) cc_final: 0.8203 (mp) REVERT: E 35 ASN cc_start: 0.7150 (p0) cc_final: 0.6766 (p0) REVERT: E 46 TYR cc_start: 0.7823 (p90) cc_final: 0.7609 (p90) REVERT: E 71 LYS cc_start: 0.8152 (OUTLIER) cc_final: 0.7779 (mmtm) REVERT: E 120 LYS cc_start: 0.8258 (mttt) cc_final: 0.7950 (mtmm) REVERT: E 123 LYS cc_start: 0.8278 (mtmt) cc_final: 0.7815 (mtmt) REVERT: E 125 HIS cc_start: 0.7613 (m-70) cc_final: 0.7412 (m-70) REVERT: E 164 ILE cc_start: 0.7926 (pt) cc_final: 0.7646 (mm) REVERT: E 180 VAL cc_start: 0.8184 (t) cc_final: 0.7751 (t) REVERT: E 184 GLU cc_start: 0.7646 (mt-10) cc_final: 0.7068 (mt-10) REVERT: E 190 PHE cc_start: 0.7783 (p90) cc_final: 0.7422 (p90) REVERT: E 192 GLU cc_start: 0.7812 (mm-30) cc_final: 0.7610 (mm-30) REVERT: E 197 LYS cc_start: 0.7935 (mmmt) cc_final: 0.7373 (mmmt) REVERT: E 217 ASN cc_start: 0.7101 (t0) cc_final: 0.6734 (t0) REVERT: E 220 LEU cc_start: 0.7949 (tp) cc_final: 0.7200 (tp) REVERT: E 233 PRO cc_start: 0.7304 (Cg_endo) cc_final: 0.6985 (Cg_exo) REVERT: E 362 ILE cc_start: 0.7399 (mt) cc_final: 0.7126 (tp) REVERT: E 366 PHE cc_start: 0.8599 (p90) cc_final: 0.8366 (p90) REVERT: E 369 GLN cc_start: 0.8391 (tt0) cc_final: 0.8044 (tm-30) REVERT: E 370 VAL cc_start: 0.7857 (t) cc_final: 0.7598 (p) REVERT: E 380 ASP cc_start: 0.7148 (p0) cc_final: 0.6939 (p0) REVERT: E 403 ILE cc_start: 0.5494 (OUTLIER) cc_final: 0.5031 (pt) REVERT: P 104 MET cc_start: 0.4966 (ptt) cc_final: 0.4732 (ptt) REVERT: P 106 MET cc_start: 0.6107 (ttm) cc_final: 0.5754 (ttm) REVERT: P 132 ARG cc_start: 0.8032 (mtt90) cc_final: 0.7658 (ttm-80) REVERT: P 145 ASN cc_start: 0.8041 (t0) cc_final: 0.7531 (p0) REVERT: P 160 ASP cc_start: 0.8717 (t0) cc_final: 0.8374 (t0) REVERT: P 186 TYR cc_start: 0.7837 (m-80) cc_final: 0.7297 (m-10) REVERT: Q 104 MET cc_start: 0.4197 (ptt) cc_final: 0.3965 (ptt) REVERT: Q 116 ILE cc_start: 0.8546 (mt) cc_final: 0.8131 (tp) REVERT: Q 119 ASN cc_start: 0.8769 (m-40) cc_final: 0.8184 (p0) REVERT: Q 125 TYR cc_start: 0.7839 (m-80) cc_final: 0.7555 (m-80) REVERT: Q 127 CYS cc_start: 0.7540 (p) cc_final: 0.6777 (p) REVERT: Q 145 ASN cc_start: 0.5795 (t0) cc_final: 0.5284 (t0) REVERT: Q 152 LYS cc_start: 0.8619 (tttt) cc_final: 0.7925 (tttt) REVERT: Q 153 LEU cc_start: 0.7843 (mt) cc_final: 0.6991 (mp) REVERT: Q 162 GLU cc_start: 0.8131 (mt-10) cc_final: 0.7433 (mt-10) REVERT: Q 170 MET cc_start: 0.7317 (mtp) cc_final: 0.7059 (mtp) REVERT: Q 194 GLN cc_start: 0.7969 (pm20) cc_final: 0.7582 (mp10) REVERT: Q 228 LEU cc_start: 0.7158 (tt) cc_final: 0.6773 (tt) REVERT: Q 240 SER cc_start: 0.7324 (t) cc_final: 0.6922 (p) REVERT: Q 244 TRP cc_start: 0.8310 (m-90) cc_final: 0.7996 (m-90) REVERT: Q 247 LYS cc_start: 0.9169 (mttt) cc_final: 0.8846 (mppt) REVERT: R 106 MET cc_start: 0.7253 (ttm) cc_final: 0.6773 (ttm) REVERT: R 112 LYS cc_start: 0.8908 (mmmt) cc_final: 0.8667 (mmmt) REVERT: R 114 PHE cc_start: 0.8695 (m-80) cc_final: 0.8094 (m-80) REVERT: R 116 ILE cc_start: 0.9012 (mt) cc_final: 0.8592 (mt) REVERT: R 123 ASN cc_start: 0.8935 (m-40) cc_final: 0.8068 (m110) REVERT: R 136 PRO cc_start: 0.8803 (Cg_exo) cc_final: 0.8583 (Cg_endo) REVERT: R 143 ILE cc_start: 0.9061 (mt) cc_final: 0.8514 (mp) REVERT: R 145 ASN cc_start: 0.8473 (t0) cc_final: 0.7722 (m-40) REVERT: R 162 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7969 (mt-10) REVERT: R 194 GLN cc_start: 0.7771 (pm20) cc_final: 0.7498 (pm20) REVERT: R 203 PRO cc_start: 0.8476 (Cg_exo) cc_final: 0.8069 (Cg_endo) REVERT: R 252 LYS cc_start: 0.8241 (ptmt) cc_final: 0.7976 (ptpt) REVERT: S 106 MET cc_start: 0.5452 (ttm) cc_final: 0.5240 (ttm) REVERT: S 123 ASN cc_start: 0.8355 (m-40) cc_final: 0.8107 (m-40) REVERT: S 127 CYS cc_start: 0.8511 (p) cc_final: 0.7603 (p) REVERT: S 129 VAL cc_start: 0.9110 (t) cc_final: 0.8428 (t) REVERT: S 134 PHE cc_start: 0.8791 (m-80) cc_final: 0.8170 (m-10) REVERT: S 160 ASP cc_start: 0.7350 (t0) cc_final: 0.6981 (t0) REVERT: S 186 TYR cc_start: 0.7967 (m-80) cc_final: 0.7764 (m-10) REVERT: S 188 TRP cc_start: 0.7995 (p90) cc_final: 0.7324 (p90) REVERT: S 216 ILE cc_start: 0.8091 (mm) cc_final: 0.7552 (mm) REVERT: T 106 MET cc_start: 0.6214 (ttm) cc_final: 0.5854 (ttm) REVERT: T 145 ASN cc_start: 0.8467 (t0) cc_final: 0.8224 (t0) REVERT: T 162 GLU cc_start: 0.7756 (mt-10) cc_final: 0.7451 (mt-10) REVERT: T 186 TYR cc_start: 0.7456 (m-80) cc_final: 0.7126 (m-80) REVERT: T 200 PHE cc_start: 0.8896 (m-80) cc_final: 0.8686 (m-10) REVERT: a 8 GLN cc_start: 0.8457 (tt0) cc_final: 0.7960 (tp40) REVERT: a 44 VAL cc_start: 0.9029 (m) cc_final: 0.7603 (t) REVERT: a 65 MET cc_start: 0.7834 (ttm) cc_final: 0.7196 (ttm) REVERT: a 72 THR cc_start: 0.8142 (m) cc_final: 0.7864 (p) REVERT: a 74 LYS cc_start: 0.8685 (mmmt) cc_final: 0.7943 (mmmm) REVERT: a 84 ARG cc_start: 0.8334 (ttp-110) cc_final: 0.8116 (ttp-170) REVERT: a 113 PHE cc_start: 0.8018 (p90) cc_final: 0.7616 (p90) REVERT: a 131 ARG cc_start: 0.8075 (pmt170) cc_final: 0.7866 (ptt-90) REVERT: a 136 GLU cc_start: 0.8023 (tt0) cc_final: 0.7654 (tt0) REVERT: a 156 LYS cc_start: 0.7994 (mppt) cc_final: 0.7636 (mppt) REVERT: a 195 VAL cc_start: 0.7994 (m) cc_final: 0.7478 (p) REVERT: a 198 TYR cc_start: 0.6553 (t80) cc_final: 0.6143 (t80) REVERT: a 270 GLU cc_start: 0.7611 (tp30) cc_final: 0.7378 (tp30) REVERT: a 279 THR cc_start: 0.8483 (p) cc_final: 0.8029 (p) REVERT: a 302 ASN cc_start: 0.8109 (t0) cc_final: 0.7597 (t0) REVERT: a 308 ILE cc_start: 0.8636 (mt) cc_final: 0.8236 (mm) REVERT: a 324 GLU cc_start: 0.7107 (tt0) cc_final: 0.6829 (tp30) REVERT: a 333 LYS cc_start: 0.7987 (tttm) cc_final: 0.7432 (ttpp) REVERT: a 390 ARG cc_start: 0.9068 (ttt-90) cc_final: 0.7890 (tpp-160) REVERT: a 395 THR cc_start: 0.8607 (OUTLIER) cc_final: 0.8167 (p) REVERT: a 414 CYS cc_start: 0.6511 (t) cc_final: 0.6261 (t) REVERT: b 4 THR cc_start: 0.8846 (OUTLIER) cc_final: 0.8633 (p) REVERT: b 10 LYS cc_start: 0.8556 (tppt) cc_final: 0.7956 (tppt) REVERT: b 53 PHE cc_start: 0.6947 (p90) cc_final: 0.6729 (p90) REVERT: b 61 ASP cc_start: 0.6301 (OUTLIER) cc_final: 0.5806 (t0) REVERT: b 64 TYR cc_start: 0.7038 (m-80) cc_final: 0.5801 (m-80) REVERT: b 65 MET cc_start: 0.8176 (ttm) cc_final: 0.7947 (ttm) REVERT: b 74 LYS cc_start: 0.7868 (mttp) cc_final: 0.7601 (mttp) REVERT: b 90 SER cc_start: 0.7936 (t) cc_final: 0.7443 (p) REVERT: b 113 PHE cc_start: 0.8098 (p90) cc_final: 0.7829 (p90) REVERT: b 133 VAL cc_start: 0.8632 (t) cc_final: 0.8319 (p) REVERT: b 137 LYS cc_start: 0.7936 (ttmm) cc_final: 0.7645 (mttt) REVERT: b 143 GLU cc_start: 0.8116 (pt0) cc_final: 0.7605 (pt0) REVERT: b 157 ARG cc_start: 0.7344 (pmm-80) cc_final: 0.7085 (ptp-170) REVERT: b 166 MET cc_start: 0.6243 (pp-130) cc_final: 0.5978 (ppp) REVERT: b 167 HIS cc_start: 0.6871 (p90) cc_final: 0.6461 (p-80) REVERT: b 172 VAL cc_start: 0.8444 (t) cc_final: 0.8003 (m) REVERT: b 196 LYS cc_start: 0.7744 (ptpp) cc_final: 0.7543 (ptpp) REVERT: b 229 ASP cc_start: 0.7090 (p0) cc_final: 0.6694 (p0) REVERT: b 231 LYS cc_start: 0.8555 (ptpp) cc_final: 0.8164 (mttt) REVERT: b 233 TRP cc_start: 0.6954 (m-90) cc_final: 0.6575 (m-10) REVERT: b 266 THR cc_start: 0.6884 (OUTLIER) cc_final: 0.5874 (p) REVERT: b 276 LYS cc_start: 0.8838 (ptmt) cc_final: 0.8485 (mtmm) REVERT: b 284 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8808 (pp) REVERT: b 291 LEU cc_start: 0.8649 (tp) cc_final: 0.8408 (tp) REVERT: b 313 THR cc_start: 0.7786 (p) cc_final: 0.6481 (p) REVERT: b 338 GLN cc_start: 0.6675 (tt0) cc_final: 0.6038 (tt0) REVERT: b 391 ASN cc_start: 0.8635 (t0) cc_final: 0.8345 (t0) REVERT: b 397 TYR cc_start: 0.7304 (OUTLIER) cc_final: 0.6706 (p90) REVERT: c 16 ILE cc_start: 0.7544 (tt) cc_final: 0.7095 (mp) REVERT: c 18 ASP cc_start: 0.5744 (OUTLIER) cc_final: 0.5266 (p0) REVERT: c 24 HIS cc_start: 0.7746 (OUTLIER) cc_final: 0.7057 (p90) REVERT: c 68 MET cc_start: 0.8083 (mmm) cc_final: 0.7546 (mmm) REVERT: c 102 GLN cc_start: 0.8708 (mt0) cc_final: 0.8248 (mt0) REVERT: c 129 GLU cc_start: 0.6905 (tp30) cc_final: 0.6529 (tp30) REVERT: c 135 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.7089 (mmt90) REVERT: c 162 HIS cc_start: 0.7506 (p-80) cc_final: 0.7292 (p-80) REVERT: c 234 VAL cc_start: 0.8328 (t) cc_final: 0.7375 (p) REVERT: c 262 LYS cc_start: 0.8720 (mtpt) cc_final: 0.8190 (mtpp) REVERT: c 276 LYS cc_start: 0.8318 (mtpp) cc_final: 0.8092 (mtpp) REVERT: c 283 HIS cc_start: 0.7710 (OUTLIER) cc_final: 0.7452 (m90) REVERT: c 292 LEU cc_start: 0.8399 (tp) cc_final: 0.7981 (tt) REVERT: c 306 GLN cc_start: 0.7318 (tt0) cc_final: 0.6963 (tt0) REVERT: c 339 GLU cc_start: 0.7266 (pt0) cc_final: 0.6995 (mt-10) REVERT: c 376 MET cc_start: 0.8831 (ttt) cc_final: 0.8318 (ttt) REVERT: c 398 LYS cc_start: 0.7944 (tttp) cc_final: 0.7285 (mttt) REVERT: c 411 LEU cc_start: 0.0226 (OUTLIER) cc_final: -0.0085 (tp) REVERT: d 15 TYR cc_start: 0.7130 (OUTLIER) cc_final: 0.6105 (t80) REVERT: d 18 ASP cc_start: 0.7692 (t0) cc_final: 0.7292 (t0) REVERT: d 34 GLU cc_start: 0.8580 (pt0) cc_final: 0.8308 (pt0) REVERT: d 35 GLU cc_start: 0.7410 (mt-10) cc_final: 0.7097 (mt-10) REVERT: d 52 MET cc_start: 0.7795 (ttp) cc_final: 0.7326 (mtm) REVERT: d 65 MET cc_start: 0.6815 (ttm) cc_final: 0.5920 (ttm) REVERT: d 68 MET cc_start: 0.7610 (ttt) cc_final: 0.6895 (ttt) REVERT: d 71 LYS cc_start: 0.9135 (mtpt) cc_final: 0.8814 (mttt) REVERT: d 80 ASN cc_start: 0.7922 (m-40) cc_final: 0.5638 (m-40) REVERT: d 92 VAL cc_start: 0.6485 (t) cc_final: 0.5642 (t) REVERT: d 119 ARG cc_start: 0.8449 (ptp-110) cc_final: 0.7830 (ptp-110) REVERT: d 153 TYR cc_start: 0.7807 (m-80) cc_final: 0.7451 (m-80) REVERT: d 166 MET cc_start: 0.6949 (mpt) cc_final: 0.6671 (mpt) REVERT: d 171 LEU cc_start: 0.8524 (OUTLIER) cc_final: 0.8244 (pp) REVERT: d 179 SER cc_start: 0.7857 (t) cc_final: 0.7463 (m) REVERT: d 236 ASN cc_start: 0.8844 (p0) cc_final: 0.7700 (t0) REVERT: d 239 ARG cc_start: 0.7304 (OUTLIER) cc_final: 0.7044 (mpt-90) REVERT: d 249 LYS cc_start: 0.8469 (pttt) cc_final: 0.8211 (pttt) REVERT: d 252 LEU cc_start: 0.8285 (mt) cc_final: 0.7330 (mt) REVERT: d 274 GLU cc_start: 0.8112 (mm-30) cc_final: 0.7884 (tp30) REVERT: d 276 LYS cc_start: 0.8537 (ptpt) cc_final: 0.8286 (ptpt) REVERT: d 282 LEU cc_start: 0.7869 (OUTLIER) cc_final: 0.7463 (tt) REVERT: d 293 THR cc_start: 0.8386 (OUTLIER) cc_final: 0.8064 (p) REVERT: d 296 SER cc_start: 0.7703 (m) cc_final: 0.6827 (p) REVERT: d 307 TRP cc_start: 0.7816 (OUTLIER) cc_final: 0.6904 (m100) REVERT: d 308 ILE cc_start: 0.7467 (mt) cc_final: 0.6973 (mt) REVERT: d 355 TYR cc_start: 0.7691 (m-80) cc_final: 0.7192 (m-80) REVERT: d 357 TYR cc_start: 0.1221 (OUTLIER) cc_final: 0.0694 (m-10) REVERT: d 376 MET cc_start: 0.7184 (mtm) cc_final: 0.6660 (mtm) REVERT: e 35 GLU cc_start: 0.8119 (mt-10) cc_final: 0.7600 (mt-10) REVERT: e 65 MET cc_start: 0.7452 (ttp) cc_final: 0.7178 (ttp) REVERT: e 82 HIS cc_start: 0.7686 (m90) cc_final: 0.7462 (m90) REVERT: e 157 ARG cc_start: 0.4541 (ptt90) cc_final: 0.3440 (mtt-85) REVERT: e 212 ASP cc_start: 0.8986 (t0) cc_final: 0.8303 (p0) REVERT: e 233 TRP cc_start: 0.7474 (m-90) cc_final: 0.6895 (m-90) REVERT: e 260 LYS cc_start: 0.8526 (ttpt) cc_final: 0.8269 (ttpt) REVERT: e 278 ARG cc_start: 0.8578 (mtt180) cc_final: 0.8138 (mtt180) REVERT: e 321 GLU cc_start: 0.8368 (pm20) cc_final: 0.8007 (pm20) REVERT: e 324 GLU cc_start: 0.7248 (tt0) cc_final: 0.6817 (tt0) REVERT: e 326 THR cc_start: 0.6046 (OUTLIER) cc_final: 0.4819 (p) REVERT: e 334 ARG cc_start: 0.6254 (ptt-90) cc_final: 0.5922 (ptt180) REVERT: e 359 ARG cc_start: 0.8524 (ttp80) cc_final: 0.7467 (tmm-80) REVERT: e 362 LEU cc_start: 0.8141 (OUTLIER) cc_final: 0.7721 (pp) REVERT: e 363 THR cc_start: 0.7300 (p) cc_final: 0.7053 (p) REVERT: e 393 CYS cc_start: 0.8183 (m) cc_final: 0.7960 (t) outliers start: 275 outliers final: 92 residues processed: 2238 average time/residue: 0.2700 time to fit residues: 970.1834 Evaluate side-chains 1810 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 126 poor density : 1684 time to evaluate : 1.549 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 548 random chunks: chunk 394 optimal weight: 3.9990 chunk 430 optimal weight: 3.9990 chunk 41 optimal weight: 1.9990 chunk 265 optimal weight: 6.9990 chunk 523 optimal weight: 9.9990 chunk 497 optimal weight: 0.9990 chunk 414 optimal weight: 9.9990 chunk 310 optimal weight: 0.9990 chunk 488 optimal weight: 20.0000 chunk 366 optimal weight: 6.9990 chunk 223 optimal weight: 0.0670 overall best weight: 1.6126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 32 GLN ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 356 HIS A 361 ASN B 3 HIS ** B 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 HIS B 361 ASN ** C 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 384 HIS C 392 HIS D 102 GLN D 205 GLN ** D 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 253 ASN D 271 ASN D 363 HIS ** E 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 30 GLN E 32 GLN E 77 GLN E 102 GLN E 369 GLN ** P 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 123 ASN T 232 ASN a 167 HIS a 194 GLN a 404 GLN ** b 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 330 HIS ** c 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 338 GLN c 402 ASN d 114 HIS ** d 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 283 HIS ** d 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 338 GLN e 69 ASN e 120 HIS e 167 HIS e 168 GLN e 213 HIS e 230 ASN e 277 HIS e 306 GLN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3739 r_free = 0.3739 target = 0.125704 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3365 r_free = 0.3365 target = 0.101600 restraints weight = 102348.019| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.105232 restraints weight = 56085.441| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3457 r_free = 0.3457 target = 0.107780 restraints weight = 35557.026| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.109583 restraints weight = 24637.514| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.110677 restraints weight = 18361.220| |-----------------------------------------------------------------------------| r_work (final): 0.3456 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7224 moved from start: 0.3963 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.091 42516 Z= 0.182 Angle : 0.845 26.042 57821 Z= 0.432 Chirality : 0.057 1.893 6227 Planarity : 0.006 0.105 7564 Dihedral : 8.804 88.241 6331 Min Nonbonded Distance : 2.444 Molprobity Statistics. All-atom Clashscore : 11.72 Ramachandran Plot: Outliers : 0.18 % Allowed : 7.46 % Favored : 92.36 % Rotamer: Outliers : 0.39 % Allowed : 4.50 % Favored : 95.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -2.05 (0.11), residues: 5499 helix: -0.09 (0.25), residues: 491 sheet: -1.12 (0.14), residues: 1321 loop : -1.71 (0.10), residues: 3687 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG e 26 TYR 0.030 0.003 TYR e 397 PHE 0.031 0.002 PHE A 353 TRP 0.046 0.002 TRP C 86 HIS 0.016 0.002 HIS A 118 Details of bonding type rmsd/Z covalent geometry : bond 0.00390 / 0.18 (42430) covalent geometry : angle 0.80755 / 0.42 (57633) SS BOND : bond 0.00501 / 0.39 ( 70) SS BOND : angle 2.71095 / 2.11 ( 140) hydrogen bonds : bond 0.04835 / 3.72 ( 1226) hydrogen bonds : angle 7.30737 / 5.35 ( 3030) link_BETA1-4 : bond 0.02469 / 1.71 ( 8) link_BETA1-4 : angle 7.46507 / 5.85 ( 24) link_NAG-ASN : bond 0.00653 / 0.48 ( 8) link_NAG-ASN : angle 7.50634 / 6.34 ( 24) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1927 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 1910 time to evaluate : 1.611 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: A 44 LEU cc_start: 0.9010 (tp) cc_final: 0.8500 (tp) REVERT: A 45 GLU cc_start: 0.7708 (mm-30) cc_final: 0.6896 (mm-30) REVERT: A 103 MET cc_start: 0.7879 (tmm) cc_final: 0.7396 (tmm) REVERT: A 120 LYS cc_start: 0.8372 (mmtm) cc_final: 0.7902 (mmtm) REVERT: A 130 GLN cc_start: 0.7867 (pm20) cc_final: 0.7302 (mp10) REVERT: A 162 LEU cc_start: 0.7528 (mt) cc_final: 0.6947 (mt) REVERT: A 252 LEU cc_start: 0.8513 (mt) cc_final: 0.8119 (mt) REVERT: A 289 THR cc_start: 0.8453 (p) cc_final: 0.8253 (p) REVERT: A 293 GLU cc_start: 0.8763 (mp0) cc_final: 0.8292 (mp0) REVERT: A 306 GLU cc_start: 0.8731 (pp20) cc_final: 0.8527 (tm-30) REVERT: A 340 ILE cc_start: 0.7652 (tp) cc_final: 0.7262 (tp) REVERT: A 342 GLU cc_start: 0.8178 (mp0) cc_final: 0.7479 (mp0) REVERT: A 367 LYS cc_start: 0.8481 (ptmt) cc_final: 0.8044 (ptmt) REVERT: A 391 TYR cc_start: 0.6876 (m-10) cc_final: 0.6430 (m-10) REVERT: B 31 ILE cc_start: 0.8643 (tp) cc_final: 0.8280 (tp) REVERT: B 32 GLN cc_start: 0.8519 (tp40) cc_final: 0.7898 (tp40) REVERT: B 33 LEU cc_start: 0.8956 (tp) cc_final: 0.8664 (tp) REVERT: B 59 VAL cc_start: 0.8329 (t) cc_final: 0.8043 (t) REVERT: B 71 LYS cc_start: 0.8225 (tppp) cc_final: 0.7812 (mmmm) REVERT: B 79 GLN cc_start: 0.8513 (tm-30) cc_final: 0.7703 (tm-30) REVERT: B 81 PHE cc_start: 0.8495 (m-80) cc_final: 0.7996 (m-10) REVERT: B 88 MET cc_start: 0.7286 (tpt) cc_final: 0.6872 (tpt) REVERT: B 89 TRP cc_start: 0.7746 (t60) cc_final: 0.7025 (t60) REVERT: B 105 GLU cc_start: 0.7149 (pt0) cc_final: 0.6682 (pt0) REVERT: B 107 TYR cc_start: 0.8121 (p90) cc_final: 0.7525 (p90) REVERT: B 109 GLU cc_start: 0.7592 (mm-30) cc_final: 0.6934 (mm-30) REVERT: B 116 ILE cc_start: 0.9000 (mt) cc_final: 0.8779 (pt) REVERT: B 118 HIS cc_start: 0.8329 (p-80) cc_final: 0.8099 (p-80) REVERT: B 120 LYS cc_start: 0.7245 (mttp) cc_final: 0.6926 (mttm) REVERT: B 130 GLN cc_start: 0.6961 (mm-40) cc_final: 0.6693 (mm110) REVERT: B 150 ASN cc_start: 0.8798 (m110) cc_final: 0.8244 (m110) REVERT: B 175 ASP cc_start: 0.7244 (p0) cc_final: 0.7007 (p0) REVERT: B 188 TYR cc_start: 0.7225 (t80) cc_final: 0.6335 (t80) REVERT: B 197 LYS cc_start: 0.8259 (mtpt) cc_final: 0.8058 (mtpt) REVERT: B 221 LYS cc_start: 0.7682 (tptm) cc_final: 0.7121 (tptm) REVERT: B 254 ASP cc_start: 0.7230 (m-30) cc_final: 0.6846 (t0) REVERT: B 301 GLU cc_start: 0.8231 (tp30) cc_final: 0.7985 (tm-30) REVERT: B 303 LYS cc_start: 0.9121 (tttm) cc_final: 0.8854 (tttm) REVERT: B 306 GLU cc_start: 0.8744 (tm-30) cc_final: 0.8507 (tm-30) REVERT: B 322 LYS cc_start: 0.9262 (tptp) cc_final: 0.8921 (tptp) REVERT: B 340 ILE cc_start: 0.8527 (mt) cc_final: 0.7799 (mt) REVERT: B 341 LYS cc_start: 0.8894 (ttpp) cc_final: 0.8615 (ttpp) REVERT: B 344 ASP cc_start: 0.7715 (p0) cc_final: 0.6817 (p0) REVERT: B 361 ASN cc_start: 0.8485 (m110) cc_final: 0.8012 (m110) REVERT: B 366 PHE cc_start: 0.8431 (p90) cc_final: 0.8129 (p90) REVERT: B 394 GLN cc_start: 0.7471 (pp30) cc_final: 0.7190 (pp30) REVERT: B 412 LYS cc_start: 0.8681 (ttmm) cc_final: 0.8058 (ttmm) REVERT: B 415 VAL cc_start: 0.8319 (m) cc_final: 0.8089 (p) REVERT: C 15 LEU cc_start: 0.8068 (tt) cc_final: 0.7254 (tt) REVERT: C 27 GLN cc_start: 0.8152 (tp40) cc_final: 0.7680 (tp-100) REVERT: C 29 GLN cc_start: 0.8085 (tt0) cc_final: 0.7271 (tp40) REVERT: C 51 LYS cc_start: 0.8854 (mttp) cc_final: 0.8575 (mttp) REVERT: C 57 VAL cc_start: 0.8917 (t) cc_final: 0.8543 (p) REVERT: C 94 ASP cc_start: 0.8386 (p0) cc_final: 0.7950 (p0) REVERT: C 107 ARG cc_start: 0.8697 (ptp90) cc_final: 0.8218 (mtm180) REVERT: C 113 ILE cc_start: 0.8986 (pt) cc_final: 0.8761 (mt) REVERT: C 114 ASP cc_start: 0.7617 (t0) cc_final: 0.7386 (t0) REVERT: C 147 ASN cc_start: 0.8155 (t0) cc_final: 0.7044 (t0) REVERT: C 181 GLU cc_start: 0.8121 (pt0) cc_final: 0.7688 (pt0) REVERT: C 183 TYR cc_start: 0.6818 (m-80) cc_final: 0.6059 (m-80) REVERT: C 202 GLN cc_start: 0.6458 (mp10) cc_final: 0.6192 (mp10) REVERT: C 216 ASN cc_start: 0.8204 (t0) cc_final: 0.7901 (t0) REVERT: C 219 LEU cc_start: 0.8706 (mt) cc_final: 0.8314 (mt) REVERT: C 228 HIS cc_start: 0.6943 (p-80) cc_final: 0.6398 (p-80) REVERT: C 296 ASP cc_start: 0.7474 (m-30) cc_final: 0.7200 (m-30) REVERT: C 328 ILE cc_start: 0.7908 (mt) cc_final: 0.7703 (mt) REVERT: C 344 LEU cc_start: 0.8788 (pt) cc_final: 0.7339 (tt) REVERT: C 359 ILE cc_start: 0.7905 (tp) cc_final: 0.7553 (tp) REVERT: C 392 HIS cc_start: 0.6810 (OUTLIER) cc_final: 0.6524 (t70) REVERT: C 405 TRP cc_start: 0.8866 (t-100) cc_final: 0.8160 (t-100) REVERT: D 29 LEU cc_start: 0.8925 (mp) cc_final: 0.8602 (mm) REVERT: D 54 LYS cc_start: 0.8448 (ttpt) cc_final: 0.8073 (ttpt) REVERT: D 59 VAL cc_start: 0.8629 (t) cc_final: 0.7985 (m) REVERT: D 61 LYS cc_start: 0.7375 (tppp) cc_final: 0.6833 (ttmm) REVERT: D 70 SER cc_start: 0.9243 (m) cc_final: 0.8985 (t) REVERT: D 88 MET cc_start: 0.8509 (ttp) cc_final: 0.8230 (ttp) REVERT: D 112 GLU cc_start: 0.8170 (mt-10) cc_final: 0.7822 (mt-10) REVERT: D 130 GLN cc_start: 0.7677 (tt0) cc_final: 0.7256 (tp40) REVERT: D 150 ASN cc_start: 0.7802 (m110) cc_final: 0.7473 (m110) REVERT: D 159 ASP cc_start: 0.6967 (m-30) cc_final: 0.6572 (m-30) REVERT: D 162 LEU cc_start: 0.8881 (pt) cc_final: 0.8499 (tp) REVERT: D 176 ASN cc_start: 0.8447 (t0) cc_final: 0.8138 (t0) REVERT: D 183 HIS cc_start: 0.8354 (t70) cc_final: 0.8085 (t70) REVERT: D 197 LYS cc_start: 0.8606 (mtpt) cc_final: 0.8210 (mtpt) REVERT: D 217 ASN cc_start: 0.7669 (t0) cc_final: 0.7099 (t0) REVERT: D 219 ASN cc_start: 0.8796 (t0) cc_final: 0.8094 (t0) REVERT: D 221 LYS cc_start: 0.8234 (mmmm) cc_final: 0.7351 (mmmm) REVERT: D 254 ASP cc_start: 0.8597 (m-30) cc_final: 0.8149 (m-30) REVERT: D 301 GLU cc_start: 0.8284 (pp20) cc_final: 0.8012 (pp20) REVERT: D 309 TYR cc_start: 0.6495 (t80) cc_final: 0.5961 (t80) REVERT: D 332 HIS cc_start: 0.8811 (t70) cc_final: 0.8598 (t-90) REVERT: D 340 ILE cc_start: 0.8107 (pt) cc_final: 0.7850 (tp) REVERT: D 344 ASP cc_start: 0.8608 (t0) cc_final: 0.8324 (t0) REVERT: D 362 ILE cc_start: 0.8658 (mm) cc_final: 0.7219 (mm) REVERT: D 390 ASP cc_start: 0.8527 (p0) cc_final: 0.8174 (p0) REVERT: E 9 ASN cc_start: 0.7786 (t0) cc_final: 0.7403 (t0) REVERT: E 15 TYR cc_start: 0.8013 (t80) cc_final: 0.7795 (t80) REVERT: E 16 LYS cc_start: 0.7541 (pptt) cc_final: 0.7190 (pptt) REVERT: E 30 GLN cc_start: 0.7623 (mp10) cc_final: 0.7388 (mp10) REVERT: E 45 GLU cc_start: 0.7740 (tp30) cc_final: 0.6730 (tp30) REVERT: E 46 TYR cc_start: 0.8145 (p90) cc_final: 0.7416 (p90) REVERT: E 47 ILE cc_start: 0.8189 (pt) cc_final: 0.7976 (pt) REVERT: E 54 LYS cc_start: 0.8448 (tptt) cc_final: 0.8098 (tptt) REVERT: E 59 VAL cc_start: 0.8045 (p) cc_final: 0.7527 (m) REVERT: E 78 CYS cc_start: 0.5384 (t) cc_final: 0.4910 (t) REVERT: E 79 GLN cc_start: 0.8458 (tm-30) cc_final: 0.8204 (tm-30) REVERT: E 97 ASP cc_start: 0.8562 (t0) cc_final: 0.8336 (t0) REVERT: E 105 GLU cc_start: 0.6186 (pt0) cc_final: 0.5972 (pt0) REVERT: E 107 TYR cc_start: 0.7959 (p90) cc_final: 0.7721 (p90) REVERT: E 110 ARG cc_start: 0.7758 (ttp80) cc_final: 0.6999 (ttp80) REVERT: E 120 LYS cc_start: 0.8201 (mttt) cc_final: 0.7930 (ptpp) REVERT: E 122 TYR cc_start: 0.8309 (m-10) cc_final: 0.8086 (m-10) REVERT: E 123 LYS cc_start: 0.8514 (mtmt) cc_final: 0.8120 (mtmt) REVERT: E 125 HIS cc_start: 0.7617 (m-70) cc_final: 0.7401 (m-70) REVERT: E 147 VAL cc_start: 0.8748 (m) cc_final: 0.8185 (p) REVERT: E 190 PHE cc_start: 0.8204 (p90) cc_final: 0.7763 (p90) REVERT: E 192 GLU cc_start: 0.8196 (mm-30) cc_final: 0.7754 (mm-30) REVERT: E 197 LYS cc_start: 0.8264 (mmmt) cc_final: 0.7518 (mmmt) REVERT: E 217 ASN cc_start: 0.7476 (t0) cc_final: 0.6967 (t0) REVERT: E 221 LYS cc_start: 0.8248 (ttpp) cc_final: 0.8041 (ttpp) REVERT: E 254 ASP cc_start: 0.8345 (m-30) cc_final: 0.8063 (m-30) REVERT: E 319 VAL cc_start: 0.7984 (p) cc_final: 0.7587 (p) REVERT: E 332 HIS cc_start: 0.6363 (t-90) cc_final: 0.6105 (t-90) REVERT: E 343 ASN cc_start: 0.6025 (p0) cc_final: 0.4582 (t0) REVERT: E 357 PHE cc_start: 0.8280 (p90) cc_final: 0.8044 (p90) REVERT: E 361 ASN cc_start: 0.6553 (m110) cc_final: 0.5703 (m110) REVERT: E 362 ILE cc_start: 0.7494 (mt) cc_final: 0.7062 (tp) REVERT: E 369 GLN cc_start: 0.8594 (tt0) cc_final: 0.8231 (tm-30) REVERT: E 380 ASP cc_start: 0.7361 (p0) cc_final: 0.6865 (p0) REVERT: E 391 TYR cc_start: 0.6425 (m-80) cc_final: 0.5928 (m-10) REVERT: E 399 PHE cc_start: 0.5116 (t80) cc_final: 0.3282 (t80) REVERT: E 408 TRP cc_start: 0.8716 (m-10) cc_final: 0.8472 (m-10) REVERT: E 412 LYS cc_start: 0.8768 (mtpp) cc_final: 0.8375 (mtpp) REVERT: P 106 MET cc_start: 0.6119 (ttm) cc_final: 0.5792 (ttm) REVERT: P 114 PHE cc_start: 0.8805 (m-80) cc_final: 0.8597 (m-80) REVERT: P 116 ILE cc_start: 0.8978 (mt) cc_final: 0.8635 (tp) REVERT: P 132 ARG cc_start: 0.7954 (mtt90) cc_final: 0.7560 (ttm110) REVERT: P 137 LEU cc_start: 0.8930 (tt) cc_final: 0.8729 (tt) REVERT: P 160 ASP cc_start: 0.8654 (t0) cc_final: 0.8319 (t0) REVERT: P 181 LYS cc_start: 0.8399 (tmmt) cc_final: 0.7921 (tttt) REVERT: P 241 VAL cc_start: 0.7838 (m) cc_final: 0.7619 (m) REVERT: P 245 ASN cc_start: 0.8392 (p0) cc_final: 0.8022 (p0) REVERT: Q 104 MET cc_start: 0.4154 (ptt) cc_final: 0.3923 (ptt) REVERT: Q 111 ASP cc_start: 0.7489 (m-30) cc_final: 0.7179 (m-30) REVERT: Q 153 LEU cc_start: 0.7507 (mt) cc_final: 0.6266 (mp) REVERT: Q 154 LYS cc_start: 0.8241 (mptt) cc_final: 0.7935 (mptt) REVERT: Q 162 GLU cc_start: 0.7451 (mt-10) cc_final: 0.7012 (mt-10) REVERT: Q 181 LYS cc_start: 0.8233 (pttm) cc_final: 0.8012 (pttp) REVERT: Q 194 GLN cc_start: 0.8179 (pm20) cc_final: 0.7950 (pm20) REVERT: Q 240 SER cc_start: 0.7139 (t) cc_final: 0.6923 (m) REVERT: R 106 MET cc_start: 0.7396 (ttm) cc_final: 0.6827 (ttm) REVERT: R 112 LYS cc_start: 0.8824 (mmmt) cc_final: 0.8576 (mmmt) REVERT: R 114 PHE cc_start: 0.8619 (m-80) cc_final: 0.8083 (m-80) REVERT: R 123 ASN cc_start: 0.8582 (m110) cc_final: 0.7978 (m110) REVERT: R 127 CYS cc_start: 0.9180 (p) cc_final: 0.8582 (p) REVERT: R 132 ARG cc_start: 0.8007 (mtp85) cc_final: 0.7676 (mtp85) REVERT: R 135 LYS cc_start: 0.8644 (tmmt) cc_final: 0.8131 (tmmt) REVERT: R 136 PRO cc_start: 0.8451 (Cg_exo) cc_final: 0.8186 (Cg_endo) REVERT: R 143 ILE cc_start: 0.8987 (mt) cc_final: 0.8729 (mm) REVERT: R 145 ASN cc_start: 0.8763 (t0) cc_final: 0.8216 (m110) REVERT: R 165 ASP cc_start: 0.6666 (t70) cc_final: 0.6109 (t0) REVERT: R 171 LYS cc_start: 0.8539 (ttmt) cc_final: 0.8282 (ttmt) REVERT: R 214 ARG cc_start: 0.8174 (mmm-85) cc_final: 0.7910 (mmt90) REVERT: R 245 ASN cc_start: 0.8500 (t0) cc_final: 0.8260 (t0) REVERT: R 250 THR cc_start: 0.9281 (t) cc_final: 0.8718 (p) REVERT: R 252 LYS cc_start: 0.8262 (ptmt) cc_final: 0.8044 (ptpt) REVERT: S 106 MET cc_start: 0.5511 (ttm) cc_final: 0.5280 (ttm) REVERT: S 111 ASP cc_start: 0.5520 (m-30) cc_final: 0.5305 (m-30) REVERT: S 116 ILE cc_start: 0.8808 (mt) cc_final: 0.8249 (mp) REVERT: S 127 CYS cc_start: 0.8394 (p) cc_final: 0.7847 (p) REVERT: S 132 ARG cc_start: 0.7966 (mmt90) cc_final: 0.7641 (mtt180) REVERT: S 134 PHE cc_start: 0.8900 (m-80) cc_final: 0.8181 (m-10) REVERT: S 174 THR cc_start: 0.7300 (p) cc_final: 0.6406 (p) REVERT: S 175 LEU cc_start: 0.7602 (mp) cc_final: 0.7398 (mp) REVERT: S 186 TYR cc_start: 0.8287 (m-80) cc_final: 0.7813 (m-10) REVERT: S 188 TRP cc_start: 0.7953 (p90) cc_final: 0.6455 (p90) REVERT: S 193 VAL cc_start: 0.7434 (p) cc_final: 0.6073 (p) REVERT: S 204 ARG cc_start: 0.8375 (ttt180) cc_final: 0.8072 (tpp80) REVERT: S 216 ILE cc_start: 0.8071 (mm) cc_final: 0.7364 (mm) REVERT: S 244 TRP cc_start: 0.7302 (m-90) cc_final: 0.6986 (m-90) REVERT: T 106 MET cc_start: 0.6331 (ttm) cc_final: 0.5976 (ttm) REVERT: T 137 LEU cc_start: 0.8633 (tp) cc_final: 0.8122 (tp) REVERT: T 169 CYS cc_start: 0.8969 (m) cc_final: 0.8510 (p) REVERT: T 188 TRP cc_start: 0.8114 (p90) cc_final: 0.7859 (p-90) REVERT: T 200 PHE cc_start: 0.8581 (m-80) cc_final: 0.8066 (m-80) REVERT: T 232 ASN cc_start: 0.7213 (t0) cc_final: 0.6635 (t0) REVERT: T 241 VAL cc_start: 0.8284 (m) cc_final: 0.7650 (m) REVERT: T 250 THR cc_start: 0.8157 (m) cc_final: 0.7907 (p) REVERT: a 8 GLN cc_start: 0.8386 (tt0) cc_final: 0.7858 (tp40) REVERT: a 44 VAL cc_start: 0.8851 (m) cc_final: 0.8578 (t) REVERT: a 64 TYR cc_start: 0.8564 (m-80) cc_final: 0.7957 (m-80) REVERT: a 72 THR cc_start: 0.8091 (m) cc_final: 0.7541 (p) REVERT: a 74 LYS cc_start: 0.8412 (mmmt) cc_final: 0.7930 (mmmm) REVERT: a 102 GLN cc_start: 0.8386 (mm110) cc_final: 0.8113 (mm110) REVERT: a 136 GLU cc_start: 0.7814 (tt0) cc_final: 0.7614 (tt0) REVERT: a 138 TYR cc_start: 0.5898 (t80) cc_final: 0.5511 (t80) REVERT: a 156 LYS cc_start: 0.8086 (mppt) cc_final: 0.7730 (mppt) REVERT: a 167 HIS cc_start: 0.8175 (p90) cc_final: 0.7669 (p90) REVERT: a 168 GLN cc_start: 0.8236 (pm20) cc_final: 0.7729 (pm20) REVERT: a 195 VAL cc_start: 0.8425 (m) cc_final: 0.8185 (p) REVERT: a 219 ASP cc_start: 0.7986 (t0) cc_final: 0.7394 (p0) REVERT: a 239 ARG cc_start: 0.7931 (ttm110) cc_final: 0.7255 (ttm110) REVERT: a 242 ARG cc_start: 0.7296 (ttt180) cc_final: 0.7045 (ttt180) REVERT: a 262 LYS cc_start: 0.8329 (mmmt) cc_final: 0.8018 (mmmt) REVERT: a 270 GLU cc_start: 0.7797 (tp30) cc_final: 0.7458 (tp30) REVERT: a 297 LEU cc_start: 0.8559 (mm) cc_final: 0.8280 (mm) REVERT: a 302 ASN cc_start: 0.8265 (t0) cc_final: 0.7771 (t0) REVERT: a 355 TYR cc_start: 0.7897 (m-80) cc_final: 0.7131 (m-80) REVERT: a 358 ASN cc_start: 0.7310 (p0) cc_final: 0.7058 (m-40) REVERT: a 376 MET cc_start: 0.8813 (tmm) cc_final: 0.8411 (tmm) REVERT: a 390 ARG cc_start: 0.9068 (ttt-90) cc_final: 0.8071 (tpp-160) REVERT: b 13 ARG cc_start: 0.7552 (ptm160) cc_final: 0.7009 (tmm160) REVERT: b 16 ILE cc_start: 0.6277 (tt) cc_final: 0.6018 (tt) REVERT: b 21 ASN cc_start: 0.8671 (t0) cc_final: 0.8152 (t0) REVERT: b 37 ARG cc_start: 0.8293 (tpp-160) cc_final: 0.8090 (mmm-85) REVERT: b 52 MET cc_start: 0.7609 (mmm) cc_final: 0.7011 (mmm) REVERT: b 90 SER cc_start: 0.8286 (t) cc_final: 0.7513 (p) REVERT: b 97 TYR cc_start: 0.7386 (m-10) cc_final: 0.5725 (m-80) REVERT: b 130 PHE cc_start: 0.8264 (t80) cc_final: 0.7908 (t80) REVERT: b 137 LYS cc_start: 0.7937 (ttmm) cc_final: 0.7632 (mttt) REVERT: b 138 TYR cc_start: 0.6452 (t80) cc_final: 0.6077 (t80) REVERT: b 152 ARG cc_start: 0.7912 (ttm-80) cc_final: 0.7456 (ttm110) REVERT: b 153 TYR cc_start: 0.7879 (m-80) cc_final: 0.7306 (m-80) REVERT: b 167 HIS cc_start: 0.7709 (p90) cc_final: 0.7259 (p-80) REVERT: b 196 LYS cc_start: 0.7983 (ptpp) cc_final: 0.7588 (ptpp) REVERT: b 230 ASN cc_start: 0.7871 (p0) cc_final: 0.7014 (t0) REVERT: b 231 LYS cc_start: 0.8527 (ptpp) cc_final: 0.8053 (mttt) REVERT: b 232 LYS cc_start: 0.8115 (mttm) cc_final: 0.7882 (tppt) REVERT: b 236 ASN cc_start: 0.8952 (t0) cc_final: 0.8504 (t0) REVERT: b 270 GLU cc_start: 0.8272 (mt-10) cc_final: 0.8003 (mt-10) REVERT: b 274 GLU cc_start: 0.7775 (mp0) cc_final: 0.7462 (mp0) REVERT: b 281 ILE cc_start: 0.8741 (tt) cc_final: 0.8365 (tt) REVERT: b 283 HIS cc_start: 0.6562 (m170) cc_final: 0.6045 (m-70) REVERT: b 284 LEU cc_start: 0.9137 (pp) cc_final: 0.8880 (pp) REVERT: b 308 ILE cc_start: 0.9048 (mm) cc_final: 0.8754 (mm) REVERT: b 313 THR cc_start: 0.7483 (p) cc_final: 0.6927 (p) REVERT: b 321 GLU cc_start: 0.7545 (tp30) cc_final: 0.6626 (tp30) REVERT: b 368 LEU cc_start: 0.8163 (tp) cc_final: 0.7862 (mt) REVERT: b 376 MET cc_start: 0.8932 (mmp) cc_final: 0.8709 (mmm) REVERT: c 67 PHE cc_start: 0.8306 (p90) cc_final: 0.8070 (p90) REVERT: c 68 MET cc_start: 0.7848 (mmm) cc_final: 0.7483 (mmm) REVERT: c 82 HIS cc_start: 0.6421 (m-70) cc_final: 0.6033 (m-70) REVERT: c 102 GLN cc_start: 0.8498 (mt0) cc_final: 0.8137 (mt0) REVERT: c 143 GLU cc_start: 0.7363 (tm-30) cc_final: 0.6409 (tm-30) REVERT: c 166 MET cc_start: 0.5066 (mmt) cc_final: 0.4831 (mmt) REVERT: c 167 HIS cc_start: 0.6697 (p-80) cc_final: 0.6404 (p-80) REVERT: c 222 GLN cc_start: 0.8343 (mm-40) cc_final: 0.8127 (tm-30) REVERT: c 262 LYS cc_start: 0.8485 (mtpt) cc_final: 0.7966 (mtpp) REVERT: c 270 GLU cc_start: 0.8226 (tp30) cc_final: 0.7994 (tp30) REVERT: c 276 LYS cc_start: 0.8657 (mtpp) cc_final: 0.8205 (mtpp) REVERT: c 323 LEU cc_start: 0.7277 (pt) cc_final: 0.7016 (pt) REVERT: c 376 MET cc_start: 0.8818 (ttt) cc_final: 0.8298 (ttt) REVERT: d 15 TYR cc_start: 0.7125 (t80) cc_final: 0.6319 (t80) REVERT: d 16 ILE cc_start: 0.8633 (tt) cc_final: 0.7389 (tt) REVERT: d 21 ASN cc_start: 0.8741 (t0) cc_final: 0.8536 (t0) REVERT: d 31 ILE cc_start: 0.8142 (mm) cc_final: 0.7412 (tp) REVERT: d 46 ARG cc_start: 0.8229 (ttp80) cc_final: 0.7955 (ttp80) REVERT: d 48 GLN cc_start: 0.8237 (tt0) cc_final: 0.6418 (tt0) REVERT: d 52 MET cc_start: 0.7576 (ttp) cc_final: 0.7250 (mtm) REVERT: d 56 LYS cc_start: 0.9124 (ptmm) cc_final: 0.8726 (ptpp) REVERT: d 57 THR cc_start: 0.9235 (m) cc_final: 0.9000 (t) REVERT: d 58 ASP cc_start: 0.8145 (t70) cc_final: 0.7513 (t70) REVERT: d 65 MET cc_start: 0.6862 (ttm) cc_final: 0.5799 (ttm) REVERT: d 67 PHE cc_start: 0.8552 (p90) cc_final: 0.8330 (p90) REVERT: d 71 LYS cc_start: 0.8956 (mtpt) cc_final: 0.8735 (mttt) REVERT: d 80 ASN cc_start: 0.7947 (m-40) cc_final: 0.7034 (m-40) REVERT: d 81 LEU cc_start: 0.8830 (pp) cc_final: 0.8239 (pp) REVERT: d 119 ARG cc_start: 0.8449 (ptp-110) cc_final: 0.7436 (ptp-110) REVERT: d 127 LYS cc_start: 0.8780 (tppt) cc_final: 0.8542 (tppt) REVERT: d 139 ARG cc_start: 0.7093 (ptp-110) cc_final: 0.6732 (ptp-110) REVERT: d 166 MET cc_start: 0.7045 (mmt) cc_final: 0.6459 (mmt) REVERT: d 181 HIS cc_start: 0.9260 (t70) cc_final: 0.9027 (t70) REVERT: d 197 TYR cc_start: 0.6503 (t80) cc_final: 0.6209 (t80) REVERT: d 234 VAL cc_start: 0.7991 (p) cc_final: 0.7739 (p) REVERT: d 236 ASN cc_start: 0.8712 (p0) cc_final: 0.7976 (t0) REVERT: d 242 ARG cc_start: 0.7717 (ttt180) cc_final: 0.7484 (ttt180) REVERT: d 252 LEU cc_start: 0.8575 (mt) cc_final: 0.7815 (mt) REVERT: d 260 LYS cc_start: 0.8786 (ptmm) cc_final: 0.8535 (ptmm) REVERT: d 270 GLU cc_start: 0.8404 (tm-30) cc_final: 0.7756 (tm-30) REVERT: d 278 ARG cc_start: 0.7264 (mpt-90) cc_final: 0.7047 (mpt-90) REVERT: d 296 SER cc_start: 0.7689 (m) cc_final: 0.7341 (p) REVERT: d 324 GLU cc_start: 0.7984 (tt0) cc_final: 0.7774 (tt0) REVERT: d 355 TYR cc_start: 0.7521 (m-80) cc_final: 0.7015 (m-80) REVERT: d 356 TYR cc_start: 0.7502 (t80) cc_final: 0.7189 (t80) REVERT: d 388 ARG cc_start: 0.7671 (mmp80) cc_final: 0.7342 (mmp80) REVERT: d 398 LYS cc_start: 0.8908 (mttt) cc_final: 0.8511 (mttt) REVERT: e 25 SER cc_start: 0.7927 (p) cc_final: 0.7600 (p) REVERT: e 48 GLN cc_start: 0.7546 (tm-30) cc_final: 0.7088 (tm-30) REVERT: e 65 MET cc_start: 0.7729 (ttp) cc_final: 0.7032 (ttp) REVERT: e 137 LYS cc_start: 0.7055 (mttt) cc_final: 0.6479 (mtmt) REVERT: e 150 CYS cc_start: 0.6721 (p) cc_final: 0.5907 (p) REVERT: e 166 MET cc_start: 0.4302 (ppp) cc_final: 0.2957 (ppp) REVERT: e 212 ASP cc_start: 0.9246 (t0) cc_final: 0.8919 (t0) REVERT: e 233 TRP cc_start: 0.6728 (m-90) cc_final: 0.6465 (m-90) REVERT: e 260 LYS cc_start: 0.8625 (ttpt) cc_final: 0.8341 (ttpt) REVERT: e 278 ARG cc_start: 0.8658 (mtt180) cc_final: 0.8308 (mtt180) REVERT: e 300 ASP cc_start: 0.7789 (p0) cc_final: 0.7583 (p0) REVERT: e 308 ILE cc_start: 0.8358 (tt) cc_final: 0.8119 (tt) REVERT: e 312 THR cc_start: 0.8210 (t) cc_final: 0.7969 (p) REVERT: e 321 GLU cc_start: 0.8471 (pm20) cc_final: 0.8150 (pm20) outliers start: 17 outliers final: 3 residues processed: 1920 average time/residue: 0.2700 time to fit residues: 830.0891 Evaluate side-chains 1625 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1621 time to evaluate : 1.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 548 random chunks: chunk 358 optimal weight: 8.9990 chunk 529 optimal weight: 9.9990 chunk 452 optimal weight: 0.0010 chunk 277 optimal weight: 9.9990 chunk 22 optimal weight: 50.0000 chunk 320 optimal weight: 10.0000 chunk 127 optimal weight: 9.9990 chunk 503 optimal weight: 9.9990 chunk 270 optimal weight: 8.9990 chunk 316 optimal weight: 9.9990 chunk 132 optimal weight: 9.9990 overall best weight: 7.5994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 125 HIS ** A 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 100 ASN ** B 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 223 GLN ** B 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 392 HIS D 79 GLN D 102 GLN D 205 GLN D 236 GLN ** D 387 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 328 ASN ** P 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 119 ASN S 123 ASN ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 114 HIS a 236 ASN a 285 HIS a 350 HIS ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 194 GLN ** b 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 144 HIS c 213 HIS c 283 HIS ** c 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 102 GLN ** d 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 402 ASN e 95 HIS e 114 HIS e 181 HIS ** e 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3609 r_free = 0.3609 target = 0.118733 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3217 r_free = 0.3217 target = 0.092871 restraints weight = 100500.652| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3268 r_free = 0.3268 target = 0.096264 restraints weight = 56413.815| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3303 r_free = 0.3303 target = 0.098578 restraints weight = 36878.181| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3327 r_free = 0.3327 target = 0.100132 restraints weight = 26538.219| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.101343 restraints weight = 20644.681| |-----------------------------------------------------------------------------| r_work (final): 0.3301 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7624 moved from start: 0.5668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.100 42516 Z= 0.305 Angle : 0.875 20.541 57821 Z= 0.458 Chirality : 0.053 0.357 6227 Planarity : 0.007 0.109 7564 Dihedral : 7.971 87.931 6331 Min Nonbonded Distance : 2.341 Molprobity Statistics. All-atom Clashscore : 16.85 Ramachandran Plot: Outliers : 0.16 % Allowed : 9.80 % Favored : 90.03 % Rotamer: Outliers : 0.23 % Allowed : 5.35 % Favored : 94.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.00 % Twisted Proline : 0.53 % 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 (0.11), residues: 5499 helix: -0.13 (0.23), residues: 509 sheet: -1.11 (0.14), residues: 1367 loop : -1.85 (0.10), residues: 3623 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG A 268 TYR 0.040 0.003 TYR A 15 PHE 0.028 0.003 PHE A 81 TRP 0.042 0.003 TRP E 142 HIS 0.014 0.002 HIS A 118 Details of bonding type rmsd/Z covalent geometry : bond 0.00633 / 0.30 (42430) covalent geometry : angle 0.85518 / 0.45 (57633) SS BOND : bond 0.01847 / 1.53 ( 70) SS BOND : angle 2.27245 / 1.70 ( 140) hydrogen bonds : bond 0.04774 / 3.65 ( 1226) hydrogen bonds : angle 6.76032 / 4.97 ( 3030) link_BETA1-4 : bond 0.02419 / 1.88 ( 8) link_BETA1-4 : angle 7.02891 / 5.38 ( 24) link_NAG-ASN : bond 0.02147 / 1.68 ( 8) link_NAG-ASN : angle 3.08371 / 2.35 ( 24) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1919 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 1909 time to evaluate : 1.970 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: A 10 LYS cc_start: 0.8158 (mmmt) cc_final: 0.7933 (mmmt) REVERT: A 52 LYS cc_start: 0.8797 (ptpt) cc_final: 0.8514 (ptpt) REVERT: A 77 GLN cc_start: 0.9086 (mm110) cc_final: 0.8539 (mm110) REVERT: A 81 PHE cc_start: 0.6729 (t80) cc_final: 0.6506 (t80) REVERT: A 103 MET cc_start: 0.8050 (tmm) cc_final: 0.7711 (tmm) REVERT: A 109 GLU cc_start: 0.8247 (tt0) cc_final: 0.7994 (tt0) REVERT: A 113 GLU cc_start: 0.8849 (mp0) cc_final: 0.8253 (mp0) REVERT: A 118 HIS cc_start: 0.7603 (p-80) cc_final: 0.7144 (p-80) REVERT: A 125 HIS cc_start: 0.6351 (m90) cc_final: 0.6133 (m90) REVERT: A 130 GLN cc_start: 0.8338 (pm20) cc_final: 0.7795 (pm20) REVERT: A 143 ARG cc_start: 0.7654 (mmm-85) cc_final: 0.7293 (mmm-85) REVERT: A 178 VAL cc_start: 0.8273 (t) cc_final: 0.8072 (p) REVERT: A 184 GLU cc_start: 0.8287 (mp0) cc_final: 0.7961 (mp0) REVERT: A 188 TYR cc_start: 0.9126 (t80) cc_final: 0.8900 (t80) REVERT: A 197 LYS cc_start: 0.8325 (mtpp) cc_final: 0.7969 (mtpp) REVERT: A 200 SER cc_start: 0.8440 (t) cc_final: 0.8052 (p) REVERT: A 223 GLN cc_start: 0.7676 (pm20) cc_final: 0.7466 (pm20) REVERT: A 226 GLN cc_start: 0.8324 (tp40) cc_final: 0.7929 (tp40) REVERT: A 229 ILE cc_start: 0.8776 (tt) cc_final: 0.8386 (tt) REVERT: A 230 VAL cc_start: 0.8294 (t) cc_final: 0.8040 (p) REVERT: A 252 LEU cc_start: 0.8901 (mt) cc_final: 0.8388 (mm) REVERT: A 268 ARG cc_start: 0.7604 (mpp80) cc_final: 0.7296 (mpp80) REVERT: A 293 GLU cc_start: 0.8876 (mp0) cc_final: 0.8357 (mp0) REVERT: A 301 GLU cc_start: 0.7820 (pp20) cc_final: 0.7452 (pm20) REVERT: A 306 GLU cc_start: 0.8898 (pp20) cc_final: 0.8673 (tm-30) REVERT: A 344 ASP cc_start: 0.8629 (p0) cc_final: 0.8426 (p0) REVERT: A 367 LYS cc_start: 0.8906 (ptmt) cc_final: 0.8479 (ptmt) REVERT: B 10 LYS cc_start: 0.8565 (tppt) cc_final: 0.8359 (tppt) REVERT: B 35 ASN cc_start: 0.8382 (t0) cc_final: 0.7089 (t0) REVERT: B 71 LYS cc_start: 0.8475 (tppp) cc_final: 0.8089 (mmmt) REVERT: B 79 GLN cc_start: 0.8393 (tm-30) cc_final: 0.7215 (tm-30) REVERT: B 81 PHE cc_start: 0.8517 (m-80) cc_final: 0.7623 (m-80) REVERT: B 105 GLU cc_start: 0.7678 (pt0) cc_final: 0.7300 (pt0) REVERT: B 109 GLU cc_start: 0.7492 (mm-30) cc_final: 0.6717 (mm-30) REVERT: B 118 HIS cc_start: 0.8643 (p-80) cc_final: 0.7989 (p-80) REVERT: B 120 LYS cc_start: 0.7803 (mttp) cc_final: 0.7568 (mttp) REVERT: B 130 GLN cc_start: 0.7333 (mm-40) cc_final: 0.6856 (mm-40) REVERT: B 161 LYS cc_start: 0.8381 (tttm) cc_final: 0.8032 (tttm) REVERT: B 177 LYS cc_start: 0.8154 (pttt) cc_final: 0.7757 (ptmm) REVERT: B 221 LYS cc_start: 0.7916 (tptm) cc_final: 0.7370 (tptm) REVERT: B 223 GLN cc_start: 0.7419 (mp-120) cc_final: 0.6450 (mm110) REVERT: B 258 PHE cc_start: 0.8688 (m-80) cc_final: 0.8432 (m-10) REVERT: B 276 SER cc_start: 0.8463 (m) cc_final: 0.8245 (p) REVERT: B 306 GLU cc_start: 0.8809 (tm-30) cc_final: 0.8500 (tm-30) REVERT: B 322 LYS cc_start: 0.9378 (tptp) cc_final: 0.8988 (tptp) REVERT: B 340 ILE cc_start: 0.8766 (mt) cc_final: 0.8418 (mt) REVERT: B 341 LYS cc_start: 0.9022 (ttpp) cc_final: 0.8792 (ttpp) REVERT: B 359 THR cc_start: 0.8055 (t) cc_final: 0.7727 (t) REVERT: B 361 ASN cc_start: 0.8610 (m110) cc_final: 0.8275 (m110) REVERT: B 362 ILE cc_start: 0.9204 (mp) cc_final: 0.8772 (tt) REVERT: B 366 PHE cc_start: 0.8557 (p90) cc_final: 0.8315 (p90) REVERT: B 412 LYS cc_start: 0.8825 (ttmm) cc_final: 0.8158 (ttmm) REVERT: B 415 VAL cc_start: 0.8323 (m) cc_final: 0.8090 (p) REVERT: C 29 GLN cc_start: 0.8818 (tt0) cc_final: 0.7977 (tt0) REVERT: C 51 LYS cc_start: 0.8774 (mttp) cc_final: 0.8256 (tttp) REVERT: C 106 GLU cc_start: 0.8506 (tp30) cc_final: 0.8266 (tp30) REVERT: C 110 GLU cc_start: 0.7910 (tm-30) cc_final: 0.7188 (tm-30) REVERT: C 112 SER cc_start: 0.9276 (m) cc_final: 0.9022 (p) REVERT: C 114 ASP cc_start: 0.7821 (t70) cc_final: 0.6967 (t0) REVERT: C 143 ASP cc_start: 0.8528 (p0) cc_final: 0.8156 (t70) REVERT: C 156 ASP cc_start: 0.7588 (p0) cc_final: 0.7067 (p0) REVERT: C 174 LYS cc_start: 0.8544 (mttt) cc_final: 0.7823 (mtpt) REVERT: C 183 TYR cc_start: 0.7833 (m-80) cc_final: 0.7444 (m-80) REVERT: C 218 LYS cc_start: 0.8784 (tmtt) cc_final: 0.8222 (tmtt) REVERT: C 219 LEU cc_start: 0.8724 (mt) cc_final: 0.7604 (mt) REVERT: C 220 GLN cc_start: 0.8622 (mm110) cc_final: 0.7999 (mm110) REVERT: C 223 GLN cc_start: 0.7860 (pp30) cc_final: 0.7430 (pp30) REVERT: C 239 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8442 (mm-30) REVERT: C 251 ASP cc_start: 0.8921 (m-30) cc_final: 0.8644 (m-30) REVERT: C 296 ASP cc_start: 0.7933 (m-30) cc_final: 0.7583 (m-30) REVERT: C 300 LYS cc_start: 0.8785 (mttm) cc_final: 0.8411 (mttm) REVERT: C 319 LYS cc_start: 0.9029 (ttpt) cc_final: 0.8728 (ttpt) REVERT: C 322 LYS cc_start: 0.8202 (tptm) cc_final: 0.7854 (ttpp) REVERT: C 330 SER cc_start: 0.9282 (t) cc_final: 0.9079 (p) REVERT: C 339 GLU cc_start: 0.7908 (mp0) cc_final: 0.7706 (pm20) REVERT: C 344 LEU cc_start: 0.8999 (pt) cc_final: 0.7783 (tp) REVERT: C 364 LYS cc_start: 0.8815 (tmmt) cc_final: 0.8482 (tmmt) REVERT: C 382 LYS cc_start: 0.8708 (mttp) cc_final: 0.8318 (pttm) REVERT: C 393 THR cc_start: 0.8404 (m) cc_final: 0.8169 (p) REVERT: C 405 TRP cc_start: 0.8908 (t-100) cc_final: 0.8704 (t-100) REVERT: D 10 LYS cc_start: 0.8935 (pttm) cc_final: 0.8582 (pttm) REVERT: D 28 HIS cc_start: 0.7281 (t70) cc_final: 0.6991 (t70) REVERT: D 35 ASN cc_start: 0.8341 (t0) cc_final: 0.8071 (t0) REVERT: D 54 LYS cc_start: 0.8734 (ttpt) cc_final: 0.8260 (ttpt) REVERT: D 61 LYS cc_start: 0.7979 (tppp) cc_final: 0.7731 (ttmm) REVERT: D 67 GLN cc_start: 0.7861 (mp10) cc_final: 0.7616 (mp10) REVERT: D 70 SER cc_start: 0.9309 (m) cc_final: 0.9068 (t) REVERT: D 88 MET cc_start: 0.8607 (ttp) cc_final: 0.8156 (ttm) REVERT: D 113 GLU cc_start: 0.8405 (mm-30) cc_final: 0.8045 (mm-30) REVERT: D 117 ASP cc_start: 0.8519 (t70) cc_final: 0.8107 (t0) REVERT: D 123 LYS cc_start: 0.9053 (pttt) cc_final: 0.8852 (pttt) REVERT: D 130 GLN cc_start: 0.8560 (tt0) cc_final: 0.8302 (tt0) REVERT: D 176 ASN cc_start: 0.8710 (t0) cc_final: 0.8302 (t0) REVERT: D 188 TYR cc_start: 0.8217 (t80) cc_final: 0.7828 (t80) REVERT: D 197 LYS cc_start: 0.9081 (mtpt) cc_final: 0.8756 (mtpt) REVERT: D 205 GLN cc_start: 0.8041 (pt0) cc_final: 0.7338 (pt0) REVERT: D 217 ASN cc_start: 0.8170 (t0) cc_final: 0.7717 (t0) REVERT: D 219 ASN cc_start: 0.8974 (t0) cc_final: 0.8376 (t0) REVERT: D 221 LYS cc_start: 0.8401 (mmmm) cc_final: 0.7912 (mmmm) REVERT: D 224 ARG cc_start: 0.9215 (ptm-80) cc_final: 0.8996 (ptm160) REVERT: D 235 THR cc_start: 0.8494 (m) cc_final: 0.7896 (t) REVERT: D 243 ARG cc_start: 0.8228 (mmp80) cc_final: 0.7984 (mmp80) REVERT: D 254 ASP cc_start: 0.8935 (m-30) cc_final: 0.8485 (m-30) REVERT: D 271 ASN cc_start: 0.9302 (m110) cc_final: 0.9101 (m110) REVERT: D 301 GLU cc_start: 0.8112 (pp20) cc_final: 0.7791 (pp20) REVERT: D 343 ASN cc_start: 0.8800 (p0) cc_final: 0.8536 (p0) REVERT: D 361 ASN cc_start: 0.8368 (p0) cc_final: 0.7758 (p0) REVERT: D 382 LYS cc_start: 0.9122 (mtmm) cc_final: 0.8921 (mmtt) REVERT: E 9 ASN cc_start: 0.8396 (t0) cc_final: 0.7592 (t0) REVERT: E 13 ILE cc_start: 0.8422 (tp) cc_final: 0.8067 (tp) REVERT: E 30 GLN cc_start: 0.7063 (mp10) cc_final: 0.6492 (mp10) REVERT: E 32 GLN cc_start: 0.7111 (mm-40) cc_final: 0.6538 (mm-40) REVERT: E 33 LEU cc_start: 0.8621 (mp) cc_final: 0.8376 (mp) REVERT: E 45 GLU cc_start: 0.7912 (tp30) cc_final: 0.7261 (tp30) REVERT: E 50 LYS cc_start: 0.8285 (tttm) cc_final: 0.8073 (mtpp) REVERT: E 51 TYR cc_start: 0.8521 (p90) cc_final: 0.8266 (p90) REVERT: E 54 LYS cc_start: 0.8993 (tptt) cc_final: 0.8480 (tptt) REVERT: E 67 GLN cc_start: 0.7957 (mm110) cc_final: 0.7705 (mm110) REVERT: E 76 TYR cc_start: 0.7329 (t80) cc_final: 0.6940 (t80) REVERT: E 79 GLN cc_start: 0.8373 (tm-30) cc_final: 0.8161 (tm-30) REVERT: E 97 ASP cc_start: 0.8613 (t0) cc_final: 0.8365 (t70) REVERT: E 103 MET cc_start: 0.8076 (tmm) cc_final: 0.7741 (tmm) REVERT: E 105 GLU cc_start: 0.7464 (pt0) cc_final: 0.6513 (pt0) REVERT: E 110 ARG cc_start: 0.7824 (ttp80) cc_final: 0.7509 (ttp80) REVERT: E 123 LYS cc_start: 0.8780 (mtmt) cc_final: 0.8440 (mtmt) REVERT: E 163 ILE cc_start: 0.7663 (mt) cc_final: 0.7349 (tp) REVERT: E 188 TYR cc_start: 0.8221 (t80) cc_final: 0.7599 (t80) REVERT: E 195 THR cc_start: 0.8378 (m) cc_final: 0.8151 (p) REVERT: E 197 LYS cc_start: 0.8519 (mmmt) cc_final: 0.7806 (mmmt) REVERT: E 201 PHE cc_start: 0.8925 (t80) cc_final: 0.8503 (t80) REVERT: E 217 ASN cc_start: 0.7927 (t0) cc_final: 0.7392 (t0) REVERT: E 231 HIS cc_start: 0.8659 (t70) cc_final: 0.7901 (t-90) REVERT: E 332 HIS cc_start: 0.7024 (t-90) cc_final: 0.5850 (t70) REVERT: E 363 HIS cc_start: 0.8648 (m-70) cc_final: 0.8070 (m-70) REVERT: E 369 GLN cc_start: 0.8641 (tt0) cc_final: 0.8304 (tm-30) REVERT: E 382 LYS cc_start: 0.8886 (mppt) cc_final: 0.8330 (mmtm) REVERT: E 412 LYS cc_start: 0.8792 (mtpp) cc_final: 0.8435 (mtpp) REVERT: P 106 MET cc_start: 0.6283 (ttm) cc_final: 0.5919 (ttm) REVERT: P 132 ARG cc_start: 0.8031 (mtt90) cc_final: 0.7688 (ttm110) REVERT: P 160 ASP cc_start: 0.8592 (t0) cc_final: 0.8315 (t0) REVERT: P 165 ASP cc_start: 0.6649 (m-30) cc_final: 0.6297 (m-30) REVERT: P 181 LYS cc_start: 0.8367 (tmmt) cc_final: 0.8077 (tttt) REVERT: P 186 TYR cc_start: 0.7869 (m-80) cc_final: 0.7655 (m-80) REVERT: P 220 LYS cc_start: 0.8065 (mtpt) cc_final: 0.7859 (mtpt) REVERT: P 245 ASN cc_start: 0.8698 (p0) cc_final: 0.8421 (p0) REVERT: P 252 LYS cc_start: 0.8207 (ptmm) cc_final: 0.7615 (ttmt) REVERT: P 254 THR cc_start: 0.9239 (m) cc_final: 0.8868 (p) REVERT: Q 104 MET cc_start: 0.4338 (ptt) cc_final: 0.3918 (ptt) REVERT: Q 135 LYS cc_start: 0.8649 (tmmt) cc_final: 0.8358 (tmtt) REVERT: Q 142 ARG cc_start: 0.8519 (mmp80) cc_final: 0.8238 (mmp80) REVERT: Q 145 ASN cc_start: 0.7743 (t0) cc_final: 0.7541 (t0) REVERT: Q 154 LYS cc_start: 0.8527 (mptt) cc_final: 0.8086 (mptt) REVERT: Q 155 LYS cc_start: 0.8210 (mtmm) cc_final: 0.7558 (mtmm) REVERT: Q 190 HIS cc_start: 0.8899 (m90) cc_final: 0.8383 (m-70) REVERT: Q 247 LYS cc_start: 0.9097 (mttt) cc_final: 0.8789 (mttt) REVERT: R 106 MET cc_start: 0.7428 (ttm) cc_final: 0.6859 (ttm) REVERT: R 112 LYS cc_start: 0.8677 (mmmt) cc_final: 0.8294 (mmmt) REVERT: R 114 PHE cc_start: 0.8787 (m-80) cc_final: 0.8342 (m-80) REVERT: R 116 ILE cc_start: 0.8953 (mt) cc_final: 0.8742 (mt) REVERT: R 123 ASN cc_start: 0.8602 (m110) cc_final: 0.8142 (m110) REVERT: R 127 CYS cc_start: 0.8847 (p) cc_final: 0.8390 (p) REVERT: R 132 ARG cc_start: 0.8195 (mtp85) cc_final: 0.7172 (mtp85) REVERT: R 135 LYS cc_start: 0.8650 (tmmt) cc_final: 0.8060 (tmmt) REVERT: R 144 ASP cc_start: 0.8526 (t0) cc_final: 0.8160 (t0) REVERT: R 145 ASN cc_start: 0.8975 (t0) cc_final: 0.8441 (m110) REVERT: R 171 LYS cc_start: 0.8605 (ttmt) cc_final: 0.8306 (ttmt) REVERT: R 204 ARG cc_start: 0.8506 (ttm170) cc_final: 0.8028 (ttm110) REVERT: R 222 ARG cc_start: 0.8517 (ptp-110) cc_final: 0.8259 (mtm110) REVERT: R 228 LEU cc_start: 0.8987 (mm) cc_final: 0.8416 (mm) REVERT: R 232 ASN cc_start: 0.7552 (m-40) cc_final: 0.7287 (m-40) REVERT: R 252 LYS cc_start: 0.8413 (ptmt) cc_final: 0.8175 (ptpp) REVERT: S 116 ILE cc_start: 0.8703 (mt) cc_final: 0.8305 (mp) REVERT: S 117 MET cc_start: 0.8053 (mmp) cc_final: 0.7398 (mmp) REVERT: S 119 ASN cc_start: 0.8388 (m110) cc_final: 0.7430 (m110) REVERT: S 121 GLN cc_start: 0.8553 (mm-40) cc_final: 0.7823 (mm110) REVERT: S 127 CYS cc_start: 0.8417 (p) cc_final: 0.7986 (t) REVERT: S 128 VAL cc_start: 0.8678 (m) cc_final: 0.8421 (m) REVERT: S 132 ARG cc_start: 0.8256 (mmt90) cc_final: 0.8022 (mtt180) REVERT: S 134 PHE cc_start: 0.8821 (m-80) cc_final: 0.8304 (m-10) REVERT: S 148 LEU cc_start: 0.9327 (tp) cc_final: 0.9085 (tp) REVERT: S 170 MET cc_start: 0.8313 (mtp) cc_final: 0.7977 (mpp) REVERT: S 186 TYR cc_start: 0.8322 (m-80) cc_final: 0.8029 (m-80) REVERT: S 211 ASP cc_start: 0.7911 (p0) cc_final: 0.7684 (p0) REVERT: S 216 ILE cc_start: 0.8467 (mm) cc_final: 0.7978 (mm) REVERT: S 244 TRP cc_start: 0.7775 (m-90) cc_final: 0.7289 (m-90) REVERT: S 245 ASN cc_start: 0.8287 (t0) cc_final: 0.7906 (t0) REVERT: T 106 MET cc_start: 0.6490 (ttm) cc_final: 0.6166 (ttm) REVERT: T 118 LEU cc_start: 0.9293 (tp) cc_final: 0.8821 (tp) REVERT: T 138 HIS cc_start: 0.7738 (t70) cc_final: 0.7484 (t70) REVERT: T 146 GLU cc_start: 0.8801 (pp20) cc_final: 0.8295 (pp20) REVERT: T 152 LYS cc_start: 0.9032 (tttt) cc_final: 0.8388 (mttt) REVERT: T 178 THR cc_start: 0.8269 (t) cc_final: 0.8057 (t) REVERT: T 186 TYR cc_start: 0.7794 (m-80) cc_final: 0.7250 (m-80) REVERT: T 188 TRP cc_start: 0.8271 (p90) cc_final: 0.7820 (p-90) REVERT: T 200 PHE cc_start: 0.8925 (m-80) cc_final: 0.8704 (m-10) REVERT: T 216 ILE cc_start: 0.8536 (mp) cc_final: 0.8297 (mp) REVERT: T 236 ARG cc_start: 0.8176 (ttt90) cc_final: 0.7962 (ttt90) REVERT: T 252 LYS cc_start: 0.8510 (ptpp) cc_final: 0.8256 (ptpp) REVERT: a 8 GLN cc_start: 0.8535 (tt0) cc_final: 0.8243 (tp40) REVERT: a 33 ILE cc_start: 0.8883 (mm) cc_final: 0.8667 (mm) REVERT: a 34 GLU cc_start: 0.7517 (mp0) cc_final: 0.7123 (pm20) REVERT: a 37 ARG cc_start: 0.8196 (mmm-85) cc_final: 0.7988 (mmm-85) REVERT: a 44 VAL cc_start: 0.9156 (m) cc_final: 0.8725 (t) REVERT: a 72 THR cc_start: 0.8607 (m) cc_final: 0.8025 (p) REVERT: a 74 LYS cc_start: 0.8485 (mmmt) cc_final: 0.7661 (mmmm) REVERT: a 100 LEU cc_start: 0.8617 (tp) cc_final: 0.8224 (tp) REVERT: a 156 LYS cc_start: 0.8692 (mppt) cc_final: 0.8293 (mppt) REVERT: a 166 MET cc_start: 0.7686 (mtm) cc_final: 0.5286 (mtm) REVERT: a 167 HIS cc_start: 0.8337 (p90) cc_final: 0.7815 (p90) REVERT: a 168 GLN cc_start: 0.8344 (pm20) cc_final: 0.7752 (pm20) REVERT: a 203 ASP cc_start: 0.7452 (p0) cc_final: 0.7107 (p0) REVERT: a 239 ARG cc_start: 0.8177 (ttm110) cc_final: 0.7938 (ttm110) REVERT: a 242 ARG cc_start: 0.7824 (ttt180) cc_final: 0.7546 (ttt180) REVERT: a 260 LYS cc_start: 0.8885 (tttm) cc_final: 0.8288 (tppp) REVERT: a 262 LYS cc_start: 0.8241 (mmmt) cc_final: 0.7886 (mmmt) REVERT: a 270 GLU cc_start: 0.8307 (tp30) cc_final: 0.7969 (tp30) REVERT: a 297 LEU cc_start: 0.8742 (mm) cc_final: 0.8372 (mm) REVERT: a 302 ASN cc_start: 0.8457 (t0) cc_final: 0.7997 (t0) REVERT: a 316 PHE cc_start: 0.8712 (m-10) cc_final: 0.8328 (m-10) REVERT: a 327 TRP cc_start: 0.8972 (t-100) cc_final: 0.8482 (t-100) REVERT: a 355 TYR cc_start: 0.8061 (m-80) cc_final: 0.7313 (m-80) REVERT: a 358 ASN cc_start: 0.7792 (p0) cc_final: 0.6946 (m-40) REVERT: a 390 ARG cc_start: 0.9105 (ttt-90) cc_final: 0.8116 (tpp-160) REVERT: b 3 ASP cc_start: 0.8534 (m-30) cc_final: 0.8297 (m-30) REVERT: b 10 LYS cc_start: 0.8639 (tppt) cc_final: 0.8215 (tppt) REVERT: b 13 ARG cc_start: 0.7613 (ptm160) cc_final: 0.7014 (tmm160) REVERT: b 21 ASN cc_start: 0.8695 (t0) cc_final: 0.8183 (t0) REVERT: b 37 ARG cc_start: 0.8590 (tpp-160) cc_final: 0.8278 (tpp80) REVERT: b 52 MET cc_start: 0.7973 (mmm) cc_final: 0.7617 (mmm) REVERT: b 65 MET cc_start: 0.8189 (ttp) cc_final: 0.7973 (ttp) REVERT: b 90 SER cc_start: 0.9284 (t) cc_final: 0.8939 (p) REVERT: b 97 TYR cc_start: 0.7532 (m-10) cc_final: 0.6927 (m-80) REVERT: b 111 VAL cc_start: 0.8681 (p) cc_final: 0.8480 (m) REVERT: b 137 LYS cc_start: 0.8392 (ttmm) cc_final: 0.8148 (mttt) REVERT: b 152 ARG cc_start: 0.8042 (ttm-80) cc_final: 0.7585 (ttm110) REVERT: b 153 TYR cc_start: 0.8635 (m-80) cc_final: 0.7909 (m-80) REVERT: b 163 TYR cc_start: 0.8039 (m-80) cc_final: 0.7792 (m-80) REVERT: b 196 LYS cc_start: 0.8251 (ptpp) cc_final: 0.7853 (ptpp) REVERT: b 236 ASN cc_start: 0.9049 (t0) cc_final: 0.8748 (t0) REVERT: b 244 GLU cc_start: 0.7994 (tp30) cc_final: 0.7711 (tp30) REVERT: b 262 LYS cc_start: 0.8281 (mmtt) cc_final: 0.7911 (mmtt) REVERT: b 272 LEU cc_start: 0.9193 (mt) cc_final: 0.8858 (mt) REVERT: b 274 GLU cc_start: 0.7808 (mp0) cc_final: 0.7194 (mp0) REVERT: b 283 HIS cc_start: 0.7264 (m170) cc_final: 0.6624 (m-70) REVERT: b 284 LEU cc_start: 0.9270 (pp) cc_final: 0.9012 (pp) REVERT: b 308 ILE cc_start: 0.9089 (mm) cc_final: 0.8780 (mm) REVERT: b 313 THR cc_start: 0.8383 (p) cc_final: 0.8056 (p) REVERT: b 339 GLU cc_start: 0.6984 (mp0) cc_final: 0.6186 (mp0) REVERT: b 346 HIS cc_start: 0.8258 (p90) cc_final: 0.8032 (p90) REVERT: b 390 ARG cc_start: 0.8096 (pmt-80) cc_final: 0.7132 (pmt-80) REVERT: c 35 GLU cc_start: 0.8469 (mt-10) cc_final: 0.8240 (mt-10) REVERT: c 76 ILE cc_start: 0.8052 (tt) cc_final: 0.7847 (tt) REVERT: c 102 GLN cc_start: 0.8717 (mt0) cc_final: 0.8386 (mt0) REVERT: c 127 LYS cc_start: 0.9146 (pttm) cc_final: 0.8861 (pttm) REVERT: c 164 VAL cc_start: 0.8568 (t) cc_final: 0.8300 (p) REVERT: c 166 MET cc_start: 0.5946 (mmt) cc_final: 0.5538 (mmt) REVERT: c 167 HIS cc_start: 0.6845 (p-80) cc_final: 0.6568 (p-80) REVERT: c 222 GLN cc_start: 0.8483 (mm-40) cc_final: 0.7949 (tm-30) REVERT: c 234 VAL cc_start: 0.8857 (t) cc_final: 0.8563 (p) REVERT: c 252 LEU cc_start: 0.8792 (tp) cc_final: 0.8459 (tp) REVERT: c 262 LYS cc_start: 0.8861 (mtpt) cc_final: 0.8124 (mtpp) REVERT: c 274 GLU cc_start: 0.8439 (tt0) cc_final: 0.7961 (tt0) REVERT: c 276 LYS cc_start: 0.8850 (mtpp) cc_final: 0.8453 (mtpp) REVERT: c 304 THR cc_start: 0.7902 (m) cc_final: 0.7603 (p) REVERT: c 308 ILE cc_start: 0.9130 (mt) cc_final: 0.8884 (mm) REVERT: c 376 MET cc_start: 0.8844 (ttt) cc_final: 0.8378 (ttt) REVERT: d 15 TYR cc_start: 0.7785 (t80) cc_final: 0.6812 (t80) REVERT: d 16 ILE cc_start: 0.8956 (tt) cc_final: 0.7682 (tt) REVERT: d 21 ASN cc_start: 0.8751 (t0) cc_final: 0.8375 (t0) REVERT: d 31 ILE cc_start: 0.8434 (mm) cc_final: 0.7721 (tp) REVERT: d 33 ILE cc_start: 0.8099 (mm) cc_final: 0.7830 (mm) REVERT: d 35 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7513 (mt-10) REVERT: d 36 VAL cc_start: 0.9139 (t) cc_final: 0.8874 (p) REVERT: d 41 HIS cc_start: 0.6688 (m90) cc_final: 0.6392 (m90) REVERT: d 52 MET cc_start: 0.7867 (ttp) cc_final: 0.7440 (mtm) REVERT: d 58 ASP cc_start: 0.8286 (t70) cc_final: 0.8004 (t70) REVERT: d 65 MET cc_start: 0.7139 (ttm) cc_final: 0.6893 (ttm) REVERT: d 67 PHE cc_start: 0.8958 (p90) cc_final: 0.8664 (p90) REVERT: d 80 ASN cc_start: 0.7904 (m-40) cc_final: 0.6709 (m-40) REVERT: d 81 LEU cc_start: 0.8749 (pp) cc_final: 0.8148 (pp) REVERT: d 107 ASP cc_start: 0.8044 (m-30) cc_final: 0.7320 (m-30) REVERT: d 127 LYS cc_start: 0.9144 (tppt) cc_final: 0.8769 (tppt) REVERT: d 129 GLU cc_start: 0.7615 (tt0) cc_final: 0.7346 (tt0) REVERT: d 148 LEU cc_start: 0.9112 (mm) cc_final: 0.8738 (mm) REVERT: d 166 MET cc_start: 0.6810 (mmt) cc_final: 0.6378 (mmt) REVERT: d 184 LYS cc_start: 0.8861 (mmmt) cc_final: 0.8656 (mmmt) REVERT: d 197 TYR cc_start: 0.6611 (t80) cc_final: 0.6337 (t80) REVERT: d 252 LEU cc_start: 0.8644 (mt) cc_final: 0.7967 (mt) REVERT: d 262 LYS cc_start: 0.8757 (mmmt) cc_final: 0.8236 (mmmt) REVERT: d 276 LYS cc_start: 0.8771 (ptpt) cc_final: 0.8510 (ptpt) REVERT: d 306 GLN cc_start: 0.8615 (pp30) cc_final: 0.8164 (pp30) REVERT: d 308 ILE cc_start: 0.8924 (pt) cc_final: 0.8649 (pt) REVERT: d 309 GLU cc_start: 0.7656 (tt0) cc_final: 0.7421 (tt0) REVERT: d 319 THR cc_start: 0.8767 (t) cc_final: 0.8419 (t) REVERT: d 351 GLU cc_start: 0.8182 (mm-30) cc_final: 0.7307 (mm-30) REVERT: d 355 TYR cc_start: 0.7730 (m-80) cc_final: 0.7227 (m-80) REVERT: d 376 MET cc_start: 0.7228 (mtm) cc_final: 0.6890 (mtm) REVERT: d 397 TYR cc_start: 0.7959 (m-80) cc_final: 0.7709 (m-80) REVERT: e 3 ASP cc_start: 0.8159 (m-30) cc_final: 0.7871 (m-30) REVERT: e 9 TYR cc_start: 0.7821 (m-80) cc_final: 0.7538 (m-80) REVERT: e 39 ASP cc_start: 0.7939 (m-30) cc_final: 0.7463 (m-30) REVERT: e 41 HIS cc_start: 0.8195 (m90) cc_final: 0.7764 (m90) REVERT: e 48 GLN cc_start: 0.8190 (tm-30) cc_final: 0.7589 (tm-30) REVERT: e 64 TYR cc_start: 0.8297 (m-80) cc_final: 0.7957 (m-80) REVERT: e 65 MET cc_start: 0.7719 (ttp) cc_final: 0.7151 (ttp) REVERT: e 97 TYR cc_start: 0.7648 (m-80) cc_final: 0.6990 (m-80) REVERT: e 127 LYS cc_start: 0.8828 (pttt) cc_final: 0.8553 (pttt) REVERT: e 135 ARG cc_start: 0.8126 (ttm170) cc_final: 0.7083 (ttm170) REVERT: e 136 GLU cc_start: 0.7756 (pm20) cc_final: 0.7412 (tm-30) REVERT: e 151 ASN cc_start: 0.8445 (p0) cc_final: 0.7798 (p0) REVERT: e 152 ARG cc_start: 0.7487 (mtm110) cc_final: 0.7265 (ptp-110) REVERT: e 163 TYR cc_start: 0.7723 (m-80) cc_final: 0.7218 (m-80) REVERT: e 166 MET cc_start: 0.5480 (ppp) cc_final: 0.4469 (ppp) REVERT: e 168 GLN cc_start: 0.8030 (mm-40) cc_final: 0.7231 (pm20) REVERT: e 171 LEU cc_start: 0.8567 (pp) cc_final: 0.8341 (pp) REVERT: e 175 HIS cc_start: 0.8832 (p90) cc_final: 0.8127 (p90) REVERT: e 212 ASP cc_start: 0.9296 (t0) cc_final: 0.8981 (t0) REVERT: e 242 ARG cc_start: 0.8309 (ttp80) cc_final: 0.7915 (ttm170) REVERT: e 251 LYS cc_start: 0.8441 (mtpt) cc_final: 0.8145 (mtpt) REVERT: e 256 PHE cc_start: 0.8322 (m-80) cc_final: 0.7881 (m-80) REVERT: e 260 LYS cc_start: 0.8987 (ttpt) cc_final: 0.8714 (ttpt) REVERT: e 277 HIS cc_start: 0.8127 (t70) cc_final: 0.7770 (t70) REVERT: e 278 ARG cc_start: 0.8874 (mtt180) cc_final: 0.8550 (mtt180) REVERT: e 296 SER cc_start: 0.8120 (t) cc_final: 0.7805 (p) REVERT: e 300 ASP cc_start: 0.8357 (p0) cc_final: 0.7968 (p0) REVERT: e 302 ASN cc_start: 0.8356 (p0) cc_final: 0.6897 (p0) REVERT: e 306 GLN cc_start: 0.8351 (pp30) cc_final: 0.8035 (pp30) REVERT: e 312 THR cc_start: 0.8634 (t) cc_final: 0.8337 (p) REVERT: e 321 GLU cc_start: 0.8645 (pm20) cc_final: 0.8393 (pm20) REVERT: e 327 TRP cc_start: 0.8569 (t-100) cc_final: 0.8357 (t-100) REVERT: e 334 ARG cc_start: 0.7382 (ptt-90) cc_final: 0.7029 (ptp-170) REVERT: e 384 TRP cc_start: 0.7682 (t-100) cc_final: 0.7449 (t-100) REVERT: e 393 CYS cc_start: 0.8685 (m) cc_final: 0.8214 (t) REVERT: e 416 LYS cc_start: 0.7995 (mptt) cc_final: 0.7413 (mptt) outliers start: 10 outliers final: 3 residues processed: 1916 average time/residue: 0.2680 time to fit residues: 825.2745 Evaluate side-chains 1667 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1664 time to evaluate : 1.581 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 548 random chunks: chunk 136 optimal weight: 10.0000 chunk 62 optimal weight: 3.9990 chunk 133 optimal weight: 0.9980 chunk 80 optimal weight: 1.9990 chunk 377 optimal weight: 8.9990 chunk 21 optimal weight: 40.0000 chunk 478 optimal weight: 5.9990 chunk 461 optimal weight: 4.9990 chunk 368 optimal weight: 10.0000 chunk 249 optimal weight: 6.9990 chunk 387 optimal weight: 10.0000 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 343 ASN A 361 ASN B 9 ASN ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 100 ASN ** B 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 236 GLN ** C 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 268 ASN ** C 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 100 ASN D 187 ASN D 205 GLN D 271 ASN D 328 ASN E 9 ASN ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 223 GLN E 226 GLN ** E 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 121 GLN ** Q 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 176 GLN S 138 HIS ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 168 GLN ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 176 GLN ** T 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 236 ASN b 283 HIS c 41 HIS c 120 HIS c 213 HIS c 288 HIS c 338 GLN ** d 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 102 GLN ** d 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 402 ASN e 21 ASN e 181 HIS e 213 HIS e 253 HIS ** e 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.119641 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3252 r_free = 0.3252 target = 0.095638 restraints weight = 102545.943| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3306 r_free = 0.3306 target = 0.099096 restraints weight = 56397.331| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.101604 restraints weight = 36236.484| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.103342 restraints weight = 25288.203| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.104595 restraints weight = 18901.757| |-----------------------------------------------------------------------------| r_work (final): 0.3342 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7572 moved from start: 0.6307 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 42516 Z= 0.180 Angle : 0.759 18.348 57821 Z= 0.392 Chirality : 0.050 0.369 6227 Planarity : 0.006 0.108 7564 Dihedral : 7.388 87.931 6331 Min Nonbonded Distance : 2.306 Molprobity Statistics. All-atom Clashscore : 14.16 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.62 % Favored : 91.20 % Rotamer: Outliers : 0.18 % Allowed : 3.55 % Favored : 96.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -2.05 (0.11), residues: 5499 helix: 0.11 (0.24), residues: 495 sheet: -1.04 (0.14), residues: 1365 loop : -1.79 (0.10), residues: 3639 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG a 295 TYR 0.028 0.002 TYR Q 163 PHE 0.018 0.002 PHE C 434 TRP 0.025 0.002 TRP E 171 HIS 0.012 0.001 HIS E 231 Details of bonding type rmsd/Z covalent geometry : bond 0.00383 / 0.18 (42430) covalent geometry : angle 0.73580 / 0.38 (57633) SS BOND : bond 0.00420 / 0.32 ( 70) SS BOND : angle 2.49521 / 1.88 ( 140) hydrogen bonds : bond 0.03998 / 3.07 ( 1226) hydrogen bonds : angle 6.38351 / 4.71 ( 3030) link_BETA1-4 : bond 0.03144 / 2.16 ( 8) link_BETA1-4 : angle 6.82423 / 5.34 ( 24) link_NAG-ASN : bond 0.00384 / 0.29 ( 8) link_NAG-ASN : angle 2.50411 / 1.90 ( 24) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1890 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 1882 time to evaluate : 1.626 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: A 10 LYS cc_start: 0.8194 (mmmt) cc_final: 0.7983 (mmmt) REVERT: A 43 ASN cc_start: 0.8840 (t0) cc_final: 0.8509 (p0) REVERT: A 52 LYS cc_start: 0.8860 (ptpt) cc_final: 0.8513 (ptpt) REVERT: A 54 LYS cc_start: 0.9034 (tmtt) cc_final: 0.8643 (tmtt) REVERT: A 77 GLN cc_start: 0.9120 (mm110) cc_final: 0.8721 (mm-40) REVERT: A 103 MET cc_start: 0.8149 (tmm) cc_final: 0.7694 (tmm) REVERT: A 109 GLU cc_start: 0.8298 (tt0) cc_final: 0.8071 (tt0) REVERT: A 113 GLU cc_start: 0.8857 (mp0) cc_final: 0.8401 (mp0) REVERT: A 116 ILE cc_start: 0.9164 (mp) cc_final: 0.8651 (tt) REVERT: A 118 HIS cc_start: 0.7481 (p-80) cc_final: 0.7097 (p-80) REVERT: A 123 LYS cc_start: 0.8491 (mmtp) cc_final: 0.8266 (mmmm) REVERT: A 125 HIS cc_start: 0.6708 (m90) cc_final: 0.6254 (m90) REVERT: A 130 GLN cc_start: 0.8372 (pm20) cc_final: 0.7764 (pm20) REVERT: A 178 VAL cc_start: 0.8277 (t) cc_final: 0.8037 (p) REVERT: A 184 GLU cc_start: 0.8448 (mp0) cc_final: 0.7766 (mp0) REVERT: A 192 GLU cc_start: 0.8506 (tp30) cc_final: 0.8237 (tp30) REVERT: A 226 GLN cc_start: 0.8329 (tp40) cc_final: 0.7883 (tp40) REVERT: A 230 VAL cc_start: 0.8300 (t) cc_final: 0.7956 (p) REVERT: A 252 LEU cc_start: 0.8946 (mt) cc_final: 0.8618 (mt) REVERT: A 268 ARG cc_start: 0.7725 (mpp80) cc_final: 0.7360 (mpp80) REVERT: A 301 GLU cc_start: 0.7984 (pp20) cc_final: 0.7650 (pp20) REVERT: A 306 GLU cc_start: 0.8873 (pp20) cc_final: 0.8607 (tm-30) REVERT: A 312 ASP cc_start: 0.8132 (t0) cc_final: 0.7887 (t0) REVERT: A 367 LYS cc_start: 0.8881 (ptmt) cc_final: 0.8465 (ptmt) REVERT: B 10 LYS cc_start: 0.8571 (tppt) cc_final: 0.8341 (tppt) REVERT: B 32 GLN cc_start: 0.8639 (tp40) cc_final: 0.8424 (tp40) REVERT: B 76 TYR cc_start: 0.8694 (t80) cc_final: 0.8415 (t80) REVERT: B 79 GLN cc_start: 0.8361 (tm-30) cc_final: 0.7565 (tm-30) REVERT: B 81 PHE cc_start: 0.8514 (m-80) cc_final: 0.8121 (m-10) REVERT: B 105 GLU cc_start: 0.7866 (pt0) cc_final: 0.7386 (pt0) REVERT: B 107 TYR cc_start: 0.8393 (p90) cc_final: 0.7228 (p90) REVERT: B 109 GLU cc_start: 0.7553 (mm-30) cc_final: 0.6746 (mm-30) REVERT: B 116 ILE cc_start: 0.9268 (pt) cc_final: 0.8981 (pt) REVERT: B 117 ASP cc_start: 0.8225 (t0) cc_final: 0.7990 (t0) REVERT: B 118 HIS cc_start: 0.8688 (p-80) cc_final: 0.8087 (p-80) REVERT: B 161 LYS cc_start: 0.8295 (tttm) cc_final: 0.8018 (tttm) REVERT: B 186 TYR cc_start: 0.7705 (m-80) cc_final: 0.7484 (m-80) REVERT: B 190 PHE cc_start: 0.8368 (p90) cc_final: 0.7876 (p90) REVERT: B 197 LYS cc_start: 0.8615 (mtmt) cc_final: 0.8345 (mtmt) REVERT: B 221 LYS cc_start: 0.8078 (tptm) cc_final: 0.7544 (tptm) REVERT: B 226 GLN cc_start: 0.8156 (mt0) cc_final: 0.7890 (mt0) REVERT: B 262 ILE cc_start: 0.8722 (mp) cc_final: 0.8318 (mp) REVERT: B 270 GLU cc_start: 0.8100 (pt0) cc_final: 0.7154 (pm20) REVERT: B 276 SER cc_start: 0.8387 (m) cc_final: 0.8095 (p) REVERT: B 306 GLU cc_start: 0.8773 (tm-30) cc_final: 0.8342 (tm-30) REVERT: B 325 LYS cc_start: 0.8580 (pptt) cc_final: 0.8367 (pptt) REVERT: B 340 ILE cc_start: 0.8723 (mt) cc_final: 0.8384 (mt) REVERT: B 341 LYS cc_start: 0.8971 (ttpp) cc_final: 0.8694 (ttpp) REVERT: B 361 ASN cc_start: 0.8656 (m110) cc_final: 0.8337 (m110) REVERT: B 362 ILE cc_start: 0.9311 (mp) cc_final: 0.8800 (tt) REVERT: B 367 LYS cc_start: 0.8299 (tttm) cc_final: 0.8031 (tppt) REVERT: B 386 ASP cc_start: 0.7844 (m-30) cc_final: 0.7610 (m-30) REVERT: B 394 GLN cc_start: 0.7418 (pp30) cc_final: 0.7174 (pp30) REVERT: B 412 LYS cc_start: 0.8761 (ttmm) cc_final: 0.8103 (ttmm) REVERT: B 415 VAL cc_start: 0.8306 (m) cc_final: 0.8064 (p) REVERT: C 7 LYS cc_start: 0.8482 (mmpt) cc_final: 0.8207 (mmpt) REVERT: C 13 LYS cc_start: 0.8503 (mttm) cc_final: 0.8112 (mttt) REVERT: C 26 LEU cc_start: 0.7503 (mm) cc_final: 0.7251 (tp) REVERT: C 27 GLN cc_start: 0.8204 (mm110) cc_final: 0.7974 (mm110) REVERT: C 29 GLN cc_start: 0.8875 (tt0) cc_final: 0.8209 (tt0) REVERT: C 30 LEU cc_start: 0.8551 (mp) cc_final: 0.8346 (mm) REVERT: C 51 LYS cc_start: 0.8830 (mttp) cc_final: 0.8273 (tttp) REVERT: C 85 MET cc_start: 0.8434 (tmm) cc_final: 0.7989 (tmm) REVERT: C 86 TRP cc_start: 0.9028 (p-90) cc_final: 0.8439 (p90) REVERT: C 94 ASP cc_start: 0.8642 (p0) cc_final: 0.8421 (p0) REVERT: C 100 MET cc_start: 0.8240 (tmm) cc_final: 0.8021 (tmm) REVERT: C 106 GLU cc_start: 0.8444 (tp30) cc_final: 0.8115 (tp30) REVERT: C 110 GLU cc_start: 0.7893 (tm-30) cc_final: 0.7108 (tm-30) REVERT: C 114 ASP cc_start: 0.7816 (t70) cc_final: 0.6788 (t0) REVERT: C 156 ASP cc_start: 0.7477 (p0) cc_final: 0.6915 (p0) REVERT: C 174 LYS cc_start: 0.8708 (mttt) cc_final: 0.8280 (mttm) REVERT: C 202 GLN cc_start: 0.6799 (mp-120) cc_final: 0.6517 (mp-120) REVERT: C 219 LEU cc_start: 0.8797 (mt) cc_final: 0.8443 (mt) REVERT: C 220 GLN cc_start: 0.8492 (mm110) cc_final: 0.8186 (mm-40) REVERT: C 251 ASP cc_start: 0.8882 (m-30) cc_final: 0.8575 (m-30) REVERT: C 287 ARG cc_start: 0.8178 (mtp85) cc_final: 0.7794 (mtp85) REVERT: C 300 LYS cc_start: 0.8824 (mttm) cc_final: 0.8436 (mttm) REVERT: C 322 LYS cc_start: 0.8299 (tptm) cc_final: 0.7998 (ttpp) REVERT: C 332 SER cc_start: 0.8966 (m) cc_final: 0.8601 (t) REVERT: C 338 LYS cc_start: 0.8601 (tptp) cc_final: 0.7720 (ttpp) REVERT: C 339 GLU cc_start: 0.7829 (mp0) cc_final: 0.6940 (mp0) REVERT: C 341 ASP cc_start: 0.8434 (t0) cc_final: 0.8097 (p0) REVERT: C 344 LEU cc_start: 0.9047 (pt) cc_final: 0.7938 (tp) REVERT: C 382 LYS cc_start: 0.8672 (mttp) cc_final: 0.8330 (pttm) REVERT: D 10 LYS cc_start: 0.9013 (pttm) cc_final: 0.8702 (pttm) REVERT: D 30 GLN cc_start: 0.8466 (mm-40) cc_final: 0.8047 (mm110) REVERT: D 35 ASN cc_start: 0.8181 (t0) cc_final: 0.7952 (t0) REVERT: D 50 LYS cc_start: 0.8467 (ttmm) cc_final: 0.8238 (tptt) REVERT: D 54 LYS cc_start: 0.8747 (ttpt) cc_final: 0.8254 (ttpt) REVERT: D 61 LYS cc_start: 0.7388 (tppp) cc_final: 0.6740 (ttmm) REVERT: D 67 GLN cc_start: 0.7811 (mp10) cc_final: 0.7605 (mp10) REVERT: D 70 SER cc_start: 0.9275 (m) cc_final: 0.9027 (t) REVERT: D 75 ASP cc_start: 0.8540 (m-30) cc_final: 0.8139 (m-30) REVERT: D 88 MET cc_start: 0.8607 (ttp) cc_final: 0.7978 (ttm) REVERT: D 95 PHE cc_start: 0.8229 (t80) cc_final: 0.7894 (t80) REVERT: D 113 GLU cc_start: 0.8496 (mm-30) cc_final: 0.7991 (mm-30) REVERT: D 117 ASP cc_start: 0.8398 (t70) cc_final: 0.8012 (t0) REVERT: D 130 GLN cc_start: 0.8313 (tt0) cc_final: 0.8097 (tt0) REVERT: D 132 MET cc_start: 0.8401 (tpp) cc_final: 0.7899 (tpp) REVERT: D 150 ASN cc_start: 0.8364 (m110) cc_final: 0.8051 (m110) REVERT: D 176 ASN cc_start: 0.8756 (t0) cc_final: 0.8431 (t0) REVERT: D 186 TYR cc_start: 0.8343 (m-80) cc_final: 0.8115 (m-10) REVERT: D 188 TYR cc_start: 0.8252 (t80) cc_final: 0.7775 (t80) REVERT: D 197 LYS cc_start: 0.9074 (mtpt) cc_final: 0.8656 (mtpt) REVERT: D 205 GLN cc_start: 0.8256 (pt0) cc_final: 0.7541 (pt0) REVERT: D 211 SER cc_start: 0.8837 (m) cc_final: 0.8358 (p) REVERT: D 217 ASN cc_start: 0.8229 (t0) cc_final: 0.7730 (t0) REVERT: D 219 ASN cc_start: 0.9056 (t0) cc_final: 0.8462 (t0) REVERT: D 221 LYS cc_start: 0.8297 (mmmm) cc_final: 0.7944 (mmmm) REVERT: D 224 ARG cc_start: 0.9198 (ptm-80) cc_final: 0.8883 (ptm-80) REVERT: D 235 THR cc_start: 0.8322 (m) cc_final: 0.7774 (t) REVERT: D 242 GLU cc_start: 0.8125 (mt-10) cc_final: 0.7014 (mt-10) REVERT: D 243 ARG cc_start: 0.8047 (mmp80) cc_final: 0.7673 (mmp80) REVERT: D 254 ASP cc_start: 0.8786 (m-30) cc_final: 0.8217 (m-30) REVERT: D 262 ILE cc_start: 0.8702 (mm) cc_final: 0.8476 (mm) REVERT: D 268 ARG cc_start: 0.7998 (ttp-110) cc_final: 0.7623 (ttp-110) REVERT: D 271 ASN cc_start: 0.9224 (m-40) cc_final: 0.9023 (m110) REVERT: D 279 ILE cc_start: 0.8811 (mp) cc_final: 0.8560 (mp) REVERT: D 301 GLU cc_start: 0.8242 (pp20) cc_final: 0.7733 (tm-30) REVERT: D 322 LYS cc_start: 0.8923 (tppt) cc_final: 0.8688 (tppt) REVERT: D 361 ASN cc_start: 0.8480 (p0) cc_final: 0.7884 (m-40) REVERT: E 9 ASN cc_start: 0.8315 (t0) cc_final: 0.7748 (t0) REVERT: E 13 ILE cc_start: 0.8498 (tp) cc_final: 0.8167 (tp) REVERT: E 32 GLN cc_start: 0.7507 (mm-40) cc_final: 0.7139 (mm-40) REVERT: E 33 LEU cc_start: 0.8670 (mp) cc_final: 0.8398 (mp) REVERT: E 45 GLU cc_start: 0.7889 (tp30) cc_final: 0.7422 (tp30) REVERT: E 54 LYS cc_start: 0.9054 (tptt) cc_final: 0.8625 (tptt) REVERT: E 67 GLN cc_start: 0.8031 (mm110) cc_final: 0.7739 (mm110) REVERT: E 76 TYR cc_start: 0.7435 (t80) cc_final: 0.6741 (t80) REVERT: E 80 VAL cc_start: 0.9148 (t) cc_final: 0.8840 (m) REVERT: E 97 ASP cc_start: 0.8721 (t0) cc_final: 0.8385 (t70) REVERT: E 103 MET cc_start: 0.8314 (tmm) cc_final: 0.7703 (tmm) REVERT: E 105 GLU cc_start: 0.7438 (pt0) cc_final: 0.6419 (pt0) REVERT: E 123 LYS cc_start: 0.8791 (mtmt) cc_final: 0.8530 (mtmt) REVERT: E 188 TYR cc_start: 0.8425 (t80) cc_final: 0.7619 (t80) REVERT: E 192 GLU cc_start: 0.8530 (mm-30) cc_final: 0.8218 (mm-30) REVERT: E 195 THR cc_start: 0.8375 (m) cc_final: 0.8040 (p) REVERT: E 197 LYS cc_start: 0.8741 (mmmt) cc_final: 0.8120 (mmmt) REVERT: E 201 PHE cc_start: 0.8870 (t80) cc_final: 0.8422 (t80) REVERT: E 217 ASN cc_start: 0.7942 (t0) cc_final: 0.7431 (t0) REVERT: E 221 LYS cc_start: 0.8570 (ttmt) cc_final: 0.8290 (ttmt) REVERT: E 226 GLN cc_start: 0.8596 (OUTLIER) cc_final: 0.8353 (pp30) REVERT: E 231 HIS cc_start: 0.8309 (t70) cc_final: 0.7563 (t70) REVERT: E 254 ASP cc_start: 0.8964 (m-30) cc_final: 0.8761 (m-30) REVERT: E 319 VAL cc_start: 0.8540 (p) cc_final: 0.8167 (p) REVERT: E 325 LYS cc_start: 0.9303 (tttm) cc_final: 0.9086 (ttpp) REVERT: E 328 ASN cc_start: 0.7800 (m110) cc_final: 0.7477 (m-40) REVERT: E 332 HIS cc_start: 0.6989 (t-90) cc_final: 0.6035 (t70) REVERT: E 357 PHE cc_start: 0.8438 (p90) cc_final: 0.8188 (p90) REVERT: E 361 ASN cc_start: 0.8213 (t0) cc_final: 0.7971 (t0) REVERT: E 369 GLN cc_start: 0.8681 (tt0) cc_final: 0.8323 (tm-30) REVERT: E 380 ASP cc_start: 0.7978 (p0) cc_final: 0.7718 (p0) REVERT: E 382 LYS cc_start: 0.8946 (mppt) cc_final: 0.8412 (mmtm) REVERT: E 391 TYR cc_start: 0.7054 (m-80) cc_final: 0.6820 (m-80) REVERT: P 106 MET cc_start: 0.6167 (ttm) cc_final: 0.5798 (ttm) REVERT: P 132 ARG cc_start: 0.7926 (mtt90) cc_final: 0.7677 (ttm110) REVERT: P 137 LEU cc_start: 0.8757 (tt) cc_final: 0.8505 (tt) REVERT: P 160 ASP cc_start: 0.8537 (t0) cc_final: 0.8060 (t0) REVERT: P 165 ASP cc_start: 0.6342 (m-30) cc_final: 0.6019 (m-30) REVERT: P 181 LYS cc_start: 0.8371 (tmmt) cc_final: 0.7919 (tttt) REVERT: P 189 HIS cc_start: 0.8468 (t-170) cc_final: 0.8129 (t-170) REVERT: P 220 LYS cc_start: 0.8173 (mtpt) cc_final: 0.7962 (mtpp) REVERT: P 252 LYS cc_start: 0.8000 (ptmm) cc_final: 0.7790 (ttmt) REVERT: P 254 THR cc_start: 0.9194 (m) cc_final: 0.8933 (p) REVERT: Q 104 MET cc_start: 0.4361 (ptt) cc_final: 0.3892 (ptt) REVERT: Q 135 LYS cc_start: 0.8773 (tmmt) cc_final: 0.7778 (tmtt) REVERT: Q 170 MET cc_start: 0.8244 (mtt) cc_final: 0.7728 (mtt) REVERT: Q 190 HIS cc_start: 0.8862 (m90) cc_final: 0.8493 (m-70) REVERT: Q 200 PHE cc_start: 0.8502 (m-10) cc_final: 0.8117 (m-10) REVERT: Q 245 ASN cc_start: 0.8769 (t0) cc_final: 0.8568 (t0) REVERT: Q 247 LYS cc_start: 0.9062 (mttt) cc_final: 0.8765 (mttt) REVERT: R 106 MET cc_start: 0.7302 (ttm) cc_final: 0.6774 (ttm) REVERT: R 112 LYS cc_start: 0.8887 (mmmt) cc_final: 0.8633 (mmmt) REVERT: R 114 PHE cc_start: 0.8783 (m-80) cc_final: 0.8389 (m-80) REVERT: R 123 ASN cc_start: 0.8589 (m110) cc_final: 0.8200 (m110) REVERT: R 127 CYS cc_start: 0.8715 (p) cc_final: 0.8006 (p) REVERT: R 132 ARG cc_start: 0.8042 (mtp85) cc_final: 0.7197 (mtp85) REVERT: R 135 LYS cc_start: 0.8639 (tmmt) cc_final: 0.8067 (tmmt) REVERT: R 140 GLU cc_start: 0.8048 (pm20) cc_final: 0.7677 (pm20) REVERT: R 143 ILE cc_start: 0.9065 (mp) cc_final: 0.8298 (mp) REVERT: R 171 LYS cc_start: 0.8586 (ttmt) cc_final: 0.8268 (ttmt) REVERT: R 201 THR cc_start: 0.8296 (t) cc_final: 0.6753 (t) REVERT: R 204 ARG cc_start: 0.8460 (ttm170) cc_final: 0.8142 (ttm110) REVERT: R 211 ASP cc_start: 0.8915 (m-30) cc_final: 0.7341 (t0) REVERT: R 222 ARG cc_start: 0.8412 (ptp-110) cc_final: 0.8142 (mtm110) REVERT: R 228 LEU cc_start: 0.8893 (mm) cc_final: 0.8045 (mt) REVERT: R 232 ASN cc_start: 0.7426 (m-40) cc_final: 0.7215 (m-40) REVERT: R 237 THR cc_start: 0.8605 (m) cc_final: 0.8389 (m) REVERT: R 252 LYS cc_start: 0.8427 (ptmt) cc_final: 0.8167 (ptpt) REVERT: S 106 MET cc_start: 0.5485 (ttm) cc_final: 0.5270 (ttm) REVERT: S 111 ASP cc_start: 0.5598 (m-30) cc_final: 0.5280 (m-30) REVERT: S 116 ILE cc_start: 0.8752 (mt) cc_final: 0.8342 (mp) REVERT: S 117 MET cc_start: 0.7960 (mmp) cc_final: 0.7402 (mmp) REVERT: S 121 GLN cc_start: 0.8341 (mm-40) cc_final: 0.7651 (mm110) REVERT: S 128 VAL cc_start: 0.8642 (m) cc_final: 0.8334 (p) REVERT: S 132 ARG cc_start: 0.8312 (mmt90) cc_final: 0.7957 (mtt180) REVERT: S 134 PHE cc_start: 0.8839 (m-80) cc_final: 0.8158 (m-10) REVERT: S 170 MET cc_start: 0.8257 (mtp) cc_final: 0.7897 (mpp) REVERT: S 174 THR cc_start: 0.7866 (p) cc_final: 0.7643 (p) REVERT: S 176 GLN cc_start: 0.6792 (tm-30) cc_final: 0.6516 (tm-30) REVERT: S 186 TYR cc_start: 0.8223 (m-80) cc_final: 0.7952 (m-80) REVERT: S 188 TRP cc_start: 0.7932 (p90) cc_final: 0.7508 (p90) REVERT: S 211 ASP cc_start: 0.7675 (p0) cc_final: 0.7449 (p0) REVERT: S 216 ILE cc_start: 0.8462 (mm) cc_final: 0.8043 (mm) REVERT: S 235 SER cc_start: 0.8685 (p) cc_final: 0.8378 (p) REVERT: S 244 TRP cc_start: 0.7747 (m-90) cc_final: 0.6956 (m-90) REVERT: T 106 MET cc_start: 0.6245 (ttm) cc_final: 0.5933 (ttm) REVERT: T 116 ILE cc_start: 0.7912 (mp) cc_final: 0.7694 (mp) REVERT: T 128 VAL cc_start: 0.8497 (t) cc_final: 0.8286 (t) REVERT: T 137 LEU cc_start: 0.8064 (tp) cc_final: 0.7673 (tp) REVERT: T 145 ASN cc_start: 0.8764 (t0) cc_final: 0.8531 (t0) REVERT: T 146 GLU cc_start: 0.8593 (pp20) cc_final: 0.8261 (pp20) REVERT: T 163 TYR cc_start: 0.8240 (p90) cc_final: 0.7470 (p90) REVERT: T 169 CYS cc_start: 0.9129 (m) cc_final: 0.8922 (p) REVERT: T 178 THR cc_start: 0.8181 (t) cc_final: 0.7945 (t) REVERT: T 188 TRP cc_start: 0.8204 (p90) cc_final: 0.7599 (p-90) REVERT: T 250 THR cc_start: 0.8210 (m) cc_final: 0.7778 (p) REVERT: a 8 GLN cc_start: 0.8397 (tt0) cc_final: 0.8103 (tp40) REVERT: a 34 GLU cc_start: 0.7391 (mp0) cc_final: 0.6826 (mp0) REVERT: a 37 ARG cc_start: 0.8169 (mmm-85) cc_final: 0.7922 (mmm-85) REVERT: a 44 VAL cc_start: 0.9462 (m) cc_final: 0.9194 (t) REVERT: a 74 LYS cc_start: 0.8468 (mmmt) cc_final: 0.7817 (mmmm) REVERT: a 93 SER cc_start: 0.8724 (t) cc_final: 0.8506 (p) REVERT: a 100 LEU cc_start: 0.8657 (tp) cc_final: 0.8310 (tp) REVERT: a 136 GLU cc_start: 0.7614 (tt0) cc_final: 0.7319 (tt0) REVERT: a 137 LYS cc_start: 0.8939 (mtmt) cc_final: 0.8694 (mttt) REVERT: a 138 TYR cc_start: 0.8644 (p90) cc_final: 0.8442 (p90) REVERT: a 148 LEU cc_start: 0.9364 (tp) cc_final: 0.9118 (tt) REVERT: a 152 ARG cc_start: 0.8490 (ttm-80) cc_final: 0.8015 (ttm-80) REVERT: a 154 THR cc_start: 0.7688 (t) cc_final: 0.7445 (p) REVERT: a 167 HIS cc_start: 0.8315 (p90) cc_final: 0.7692 (p90) REVERT: a 168 GLN cc_start: 0.8312 (pm20) cc_final: 0.7744 (pm20) REVERT: a 236 ASN cc_start: 0.9140 (t0) cc_final: 0.8809 (t0) REVERT: a 239 ARG cc_start: 0.7989 (ttm110) cc_final: 0.7728 (ttm110) REVERT: a 242 ARG cc_start: 0.7666 (ttt180) cc_final: 0.7451 (ttt180) REVERT: a 260 LYS cc_start: 0.8826 (tttm) cc_final: 0.8307 (tppp) REVERT: a 262 LYS cc_start: 0.8497 (mmmt) cc_final: 0.7514 (mmmt) REVERT: a 270 GLU cc_start: 0.8268 (tp30) cc_final: 0.8004 (tp30) REVERT: a 285 HIS cc_start: 0.2405 (t-170) cc_final: 0.1502 (t70) REVERT: a 297 LEU cc_start: 0.8705 (mm) cc_final: 0.8418 (mm) REVERT: a 302 ASN cc_start: 0.8483 (t0) cc_final: 0.8008 (t0) REVERT: a 316 PHE cc_start: 0.8667 (m-10) cc_final: 0.8445 (m-10) REVERT: a 327 TRP cc_start: 0.8913 (t-100) cc_final: 0.8580 (t-100) REVERT: a 355 TYR cc_start: 0.8031 (m-80) cc_final: 0.7256 (m-80) REVERT: a 358 ASN cc_start: 0.7700 (p0) cc_final: 0.6825 (m-40) REVERT: a 390 ARG cc_start: 0.9095 (ttt-90) cc_final: 0.8116 (tpp-160) REVERT: b 10 LYS cc_start: 0.8620 (tppt) cc_final: 0.8173 (tppt) REVERT: b 13 ARG cc_start: 0.7732 (ptm160) cc_final: 0.7196 (tmm160) REVERT: b 16 ILE cc_start: 0.7142 (tt) cc_final: 0.6760 (tt) REVERT: b 21 ASN cc_start: 0.8863 (t0) cc_final: 0.8276 (t0) REVERT: b 37 ARG cc_start: 0.8620 (tpp-160) cc_final: 0.8296 (tpp80) REVERT: b 52 MET cc_start: 0.8025 (mmm) cc_final: 0.7731 (mmm) REVERT: b 64 TYR cc_start: 0.6901 (m-10) cc_final: 0.6697 (m-10) REVERT: b 65 MET cc_start: 0.8217 (ttp) cc_final: 0.7771 (ttp) REVERT: b 74 LYS cc_start: 0.7813 (mtmm) cc_final: 0.7327 (mtmm) REVERT: b 90 SER cc_start: 0.9228 (t) cc_final: 0.8902 (p) REVERT: b 102 GLN cc_start: 0.8740 (tt0) cc_final: 0.8453 (tt0) REVERT: b 137 LYS cc_start: 0.8493 (ttmm) cc_final: 0.8277 (mttt) REVERT: b 152 ARG cc_start: 0.8035 (ttm-80) cc_final: 0.7551 (ttm110) REVERT: b 153 TYR cc_start: 0.8620 (m-80) cc_final: 0.7858 (m-80) REVERT: b 163 TYR cc_start: 0.8132 (m-80) cc_final: 0.7835 (m-80) REVERT: b 196 LYS cc_start: 0.8364 (ptpp) cc_final: 0.7907 (ptpp) REVERT: b 235 TYR cc_start: 0.8992 (t80) cc_final: 0.8744 (t80) REVERT: b 236 ASN cc_start: 0.9100 (t0) cc_final: 0.8735 (t0) REVERT: b 244 GLU cc_start: 0.7879 (tp30) cc_final: 0.7577 (tp30) REVERT: b 262 LYS cc_start: 0.8258 (mmtt) cc_final: 0.7976 (mmtt) REVERT: b 272 LEU cc_start: 0.9147 (mt) cc_final: 0.8718 (mm) REVERT: b 274 GLU cc_start: 0.7610 (mp0) cc_final: 0.6660 (mp0) REVERT: b 281 ILE cc_start: 0.8792 (tt) cc_final: 0.8293 (tt) REVERT: b 283 HIS cc_start: 0.7047 (OUTLIER) cc_final: 0.6384 (m-70) REVERT: b 284 LEU cc_start: 0.8953 (pp) cc_final: 0.8727 (pp) REVERT: b 300 ASP cc_start: 0.8708 (t0) cc_final: 0.8367 (t70) REVERT: b 308 ILE cc_start: 0.9088 (mm) cc_final: 0.8711 (mm) REVERT: b 339 GLU cc_start: 0.6587 (mp0) cc_final: 0.6200 (mp0) REVERT: b 346 HIS cc_start: 0.8214 (p90) cc_final: 0.7984 (p90) REVERT: c 35 GLU cc_start: 0.8423 (mt-10) cc_final: 0.8214 (mt-10) REVERT: c 84 ARG cc_start: 0.8449 (mtp180) cc_final: 0.7793 (ttm-80) REVERT: c 102 GLN cc_start: 0.8702 (mt0) cc_final: 0.8269 (mt0) REVERT: c 120 HIS cc_start: 0.7501 (m-70) cc_final: 0.6965 (m90) REVERT: c 127 LYS cc_start: 0.9163 (pttm) cc_final: 0.8725 (pttm) REVERT: c 138 TYR cc_start: 0.8170 (p90) cc_final: 0.7924 (p90) REVERT: c 164 VAL cc_start: 0.8640 (t) cc_final: 0.8336 (p) REVERT: c 166 MET cc_start: 0.5953 (mmt) cc_final: 0.5553 (mmt) REVERT: c 167 HIS cc_start: 0.6782 (p-80) cc_final: 0.6346 (p-80) REVERT: c 219 ASP cc_start: 0.8216 (p0) cc_final: 0.7998 (p0) REVERT: c 233 TRP cc_start: 0.8372 (m-90) cc_final: 0.7978 (m100) REVERT: c 234 VAL cc_start: 0.8864 (t) cc_final: 0.8509 (p) REVERT: c 252 LEU cc_start: 0.8714 (tp) cc_final: 0.8437 (tp) REVERT: c 262 LYS cc_start: 0.8876 (mtpt) cc_final: 0.8401 (mtpp) REVERT: c 274 GLU cc_start: 0.8321 (tt0) cc_final: 0.7940 (tt0) REVERT: c 276 LYS cc_start: 0.8869 (mtpp) cc_final: 0.8521 (mtpp) REVERT: c 294 THR cc_start: 0.8421 (p) cc_final: 0.7883 (p) REVERT: c 304 THR cc_start: 0.8149 (m) cc_final: 0.7845 (p) REVERT: c 376 MET cc_start: 0.8876 (ttt) cc_final: 0.8359 (ttt) REVERT: d 15 TYR cc_start: 0.7672 (t80) cc_final: 0.6720 (t80) REVERT: d 21 ASN cc_start: 0.8652 (t0) cc_final: 0.8059 (t0) REVERT: d 35 GLU cc_start: 0.7810 (mt-10) cc_final: 0.7529 (mt-10) REVERT: d 52 MET cc_start: 0.7762 (ttp) cc_final: 0.7292 (mtm) REVERT: d 65 MET cc_start: 0.7265 (ttm) cc_final: 0.5959 (ttm) REVERT: d 71 LYS cc_start: 0.9037 (mtpt) cc_final: 0.8754 (mttt) REVERT: d 77 LYS cc_start: 0.8415 (mmmt) cc_final: 0.7816 (mmmt) REVERT: d 80 ASN cc_start: 0.8034 (m-40) cc_final: 0.6768 (m-40) REVERT: d 81 LEU cc_start: 0.8686 (pp) cc_final: 0.8121 (pp) REVERT: d 102 GLN cc_start: 0.7624 (OUTLIER) cc_final: 0.7376 (pp30) REVERT: d 107 ASP cc_start: 0.8119 (m-30) cc_final: 0.7364 (m-30) REVERT: d 127 LYS cc_start: 0.9189 (tppt) cc_final: 0.8753 (tppt) REVERT: d 129 GLU cc_start: 0.7589 (tt0) cc_final: 0.7371 (tt0) REVERT: d 143 GLU cc_start: 0.8397 (tm-30) cc_final: 0.8163 (tm-30) REVERT: d 152 ARG cc_start: 0.7234 (mpp80) cc_final: 0.7027 (mtt90) REVERT: d 166 MET cc_start: 0.6723 (mmt) cc_final: 0.6202 (mmt) REVERT: d 177 LEU cc_start: 0.8829 (mm) cc_final: 0.8523 (mm) REVERT: d 181 HIS cc_start: 0.9234 (t70) cc_final: 0.9020 (t70) REVERT: d 184 LYS cc_start: 0.8908 (mmmt) cc_final: 0.8651 (mmmt) REVERT: d 197 TYR cc_start: 0.6521 (t80) cc_final: 0.6137 (t80) REVERT: d 235 TYR cc_start: 0.8517 (t80) cc_final: 0.8188 (t80) REVERT: d 252 LEU cc_start: 0.8708 (mt) cc_final: 0.7941 (mt) REVERT: d 260 LYS cc_start: 0.9057 (ptmt) cc_final: 0.8793 (ptmt) REVERT: d 262 LYS cc_start: 0.8675 (mmmt) cc_final: 0.8160 (mmmt) REVERT: d 270 GLU cc_start: 0.8617 (tm-30) cc_final: 0.8088 (tm-30) REVERT: d 282 LEU cc_start: 0.8704 (tt) cc_final: 0.8013 (tt) REVERT: d 284 LEU cc_start: 0.8765 (mt) cc_final: 0.8185 (mm) REVERT: d 306 GLN cc_start: 0.8654 (pp30) cc_final: 0.8139 (pp30) REVERT: d 307 TRP cc_start: 0.8565 (m-10) cc_final: 0.8335 (m-10) REVERT: d 309 GLU cc_start: 0.7685 (tt0) cc_final: 0.7468 (tt0) REVERT: d 351 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7326 (mm-30) REVERT: d 355 TYR cc_start: 0.7604 (m-80) cc_final: 0.7114 (m-80) REVERT: d 376 MET cc_start: 0.7237 (mtm) cc_final: 0.6918 (mtm) REVERT: d 388 ARG cc_start: 0.7517 (mmp80) cc_final: 0.7302 (mmp80) REVERT: d 397 TYR cc_start: 0.7909 (m-80) cc_final: 0.7613 (m-80) REVERT: e 39 ASP cc_start: 0.7816 (m-30) cc_final: 0.7354 (m-30) REVERT: e 46 ARG cc_start: 0.8416 (ttp-170) cc_final: 0.7675 (tmm-80) REVERT: e 48 GLN cc_start: 0.8070 (tm-30) cc_final: 0.7634 (tm-30) REVERT: e 64 TYR cc_start: 0.8125 (m-80) cc_final: 0.7569 (m-80) REVERT: e 65 MET cc_start: 0.7748 (ttp) cc_final: 0.7012 (ttp) REVERT: e 97 TYR cc_start: 0.7701 (m-80) cc_final: 0.7100 (m-80) REVERT: e 121 THR cc_start: 0.8011 (m) cc_final: 0.7654 (p) REVERT: e 127 LYS cc_start: 0.8830 (pttt) cc_final: 0.8537 (pttt) REVERT: e 135 ARG cc_start: 0.8032 (ttm170) cc_final: 0.7175 (ttm170) REVERT: e 152 ARG cc_start: 0.7824 (mtm110) cc_final: 0.7071 (mmm-85) REVERT: e 163 TYR cc_start: 0.7560 (m-80) cc_final: 0.7176 (m-80) REVERT: e 166 MET cc_start: 0.5115 (ppp) cc_final: 0.4558 (ppp) REVERT: e 171 LEU cc_start: 0.8563 (pp) cc_final: 0.8296 (pp) REVERT: e 175 HIS cc_start: 0.8772 (p90) cc_final: 0.8087 (p90) REVERT: e 212 ASP cc_start: 0.9230 (t0) cc_final: 0.8938 (t0) REVERT: e 219 ASP cc_start: 0.8146 (m-30) cc_final: 0.7846 (m-30) REVERT: e 242 ARG cc_start: 0.8276 (ttp80) cc_final: 0.7869 (ttm170) REVERT: e 248 PHE cc_start: 0.8473 (t80) cc_final: 0.8233 (t80) REVERT: e 251 LYS cc_start: 0.8317 (mtpt) cc_final: 0.8072 (mtpt) REVERT: e 256 PHE cc_start: 0.8305 (m-80) cc_final: 0.8026 (m-80) REVERT: e 272 LEU cc_start: 0.9175 (mm) cc_final: 0.8912 (mm) REVERT: e 277 HIS cc_start: 0.8220 (t70) cc_final: 0.7896 (t70) REVERT: e 278 ARG cc_start: 0.8762 (mtt180) cc_final: 0.8487 (mtt180) REVERT: e 296 SER cc_start: 0.8075 (t) cc_final: 0.7620 (p) REVERT: e 300 ASP cc_start: 0.8253 (p0) cc_final: 0.7759 (p0) REVERT: e 302 ASN cc_start: 0.8363 (p0) cc_final: 0.6885 (p0) REVERT: e 306 GLN cc_start: 0.8226 (pp30) cc_final: 0.7885 (pp30) REVERT: e 308 ILE cc_start: 0.8858 (tt) cc_final: 0.8610 (tt) REVERT: e 312 THR cc_start: 0.8690 (t) cc_final: 0.8297 (p) REVERT: e 321 GLU cc_start: 0.8671 (pm20) cc_final: 0.8439 (pm20) outliers start: 8 outliers final: 1 residues processed: 1884 average time/residue: 0.2700 time to fit residues: 815.7500 Evaluate side-chains 1622 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1618 time to evaluate : 1.590 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 548 random chunks: chunk 136 optimal weight: 4.9990 chunk 484 optimal weight: 9.9990 chunk 369 optimal weight: 6.9990 chunk 187 optimal weight: 6.9990 chunk 4 optimal weight: 50.0000 chunk 60 optimal weight: 8.9990 chunk 340 optimal weight: 6.9990 chunk 542 optimal weight: 5.9990 chunk 353 optimal weight: 10.0000 chunk 451 optimal weight: 9.9990 chunk 87 optimal weight: 20.0000 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 231 HIS ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 100 ASN ** B 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 271 ASN C 32 ASN ** C 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 122 HIS ** C 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 3 HIS E 79 GLN ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 183 HIS P 232 ASN ** Q 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 194 GLN ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 114 HIS a 285 HIS a 350 HIS ** b 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 338 GLN c 350 HIS d 102 GLN ** d 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 329 ASN ** d 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 402 ASN ** e 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3572 r_free = 0.3572 target = 0.115596 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3183 r_free = 0.3183 target = 0.091898 restraints weight = 103547.461| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3236 r_free = 0.3236 target = 0.095267 restraints weight = 57041.462| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3274 r_free = 0.3274 target = 0.097674 restraints weight = 36762.100| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3301 r_free = 0.3301 target = 0.099387 restraints weight = 25733.725| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.100591 restraints weight = 19252.713| |-----------------------------------------------------------------------------| r_work (final): 0.3269 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7702 moved from start: 0.7216 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.092 42516 Z= 0.255 Angle : 0.811 18.711 57821 Z= 0.420 Chirality : 0.051 0.360 6227 Planarity : 0.006 0.108 7564 Dihedral : 7.518 85.144 6331 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 16.16 Ramachandran Plot: Outliers : 0.24 % Allowed : 10.35 % Favored : 89.42 % Rotamer: Outliers : 0.12 % Allowed : 4.08 % Favored : 95.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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 (0.11), residues: 5499 helix: -0.21 (0.24), residues: 524 sheet: -1.02 (0.14), residues: 1272 loop : -1.92 (0.10), residues: 3703 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.039 0.001 ARG A 21 TYR 0.050 0.003 TYR A 1 PHE 0.025 0.002 PHE B 258 TRP 0.030 0.003 TRP D 171 HIS 0.012 0.002 HIS b 283 Details of bonding type rmsd/Z covalent geometry : bond 0.00543 / 0.25 (42430) covalent geometry : angle 0.79141 / 0.41 (57633) SS BOND : bond 0.00469 / 0.37 ( 70) SS BOND : angle 2.15426 / 1.63 ( 140) hydrogen bonds : bond 0.04185 / 3.20 ( 1226) hydrogen bonds : angle 6.35722 / 4.71 ( 3030) link_BETA1-4 : bond 0.02682 / 1.88 ( 8) link_BETA1-4 : angle 6.83490 / 5.39 ( 24) link_NAG-ASN : bond 0.00503 / 0.37 ( 8) link_NAG-ASN : angle 2.92082 / 2.21 ( 24) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1853 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1848 time to evaluate : 1.567 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: A 10 LYS cc_start: 0.8409 (mmmt) cc_final: 0.8144 (mmmt) REVERT: A 28 HIS cc_start: 0.8604 (t70) cc_final: 0.7639 (t-90) REVERT: A 29 LEU cc_start: 0.8443 (tt) cc_final: 0.8078 (tp) REVERT: A 30 GLN cc_start: 0.8250 (tp-100) cc_final: 0.7684 (tp40) REVERT: A 52 LYS cc_start: 0.8894 (ptpt) cc_final: 0.8500 (ptpt) REVERT: A 54 LYS cc_start: 0.8991 (tmtt) cc_final: 0.8523 (tmtt) REVERT: A 76 TYR cc_start: 0.8484 (t80) cc_final: 0.8214 (t80) REVERT: A 77 GLN cc_start: 0.9176 (mm110) cc_final: 0.8674 (mm110) REVERT: A 103 MET cc_start: 0.8180 (tmm) cc_final: 0.7727 (tmm) REVERT: A 109 GLU cc_start: 0.8336 (tt0) cc_final: 0.8046 (tt0) REVERT: A 113 GLU cc_start: 0.8742 (mp0) cc_final: 0.8416 (mp0) REVERT: A 123 LYS cc_start: 0.8567 (mmtp) cc_final: 0.8254 (mmmm) REVERT: A 125 HIS cc_start: 0.6995 (m90) cc_final: 0.6758 (m-70) REVERT: A 130 GLN cc_start: 0.8272 (pm20) cc_final: 0.7698 (pm20) REVERT: A 142 TRP cc_start: 0.5124 (p-90) cc_final: 0.4772 (p-90) REVERT: A 143 ARG cc_start: 0.7911 (mmm-85) cc_final: 0.7175 (tpp80) REVERT: A 184 GLU cc_start: 0.8353 (mp0) cc_final: 0.7799 (mp0) REVERT: A 192 GLU cc_start: 0.8653 (tp30) cc_final: 0.8331 (tp30) REVERT: A 217 ASN cc_start: 0.8641 (t0) cc_final: 0.8125 (t0) REVERT: A 230 VAL cc_start: 0.8610 (t) cc_final: 0.8300 (p) REVERT: A 247 ASP cc_start: 0.8501 (t70) cc_final: 0.8126 (t0) REVERT: A 252 LEU cc_start: 0.8884 (mt) cc_final: 0.8397 (mt) REVERT: A 272 CYS cc_start: 0.3874 (m) cc_final: 0.3381 (m) REVERT: A 293 GLU cc_start: 0.8936 (mp0) cc_final: 0.8526 (mp0) REVERT: A 300 LEU cc_start: 0.8756 (mm) cc_final: 0.8552 (mm) REVERT: A 301 GLU cc_start: 0.8060 (pp20) cc_final: 0.7709 (pp20) REVERT: A 306 GLU cc_start: 0.8964 (pp20) cc_final: 0.8680 (tm-30) REVERT: A 312 ASP cc_start: 0.8377 (t0) cc_final: 0.8029 (t0) REVERT: A 344 ASP cc_start: 0.8833 (p0) cc_final: 0.8567 (p0) REVERT: A 408 TRP cc_start: 0.9252 (t-100) cc_final: 0.9025 (t-100) REVERT: B 10 LYS cc_start: 0.8743 (tppt) cc_final: 0.8434 (tppt) REVERT: B 32 GLN cc_start: 0.8658 (tp40) cc_final: 0.8429 (tp40) REVERT: B 33 LEU cc_start: 0.9091 (tp) cc_final: 0.8863 (tp) REVERT: B 37 ARG cc_start: 0.7652 (pmt170) cc_final: 0.7285 (pmt170) REVERT: B 79 GLN cc_start: 0.8363 (tm-30) cc_final: 0.7866 (tm-30) REVERT: B 105 GLU cc_start: 0.7923 (pt0) cc_final: 0.7424 (pt0) REVERT: B 107 TYR cc_start: 0.8521 (p90) cc_final: 0.7055 (p90) REVERT: B 109 GLU cc_start: 0.7613 (mm-30) cc_final: 0.6720 (mm-30) REVERT: B 116 ILE cc_start: 0.9282 (pt) cc_final: 0.9027 (pt) REVERT: B 117 ASP cc_start: 0.8284 (t0) cc_final: 0.7999 (t70) REVERT: B 118 HIS cc_start: 0.8561 (p-80) cc_final: 0.7936 (p-80) REVERT: B 150 ASN cc_start: 0.8142 (t0) cc_final: 0.7864 (t0) REVERT: B 161 LYS cc_start: 0.8465 (tttm) cc_final: 0.8191 (tttm) REVERT: B 177 LYS cc_start: 0.8427 (ptmm) cc_final: 0.8227 (ptmm) REVERT: B 184 GLU cc_start: 0.8184 (mp0) cc_final: 0.7940 (mp0) REVERT: B 186 TYR cc_start: 0.7974 (m-80) cc_final: 0.7618 (m-80) REVERT: B 197 LYS cc_start: 0.8525 (mtmt) cc_final: 0.8287 (mtmt) REVERT: B 205 GLN cc_start: 0.8331 (mt0) cc_final: 0.8127 (mt0) REVERT: B 220 LEU cc_start: 0.9234 (tp) cc_final: 0.8335 (tp) REVERT: B 221 LYS cc_start: 0.8049 (tptm) cc_final: 0.7432 (tptm) REVERT: B 223 GLN cc_start: 0.8537 (mm-40) cc_final: 0.7094 (mm110) REVERT: B 340 ILE cc_start: 0.8751 (mt) cc_final: 0.8524 (mt) REVERT: B 362 ILE cc_start: 0.9272 (mp) cc_final: 0.8866 (tt) REVERT: B 378 LYS cc_start: 0.8610 (ptpt) cc_final: 0.8408 (ptpt) REVERT: B 386 ASP cc_start: 0.8167 (m-30) cc_final: 0.7959 (m-30) REVERT: B 412 LYS cc_start: 0.8803 (ttmm) cc_final: 0.8126 (ttmm) REVERT: B 415 VAL cc_start: 0.8353 (m) cc_final: 0.8119 (p) REVERT: C 13 LYS cc_start: 0.8632 (mttm) cc_final: 0.8292 (mttt) REVERT: C 29 GLN cc_start: 0.8901 (tt0) cc_final: 0.8310 (tt0) REVERT: C 30 LEU cc_start: 0.8701 (mp) cc_final: 0.8450 (mm) REVERT: C 48 TYR cc_start: 0.7752 (p90) cc_final: 0.7020 (p90) REVERT: C 51 LYS cc_start: 0.8777 (mttp) cc_final: 0.8336 (tttp) REVERT: C 85 MET cc_start: 0.8431 (tmm) cc_final: 0.8013 (tmm) REVERT: C 86 TRP cc_start: 0.9103 (p-90) cc_final: 0.8879 (p-90) REVERT: C 110 GLU cc_start: 0.7977 (tm-30) cc_final: 0.7172 (tm-30) REVERT: C 114 ASP cc_start: 0.7947 (t70) cc_final: 0.6211 (t70) REVERT: C 147 ASN cc_start: 0.8062 (t0) cc_final: 0.7831 (t0) REVERT: C 156 ASP cc_start: 0.7766 (p0) cc_final: 0.7344 (p0) REVERT: C 181 GLU cc_start: 0.8130 (pt0) cc_final: 0.7879 (pt0) REVERT: C 202 GLN cc_start: 0.6835 (mp-120) cc_final: 0.6564 (mp-120) REVERT: C 219 LEU cc_start: 0.8835 (mt) cc_final: 0.8490 (mt) REVERT: C 228 HIS cc_start: 0.7576 (p-80) cc_final: 0.6807 (p90) REVERT: C 251 ASP cc_start: 0.8896 (m-30) cc_final: 0.8554 (m-30) REVERT: C 287 ARG cc_start: 0.8406 (mtp85) cc_final: 0.8075 (mtp85) REVERT: C 322 LYS cc_start: 0.8362 (tptm) cc_final: 0.7977 (ttpp) REVERT: C 332 SER cc_start: 0.9238 (m) cc_final: 0.8764 (t) REVERT: C 338 LYS cc_start: 0.8842 (tptp) cc_final: 0.8504 (ttpp) REVERT: C 339 GLU cc_start: 0.8034 (mp0) cc_final: 0.7762 (mp0) REVERT: C 341 ASP cc_start: 0.8359 (t0) cc_final: 0.8067 (p0) REVERT: C 344 LEU cc_start: 0.9057 (pt) cc_final: 0.8190 (tp) REVERT: C 350 PHE cc_start: 0.8176 (t80) cc_final: 0.7716 (t80) REVERT: C 364 LYS cc_start: 0.9037 (tmmt) cc_final: 0.8405 (tmmt) REVERT: C 382 LYS cc_start: 0.8822 (mttp) cc_final: 0.8499 (pttm) REVERT: D 10 LYS cc_start: 0.9094 (pttm) cc_final: 0.8811 (pttm) REVERT: D 16 LYS cc_start: 0.8963 (ptpt) cc_final: 0.8756 (ptpt) REVERT: D 30 GLN cc_start: 0.8499 (mm-40) cc_final: 0.7774 (mm110) REVERT: D 35 ASN cc_start: 0.8339 (t0) cc_final: 0.7990 (t0) REVERT: D 54 LYS cc_start: 0.8788 (ttpt) cc_final: 0.8153 (ttpt) REVERT: D 61 LYS cc_start: 0.7889 (tppp) cc_final: 0.7381 (tppp) REVERT: D 70 SER cc_start: 0.9296 (m) cc_final: 0.9086 (t) REVERT: D 75 ASP cc_start: 0.8541 (m-30) cc_final: 0.8197 (m-30) REVERT: D 88 MET cc_start: 0.8672 (ttp) cc_final: 0.8077 (ttm) REVERT: D 103 MET cc_start: 0.8392 (ttm) cc_final: 0.7611 (tpp) REVERT: D 113 GLU cc_start: 0.8530 (mm-30) cc_final: 0.8040 (mm-30) REVERT: D 117 ASP cc_start: 0.8490 (t70) cc_final: 0.8157 (t0) REVERT: D 123 LYS cc_start: 0.9208 (ptpt) cc_final: 0.8831 (ptpp) REVERT: D 130 GLN cc_start: 0.8253 (tt0) cc_final: 0.8004 (tt0) REVERT: D 150 ASN cc_start: 0.8592 (m110) cc_final: 0.8182 (m110) REVERT: D 152 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7638 (mt-10) REVERT: D 161 LYS cc_start: 0.8587 (mtpp) cc_final: 0.8295 (mtpp) REVERT: D 176 ASN cc_start: 0.8700 (t0) cc_final: 0.8448 (t0) REVERT: D 177 LYS cc_start: 0.9130 (ptmt) cc_final: 0.8533 (ptmm) REVERT: D 186 TYR cc_start: 0.8400 (m-80) cc_final: 0.8120 (m-80) REVERT: D 188 TYR cc_start: 0.8406 (t80) cc_final: 0.7643 (t80) REVERT: D 205 GLN cc_start: 0.8409 (pt0) cc_final: 0.7569 (pt0) REVERT: D 211 SER cc_start: 0.9067 (m) cc_final: 0.8609 (t) REVERT: D 217 ASN cc_start: 0.8307 (t0) cc_final: 0.7954 (t0) REVERT: D 219 ASN cc_start: 0.9077 (t0) cc_final: 0.8462 (t0) REVERT: D 221 LYS cc_start: 0.8311 (mmmm) cc_final: 0.7980 (mmmm) REVERT: D 235 THR cc_start: 0.8249 (m) cc_final: 0.7987 (t) REVERT: D 245 LYS cc_start: 0.9090 (mmmt) cc_final: 0.8817 (mtpt) REVERT: D 254 ASP cc_start: 0.9074 (m-30) cc_final: 0.8540 (m-30) REVERT: D 271 ASN cc_start: 0.9306 (m-40) cc_final: 0.9041 (m110) REVERT: D 279 ILE cc_start: 0.8899 (mp) cc_final: 0.8595 (mp) REVERT: D 301 GLU cc_start: 0.8071 (pp20) cc_final: 0.7773 (tm-30) REVERT: D 343 ASN cc_start: 0.8932 (p0) cc_final: 0.8502 (p0) REVERT: D 361 ASN cc_start: 0.8608 (p0) cc_final: 0.7817 (m-40) REVERT: D 367 LYS cc_start: 0.8713 (pttm) cc_final: 0.8133 (pttm) REVERT: D 369 GLN cc_start: 0.8467 (tp-100) cc_final: 0.8170 (tp40) REVERT: D 382 LYS cc_start: 0.9045 (mptt) cc_final: 0.8630 (mmtt) REVERT: E 9 ASN cc_start: 0.8385 (t0) cc_final: 0.7977 (t0) REVERT: E 24 TYR cc_start: 0.6989 (m-10) cc_final: 0.6669 (m-10) REVERT: E 28 HIS cc_start: 0.7095 (p90) cc_final: 0.6497 (p90) REVERT: E 32 GLN cc_start: 0.7820 (mm-40) cc_final: 0.7260 (tp40) REVERT: E 35 ASN cc_start: 0.8370 (m110) cc_final: 0.8002 (p0) REVERT: E 43 ASN cc_start: 0.9035 (t0) cc_final: 0.7815 (t0) REVERT: E 44 LEU cc_start: 0.8724 (tt) cc_final: 0.8252 (tp) REVERT: E 48 THR cc_start: 0.8141 (t) cc_final: 0.7869 (p) REVERT: E 50 LYS cc_start: 0.8341 (mtpp) cc_final: 0.8125 (mtpp) REVERT: E 54 LYS cc_start: 0.9065 (tptt) cc_final: 0.8632 (tptt) REVERT: E 67 GLN cc_start: 0.8373 (mm110) cc_final: 0.8153 (mm110) REVERT: E 80 VAL cc_start: 0.9202 (t) cc_final: 0.8981 (m) REVERT: E 103 MET cc_start: 0.8282 (tmm) cc_final: 0.7788 (tmm) REVERT: E 105 GLU cc_start: 0.7544 (pt0) cc_final: 0.6557 (pt0) REVERT: E 123 LYS cc_start: 0.8937 (mtmt) cc_final: 0.8318 (mtmt) REVERT: E 142 TRP cc_start: 0.5705 (m100) cc_final: 0.5444 (m100) REVERT: E 147 VAL cc_start: 0.8653 (m) cc_final: 0.8353 (p) REVERT: E 184 GLU cc_start: 0.8005 (mm-30) cc_final: 0.6995 (mm-30) REVERT: E 188 TYR cc_start: 0.8514 (t80) cc_final: 0.7498 (t80) REVERT: E 195 THR cc_start: 0.8580 (m) cc_final: 0.8108 (p) REVERT: E 197 LYS cc_start: 0.8767 (mmmt) cc_final: 0.8206 (mmmt) REVERT: E 201 PHE cc_start: 0.9070 (t80) cc_final: 0.8450 (t80) REVERT: E 217 ASN cc_start: 0.8085 (t0) cc_final: 0.7540 (t0) REVERT: E 221 LYS cc_start: 0.8597 (ttmt) cc_final: 0.8289 (ttmt) REVERT: E 231 HIS cc_start: 0.8612 (t70) cc_final: 0.8016 (t70) REVERT: E 254 ASP cc_start: 0.9017 (m-30) cc_final: 0.8795 (m-30) REVERT: E 325 LYS cc_start: 0.9295 (tttm) cc_final: 0.8904 (ttpp) REVERT: E 328 ASN cc_start: 0.8339 (m110) cc_final: 0.8078 (m-40) REVERT: E 332 HIS cc_start: 0.7613 (t-90) cc_final: 0.6478 (t-90) REVERT: E 361 ASN cc_start: 0.8643 (t0) cc_final: 0.8415 (t0) REVERT: E 362 ILE cc_start: 0.8160 (mt) cc_final: 0.7045 (mm) REVERT: E 367 LYS cc_start: 0.8799 (tttm) cc_final: 0.8554 (tttm) REVERT: E 369 GLN cc_start: 0.8623 (tt0) cc_final: 0.8266 (tm-30) REVERT: E 370 VAL cc_start: 0.8851 (t) cc_final: 0.8575 (p) REVERT: E 382 LYS cc_start: 0.9095 (mppt) cc_final: 0.8525 (mmtm) REVERT: E 391 TYR cc_start: 0.6983 (m-80) cc_final: 0.6559 (m-80) REVERT: P 106 MET cc_start: 0.6251 (ttm) cc_final: 0.5889 (ttm) REVERT: P 127 CYS cc_start: 0.8683 (p) cc_final: 0.8467 (p) REVERT: P 132 ARG cc_start: 0.8022 (mtt90) cc_final: 0.7719 (ttm110) REVERT: P 160 ASP cc_start: 0.8384 (t0) cc_final: 0.7977 (t0) REVERT: P 181 LYS cc_start: 0.8487 (tmmt) cc_final: 0.7819 (tmtt) REVERT: P 189 HIS cc_start: 0.8760 (t-170) cc_final: 0.8445 (t-170) REVERT: P 228 LEU cc_start: 0.8245 (tt) cc_final: 0.8034 (tt) REVERT: P 245 ASN cc_start: 0.8583 (p0) cc_final: 0.8310 (p0) REVERT: P 252 LYS cc_start: 0.8157 (ptmm) cc_final: 0.7870 (ttmt) REVERT: P 254 THR cc_start: 0.9141 (m) cc_final: 0.8906 (p) REVERT: Q 104 MET cc_start: 0.4402 (ptt) cc_final: 0.3943 (ptt) REVERT: Q 116 ILE cc_start: 0.8623 (mt) cc_final: 0.8369 (mt) REVERT: Q 117 MET cc_start: 0.7850 (mmm) cc_final: 0.7152 (mmm) REVERT: Q 119 ASN cc_start: 0.8832 (m-40) cc_final: 0.8544 (m-40) REVERT: Q 135 LYS cc_start: 0.8757 (tmmt) cc_final: 0.8114 (tmtt) REVERT: Q 154 LYS cc_start: 0.8448 (mptt) cc_final: 0.8187 (mptt) REVERT: Q 162 GLU cc_start: 0.7245 (mp0) cc_final: 0.6749 (mm-30) REVERT: Q 170 MET cc_start: 0.8514 (mtt) cc_final: 0.7917 (mtt) REVERT: Q 190 HIS cc_start: 0.9194 (m90) cc_final: 0.8827 (m-70) REVERT: Q 245 ASN cc_start: 0.8900 (t0) cc_final: 0.8692 (t0) REVERT: Q 247 LYS cc_start: 0.9079 (mttt) cc_final: 0.8818 (mttt) REVERT: R 116 ILE cc_start: 0.9050 (mt) cc_final: 0.8791 (mt) REVERT: R 123 ASN cc_start: 0.8629 (m110) cc_final: 0.8144 (m110) REVERT: R 127 CYS cc_start: 0.8586 (p) cc_final: 0.8085 (p) REVERT: R 132 ARG cc_start: 0.8127 (mtp85) cc_final: 0.7312 (mtp85) REVERT: R 135 LYS cc_start: 0.8693 (tmmt) cc_final: 0.7967 (ttpp) REVERT: R 143 ILE cc_start: 0.8804 (mp) cc_final: 0.8311 (mp) REVERT: R 171 LYS cc_start: 0.8644 (ttmt) cc_final: 0.8353 (ttmt) REVERT: R 204 ARG cc_start: 0.8534 (ttm170) cc_final: 0.8189 (ttm110) REVERT: R 222 ARG cc_start: 0.8503 (ptp-110) cc_final: 0.8145 (mtm110) REVERT: R 228 LEU cc_start: 0.8928 (mm) cc_final: 0.8323 (mm) REVERT: R 232 ASN cc_start: 0.7544 (m-40) cc_final: 0.7270 (m-40) REVERT: R 252 LYS cc_start: 0.8562 (ptmt) cc_final: 0.8208 (ptpt) REVERT: S 116 ILE cc_start: 0.8834 (mt) cc_final: 0.8476 (mm) REVERT: S 117 MET cc_start: 0.8062 (mmp) cc_final: 0.7519 (mmp) REVERT: S 121 GLN cc_start: 0.8559 (mm-40) cc_final: 0.8111 (mm-40) REVERT: S 128 VAL cc_start: 0.8728 (m) cc_final: 0.8519 (m) REVERT: S 132 ARG cc_start: 0.8443 (mmt90) cc_final: 0.7988 (mtt180) REVERT: S 134 PHE cc_start: 0.8798 (m-80) cc_final: 0.8083 (m-10) REVERT: S 176 GLN cc_start: 0.7095 (tm-30) cc_final: 0.6750 (tm-30) REVERT: S 177 TYR cc_start: 0.7324 (p90) cc_final: 0.6907 (p90) REVERT: S 188 TRP cc_start: 0.7983 (p90) cc_final: 0.7739 (p90) REVERT: S 200 PHE cc_start: 0.7744 (m-10) cc_final: 0.7351 (m-10) REVERT: S 211 ASP cc_start: 0.7849 (p0) cc_final: 0.7540 (p0) REVERT: S 216 ILE cc_start: 0.8681 (mm) cc_final: 0.8310 (mm) REVERT: S 244 TRP cc_start: 0.7989 (m-90) cc_final: 0.7312 (m-90) REVERT: S 245 ASN cc_start: 0.8592 (t0) cc_final: 0.8282 (t0) REVERT: T 106 MET cc_start: 0.6492 (ttm) cc_final: 0.6176 (ttm) REVERT: T 145 ASN cc_start: 0.8831 (t0) cc_final: 0.8241 (t0) REVERT: T 147 GLN cc_start: 0.9058 (mp10) cc_final: 0.8671 (mp10) REVERT: T 163 TYR cc_start: 0.8409 (p90) cc_final: 0.7901 (p90) REVERT: T 246 GLN cc_start: 0.8902 (pp30) cc_final: 0.8691 (pp30) REVERT: T 250 THR cc_start: 0.8381 (m) cc_final: 0.8006 (p) REVERT: a 15 TYR cc_start: 0.4619 (t80) cc_final: 0.4349 (t80) REVERT: a 34 GLU cc_start: 0.7522 (mp0) cc_final: 0.6937 (mp0) REVERT: a 74 LYS cc_start: 0.8518 (mmmt) cc_final: 0.7924 (mmmm) REVERT: a 93 SER cc_start: 0.9047 (t) cc_final: 0.8636 (p) REVERT: a 148 LEU cc_start: 0.9400 (tp) cc_final: 0.9196 (mm) REVERT: a 154 THR cc_start: 0.8623 (t) cc_final: 0.7831 (p) REVERT: a 167 HIS cc_start: 0.8250 (p90) cc_final: 0.7697 (p90) REVERT: a 168 GLN cc_start: 0.8355 (pm20) cc_final: 0.7811 (pm20) REVERT: a 203 ASP cc_start: 0.7013 (p0) cc_final: 0.6357 (p0) REVERT: a 227 LEU cc_start: 0.8939 (mp) cc_final: 0.8726 (mp) REVERT: a 260 LYS cc_start: 0.8989 (tttm) cc_final: 0.8519 (tppp) REVERT: a 262 LYS cc_start: 0.8637 (mmmt) cc_final: 0.7891 (mmmt) REVERT: a 270 GLU cc_start: 0.8528 (tp30) cc_final: 0.8273 (tp30) REVERT: a 274 GLU cc_start: 0.8413 (tm-30) cc_final: 0.8205 (tm-30) REVERT: a 280 LEU cc_start: 0.9051 (tt) cc_final: 0.8781 (tp) REVERT: a 297 LEU cc_start: 0.8751 (mm) cc_final: 0.8480 (mm) REVERT: a 302 ASN cc_start: 0.8596 (t0) cc_final: 0.8128 (t0) REVERT: a 316 PHE cc_start: 0.8852 (m-10) cc_final: 0.8517 (m-10) REVERT: a 355 TYR cc_start: 0.8130 (m-80) cc_final: 0.7470 (m-80) REVERT: a 368 LEU cc_start: 0.9163 (tp) cc_final: 0.8914 (tp) REVERT: a 371 CYS cc_start: 0.8951 (t) cc_final: 0.8520 (p) REVERT: a 390 ARG cc_start: 0.9091 (ttt-90) cc_final: 0.8141 (tpp-160) REVERT: b 8 GLN cc_start: 0.8419 (mp-120) cc_final: 0.8150 (mp10) REVERT: b 10 LYS cc_start: 0.8734 (tppt) cc_final: 0.8312 (tppt) REVERT: b 21 ASN cc_start: 0.8989 (t0) cc_final: 0.8318 (t0) REVERT: b 52 MET cc_start: 0.8328 (mmm) cc_final: 0.8013 (mmm) REVERT: b 65 MET cc_start: 0.8354 (ttp) cc_final: 0.8048 (ttp) REVERT: b 68 MET cc_start: 0.6109 (mtp) cc_final: 0.4838 (mtp) REVERT: b 74 LYS cc_start: 0.7764 (mtmm) cc_final: 0.7324 (mtmm) REVERT: b 93 SER cc_start: 0.8203 (m) cc_final: 0.7631 (t) REVERT: b 100 LEU cc_start: 0.8762 (tp) cc_final: 0.8473 (tp) REVERT: b 102 GLN cc_start: 0.8776 (tt0) cc_final: 0.8518 (tt0) REVERT: b 135 ARG cc_start: 0.8585 (ttm170) cc_final: 0.8279 (ttp-170) REVERT: b 139 ARG cc_start: 0.7926 (ptp-110) cc_final: 0.7196 (ttp-110) REVERT: b 152 ARG cc_start: 0.8072 (ttm-80) cc_final: 0.7638 (ttm-80) REVERT: b 153 TYR cc_start: 0.8745 (m-80) cc_final: 0.8196 (m-80) REVERT: b 165 GLU cc_start: 0.8243 (pt0) cc_final: 0.7795 (pt0) REVERT: b 168 GLN cc_start: 0.8095 (mt0) cc_final: 0.7474 (pm20) REVERT: b 230 ASN cc_start: 0.8024 (p0) cc_final: 0.7384 (t0) REVERT: b 235 TYR cc_start: 0.9115 (t80) cc_final: 0.8873 (t80) REVERT: b 239 ARG cc_start: 0.8034 (mpt-90) cc_final: 0.7759 (mpt-90) REVERT: b 244 GLU cc_start: 0.8053 (tp30) cc_final: 0.7738 (tp30) REVERT: b 257 VAL cc_start: 0.8490 (t) cc_final: 0.8056 (p) REVERT: b 262 LYS cc_start: 0.8477 (mmtt) cc_final: 0.8167 (mmtt) REVERT: b 272 LEU cc_start: 0.9144 (mt) cc_final: 0.8635 (mm) REVERT: b 274 GLU cc_start: 0.7500 (mp0) cc_final: 0.7173 (mp0) REVERT: b 281 ILE cc_start: 0.8851 (tt) cc_final: 0.8415 (tt) REVERT: b 283 HIS cc_start: 0.7881 (m90) cc_final: 0.7652 (m-70) REVERT: b 291 LEU cc_start: 0.8771 (tp) cc_final: 0.8465 (tp) REVERT: b 300 ASP cc_start: 0.8718 (t0) cc_final: 0.8385 (t70) REVERT: b 308 ILE cc_start: 0.9121 (mm) cc_final: 0.8636 (tp) REVERT: b 309 GLU cc_start: 0.8270 (pm20) cc_final: 0.8024 (pm20) REVERT: b 324 GLU cc_start: 0.7634 (tt0) cc_final: 0.6540 (tt0) REVERT: b 334 ARG cc_start: 0.8241 (mtt180) cc_final: 0.7226 (mtt-85) REVERT: c 34 GLU cc_start: 0.8282 (tt0) cc_final: 0.7586 (tt0) REVERT: c 35 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8287 (mt-10) REVERT: c 68 MET cc_start: 0.7321 (mmm) cc_final: 0.6772 (mmp) REVERT: c 76 ILE cc_start: 0.8180 (tt) cc_final: 0.7924 (tt) REVERT: c 84 ARG cc_start: 0.8571 (mtp180) cc_final: 0.7766 (ttm-80) REVERT: c 102 GLN cc_start: 0.8710 (mt0) cc_final: 0.8287 (mt0) REVERT: c 120 HIS cc_start: 0.7587 (m-70) cc_final: 0.6952 (m-70) REVERT: c 127 LYS cc_start: 0.9171 (pttm) cc_final: 0.8776 (pttm) REVERT: c 138 TYR cc_start: 0.8524 (p90) cc_final: 0.8030 (p90) REVERT: c 166 MET cc_start: 0.6103 (mmt) cc_final: 0.5634 (mmt) REVERT: c 167 HIS cc_start: 0.6961 (p-80) cc_final: 0.6536 (p-80) REVERT: c 181 HIS cc_start: 0.7334 (p90) cc_final: 0.6923 (p90) REVERT: c 234 VAL cc_start: 0.8920 (t) cc_final: 0.8607 (p) REVERT: c 235 TYR cc_start: 0.8515 (t80) cc_final: 0.7745 (t80) REVERT: c 262 LYS cc_start: 0.8729 (mtpt) cc_final: 0.8369 (mtpp) REVERT: c 276 LYS cc_start: 0.8823 (mtpp) cc_final: 0.8434 (mtpp) REVERT: c 294 THR cc_start: 0.8735 (p) cc_final: 0.8108 (p) REVERT: c 304 THR cc_start: 0.8457 (m) cc_final: 0.8171 (p) REVERT: c 308 ILE cc_start: 0.9227 (mt) cc_final: 0.8963 (mm) REVERT: c 325 TYR cc_start: 0.8366 (p90) cc_final: 0.7453 (p90) REVERT: c 333 LYS cc_start: 0.8186 (ttmt) cc_final: 0.7595 (ttmt) REVERT: c 376 MET cc_start: 0.8896 (ttt) cc_final: 0.8416 (ttt) REVERT: d 15 TYR cc_start: 0.7811 (t80) cc_final: 0.6851 (t80) REVERT: d 21 ASN cc_start: 0.8779 (t0) cc_final: 0.8314 (t0) REVERT: d 48 GLN cc_start: 0.8386 (tt0) cc_final: 0.6986 (tt0) REVERT: d 52 MET cc_start: 0.7963 (ttp) cc_final: 0.7407 (mtm) REVERT: d 58 ASP cc_start: 0.8237 (t70) cc_final: 0.7991 (t70) REVERT: d 65 MET cc_start: 0.6941 (ttm) cc_final: 0.5750 (ttm) REVERT: d 77 LYS cc_start: 0.8436 (mmmt) cc_final: 0.7804 (mmmt) REVERT: d 78 ILE cc_start: 0.8720 (pt) cc_final: 0.8354 (pt) REVERT: d 80 ASN cc_start: 0.8027 (m-40) cc_final: 0.6715 (m-40) REVERT: d 102 GLN cc_start: 0.7962 (OUTLIER) cc_final: 0.7665 (pp30) REVERT: d 107 ASP cc_start: 0.8315 (m-30) cc_final: 0.7287 (m-30) REVERT: d 119 ARG cc_start: 0.8452 (ptp-110) cc_final: 0.8013 (ptp-110) REVERT: d 127 LYS cc_start: 0.9239 (tppt) cc_final: 0.8834 (tppt) REVERT: d 129 GLU cc_start: 0.7795 (tt0) cc_final: 0.7454 (tt0) REVERT: d 148 LEU cc_start: 0.9010 (mm) cc_final: 0.8702 (mm) REVERT: d 152 ARG cc_start: 0.7213 (mpp80) cc_final: 0.6884 (mtt180) REVERT: d 166 MET cc_start: 0.6600 (mmt) cc_final: 0.6175 (mmt) REVERT: d 184 LYS cc_start: 0.8906 (mmmt) cc_final: 0.8673 (mmmt) REVERT: d 186 LYS cc_start: 0.8082 (mttp) cc_final: 0.7789 (mttp) REVERT: d 197 TYR cc_start: 0.6640 (t80) cc_final: 0.6229 (t80) REVERT: d 235 TYR cc_start: 0.8857 (t80) cc_final: 0.8522 (t80) REVERT: d 249 LYS cc_start: 0.8458 (pttt) cc_final: 0.8207 (pttt) REVERT: d 252 LEU cc_start: 0.8736 (mt) cc_final: 0.7959 (mt) REVERT: d 260 LYS cc_start: 0.9099 (ptmt) cc_final: 0.8875 (ptmt) REVERT: d 262 LYS cc_start: 0.8686 (mmmt) cc_final: 0.8156 (mmmt) REVERT: d 270 GLU cc_start: 0.8601 (tm-30) cc_final: 0.8067 (tm-30) REVERT: d 284 LEU cc_start: 0.9030 (mt) cc_final: 0.8726 (mm) REVERT: d 287 ASP cc_start: 0.8384 (t70) cc_final: 0.8105 (t0) REVERT: d 293 THR cc_start: 0.8883 (t) cc_final: 0.8608 (p) REVERT: d 306 GLN cc_start: 0.8734 (pp30) cc_final: 0.8140 (pp30) REVERT: d 307 TRP cc_start: 0.8627 (m-10) cc_final: 0.8316 (m-10) REVERT: d 333 LYS cc_start: 0.8238 (tptp) cc_final: 0.7984 (tptp) REVERT: d 355 TYR cc_start: 0.7721 (m-80) cc_final: 0.7214 (m-80) REVERT: d 376 MET cc_start: 0.7523 (mtm) cc_final: 0.7271 (mtm) REVERT: d 397 TYR cc_start: 0.8025 (m-80) cc_final: 0.7770 (m-80) REVERT: e 3 ASP cc_start: 0.8123 (m-30) cc_final: 0.7867 (m-30) REVERT: e 9 TYR cc_start: 0.7532 (m-10) cc_final: 0.7288 (m-80) REVERT: e 34 GLU cc_start: 0.8954 (pm20) cc_final: 0.8455 (pm20) REVERT: e 35 GLU cc_start: 0.8031 (tm-30) cc_final: 0.7558 (tm-30) REVERT: e 41 HIS cc_start: 0.8400 (m90) cc_final: 0.8186 (m90) REVERT: e 46 ARG cc_start: 0.8581 (ttp-170) cc_final: 0.7713 (tmm-80) REVERT: e 64 TYR cc_start: 0.8463 (m-80) cc_final: 0.8063 (m-80) REVERT: e 65 MET cc_start: 0.7686 (ttp) cc_final: 0.7043 (ttp) REVERT: e 121 THR cc_start: 0.8253 (m) cc_final: 0.7971 (p) REVERT: e 135 ARG cc_start: 0.8071 (ttm170) cc_final: 0.7545 (ttm170) REVERT: e 152 ARG cc_start: 0.8029 (mtm110) cc_final: 0.7731 (ptp-110) REVERT: e 163 TYR cc_start: 0.8039 (m-80) cc_final: 0.7538 (m-80) REVERT: e 166 MET cc_start: 0.5686 (ppp) cc_final: 0.5088 (ppp) REVERT: e 168 GLN cc_start: 0.8093 (mm-40) cc_final: 0.7641 (pm20) REVERT: e 171 LEU cc_start: 0.8777 (pp) cc_final: 0.8517 (pp) REVERT: e 175 HIS cc_start: 0.8587 (p90) cc_final: 0.7862 (p-80) REVERT: e 212 ASP cc_start: 0.9225 (t0) cc_final: 0.8939 (t0) REVERT: e 223 CYS cc_start: 0.5044 (m) cc_final: 0.3724 (m) REVERT: e 239 ARG cc_start: 0.8133 (mpt-90) cc_final: 0.7439 (mtp85) REVERT: e 240 LEU cc_start: 0.8198 (tt) cc_final: 0.7883 (mt) REVERT: e 242 ARG cc_start: 0.8351 (ttp80) cc_final: 0.7867 (ttm170) REVERT: e 251 LYS cc_start: 0.8416 (mtpt) cc_final: 0.8087 (mtpt) REVERT: e 256 PHE cc_start: 0.8619 (m-80) cc_final: 0.8325 (m-80) REVERT: e 272 LEU cc_start: 0.8893 (mm) cc_final: 0.8605 (mm) REVERT: e 274 GLU cc_start: 0.5983 (mp0) cc_final: 0.5774 (mp0) REVERT: e 278 ARG cc_start: 0.8883 (mtt180) cc_final: 0.8582 (mtt180) REVERT: e 285 HIS cc_start: 0.7248 (m90) cc_final: 0.6428 (t-170) REVERT: e 291 LEU cc_start: 0.8330 (tp) cc_final: 0.8114 (tp) REVERT: e 296 SER cc_start: 0.8304 (t) cc_final: 0.8059 (p) REVERT: e 300 ASP cc_start: 0.8204 (p0) cc_final: 0.7715 (p0) REVERT: e 306 GLN cc_start: 0.8315 (pp30) cc_final: 0.7922 (pp30) REVERT: e 308 ILE cc_start: 0.9078 (tt) cc_final: 0.8717 (tt) REVERT: e 312 THR cc_start: 0.8825 (t) cc_final: 0.8585 (p) REVERT: e 317 THR cc_start: 0.9183 (m) cc_final: 0.8932 (p) REVERT: e 321 GLU cc_start: 0.8804 (pm20) cc_final: 0.8451 (pm20) REVERT: e 324 GLU cc_start: 0.8151 (tt0) cc_final: 0.7706 (tm-30) REVERT: e 393 CYS cc_start: 0.8412 (m) cc_final: 0.7910 (t) REVERT: e 416 LYS cc_start: 0.8293 (mptt) cc_final: 0.7851 (mptt) outliers start: 5 outliers final: 2 residues processed: 1850 average time/residue: 0.2717 time to fit residues: 801.0289 Evaluate side-chains 1665 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1662 time to evaluate : 1.551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 548 random chunks: chunk 352 optimal weight: 8.9990 chunk 143 optimal weight: 1.9990 chunk 238 optimal weight: 6.9990 chunk 129 optimal weight: 20.0000 chunk 254 optimal weight: 20.0000 chunk 454 optimal weight: 1.9990 chunk 192 optimal weight: 10.0000 chunk 243 optimal weight: 1.9990 chunk 241 optimal weight: 5.9990 chunk 417 optimal weight: 7.9990 chunk 533 optimal weight: 7.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 231 HIS ** A 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 100 ASN ** B 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 226 GLN B 271 ASN ** C 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 233 GLN ** C 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 328 ASN ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 150 ASN E 223 GLN E 226 GLN P 138 HIS ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 138 HIS ** Q 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 HIS R 194 GLN ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 176 GLN T 232 ASN ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 253 HIS ** b 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 213 HIS c 338 GLN ** c 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 102 GLN ** d 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.117301 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.093322 restraints weight = 102349.892| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3266 r_free = 0.3266 target = 0.096788 restraints weight = 56214.855| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3304 r_free = 0.3304 target = 0.099245 restraints weight = 35836.767| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.100976 restraints weight = 24993.780| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3349 r_free = 0.3349 target = 0.102192 restraints weight = 18727.714| |-----------------------------------------------------------------------------| r_work (final): 0.3296 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.7587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 42516 Z= 0.176 Angle : 0.749 18.348 57821 Z= 0.385 Chirality : 0.050 0.378 6227 Planarity : 0.006 0.109 7564 Dihedral : 7.250 86.298 6331 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 14.25 Ramachandran Plot: Outliers : 0.20 % Allowed : 9.04 % Favored : 90.76 % Rotamer: Outliers : 0.12 % Allowed : 2.58 % Favored : 97.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -2.07 (0.11), residues: 5499 helix: -0.19 (0.24), residues: 529 sheet: -0.98 (0.14), residues: 1361 loop : -1.81 (0.10), residues: 3609 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG D 268 TYR 0.040 0.002 TYR e 138 PHE 0.019 0.002 PHE d 67 TRP 0.026 0.002 TRP D 171 HIS 0.016 0.001 HIS E 356 Details of bonding type rmsd/Z covalent geometry : bond 0.00386 / 0.17 (42430) covalent geometry : angle 0.72885 / 0.38 (57633) SS BOND : bond 0.00391 / 0.30 ( 70) SS BOND : angle 2.06186 / 1.60 ( 140) hydrogen bonds : bond 0.03805 / 2.91 ( 1226) hydrogen bonds : angle 6.07885 / 4.49 ( 3030) link_BETA1-4 : bond 0.02824 / 2.04 ( 8) link_BETA1-4 : angle 6.75210 / 5.28 ( 24) link_NAG-ASN : bond 0.00301 / 0.24 ( 8) link_NAG-ASN : angle 2.44960 / 1.88 ( 24) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1880 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1875 time to evaluate : 1.661 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: A 10 LYS cc_start: 0.8378 (mmmt) cc_final: 0.8116 (mmmt) REVERT: A 30 GLN cc_start: 0.8251 (tp-100) cc_final: 0.7740 (mm-40) REVERT: A 31 ILE cc_start: 0.8927 (mp) cc_final: 0.8313 (tp) REVERT: A 32 GLN cc_start: 0.8151 (tp-100) cc_final: 0.7747 (tp-100) REVERT: A 44 LEU cc_start: 0.9347 (tp) cc_final: 0.9129 (tp) REVERT: A 54 LYS cc_start: 0.9004 (tmtt) cc_final: 0.8723 (tttt) REVERT: A 77 GLN cc_start: 0.9167 (mm110) cc_final: 0.8805 (mm-40) REVERT: A 103 MET cc_start: 0.8191 (tmm) cc_final: 0.7885 (tmm) REVERT: A 109 GLU cc_start: 0.8355 (tt0) cc_final: 0.8105 (tt0) REVERT: A 130 GLN cc_start: 0.8166 (pm20) cc_final: 0.7639 (pm20) REVERT: A 142 TRP cc_start: 0.5116 (p-90) cc_final: 0.4768 (p-90) REVERT: A 143 ARG cc_start: 0.8023 (mmm-85) cc_final: 0.7270 (tpp80) REVERT: A 184 GLU cc_start: 0.8382 (mp0) cc_final: 0.7804 (mp0) REVERT: A 192 GLU cc_start: 0.8642 (tp30) cc_final: 0.8419 (tp30) REVERT: A 217 ASN cc_start: 0.8626 (t0) cc_final: 0.8051 (t0) REVERT: A 230 VAL cc_start: 0.8621 (t) cc_final: 0.8340 (p) REVERT: A 246 ARG cc_start: 0.8226 (mtm110) cc_final: 0.7953 (mtm110) REVERT: A 252 LEU cc_start: 0.8896 (mt) cc_final: 0.8330 (mt) REVERT: A 301 GLU cc_start: 0.8198 (pp20) cc_final: 0.7928 (pp20) REVERT: A 306 GLU cc_start: 0.8984 (pp20) cc_final: 0.8650 (tm-30) REVERT: A 312 ASP cc_start: 0.8430 (t0) cc_final: 0.8184 (t0) REVERT: A 344 ASP cc_start: 0.8839 (p0) cc_final: 0.8573 (p0) REVERT: B 10 LYS cc_start: 0.8682 (tppt) cc_final: 0.8355 (tppt) REVERT: B 16 LYS cc_start: 0.7901 (tptp) cc_final: 0.7674 (tptp) REVERT: B 32 GLN cc_start: 0.8682 (tp40) cc_final: 0.8474 (tp40) REVERT: B 33 LEU cc_start: 0.8995 (tp) cc_final: 0.8743 (tp) REVERT: B 35 ASN cc_start: 0.8547 (t0) cc_final: 0.7620 (t0) REVERT: B 79 GLN cc_start: 0.8265 (tm-30) cc_final: 0.7345 (tm-30) REVERT: B 81 PHE cc_start: 0.8682 (m-80) cc_final: 0.8184 (m-10) REVERT: B 85 TYR cc_start: 0.8373 (t80) cc_final: 0.7947 (t80) REVERT: B 105 GLU cc_start: 0.7999 (pt0) cc_final: 0.7652 (pt0) REVERT: B 109 GLU cc_start: 0.7572 (mm-30) cc_final: 0.6802 (mm-30) REVERT: B 113 GLU cc_start: 0.9074 (pt0) cc_final: 0.8869 (pt0) REVERT: B 116 ILE cc_start: 0.9271 (pt) cc_final: 0.9021 (pt) REVERT: B 117 ASP cc_start: 0.8296 (t0) cc_final: 0.8015 (t70) REVERT: B 118 HIS cc_start: 0.8520 (p-80) cc_final: 0.7968 (p-80) REVERT: B 150 ASN cc_start: 0.8177 (t0) cc_final: 0.7872 (t0) REVERT: B 161 LYS cc_start: 0.8404 (tttm) cc_final: 0.8117 (tttm) REVERT: B 197 LYS cc_start: 0.8602 (mtmt) cc_final: 0.8363 (mtmt) REVERT: B 205 GLN cc_start: 0.8368 (mt0) cc_final: 0.7982 (mt0) REVERT: B 221 LYS cc_start: 0.8180 (tptm) cc_final: 0.7479 (tptm) REVERT: B 223 GLN cc_start: 0.8365 (mm-40) cc_final: 0.6973 (mp-120) REVERT: B 288 PHE cc_start: 0.7802 (m-10) cc_final: 0.7403 (m-80) REVERT: B 301 GLU cc_start: 0.7689 (pp20) cc_final: 0.7262 (pp20) REVERT: B 340 ILE cc_start: 0.8784 (mt) cc_final: 0.8519 (mt) REVERT: B 341 LYS cc_start: 0.9285 (ttpp) cc_final: 0.8949 (ttpp) REVERT: B 362 ILE cc_start: 0.9277 (mp) cc_final: 0.8878 (tt) REVERT: B 366 PHE cc_start: 0.8433 (p90) cc_final: 0.8201 (p90) REVERT: B 378 LYS cc_start: 0.8649 (ptpt) cc_final: 0.8435 (ptpt) REVERT: B 382 LYS cc_start: 0.8677 (ptmm) cc_final: 0.8462 (ptmm) REVERT: B 394 GLN cc_start: 0.7389 (pp30) cc_final: 0.6820 (pp30) REVERT: B 412 LYS cc_start: 0.8780 (ttmm) cc_final: 0.8080 (ttmm) REVERT: B 415 VAL cc_start: 0.8349 (m) cc_final: 0.8121 (p) REVERT: C 4 MET cc_start: 0.9034 (ptm) cc_final: 0.8814 (ptp) REVERT: C 13 LYS cc_start: 0.8699 (mttm) cc_final: 0.7422 (mttt) REVERT: C 26 LEU cc_start: 0.7902 (mm) cc_final: 0.6194 (tp) REVERT: C 27 GLN cc_start: 0.8354 (mm110) cc_final: 0.7257 (mm110) REVERT: C 29 GLN cc_start: 0.8798 (tt0) cc_final: 0.8296 (tt0) REVERT: C 48 TYR cc_start: 0.7789 (p90) cc_final: 0.7119 (p90) REVERT: C 85 MET cc_start: 0.8402 (tmm) cc_final: 0.8106 (tmm) REVERT: C 86 TRP cc_start: 0.9038 (p-90) cc_final: 0.8789 (p-90) REVERT: C 94 ASP cc_start: 0.8770 (p0) cc_final: 0.8337 (p0) REVERT: C 106 GLU cc_start: 0.8545 (tp30) cc_final: 0.8148 (tp30) REVERT: C 110 GLU cc_start: 0.7848 (tm-30) cc_final: 0.7512 (tm-30) REVERT: C 147 ASN cc_start: 0.8042 (t0) cc_final: 0.7829 (t0) REVERT: C 156 ASP cc_start: 0.7801 (p0) cc_final: 0.7407 (p0) REVERT: C 181 GLU cc_start: 0.7902 (pt0) cc_final: 0.7494 (pt0) REVERT: C 202 GLN cc_start: 0.6618 (mp-120) cc_final: 0.6409 (mp-120) REVERT: C 218 LYS cc_start: 0.8951 (tmtt) cc_final: 0.8480 (tmtt) REVERT: C 219 LEU cc_start: 0.8871 (mt) cc_final: 0.7930 (mt) REVERT: C 223 GLN cc_start: 0.8297 (pm20) cc_final: 0.8038 (pm20) REVERT: C 228 HIS cc_start: 0.7962 (p-80) cc_final: 0.7114 (p90) REVERT: C 242 LYS cc_start: 0.8545 (mmmm) cc_final: 0.8228 (mmmm) REVERT: C 243 ARG cc_start: 0.8096 (ttt90) cc_final: 0.7642 (ttt90) REVERT: C 269 CYS cc_start: 0.5521 (p) cc_final: 0.5216 (p) REVERT: C 319 LYS cc_start: 0.9080 (ttmt) cc_final: 0.8564 (mmmm) REVERT: C 322 LYS cc_start: 0.8483 (tptm) cc_final: 0.8112 (ttpp) REVERT: C 332 SER cc_start: 0.9240 (m) cc_final: 0.8798 (t) REVERT: C 338 LYS cc_start: 0.8860 (tptp) cc_final: 0.8576 (ttpp) REVERT: C 339 GLU cc_start: 0.8026 (mp0) cc_final: 0.7748 (mp0) REVERT: C 344 LEU cc_start: 0.8945 (pt) cc_final: 0.8207 (tp) REVERT: C 346 GLU cc_start: 0.8034 (tp30) cc_final: 0.7760 (tp30) REVERT: C 359 ILE cc_start: 0.8614 (mt) cc_final: 0.8332 (tt) REVERT: C 366 GLN cc_start: 0.7821 (pp30) cc_final: 0.7603 (tm-30) REVERT: C 382 LYS cc_start: 0.8778 (mttp) cc_final: 0.8472 (pttm) REVERT: D 10 LYS cc_start: 0.9076 (pttm) cc_final: 0.8794 (pttm) REVERT: D 18 LEU cc_start: 0.8751 (mm) cc_final: 0.8481 (mm) REVERT: D 30 GLN cc_start: 0.8506 (mm-40) cc_final: 0.8116 (mm110) REVERT: D 35 ASN cc_start: 0.8269 (t0) cc_final: 0.7997 (t0) REVERT: D 54 LYS cc_start: 0.8745 (ttpt) cc_final: 0.8134 (ttpt) REVERT: D 59 VAL cc_start: 0.8963 (t) cc_final: 0.8665 (t) REVERT: D 61 LYS cc_start: 0.7684 (tppp) cc_final: 0.7240 (tppp) REVERT: D 70 SER cc_start: 0.9308 (m) cc_final: 0.9099 (t) REVERT: D 75 ASP cc_start: 0.8517 (m-30) cc_final: 0.8183 (m-30) REVERT: D 88 MET cc_start: 0.8587 (ttp) cc_final: 0.7987 (ttm) REVERT: D 102 GLN cc_start: 0.8502 (tp40) cc_final: 0.8270 (tp-100) REVERT: D 113 GLU cc_start: 0.8443 (mm-30) cc_final: 0.8157 (mm-30) REVERT: D 117 ASP cc_start: 0.8376 (t70) cc_final: 0.8092 (t0) REVERT: D 123 LYS cc_start: 0.9140 (ptpt) cc_final: 0.8778 (ptpp) REVERT: D 152 GLU cc_start: 0.7849 (mt-10) cc_final: 0.7500 (mt-10) REVERT: D 161 LYS cc_start: 0.8575 (mtpp) cc_final: 0.8260 (mtpp) REVERT: D 176 ASN cc_start: 0.8710 (t0) cc_final: 0.8508 (t0) REVERT: D 184 GLU cc_start: 0.7022 (pm20) cc_final: 0.6419 (pm20) REVERT: D 186 TYR cc_start: 0.8271 (m-80) cc_final: 0.7943 (m-10) REVERT: D 188 TYR cc_start: 0.8427 (t80) cc_final: 0.7758 (t80) REVERT: D 197 LYS cc_start: 0.9007 (mtpt) cc_final: 0.8772 (mtpt) REVERT: D 205 GLN cc_start: 0.8505 (pt0) cc_final: 0.7553 (pt0) REVERT: D 211 SER cc_start: 0.9011 (m) cc_final: 0.8568 (t) REVERT: D 213 ASP cc_start: 0.7808 (p0) cc_final: 0.7383 (p0) REVERT: D 217 ASN cc_start: 0.8077 (t0) cc_final: 0.7698 (t0) REVERT: D 219 ASN cc_start: 0.9074 (t0) cc_final: 0.8453 (t0) REVERT: D 221 LYS cc_start: 0.8332 (mmmm) cc_final: 0.8008 (mmmm) REVERT: D 226 GLN cc_start: 0.8581 (pp30) cc_final: 0.8025 (pp30) REVERT: D 231 HIS cc_start: 0.8905 (p-80) cc_final: 0.8657 (p-80) REVERT: D 254 ASP cc_start: 0.8923 (m-30) cc_final: 0.8429 (m-30) REVERT: D 271 ASN cc_start: 0.9213 (m-40) cc_final: 0.8960 (m110) REVERT: D 341 LYS cc_start: 0.8286 (tptm) cc_final: 0.7957 (tptm) REVERT: D 361 ASN cc_start: 0.8585 (p0) cc_final: 0.8064 (m-40) REVERT: D 367 LYS cc_start: 0.8732 (pttm) cc_final: 0.8136 (pttm) REVERT: D 382 LYS cc_start: 0.9048 (mptt) cc_final: 0.8612 (mmtt) REVERT: E 24 TYR cc_start: 0.6978 (m-10) cc_final: 0.6724 (m-10) REVERT: E 28 HIS cc_start: 0.7213 (p90) cc_final: 0.6964 (p-80) REVERT: E 32 GLN cc_start: 0.7893 (mm-40) cc_final: 0.7329 (tp40) REVERT: E 54 LYS cc_start: 0.9032 (tptt) cc_final: 0.8596 (tptt) REVERT: E 67 GLN cc_start: 0.8445 (mm110) cc_final: 0.8236 (mm110) REVERT: E 80 VAL cc_start: 0.9208 (t) cc_final: 0.9006 (m) REVERT: E 105 GLU cc_start: 0.7814 (pt0) cc_final: 0.6698 (pt0) REVERT: E 110 ARG cc_start: 0.8128 (ptp-110) cc_final: 0.7828 (ptp-170) REVERT: E 123 LYS cc_start: 0.8675 (mtmt) cc_final: 0.8364 (mtmt) REVERT: E 142 TRP cc_start: 0.5694 (m100) cc_final: 0.5448 (m100) REVERT: E 164 ILE cc_start: 0.7822 (mm) cc_final: 0.7545 (tp) REVERT: E 184 GLU cc_start: 0.7836 (mm-30) cc_final: 0.6667 (mm-30) REVERT: E 188 TYR cc_start: 0.8612 (t80) cc_final: 0.7500 (t80) REVERT: E 195 THR cc_start: 0.8581 (m) cc_final: 0.8123 (p) REVERT: E 197 LYS cc_start: 0.8770 (mmmt) cc_final: 0.8144 (mmmt) REVERT: E 221 LYS cc_start: 0.8584 (ttmt) cc_final: 0.8319 (ttmt) REVERT: E 223 GLN cc_start: 0.7680 (mp10) cc_final: 0.7474 (mp-120) REVERT: E 231 HIS cc_start: 0.8440 (t70) cc_final: 0.7911 (t70) REVERT: E 254 ASP cc_start: 0.8929 (m-30) cc_final: 0.8709 (m-30) REVERT: E 297 VAL cc_start: 0.9166 (t) cc_final: 0.8885 (p) REVERT: E 306 GLU cc_start: 0.8692 (pm20) cc_final: 0.8217 (pm20) REVERT: E 325 LYS cc_start: 0.9102 (tttm) cc_final: 0.8665 (ttpp) REVERT: E 332 HIS cc_start: 0.7632 (t-90) cc_final: 0.6534 (t-90) REVERT: E 361 ASN cc_start: 0.8633 (t0) cc_final: 0.8392 (t0) REVERT: E 362 ILE cc_start: 0.8316 (mt) cc_final: 0.7624 (mm) REVERT: E 366 PHE cc_start: 0.8787 (p90) cc_final: 0.8513 (p90) REVERT: E 369 GLN cc_start: 0.8612 (tt0) cc_final: 0.8202 (tm-30) REVERT: E 370 VAL cc_start: 0.8832 (t) cc_final: 0.8483 (p) REVERT: E 382 LYS cc_start: 0.9092 (mppt) cc_final: 0.8505 (mmtm) REVERT: E 391 TYR cc_start: 0.6736 (m-80) cc_final: 0.5864 (m-80) REVERT: P 106 MET cc_start: 0.6228 (ttm) cc_final: 0.5849 (ttm) REVERT: P 116 ILE cc_start: 0.8716 (mt) cc_final: 0.8479 (mt) REVERT: P 127 CYS cc_start: 0.8684 (p) cc_final: 0.8387 (p) REVERT: P 132 ARG cc_start: 0.8132 (mtt90) cc_final: 0.7761 (ttm110) REVERT: P 160 ASP cc_start: 0.8668 (t0) cc_final: 0.8341 (t0) REVERT: P 189 HIS cc_start: 0.8715 (t-170) cc_final: 0.8339 (t-170) REVERT: P 228 LEU cc_start: 0.8284 (tt) cc_final: 0.7992 (tt) REVERT: P 245 ASN cc_start: 0.8615 (p0) cc_final: 0.8261 (p0) REVERT: P 252 LYS cc_start: 0.8140 (ptmm) cc_final: 0.7868 (ttmt) REVERT: Q 104 MET cc_start: 0.4453 (ptt) cc_final: 0.3997 (ptt) REVERT: Q 119 ASN cc_start: 0.8696 (m-40) cc_final: 0.8380 (m-40) REVERT: Q 135 LYS cc_start: 0.8818 (tmmt) cc_final: 0.8603 (tmtt) REVERT: Q 162 GLU cc_start: 0.7252 (mm-30) cc_final: 0.6937 (mm-30) REVERT: Q 170 MET cc_start: 0.8475 (mtt) cc_final: 0.7864 (mtt) REVERT: Q 178 THR cc_start: 0.8866 (t) cc_final: 0.8631 (t) REVERT: Q 190 HIS cc_start: 0.9172 (m90) cc_final: 0.8713 (m-70) REVERT: Q 245 ASN cc_start: 0.8904 (t0) cc_final: 0.8461 (t0) REVERT: Q 247 LYS cc_start: 0.9039 (mttt) cc_final: 0.8588 (mttt) REVERT: R 106 MET cc_start: 0.7386 (ttm) cc_final: 0.6820 (ttm) REVERT: R 112 LYS cc_start: 0.9079 (mmpt) cc_final: 0.8630 (mmmt) REVERT: R 114 PHE cc_start: 0.8523 (m-80) cc_final: 0.8267 (m-80) REVERT: R 116 ILE cc_start: 0.9153 (mt) cc_final: 0.8869 (mt) REVERT: R 123 ASN cc_start: 0.8589 (m110) cc_final: 0.8267 (m110) REVERT: R 127 CYS cc_start: 0.8613 (p) cc_final: 0.8191 (p) REVERT: R 132 ARG cc_start: 0.8102 (mtp85) cc_final: 0.7266 (mtp85) REVERT: R 135 LYS cc_start: 0.8605 (tmmt) cc_final: 0.8039 (tmmt) REVERT: R 143 ILE cc_start: 0.8577 (mp) cc_final: 0.8207 (mp) REVERT: R 145 ASN cc_start: 0.9045 (t0) cc_final: 0.8686 (t0) REVERT: R 146 GLU cc_start: 0.8693 (pm20) cc_final: 0.8473 (pm20) REVERT: R 171 LYS cc_start: 0.8656 (ttmt) cc_final: 0.8357 (ttmt) REVERT: R 204 ARG cc_start: 0.8570 (ttm170) cc_final: 0.8175 (ttm170) REVERT: R 222 ARG cc_start: 0.8449 (ptp-110) cc_final: 0.8159 (mtm110) REVERT: R 224 VAL cc_start: 0.8974 (m) cc_final: 0.8753 (p) REVERT: R 228 LEU cc_start: 0.8725 (mm) cc_final: 0.8231 (mt) REVERT: R 232 ASN cc_start: 0.7634 (m-40) cc_final: 0.7323 (m-40) REVERT: R 252 LYS cc_start: 0.8514 (ptmt) cc_final: 0.8175 (ptpt) REVERT: S 111 ASP cc_start: 0.5657 (m-30) cc_final: 0.5340 (m-30) REVERT: S 116 ILE cc_start: 0.8874 (mt) cc_final: 0.8490 (mm) REVERT: S 117 MET cc_start: 0.7997 (mmp) cc_final: 0.7531 (mmp) REVERT: S 121 GLN cc_start: 0.8546 (mm-40) cc_final: 0.8131 (mm-40) REVERT: S 132 ARG cc_start: 0.8488 (mmt90) cc_final: 0.8098 (mtt180) REVERT: S 134 PHE cc_start: 0.8683 (m-80) cc_final: 0.8091 (m-10) REVERT: S 151 ILE cc_start: 0.8394 (mm) cc_final: 0.8143 (mt) REVERT: S 176 GLN cc_start: 0.7153 (tm-30) cc_final: 0.6796 (tm-30) REVERT: S 177 TYR cc_start: 0.7359 (p90) cc_final: 0.6955 (p90) REVERT: S 186 TYR cc_start: 0.8411 (m-80) cc_final: 0.8204 (m-80) REVERT: S 201 THR cc_start: 0.7475 (t) cc_final: 0.6803 (t) REVERT: S 216 ILE cc_start: 0.8684 (mm) cc_final: 0.8358 (mm) REVERT: S 244 TRP cc_start: 0.7891 (m-90) cc_final: 0.7225 (m-90) REVERT: S 245 ASN cc_start: 0.8548 (t0) cc_final: 0.8262 (t0) REVERT: T 106 MET cc_start: 0.6525 (ttm) cc_final: 0.6215 (ttm) REVERT: T 137 LEU cc_start: 0.8518 (tp) cc_final: 0.8068 (tp) REVERT: T 145 ASN cc_start: 0.8836 (t0) cc_final: 0.8588 (t0) REVERT: T 152 LYS cc_start: 0.9123 (mtmm) cc_final: 0.8835 (mtmm) REVERT: T 154 LYS cc_start: 0.8203 (mptt) cc_final: 0.7764 (mptt) REVERT: T 163 TYR cc_start: 0.8217 (p90) cc_final: 0.7423 (p90) REVERT: T 188 TRP cc_start: 0.8572 (p90) cc_final: 0.7750 (p-90) REVERT: T 250 THR cc_start: 0.8345 (m) cc_final: 0.7952 (p) REVERT: a 34 GLU cc_start: 0.7529 (mp0) cc_final: 0.6871 (pm20) REVERT: a 74 LYS cc_start: 0.8488 (mmmt) cc_final: 0.7893 (mmmm) REVERT: a 93 SER cc_start: 0.9040 (t) cc_final: 0.8666 (p) REVERT: a 98 TYR cc_start: 0.8704 (m-80) cc_final: 0.8145 (m-80) REVERT: a 118 ASN cc_start: 0.9100 (m-40) cc_final: 0.8315 (t0) REVERT: a 152 ARG cc_start: 0.8652 (ttm-80) cc_final: 0.8399 (ttm-80) REVERT: a 153 TYR cc_start: 0.8785 (m-80) cc_final: 0.8393 (m-80) REVERT: a 156 LYS cc_start: 0.8881 (mppt) cc_final: 0.8649 (mppt) REVERT: a 167 HIS cc_start: 0.8212 (p90) cc_final: 0.7665 (p90) REVERT: a 168 GLN cc_start: 0.8375 (pm20) cc_final: 0.7695 (pm20) REVERT: a 203 ASP cc_start: 0.6920 (p0) cc_final: 0.5982 (p0) REVERT: a 219 ASP cc_start: 0.8468 (t0) cc_final: 0.7889 (p0) REVERT: a 236 ASN cc_start: 0.9328 (t0) cc_final: 0.8762 (t0) REVERT: a 242 ARG cc_start: 0.7408 (ttt-90) cc_final: 0.6955 (ttt-90) REVERT: a 260 LYS cc_start: 0.8942 (tttm) cc_final: 0.8493 (tppp) REVERT: a 262 LYS cc_start: 0.8654 (mmmt) cc_final: 0.7924 (mmmt) REVERT: a 270 GLU cc_start: 0.8524 (tp30) cc_final: 0.8307 (tp30) REVERT: a 274 GLU cc_start: 0.8324 (tm-30) cc_final: 0.7991 (tm-30) REVERT: a 281 ILE cc_start: 0.9318 (pt) cc_final: 0.9049 (pt) REVERT: a 294 THR cc_start: 0.8848 (p) cc_final: 0.8568 (p) REVERT: a 297 LEU cc_start: 0.8740 (mm) cc_final: 0.8468 (mm) REVERT: a 300 ASP cc_start: 0.8372 (t0) cc_final: 0.8110 (t0) REVERT: a 302 ASN cc_start: 0.8606 (t0) cc_final: 0.8238 (t0) REVERT: a 309 GLU cc_start: 0.8239 (mp0) cc_final: 0.7994 (mp0) REVERT: a 316 PHE cc_start: 0.8709 (m-10) cc_final: 0.7634 (m-10) REVERT: a 325 TYR cc_start: 0.6057 (m-10) cc_final: 0.5462 (m-10) REVERT: a 355 TYR cc_start: 0.8207 (m-80) cc_final: 0.7334 (m-80) REVERT: a 358 ASN cc_start: 0.7450 (p0) cc_final: 0.6570 (m-40) REVERT: a 390 ARG cc_start: 0.9096 (ttt-90) cc_final: 0.8135 (tpp-160) REVERT: a 394 ILE cc_start: 0.8805 (pt) cc_final: 0.8598 (pt) REVERT: b 10 LYS cc_start: 0.8727 (tppt) cc_final: 0.8297 (tppt) REVERT: b 13 ARG cc_start: 0.8173 (ptm160) cc_final: 0.7772 (ptm160) REVERT: b 21 ASN cc_start: 0.8951 (t0) cc_final: 0.8402 (t0) REVERT: b 52 MET cc_start: 0.8196 (mmm) cc_final: 0.7946 (mmm) REVERT: b 65 MET cc_start: 0.8352 (ttp) cc_final: 0.8140 (ttp) REVERT: b 93 SER cc_start: 0.8176 (m) cc_final: 0.7543 (t) REVERT: b 100 LEU cc_start: 0.8757 (tp) cc_final: 0.8431 (tp) REVERT: b 102 GLN cc_start: 0.8831 (tt0) cc_final: 0.8509 (tt0) REVERT: b 127 LYS cc_start: 0.8268 (mttt) cc_final: 0.7965 (mttt) REVERT: b 135 ARG cc_start: 0.8499 (ttm170) cc_final: 0.8285 (ttp-170) REVERT: b 137 LYS cc_start: 0.8665 (mttt) cc_final: 0.8343 (mttp) REVERT: b 139 ARG cc_start: 0.8123 (ptp-110) cc_final: 0.7484 (ttp-110) REVERT: b 152 ARG cc_start: 0.8154 (ttm-80) cc_final: 0.7805 (ttm-80) REVERT: b 153 TYR cc_start: 0.8770 (m-80) cc_final: 0.8142 (m-80) REVERT: b 157 ARG cc_start: 0.7376 (ptp-170) cc_final: 0.6913 (ptp-110) REVERT: b 168 GLN cc_start: 0.8054 (mt0) cc_final: 0.7803 (pm20) REVERT: b 222 GLN cc_start: 0.7431 (mt0) cc_final: 0.7194 (mt0) REVERT: b 235 TYR cc_start: 0.9149 (t80) cc_final: 0.8903 (t80) REVERT: b 236 ASN cc_start: 0.9151 (t0) cc_final: 0.8777 (t0) REVERT: b 239 ARG cc_start: 0.8060 (mpt-90) cc_final: 0.7821 (mpt-90) REVERT: b 257 VAL cc_start: 0.8462 (t) cc_final: 0.8084 (p) REVERT: b 262 LYS cc_start: 0.8436 (mmtt) cc_final: 0.8172 (mmtt) REVERT: b 272 LEU cc_start: 0.9100 (mt) cc_final: 0.8614 (mm) REVERT: b 274 GLU cc_start: 0.7458 (mp0) cc_final: 0.7232 (mp0) REVERT: b 283 HIS cc_start: 0.7922 (m90) cc_final: 0.7714 (m-70) REVERT: b 291 LEU cc_start: 0.8948 (tp) cc_final: 0.8620 (tp) REVERT: b 300 ASP cc_start: 0.8605 (t0) cc_final: 0.8336 (t70) REVERT: b 308 ILE cc_start: 0.9005 (mm) cc_final: 0.8549 (tp) REVERT: b 309 GLU cc_start: 0.8258 (pm20) cc_final: 0.7983 (pm20) REVERT: b 324 GLU cc_start: 0.7671 (tt0) cc_final: 0.6343 (tt0) REVERT: b 334 ARG cc_start: 0.8276 (mtt180) cc_final: 0.6993 (mtt180) REVERT: b 366 ILE cc_start: 0.8944 (mm) cc_final: 0.8494 (mm) REVERT: b 369 CYS cc_start: 0.8942 (m) cc_final: 0.8449 (p) REVERT: b 376 MET cc_start: 0.8813 (mmp) cc_final: 0.8596 (mmp) REVERT: c 33 ILE cc_start: 0.8925 (mt) cc_final: 0.8717 (mt) REVERT: c 34 GLU cc_start: 0.8151 (tt0) cc_final: 0.7516 (tt0) REVERT: c 35 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8194 (mt-10) REVERT: c 44 VAL cc_start: 0.9413 (t) cc_final: 0.9051 (m) REVERT: c 53 PHE cc_start: 0.8748 (m-10) cc_final: 0.8508 (m-80) REVERT: c 68 MET cc_start: 0.7147 (mmm) cc_final: 0.6568 (mmp) REVERT: c 77 LYS cc_start: 0.8084 (tptt) cc_final: 0.7646 (tppt) REVERT: c 81 LEU cc_start: 0.8774 (mt) cc_final: 0.8564 (mt) REVERT: c 84 ARG cc_start: 0.8622 (mtp180) cc_final: 0.7912 (ttm-80) REVERT: c 102 GLN cc_start: 0.8729 (mt0) cc_final: 0.8379 (mt0) REVERT: c 114 HIS cc_start: 0.7101 (t-170) cc_final: 0.6696 (t-170) REVERT: c 120 HIS cc_start: 0.7678 (m-70) cc_final: 0.6901 (m-70) REVERT: c 127 LYS cc_start: 0.9200 (pttm) cc_final: 0.8762 (pttm) REVERT: c 138 TYR cc_start: 0.8519 (p90) cc_final: 0.7967 (p90) REVERT: c 152 ARG cc_start: 0.8705 (ptp-110) cc_final: 0.8219 (mtp-110) REVERT: c 166 MET cc_start: 0.6077 (mmt) cc_final: 0.5561 (mmt) REVERT: c 167 HIS cc_start: 0.7030 (p-80) cc_final: 0.6368 (p-80) REVERT: c 181 HIS cc_start: 0.7178 (p90) cc_final: 0.6827 (p90) REVERT: c 222 GLN cc_start: 0.8578 (mm-40) cc_final: 0.8045 (tm-30) REVERT: c 234 VAL cc_start: 0.8908 (t) cc_final: 0.8573 (p) REVERT: c 235 TYR cc_start: 0.8575 (t80) cc_final: 0.7776 (t80) REVERT: c 262 LYS cc_start: 0.8694 (mtpt) cc_final: 0.8429 (mtpp) REVERT: c 276 LYS cc_start: 0.8839 (mtpp) cc_final: 0.8452 (mtpp) REVERT: c 294 THR cc_start: 0.8779 (p) cc_final: 0.8193 (p) REVERT: c 304 THR cc_start: 0.8540 (m) cc_final: 0.8282 (p) REVERT: c 308 ILE cc_start: 0.9187 (mt) cc_final: 0.8903 (mm) REVERT: c 325 TYR cc_start: 0.8344 (p90) cc_final: 0.7470 (p90) REVERT: c 333 LYS cc_start: 0.8099 (ttmt) cc_final: 0.7578 (ttmt) REVERT: c 376 MET cc_start: 0.8885 (ttt) cc_final: 0.8405 (ttt) REVERT: d 15 TYR cc_start: 0.7820 (t80) cc_final: 0.6843 (t80) REVERT: d 16 ILE cc_start: 0.8928 (tt) cc_final: 0.7547 (tt) REVERT: d 21 ASN cc_start: 0.8728 (t0) cc_final: 0.8197 (t0) REVERT: d 31 ILE cc_start: 0.8755 (mm) cc_final: 0.8300 (tp) REVERT: d 52 MET cc_start: 0.7930 (ttp) cc_final: 0.7330 (mtm) REVERT: d 58 ASP cc_start: 0.8237 (t70) cc_final: 0.7904 (t70) REVERT: d 65 MET cc_start: 0.6991 (ttm) cc_final: 0.5763 (ttm) REVERT: d 71 LYS cc_start: 0.9122 (mtpt) cc_final: 0.8839 (mttt) REVERT: d 80 ASN cc_start: 0.8050 (m-40) cc_final: 0.6787 (m-40) REVERT: d 93 SER cc_start: 0.9258 (m) cc_final: 0.9023 (t) REVERT: d 102 GLN cc_start: 0.7935 (OUTLIER) cc_final: 0.7651 (pp30) REVERT: d 127 LYS cc_start: 0.9319 (tppt) cc_final: 0.8911 (tptp) REVERT: d 129 GLU cc_start: 0.7926 (tt0) cc_final: 0.7624 (tt0) REVERT: d 152 ARG cc_start: 0.7368 (mpp80) cc_final: 0.7050 (mtm180) REVERT: d 184 LYS cc_start: 0.8883 (mmmt) cc_final: 0.8518 (mmtt) REVERT: d 252 LEU cc_start: 0.8765 (mt) cc_final: 0.7955 (mt) REVERT: d 256 PHE cc_start: 0.8401 (m-80) cc_final: 0.8082 (m-80) REVERT: d 260 LYS cc_start: 0.9104 (ptmt) cc_final: 0.8863 (ptmt) REVERT: d 262 LYS cc_start: 0.8642 (mmmt) cc_final: 0.8276 (mmmt) REVERT: d 270 GLU cc_start: 0.8649 (tm-30) cc_final: 0.8081 (tm-30) REVERT: d 278 ARG cc_start: 0.8882 (mmt90) cc_final: 0.8325 (mmt90) REVERT: d 284 LEU cc_start: 0.9009 (mt) cc_final: 0.8725 (mm) REVERT: d 287 ASP cc_start: 0.8319 (t70) cc_final: 0.7999 (t0) REVERT: d 291 LEU cc_start: 0.8597 (pp) cc_final: 0.8375 (pp) REVERT: d 293 THR cc_start: 0.9047 (t) cc_final: 0.8693 (p) REVERT: d 306 GLN cc_start: 0.8732 (pp30) cc_final: 0.8155 (pp30) REVERT: d 307 TRP cc_start: 0.8563 (m-10) cc_final: 0.8334 (m-10) REVERT: d 308 ILE cc_start: 0.8913 (pt) cc_final: 0.8643 (pt) REVERT: d 309 GLU cc_start: 0.7765 (tt0) cc_final: 0.7454 (tt0) REVERT: d 319 THR cc_start: 0.8644 (t) cc_final: 0.7958 (t) REVERT: d 326 THR cc_start: 0.8215 (m) cc_final: 0.7835 (m) REVERT: d 351 GLU cc_start: 0.8005 (mm-30) cc_final: 0.7187 (mm-30) REVERT: d 355 TYR cc_start: 0.7646 (m-80) cc_final: 0.7161 (m-80) REVERT: d 376 MET cc_start: 0.7531 (mtm) cc_final: 0.7069 (mtm) REVERT: d 397 TYR cc_start: 0.7934 (m-80) cc_final: 0.7630 (m-80) REVERT: e 3 ASP cc_start: 0.8073 (m-30) cc_final: 0.7754 (m-30) REVERT: e 9 TYR cc_start: 0.7609 (m-10) cc_final: 0.7399 (m-80) REVERT: e 46 ARG cc_start: 0.8755 (ttp-170) cc_final: 0.7875 (tmm-80) REVERT: e 65 MET cc_start: 0.7653 (ttp) cc_final: 0.6931 (ttp) REVERT: e 97 TYR cc_start: 0.7720 (m-80) cc_final: 0.7171 (m-10) REVERT: e 121 THR cc_start: 0.8276 (m) cc_final: 0.7979 (p) REVERT: e 143 GLU cc_start: 0.6992 (tp30) cc_final: 0.6718 (tp30) REVERT: e 152 ARG cc_start: 0.7827 (mtm110) cc_final: 0.7584 (mmm-85) REVERT: e 166 MET cc_start: 0.4944 (ppp) cc_final: 0.4615 (ppp) REVERT: e 175 HIS cc_start: 0.8527 (p90) cc_final: 0.7824 (p90) REVERT: e 212 ASP cc_start: 0.9223 (t0) cc_final: 0.8923 (t0) REVERT: e 223 CYS cc_start: 0.5153 (m) cc_final: 0.3661 (m) REVERT: e 230 ASN cc_start: 0.7704 (m110) cc_final: 0.7345 (m110) REVERT: e 239 ARG cc_start: 0.8107 (mpt-90) cc_final: 0.7584 (mtp85) REVERT: e 240 LEU cc_start: 0.8282 (tt) cc_final: 0.8030 (mt) REVERT: e 242 ARG cc_start: 0.8297 (ttp80) cc_final: 0.7681 (ttm170) REVERT: e 248 PHE cc_start: 0.8225 (t80) cc_final: 0.8020 (t80) REVERT: e 251 LYS cc_start: 0.8497 (mtpt) cc_final: 0.8209 (mtpt) REVERT: e 256 PHE cc_start: 0.8580 (m-80) cc_final: 0.8338 (m-80) REVERT: e 267 LEU cc_start: 0.9019 (tp) cc_final: 0.8751 (tt) REVERT: e 272 LEU cc_start: 0.8864 (mm) cc_final: 0.8579 (mm) REVERT: e 274 GLU cc_start: 0.6146 (mp0) cc_final: 0.5944 (mp0) REVERT: e 276 LYS cc_start: 0.8805 (tptm) cc_final: 0.8495 (tptm) REVERT: e 278 ARG cc_start: 0.8890 (mtt180) cc_final: 0.8583 (mtt180) REVERT: e 285 HIS cc_start: 0.7281 (m90) cc_final: 0.6485 (t-170) REVERT: e 306 GLN cc_start: 0.8311 (pp30) cc_final: 0.7869 (pp30) REVERT: e 308 ILE cc_start: 0.9090 (tt) cc_final: 0.8830 (tt) REVERT: e 312 THR cc_start: 0.8799 (t) cc_final: 0.8579 (p) REVERT: e 321 GLU cc_start: 0.8813 (pm20) cc_final: 0.8488 (pm20) REVERT: e 334 ARG cc_start: 0.8327 (mtm180) cc_final: 0.8045 (ptp-110) REVERT: e 376 MET cc_start: 0.7962 (ttp) cc_final: 0.7737 (ttp) REVERT: e 393 CYS cc_start: 0.8460 (m) cc_final: 0.8101 (t) REVERT: e 404 GLN cc_start: 0.7938 (pp30) cc_final: 0.7601 (pt0) REVERT: e 409 LEU cc_start: 0.8316 (tt) cc_final: 0.8099 (mt) outliers start: 5 outliers final: 1 residues processed: 1877 average time/residue: 0.2767 time to fit residues: 824.6880 Evaluate side-chains 1657 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1655 time to evaluate : 1.599 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 548 random chunks: chunk 216 optimal weight: 8.9990 chunk 517 optimal weight: 5.9990 chunk 458 optimal weight: 6.9990 chunk 335 optimal weight: 1.9990 chunk 397 optimal weight: 40.0000 chunk 439 optimal weight: 0.6980 chunk 315 optimal weight: 0.0070 chunk 360 optimal weight: 9.9990 chunk 98 optimal weight: 10.0000 chunk 442 optimal weight: 6.9990 chunk 466 optimal weight: 2.9990 overall best weight: 2.3404 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 231 HIS A 361 ASN ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 102 GLN ** B 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 236 GLN ** C 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 366 GLN ** 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 223 GLN E 79 GLN E 102 GLN ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 232 ASN ** R 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 176 GLN T 232 ASN ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 213 HIS c 338 GLN d 102 GLN ** d 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 329 ASN d 338 GLN e 114 HIS e 306 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.118281 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3234 r_free = 0.3234 target = 0.094423 restraints weight = 101973.406| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3287 r_free = 0.3287 target = 0.097895 restraints weight = 55763.603| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3325 r_free = 0.3325 target = 0.100360 restraints weight = 35452.560| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3351 r_free = 0.3351 target = 0.102054 restraints weight = 24664.976| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.103298 restraints weight = 18515.400| |-----------------------------------------------------------------------------| r_work (final): 0.3322 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7655 moved from start: 0.7857 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 42516 Z= 0.149 Angle : 0.757 18.564 57821 Z= 0.384 Chirality : 0.049 0.352 6227 Planarity : 0.006 0.112 7564 Dihedral : 7.082 86.507 6331 Min Nonbonded Distance : 2.437 Molprobity Statistics. All-atom Clashscore : 13.79 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.98 % Favored : 90.82 % Rotamer: Outliers : 0.12 % Allowed : 1.71 % Favored : 98.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.97 (0.11), residues: 5499 helix: -0.08 (0.24), residues: 517 sheet: -0.85 (0.14), residues: 1324 loop : -1.76 (0.10), residues: 3658 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARG b 13 TYR 0.029 0.002 TYR C 183 PHE 0.019 0.002 PHE b 53 TRP 0.042 0.002 TRP c 336 HIS 0.017 0.001 HIS D 387 Details of bonding type rmsd/Z covalent geometry : bond 0.00333 / 0.15 (42430) covalent geometry : angle 0.73382 / 0.38 (57633) SS BOND : bond 0.00381 / 0.30 ( 70) SS BOND : angle 2.36913 / 1.87 ( 140) hydrogen bonds : bond 0.03666 / 2.79 ( 1226) hydrogen bonds : angle 5.96748 / 4.41 ( 3030) link_BETA1-4 : bond 0.02858 / 2.00 ( 8) link_BETA1-4 : angle 6.86025 / 5.38 ( 24) link_NAG-ASN : bond 0.00289 / 0.21 ( 8) link_NAG-ASN : angle 2.62690 / 2.09 ( 24) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1869 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1864 time to evaluate : 1.573 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: A 10 LYS cc_start: 0.8377 (mmmt) cc_final: 0.8061 (mmmt) REVERT: A 28 HIS cc_start: 0.8637 (t70) cc_final: 0.8404 (t-90) REVERT: A 30 GLN cc_start: 0.8274 (tp-100) cc_final: 0.7591 (mm-40) REVERT: A 31 ILE cc_start: 0.8909 (mp) cc_final: 0.8308 (tp) REVERT: A 32 GLN cc_start: 0.8199 (tp-100) cc_final: 0.7971 (tp-100) REVERT: A 39 ILE cc_start: 0.8984 (mm) cc_final: 0.8633 (mm) REVERT: A 54 LYS cc_start: 0.9065 (tmtt) cc_final: 0.8688 (tttt) REVERT: A 71 LYS cc_start: 0.8043 (mmtm) cc_final: 0.7235 (mmtt) REVERT: A 77 GLN cc_start: 0.9170 (mm110) cc_final: 0.8792 (mm-40) REVERT: A 109 GLU cc_start: 0.8320 (tt0) cc_final: 0.8089 (tt0) REVERT: A 110 ARG cc_start: 0.8787 (mtm180) cc_final: 0.8508 (ptp-170) REVERT: A 130 GLN cc_start: 0.8174 (pm20) cc_final: 0.7724 (pm20) REVERT: A 142 TRP cc_start: 0.5065 (p-90) cc_final: 0.4766 (p-90) REVERT: A 143 ARG cc_start: 0.7965 (mmm-85) cc_final: 0.7563 (tpp80) REVERT: A 184 GLU cc_start: 0.8307 (mp0) cc_final: 0.7770 (mp0) REVERT: A 197 LYS cc_start: 0.8492 (mtmm) cc_final: 0.8192 (mtmm) REVERT: A 204 LEU cc_start: 0.7695 (mp) cc_final: 0.7462 (mp) REVERT: A 217 ASN cc_start: 0.8729 (t0) cc_final: 0.8164 (t0) REVERT: A 222 LEU cc_start: 0.9291 (mp) cc_final: 0.9040 (mm) REVERT: A 230 VAL cc_start: 0.8555 (t) cc_final: 0.8262 (p) REVERT: A 246 ARG cc_start: 0.8302 (mtm110) cc_final: 0.8008 (mtm110) REVERT: A 247 ASP cc_start: 0.8175 (t70) cc_final: 0.7877 (t0) REVERT: A 252 LEU cc_start: 0.8859 (mt) cc_final: 0.8449 (mm) REVERT: A 272 CYS cc_start: 0.4275 (m) cc_final: 0.3982 (m) REVERT: A 282 ASP cc_start: 0.8411 (t0) cc_final: 0.8149 (m-30) REVERT: A 306 GLU cc_start: 0.8991 (pp20) cc_final: 0.8653 (tm-30) REVERT: A 344 ASP cc_start: 0.8784 (p0) cc_final: 0.8549 (p0) REVERT: B 10 LYS cc_start: 0.8697 (tppt) cc_final: 0.8314 (tppt) REVERT: B 33 LEU cc_start: 0.8922 (tp) cc_final: 0.8656 (tp) REVERT: B 44 LEU cc_start: 0.9267 (tp) cc_final: 0.9050 (tt) REVERT: B 77 GLN cc_start: 0.8107 (mt0) cc_final: 0.7820 (mt0) REVERT: B 79 GLN cc_start: 0.8258 (tm-30) cc_final: 0.7267 (tm-30) REVERT: B 81 PHE cc_start: 0.8571 (m-80) cc_final: 0.8087 (m-10) REVERT: B 102 GLN cc_start: 0.8469 (tp40) cc_final: 0.8265 (tp40) REVERT: B 105 GLU cc_start: 0.8116 (pt0) cc_final: 0.7194 (pt0) REVERT: B 107 TYR cc_start: 0.8667 (p90) cc_final: 0.7287 (p90) REVERT: B 109 GLU cc_start: 0.7645 (mm-30) cc_final: 0.6924 (mm-30) REVERT: B 113 GLU cc_start: 0.9019 (pt0) cc_final: 0.8778 (pt0) REVERT: B 116 ILE cc_start: 0.9274 (pt) cc_final: 0.9044 (pt) REVERT: B 118 HIS cc_start: 0.8519 (p-80) cc_final: 0.8013 (p-80) REVERT: B 161 LYS cc_start: 0.8463 (tttm) cc_final: 0.8129 (tttm) REVERT: B 175 ASP cc_start: 0.7922 (p0) cc_final: 0.6728 (p0) REVERT: B 197 LYS cc_start: 0.8613 (mtmt) cc_final: 0.8359 (mtmt) REVERT: B 217 ASN cc_start: 0.8692 (t0) cc_final: 0.8101 (t0) REVERT: B 221 LYS cc_start: 0.8134 (tptm) cc_final: 0.7594 (tptm) REVERT: B 223 GLN cc_start: 0.8377 (mm-40) cc_final: 0.6957 (mp-120) REVERT: B 226 GLN cc_start: 0.8468 (tt0) cc_final: 0.8211 (mt0) REVERT: B 244 TRP cc_start: 0.8664 (t60) cc_final: 0.8379 (t60) REVERT: B 288 PHE cc_start: 0.7723 (m-10) cc_final: 0.7326 (m-80) REVERT: B 301 GLU cc_start: 0.7825 (pp20) cc_final: 0.7403 (pp20) REVERT: B 312 ASP cc_start: 0.8158 (t70) cc_final: 0.7948 (t70) REVERT: B 340 ILE cc_start: 0.8753 (mt) cc_final: 0.8484 (mt) REVERT: B 341 LYS cc_start: 0.9278 (ttpp) cc_final: 0.8950 (ttpp) REVERT: B 343 ASN cc_start: 0.7349 (p0) cc_final: 0.6713 (p0) REVERT: B 344 ASP cc_start: 0.7721 (p0) cc_final: 0.7397 (p0) REVERT: B 361 ASN cc_start: 0.8573 (m110) cc_final: 0.8055 (m110) REVERT: B 362 ILE cc_start: 0.9138 (mp) cc_final: 0.8913 (tt) REVERT: B 412 LYS cc_start: 0.8778 (ttmm) cc_final: 0.8069 (ttmm) REVERT: B 415 VAL cc_start: 0.8336 (m) cc_final: 0.8113 (p) REVERT: C 13 LYS cc_start: 0.8723 (mttm) cc_final: 0.7885 (mttt) REVERT: C 25 HIS cc_start: 0.7136 (t70) cc_final: 0.5977 (t-170) REVERT: C 27 GLN cc_start: 0.8322 (mm110) cc_final: 0.7816 (mm-40) REVERT: C 29 GLN cc_start: 0.8825 (tt0) cc_final: 0.8165 (tp40) REVERT: C 48 TYR cc_start: 0.7742 (p90) cc_final: 0.7097 (p90) REVERT: C 51 LYS cc_start: 0.8822 (mttp) cc_final: 0.8533 (tttp) REVERT: C 85 MET cc_start: 0.8269 (tmm) cc_final: 0.7952 (tmm) REVERT: C 94 ASP cc_start: 0.8769 (p0) cc_final: 0.8465 (p0) REVERT: C 106 GLU cc_start: 0.8626 (tp30) cc_final: 0.8364 (tp30) REVERT: C 110 GLU cc_start: 0.7945 (tm-30) cc_final: 0.7615 (tm-30) REVERT: C 127 GLN cc_start: 0.7833 (mt0) cc_final: 0.7427 (mt0) REVERT: C 147 ASN cc_start: 0.8029 (t0) cc_final: 0.7796 (t0) REVERT: C 156 ASP cc_start: 0.7883 (p0) cc_final: 0.7502 (p0) REVERT: C 183 TYR cc_start: 0.7167 (m-80) cc_final: 0.6366 (m-80) REVERT: C 200 ASP cc_start: 0.7578 (m-30) cc_final: 0.7247 (m-30) REVERT: C 204 ARG cc_start: 0.8531 (tpp80) cc_final: 0.8287 (tpp80) REVERT: C 218 LYS cc_start: 0.8881 (tmtt) cc_final: 0.8472 (tmtt) REVERT: C 219 LEU cc_start: 0.8872 (mt) cc_final: 0.7925 (mt) REVERT: C 223 GLN cc_start: 0.8329 (pm20) cc_final: 0.8063 (pm20) REVERT: C 228 HIS cc_start: 0.7745 (p-80) cc_final: 0.7151 (p90) REVERT: C 238 PHE cc_start: 0.9247 (t80) cc_final: 0.9014 (t80) REVERT: C 245 LYS cc_start: 0.8490 (ttpt) cc_final: 0.7986 (ttpp) REVERT: C 319 LYS cc_start: 0.9090 (ttmt) cc_final: 0.8632 (mmmm) REVERT: C 322 LYS cc_start: 0.8482 (tptm) cc_final: 0.8164 (ttpp) REVERT: C 332 SER cc_start: 0.9211 (m) cc_final: 0.8765 (t) REVERT: C 338 LYS cc_start: 0.8807 (tptp) cc_final: 0.8540 (ttpp) REVERT: C 341 ASP cc_start: 0.8466 (t0) cc_final: 0.8044 (p0) REVERT: C 344 LEU cc_start: 0.8934 (pt) cc_final: 0.8234 (tp) REVERT: C 346 GLU cc_start: 0.8046 (tp30) cc_final: 0.7794 (tp30) REVERT: C 359 ILE cc_start: 0.8657 (mt) cc_final: 0.8307 (tt) REVERT: C 382 LYS cc_start: 0.8752 (mttp) cc_final: 0.8525 (pttm) REVERT: D 10 LYS cc_start: 0.9065 (pttm) cc_final: 0.8749 (pttm) REVERT: D 18 LEU cc_start: 0.8829 (mm) cc_final: 0.8488 (mm) REVERT: D 30 GLN cc_start: 0.8365 (mm-40) cc_final: 0.7728 (mm110) REVERT: D 31 ILE cc_start: 0.8804 (mm) cc_final: 0.8532 (mm) REVERT: D 32 GLN cc_start: 0.8648 (tp40) cc_final: 0.8437 (tp40) REVERT: D 35 ASN cc_start: 0.8209 (t0) cc_final: 0.8008 (t0) REVERT: D 59 VAL cc_start: 0.9024 (t) cc_final: 0.8582 (t) REVERT: D 61 LYS cc_start: 0.7749 (tppp) cc_final: 0.7267 (tppp) REVERT: D 70 SER cc_start: 0.9304 (m) cc_final: 0.9099 (t) REVERT: D 75 ASP cc_start: 0.8562 (m-30) cc_final: 0.8183 (m-30) REVERT: D 88 MET cc_start: 0.8445 (ttp) cc_final: 0.7913 (ttm) REVERT: D 102 GLN cc_start: 0.8516 (tp40) cc_final: 0.8215 (tp-100) REVERT: D 113 GLU cc_start: 0.8412 (mm-30) cc_final: 0.8113 (mm-30) REVERT: D 117 ASP cc_start: 0.8390 (t70) cc_final: 0.8037 (t0) REVERT: D 123 LYS cc_start: 0.9129 (ptpt) cc_final: 0.8790 (ptpp) REVERT: D 150 ASN cc_start: 0.8546 (m110) cc_final: 0.8087 (m110) REVERT: D 152 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7516 (mt-10) REVERT: D 161 LYS cc_start: 0.8583 (mtpp) cc_final: 0.8299 (mtpp) REVERT: D 177 LYS cc_start: 0.9157 (ptmt) cc_final: 0.8837 (ptmm) REVERT: D 184 GLU cc_start: 0.7240 (pm20) cc_final: 0.6393 (pm20) REVERT: D 186 TYR cc_start: 0.8137 (m-80) cc_final: 0.7873 (m-10) REVERT: D 197 LYS cc_start: 0.9025 (mtpt) cc_final: 0.8816 (mtpt) REVERT: D 205 GLN cc_start: 0.8384 (pt0) cc_final: 0.7440 (pt0) REVERT: D 211 SER cc_start: 0.9043 (m) cc_final: 0.8615 (t) REVERT: D 213 ASP cc_start: 0.7792 (p0) cc_final: 0.7396 (p0) REVERT: D 217 ASN cc_start: 0.8096 (t0) cc_final: 0.7719 (t0) REVERT: D 219 ASN cc_start: 0.9081 (t0) cc_final: 0.8585 (t0) REVERT: D 220 LEU cc_start: 0.9410 (tp) cc_final: 0.9197 (tp) REVERT: D 226 GLN cc_start: 0.8562 (pp30) cc_final: 0.7990 (pp30) REVERT: D 235 THR cc_start: 0.8842 (t) cc_final: 0.8539 (t) REVERT: D 242 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7340 (mt-10) REVERT: D 254 ASP cc_start: 0.8919 (m-30) cc_final: 0.8462 (m-30) REVERT: D 262 ILE cc_start: 0.8835 (mm) cc_final: 0.8586 (mm) REVERT: D 271 ASN cc_start: 0.9217 (m-40) cc_final: 0.9004 (m110) REVERT: D 322 LYS cc_start: 0.8879 (tppt) cc_final: 0.8582 (mmmm) REVERT: D 341 LYS cc_start: 0.8272 (tptm) cc_final: 0.7751 (tptm) REVERT: D 342 GLU cc_start: 0.8304 (tp30) cc_final: 0.8038 (tp30) REVERT: D 343 ASN cc_start: 0.8851 (p0) cc_final: 0.8291 (p0) REVERT: D 361 ASN cc_start: 0.8387 (p0) cc_final: 0.8018 (m-40) REVERT: D 367 LYS cc_start: 0.8740 (pttm) cc_final: 0.8163 (pttm) REVERT: D 382 LYS cc_start: 0.9076 (mptt) cc_final: 0.8604 (mmtt) REVERT: E 9 ASN cc_start: 0.8177 (t0) cc_final: 0.7845 (t0) REVERT: E 24 TYR cc_start: 0.6914 (m-10) cc_final: 0.6698 (m-10) REVERT: E 32 GLN cc_start: 0.7924 (mm-40) cc_final: 0.7451 (tp40) REVERT: E 48 THR cc_start: 0.8186 (t) cc_final: 0.7906 (p) REVERT: E 54 LYS cc_start: 0.9083 (tptt) cc_final: 0.8636 (tptt) REVERT: E 81 PHE cc_start: 0.7959 (t80) cc_final: 0.7667 (t80) REVERT: E 103 MET cc_start: 0.8020 (tmm) cc_final: 0.7442 (tmm) REVERT: E 105 GLU cc_start: 0.7804 (pt0) cc_final: 0.6571 (pt0) REVERT: E 110 ARG cc_start: 0.8151 (ptp-110) cc_final: 0.7662 (ptp-170) REVERT: E 184 GLU cc_start: 0.7823 (mm-30) cc_final: 0.6733 (mm-30) REVERT: E 188 TYR cc_start: 0.8578 (t80) cc_final: 0.7413 (t80) REVERT: E 195 THR cc_start: 0.8587 (m) cc_final: 0.8099 (p) REVERT: E 197 LYS cc_start: 0.8808 (mmmt) cc_final: 0.8262 (mmmt) REVERT: E 200 SER cc_start: 0.8892 (t) cc_final: 0.8689 (t) REVERT: E 201 PHE cc_start: 0.9047 (t80) cc_final: 0.8269 (t80) REVERT: E 206 SER cc_start: 0.8946 (p) cc_final: 0.8380 (t) REVERT: E 217 ASN cc_start: 0.8180 (t0) cc_final: 0.7603 (t0) REVERT: E 221 LYS cc_start: 0.8580 (ttmt) cc_final: 0.8346 (ttmt) REVERT: E 231 HIS cc_start: 0.8513 (t70) cc_final: 0.8041 (t70) REVERT: E 254 ASP cc_start: 0.8995 (m-30) cc_final: 0.8696 (m-30) REVERT: E 297 VAL cc_start: 0.9038 (t) cc_final: 0.8742 (p) REVERT: E 325 LYS cc_start: 0.9153 (tttm) cc_final: 0.8797 (ttpp) REVERT: E 328 ASN cc_start: 0.8321 (m110) cc_final: 0.8002 (m-40) REVERT: E 332 HIS cc_start: 0.7549 (t-90) cc_final: 0.5862 (t-90) REVERT: E 361 ASN cc_start: 0.8605 (t0) cc_final: 0.8373 (t0) REVERT: E 362 ILE cc_start: 0.8337 (mt) cc_final: 0.7733 (mm) REVERT: E 366 PHE cc_start: 0.8665 (p90) cc_final: 0.8389 (p90) REVERT: E 382 LYS cc_start: 0.9101 (mppt) cc_final: 0.8532 (mmtm) REVERT: E 391 TYR cc_start: 0.6599 (m-80) cc_final: 0.5702 (m-80) REVERT: P 106 MET cc_start: 0.6214 (ttm) cc_final: 0.5790 (ttm) REVERT: P 127 CYS cc_start: 0.8556 (p) cc_final: 0.8304 (p) REVERT: P 132 ARG cc_start: 0.8108 (mtt90) cc_final: 0.7839 (ttm110) REVERT: P 135 LYS cc_start: 0.8221 (pptt) cc_final: 0.7892 (pptt) REVERT: P 160 ASP cc_start: 0.8631 (t0) cc_final: 0.8282 (t0) REVERT: P 189 HIS cc_start: 0.8698 (t-170) cc_final: 0.8308 (t-170) REVERT: P 228 LEU cc_start: 0.8222 (tt) cc_final: 0.8002 (tt) REVERT: Q 104 MET cc_start: 0.4579 (ptt) cc_final: 0.4108 (ptt) REVERT: Q 119 ASN cc_start: 0.8642 (m-40) cc_final: 0.8409 (m-40) REVERT: Q 135 LYS cc_start: 0.8858 (tmmt) cc_final: 0.8610 (tmtt) REVERT: Q 162 GLU cc_start: 0.7017 (mm-30) cc_final: 0.6760 (mm-30) REVERT: Q 170 MET cc_start: 0.8343 (mtt) cc_final: 0.7804 (mtt) REVERT: Q 178 THR cc_start: 0.8806 (t) cc_final: 0.8576 (t) REVERT: Q 190 HIS cc_start: 0.9144 (m90) cc_final: 0.8734 (m-70) REVERT: Q 209 LYS cc_start: 0.8566 (mmpt) cc_final: 0.8257 (mmpt) REVERT: Q 247 LYS cc_start: 0.9219 (mttt) cc_final: 0.8902 (mttt) REVERT: R 106 MET cc_start: 0.7413 (ttm) cc_final: 0.6808 (ttm) REVERT: R 112 LYS cc_start: 0.9212 (mmpt) cc_final: 0.8677 (mmmt) REVERT: R 114 PHE cc_start: 0.8710 (m-80) cc_final: 0.8428 (m-80) REVERT: R 123 ASN cc_start: 0.8631 (m110) cc_final: 0.8312 (m110) REVERT: R 127 CYS cc_start: 0.8570 (p) cc_final: 0.8180 (p) REVERT: R 132 ARG cc_start: 0.8047 (mtp85) cc_final: 0.7280 (mtp85) REVERT: R 135 LYS cc_start: 0.8754 (tmmt) cc_final: 0.8096 (tmmt) REVERT: R 143 ILE cc_start: 0.8526 (mp) cc_final: 0.8195 (mp) REVERT: R 145 ASN cc_start: 0.8995 (t0) cc_final: 0.8676 (t0) REVERT: R 204 ARG cc_start: 0.8573 (ttm170) cc_final: 0.8144 (ttm110) REVERT: R 222 ARG cc_start: 0.8435 (ptp-110) cc_final: 0.8152 (mtm110) REVERT: R 224 VAL cc_start: 0.8985 (m) cc_final: 0.8751 (p) REVERT: R 228 LEU cc_start: 0.8783 (mm) cc_final: 0.8232 (mt) REVERT: R 232 ASN cc_start: 0.7677 (m-40) cc_final: 0.7365 (m-40) REVERT: R 252 LYS cc_start: 0.8513 (ptmt) cc_final: 0.8164 (ptpt) REVERT: S 106 MET cc_start: 0.5548 (ttm) cc_final: 0.5347 (ttm) REVERT: S 111 ASP cc_start: 0.5337 (m-30) cc_final: 0.5124 (m-30) REVERT: S 116 ILE cc_start: 0.8912 (mt) cc_final: 0.8488 (mm) REVERT: S 117 MET cc_start: 0.7938 (mmp) cc_final: 0.7424 (mmp) REVERT: S 132 ARG cc_start: 0.8436 (mmt90) cc_final: 0.8041 (mtt180) REVERT: S 134 PHE cc_start: 0.8692 (m-80) cc_final: 0.8064 (m-10) REVERT: S 151 ILE cc_start: 0.8243 (mm) cc_final: 0.7959 (mt) REVERT: S 176 GLN cc_start: 0.7007 (tm-30) cc_final: 0.6668 (tm-30) REVERT: S 177 TYR cc_start: 0.7412 (p90) cc_final: 0.6894 (p90) REVERT: S 186 TYR cc_start: 0.8389 (m-80) cc_final: 0.8149 (m-80) REVERT: S 216 ILE cc_start: 0.8684 (mm) cc_final: 0.8377 (mm) REVERT: S 237 THR cc_start: 0.9069 (m) cc_final: 0.8852 (t) REVERT: S 244 TRP cc_start: 0.7830 (m-90) cc_final: 0.7175 (m-90) REVERT: S 245 ASN cc_start: 0.8507 (t0) cc_final: 0.8254 (t0) REVERT: S 252 LYS cc_start: 0.8791 (ptpp) cc_final: 0.8545 (ptpt) REVERT: T 106 MET cc_start: 0.6590 (ttm) cc_final: 0.6267 (ttm) REVERT: T 145 ASN cc_start: 0.8891 (t0) cc_final: 0.8327 (t0) REVERT: T 147 GLN cc_start: 0.8903 (mp10) cc_final: 0.8651 (mp10) REVERT: T 152 LYS cc_start: 0.9160 (mtmm) cc_final: 0.8819 (mtmm) REVERT: T 154 LYS cc_start: 0.8103 (mptt) cc_final: 0.7373 (mptt) REVERT: T 163 TYR cc_start: 0.8244 (p90) cc_final: 0.7943 (p90) REVERT: T 252 LYS cc_start: 0.8778 (ptmt) cc_final: 0.8365 (mtpt) REVERT: a 8 GLN cc_start: 0.8628 (tt0) cc_final: 0.8256 (tp40) REVERT: a 34 GLU cc_start: 0.7675 (mp0) cc_final: 0.7018 (pm20) REVERT: a 74 LYS cc_start: 0.8445 (mmmt) cc_final: 0.7918 (mmmm) REVERT: a 93 SER cc_start: 0.9042 (t) cc_final: 0.8568 (p) REVERT: a 129 GLU cc_start: 0.8203 (pm20) cc_final: 0.7935 (pm20) REVERT: a 152 ARG cc_start: 0.8703 (ttm-80) cc_final: 0.8449 (ttm-80) REVERT: a 153 TYR cc_start: 0.8856 (m-80) cc_final: 0.8447 (m-80) REVERT: a 156 LYS cc_start: 0.8902 (mppt) cc_final: 0.8690 (mppt) REVERT: a 166 MET cc_start: 0.7657 (mtp) cc_final: 0.6378 (mtp) REVERT: a 167 HIS cc_start: 0.8119 (p90) cc_final: 0.7735 (p90) REVERT: a 168 GLN cc_start: 0.8240 (pm20) cc_final: 0.7749 (pm20) REVERT: a 219 ASP cc_start: 0.8332 (t0) cc_final: 0.7786 (p0) REVERT: a 236 ASN cc_start: 0.9306 (t0) cc_final: 0.8682 (t0) REVERT: a 242 ARG cc_start: 0.7347 (ttt-90) cc_final: 0.6891 (ttt-90) REVERT: a 252 LEU cc_start: 0.8201 (mm) cc_final: 0.7232 (mp) REVERT: a 260 LYS cc_start: 0.8957 (tttm) cc_final: 0.8507 (tppp) REVERT: a 262 LYS cc_start: 0.8673 (mmmt) cc_final: 0.7961 (mmmt) REVERT: a 270 GLU cc_start: 0.8531 (tp30) cc_final: 0.8314 (tp30) REVERT: a 294 THR cc_start: 0.8804 (p) cc_final: 0.8457 (p) REVERT: a 297 LEU cc_start: 0.8773 (mm) cc_final: 0.8457 (mm) REVERT: a 300 ASP cc_start: 0.8341 (t0) cc_final: 0.8104 (t0) REVERT: a 302 ASN cc_start: 0.8596 (t0) cc_final: 0.8209 (t0) REVERT: a 316 PHE cc_start: 0.8733 (m-10) cc_final: 0.7542 (m-10) REVERT: a 325 TYR cc_start: 0.6083 (m-10) cc_final: 0.5429 (m-10) REVERT: a 355 TYR cc_start: 0.8173 (m-80) cc_final: 0.7320 (m-80) REVERT: a 358 ASN cc_start: 0.7293 (p0) cc_final: 0.6471 (m-40) REVERT: a 390 ARG cc_start: 0.9075 (ttt-90) cc_final: 0.8100 (tpp-160) REVERT: a 394 ILE cc_start: 0.8838 (pt) cc_final: 0.8612 (pt) REVERT: b 10 LYS cc_start: 0.8994 (tppt) cc_final: 0.8525 (tppt) REVERT: b 21 ASN cc_start: 0.9031 (t0) cc_final: 0.8435 (t0) REVERT: b 56 LYS cc_start: 0.8365 (tppp) cc_final: 0.8096 (tppp) REVERT: b 65 MET cc_start: 0.8285 (ttp) cc_final: 0.7938 (ttp) REVERT: b 93 SER cc_start: 0.8084 (m) cc_final: 0.7446 (t) REVERT: b 100 LEU cc_start: 0.8742 (tp) cc_final: 0.8452 (tp) REVERT: b 102 GLN cc_start: 0.8822 (tt0) cc_final: 0.8473 (tt0) REVERT: b 127 LYS cc_start: 0.8240 (mttt) cc_final: 0.7963 (mttt) REVERT: b 137 LYS cc_start: 0.8675 (mttt) cc_final: 0.8331 (mttp) REVERT: b 152 ARG cc_start: 0.8150 (ttm-80) cc_final: 0.7699 (ttm110) REVERT: b 153 TYR cc_start: 0.8755 (m-80) cc_final: 0.8217 (m-80) REVERT: b 168 GLN cc_start: 0.8034 (mt0) cc_final: 0.7673 (pm20) REVERT: b 235 TYR cc_start: 0.9094 (t80) cc_final: 0.8869 (t80) REVERT: b 244 GLU cc_start: 0.8015 (tp30) cc_final: 0.7701 (tp30) REVERT: b 257 VAL cc_start: 0.8452 (t) cc_final: 0.8084 (p) REVERT: b 262 LYS cc_start: 0.8430 (mmtt) cc_final: 0.8160 (mmtt) REVERT: b 272 LEU cc_start: 0.9138 (mt) cc_final: 0.8661 (mm) REVERT: b 281 ILE cc_start: 0.8751 (tt) cc_final: 0.8308 (tt) REVERT: b 283 HIS cc_start: 0.7839 (m90) cc_final: 0.7581 (m-70) REVERT: b 308 ILE cc_start: 0.8949 (mm) cc_final: 0.8525 (tp) REVERT: b 324 GLU cc_start: 0.7740 (tt0) cc_final: 0.6706 (tt0) REVERT: b 366 ILE cc_start: 0.8886 (mm) cc_final: 0.8377 (mm) REVERT: b 369 CYS cc_start: 0.8848 (m) cc_final: 0.8416 (p) REVERT: b 376 MET cc_start: 0.8792 (mmp) cc_final: 0.8573 (mmp) REVERT: c 13 ARG cc_start: 0.8057 (tmm-80) cc_final: 0.7746 (tmm-80) REVERT: c 34 GLU cc_start: 0.8092 (tt0) cc_final: 0.7355 (tt0) REVERT: c 35 GLU cc_start: 0.8463 (mt-10) cc_final: 0.8139 (mt-10) REVERT: c 44 VAL cc_start: 0.9408 (t) cc_final: 0.9054 (m) REVERT: c 76 ILE cc_start: 0.8221 (tt) cc_final: 0.7980 (tt) REVERT: c 77 LYS cc_start: 0.8034 (tptt) cc_final: 0.7582 (tppt) REVERT: c 84 ARG cc_start: 0.8602 (mtp180) cc_final: 0.7842 (ttm-80) REVERT: c 102 GLN cc_start: 0.8707 (mt0) cc_final: 0.8386 (mt0) REVERT: c 120 HIS cc_start: 0.7767 (m-70) cc_final: 0.6909 (m-70) REVERT: c 127 LYS cc_start: 0.9172 (pttm) cc_final: 0.8723 (pttm) REVERT: c 138 TYR cc_start: 0.8501 (p90) cc_final: 0.7912 (p90) REVERT: c 152 ARG cc_start: 0.8655 (ptp-110) cc_final: 0.8228 (mtp-110) REVERT: c 166 MET cc_start: 0.6098 (mmt) cc_final: 0.5603 (mmt) REVERT: c 167 HIS cc_start: 0.6985 (p-80) cc_final: 0.6445 (p-80) REVERT: c 181 HIS cc_start: 0.7029 (p90) cc_final: 0.6708 (p90) REVERT: c 222 GLN cc_start: 0.8486 (mm-40) cc_final: 0.7852 (tm-30) REVERT: c 234 VAL cc_start: 0.8929 (t) cc_final: 0.8557 (p) REVERT: c 235 TYR cc_start: 0.8641 (t80) cc_final: 0.7819 (t80) REVERT: c 262 LYS cc_start: 0.8713 (mtpt) cc_final: 0.8452 (mmmt) REVERT: c 276 LYS cc_start: 0.8853 (mtpp) cc_final: 0.8489 (mtpp) REVERT: c 294 THR cc_start: 0.8782 (p) cc_final: 0.8178 (p) REVERT: c 304 THR cc_start: 0.8589 (m) cc_final: 0.8344 (p) REVERT: c 308 ILE cc_start: 0.9216 (mt) cc_final: 0.8941 (mm) REVERT: c 325 TYR cc_start: 0.8386 (p90) cc_final: 0.7573 (p90) REVERT: c 333 LYS cc_start: 0.8056 (ttmt) cc_final: 0.7639 (ttmt) REVERT: c 376 MET cc_start: 0.8857 (ttt) cc_final: 0.8378 (ttt) REVERT: c 399 LEU cc_start: 0.8524 (pp) cc_final: 0.8288 (pp) REVERT: d 15 TYR cc_start: 0.7775 (t80) cc_final: 0.6821 (t80) REVERT: d 16 ILE cc_start: 0.8971 (tt) cc_final: 0.7619 (tt) REVERT: d 21 ASN cc_start: 0.8685 (t0) cc_final: 0.8146 (t0) REVERT: d 31 ILE cc_start: 0.8785 (mm) cc_final: 0.8337 (tp) REVERT: d 52 MET cc_start: 0.7845 (ttp) cc_final: 0.7341 (mtm) REVERT: d 65 MET cc_start: 0.6863 (ttm) cc_final: 0.5662 (ttm) REVERT: d 68 MET cc_start: 0.7703 (mmm) cc_final: 0.7292 (mmm) REVERT: d 71 LYS cc_start: 0.9128 (mtpt) cc_final: 0.8802 (mttt) REVERT: d 78 ILE cc_start: 0.8781 (pt) cc_final: 0.8502 (pt) REVERT: d 80 ASN cc_start: 0.8005 (m-40) cc_final: 0.6677 (m-40) REVERT: d 93 SER cc_start: 0.9316 (m) cc_final: 0.9079 (t) REVERT: d 102 GLN cc_start: 0.7900 (OUTLIER) cc_final: 0.7680 (pp30) REVERT: d 127 LYS cc_start: 0.9327 (tppt) cc_final: 0.8839 (tptp) REVERT: d 129 GLU cc_start: 0.7909 (tt0) cc_final: 0.7692 (tt0) REVERT: d 152 ARG cc_start: 0.7469 (mpp80) cc_final: 0.7131 (mtm180) REVERT: d 184 LYS cc_start: 0.8881 (mmmt) cc_final: 0.8518 (mmtt) REVERT: d 256 PHE cc_start: 0.8418 (m-80) cc_final: 0.8105 (m-80) REVERT: d 260 LYS cc_start: 0.9094 (ptmt) cc_final: 0.8866 (ptmt) REVERT: d 262 LYS cc_start: 0.8668 (mmmt) cc_final: 0.8309 (mmmt) REVERT: d 270 GLU cc_start: 0.8634 (tm-30) cc_final: 0.8128 (tm-30) REVERT: d 278 ARG cc_start: 0.8756 (mmt90) cc_final: 0.8362 (mmm-85) REVERT: d 282 LEU cc_start: 0.8931 (tt) cc_final: 0.8647 (tt) REVERT: d 287 ASP cc_start: 0.8249 (t70) cc_final: 0.7904 (t0) REVERT: d 293 THR cc_start: 0.8985 (t) cc_final: 0.8564 (p) REVERT: d 306 GLN cc_start: 0.8680 (pp30) cc_final: 0.8152 (pp30) REVERT: d 307 TRP cc_start: 0.8546 (m-10) cc_final: 0.8344 (m-10) REVERT: d 309 GLU cc_start: 0.7741 (tt0) cc_final: 0.7418 (tt0) REVERT: d 324 GLU cc_start: 0.8241 (tt0) cc_final: 0.7195 (tm-30) REVERT: d 326 THR cc_start: 0.8075 (m) cc_final: 0.6937 (m) REVERT: d 333 LYS cc_start: 0.8150 (tptp) cc_final: 0.7426 (tptp) REVERT: d 351 GLU cc_start: 0.7908 (mm-30) cc_final: 0.7100 (mm-30) REVERT: d 355 TYR cc_start: 0.7510 (m-80) cc_final: 0.7134 (m-80) REVERT: d 376 MET cc_start: 0.7527 (mtm) cc_final: 0.7060 (mtm) REVERT: d 397 TYR cc_start: 0.7854 (m-80) cc_final: 0.7584 (m-80) REVERT: e 3 ASP cc_start: 0.8168 (m-30) cc_final: 0.7935 (m-30) REVERT: e 65 MET cc_start: 0.7651 (ttp) cc_final: 0.6954 (ttp) REVERT: e 93 SER cc_start: 0.8478 (m) cc_final: 0.7964 (p) REVERT: e 97 TYR cc_start: 0.7550 (m-80) cc_final: 0.6939 (m-10) REVERT: e 100 LEU cc_start: 0.8033 (pt) cc_final: 0.7762 (pt) REVERT: e 121 THR cc_start: 0.8250 (m) cc_final: 0.7891 (p) REVERT: e 135 ARG cc_start: 0.7881 (ttm110) cc_final: 0.6945 (ttm-80) REVERT: e 163 TYR cc_start: 0.7879 (m-80) cc_final: 0.7652 (m-80) REVERT: e 166 MET cc_start: 0.5237 (ppp) cc_final: 0.4868 (ppp) REVERT: e 171 LEU cc_start: 0.8482 (pp) cc_final: 0.8272 (pp) REVERT: e 175 HIS cc_start: 0.8491 (p90) cc_final: 0.7807 (p90) REVERT: e 177 LEU cc_start: 0.8980 (mt) cc_final: 0.8657 (mt) REVERT: e 212 ASP cc_start: 0.9217 (t0) cc_final: 0.8933 (t0) REVERT: e 239 ARG cc_start: 0.8006 (mpt-90) cc_final: 0.7530 (mtp85) REVERT: e 240 LEU cc_start: 0.8128 (tt) cc_final: 0.7905 (mt) REVERT: e 242 ARG cc_start: 0.8262 (ttp80) cc_final: 0.7721 (ttm170) REVERT: e 272 LEU cc_start: 0.8863 (mm) cc_final: 0.8565 (mm) REVERT: e 274 GLU cc_start: 0.6303 (mp0) cc_final: 0.6083 (mp0) REVERT: e 276 LYS cc_start: 0.8822 (tptm) cc_final: 0.8461 (tptm) REVERT: e 278 ARG cc_start: 0.8874 (mtt180) cc_final: 0.8482 (mtt180) REVERT: e 285 HIS cc_start: 0.7301 (m90) cc_final: 0.6522 (t-170) REVERT: e 291 LEU cc_start: 0.8465 (tp) cc_final: 0.7787 (tp) REVERT: e 306 GLN cc_start: 0.8228 (OUTLIER) cc_final: 0.7880 (pp30) REVERT: e 308 ILE cc_start: 0.9075 (tt) cc_final: 0.8777 (tt) REVERT: e 321 GLU cc_start: 0.8747 (pm20) cc_final: 0.8443 (pm20) REVERT: e 334 ARG cc_start: 0.8262 (mtm180) cc_final: 0.8054 (ptp-110) REVERT: e 376 MET cc_start: 0.8066 (ttp) cc_final: 0.7851 (ttp) REVERT: e 393 CYS cc_start: 0.8387 (m) cc_final: 0.7968 (t) REVERT: e 398 LYS cc_start: 0.9075 (ptmt) cc_final: 0.8592 (ptmt) REVERT: e 404 GLN cc_start: 0.7956 (pp30) cc_final: 0.7610 (pt0) outliers start: 5 outliers final: 0 residues processed: 1866 average time/residue: 0.2672 time to fit residues: 796.5291 Evaluate side-chains 1681 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1679 time to evaluate : 1.501 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 548 random chunks: chunk 174 optimal weight: 10.0000 chunk 360 optimal weight: 10.0000 chunk 262 optimal weight: 0.0770 chunk 98 optimal weight: 8.9990 chunk 205 optimal weight: 20.0000 chunk 95 optimal weight: 0.9990 chunk 124 optimal weight: 7.9990 chunk 427 optimal weight: 20.0000 chunk 105 optimal weight: 6.9990 chunk 380 optimal weight: 0.0060 chunk 24 optimal weight: 50.0000 overall best weight: 3.2160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 28 HIS A 102 GLN A 231 HIS A 343 ASN ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 253 ASN B 271 ASN ** C 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 328 ASN E 28 HIS E 79 GLN ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 231 HIS ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 176 GLN ** R 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 176 GLN ** T 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 232 ASN ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 213 HIS ** c 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 102 GLN d 168 GLN d 175 HIS ** d 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3609 r_free = 0.3609 target = 0.118043 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3225 r_free = 0.3225 target = 0.094014 restraints weight = 101969.077| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3279 r_free = 0.3279 target = 0.097465 restraints weight = 56101.273| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3316 r_free = 0.3316 target = 0.099930 restraints weight = 35836.835| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.101649 restraints weight = 25010.176| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 19)----------------| | r_work = 0.3361 r_free = 0.3361 target = 0.102818 restraints weight = 18775.945| |-----------------------------------------------------------------------------| r_work (final): 0.3307 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7676 moved from start: 0.8125 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 42516 Z= 0.164 Angle : 0.762 18.218 57821 Z= 0.388 Chirality : 0.050 0.375 6227 Planarity : 0.006 0.113 7564 Dihedral : 7.018 85.350 6331 Min Nonbonded Distance : 2.441 Molprobity Statistics. All-atom Clashscore : 14.36 Ramachandran Plot: Outliers : 0.22 % Allowed : 9.07 % Favored : 90.71 % Rotamer: Outliers : 0.09 % Allowed : 1.20 % Favored : 98.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.93 (0.11), residues: 5499 helix: -0.12 (0.24), residues: 525 sheet: -0.79 (0.14), residues: 1301 loop : -1.74 (0.10), residues: 3673 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.021 0.001 ARG b 278 TYR 0.028 0.002 TYR c 360 PHE 0.023 0.002 PHE b 53 TRP 0.033 0.002 TRP C 86 HIS 0.012 0.001 HIS e 114 Details of bonding type rmsd/Z covalent geometry : bond 0.00363 / 0.16 (42430) covalent geometry : angle 0.74191 / 0.38 (57633) SS BOND : bond 0.00610 / 0.48 ( 70) SS BOND : angle 2.07777 / 1.63 ( 140) hydrogen bonds : bond 0.03661 / 2.81 ( 1226) hydrogen bonds : angle 5.95286 / 4.40 ( 3030) link_BETA1-4 : bond 0.02856 / 1.99 ( 8) link_BETA1-4 : angle 6.73839 / 5.28 ( 24) link_NAG-ASN : bond 0.00327 / 0.26 ( 8) link_NAG-ASN : angle 2.48657 / 1.97 ( 24) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1856 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1852 time to evaluate : 1.602 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: A 10 LYS cc_start: 0.8490 (mmmt) cc_final: 0.8124 (mmmt) REVERT: A 30 GLN cc_start: 0.8453 (tp-100) cc_final: 0.8053 (mm-40) REVERT: A 31 ILE cc_start: 0.8997 (mp) cc_final: 0.8664 (mp) REVERT: A 32 GLN cc_start: 0.8195 (tp-100) cc_final: 0.7982 (tp-100) REVERT: A 39 ILE cc_start: 0.8971 (mm) cc_final: 0.8658 (mm) REVERT: A 44 LEU cc_start: 0.9365 (tp) cc_final: 0.9066 (tt) REVERT: A 52 LYS cc_start: 0.8890 (ptmm) cc_final: 0.8361 (tmtt) REVERT: A 77 GLN cc_start: 0.9191 (mm110) cc_final: 0.8694 (mm110) REVERT: A 110 ARG cc_start: 0.8796 (mtm180) cc_final: 0.8477 (ptm160) REVERT: A 112 GLU cc_start: 0.8684 (mp0) cc_final: 0.8373 (mp0) REVERT: A 130 GLN cc_start: 0.8138 (pm20) cc_final: 0.7692 (pm20) REVERT: A 132 MET cc_start: 0.8255 (tpp) cc_final: 0.6997 (tpp) REVERT: A 142 TRP cc_start: 0.5264 (p-90) cc_final: 0.5052 (p-90) REVERT: A 143 ARG cc_start: 0.8040 (mmm-85) cc_final: 0.7546 (tpp80) REVERT: A 188 TYR cc_start: 0.8979 (t80) cc_final: 0.8623 (t80) REVERT: A 192 GLU cc_start: 0.8594 (tp30) cc_final: 0.8310 (tp30) REVERT: A 197 LYS cc_start: 0.8525 (mtmm) cc_final: 0.8221 (mtmm) REVERT: A 204 LEU cc_start: 0.8014 (mp) cc_final: 0.7775 (mp) REVERT: A 217 ASN cc_start: 0.8781 (t0) cc_final: 0.8138 (t0) REVERT: A 222 LEU cc_start: 0.9158 (mp) cc_final: 0.8941 (mm) REVERT: A 230 VAL cc_start: 0.8560 (t) cc_final: 0.8264 (p) REVERT: A 247 ASP cc_start: 0.8306 (t70) cc_final: 0.7996 (t0) REVERT: A 272 CYS cc_start: 0.4362 (m) cc_final: 0.4006 (m) REVERT: A 282 ASP cc_start: 0.8448 (t0) cc_final: 0.8199 (m-30) REVERT: A 306 GLU cc_start: 0.9014 (pp20) cc_final: 0.8761 (pp20) REVERT: A 312 ASP cc_start: 0.8306 (t0) cc_final: 0.8064 (t0) REVERT: A 343 ASN cc_start: 0.9112 (m-40) cc_final: 0.8681 (m-40) REVERT: A 367 LYS cc_start: 0.8957 (ptmt) cc_final: 0.8518 (ptmt) REVERT: B 10 LYS cc_start: 0.8666 (tppt) cc_final: 0.8289 (tppt) REVERT: B 32 GLN cc_start: 0.8551 (tp40) cc_final: 0.8098 (mm110) REVERT: B 33 LEU cc_start: 0.8923 (tp) cc_final: 0.8635 (tp) REVERT: B 52 LYS cc_start: 0.8719 (tttm) cc_final: 0.8514 (tttm) REVERT: B 76 TYR cc_start: 0.9052 (t80) cc_final: 0.8810 (t80) REVERT: B 77 GLN cc_start: 0.8273 (mt0) cc_final: 0.7854 (mt0) REVERT: B 79 GLN cc_start: 0.8259 (tm-30) cc_final: 0.7696 (tm-30) REVERT: B 102 GLN cc_start: 0.8499 (tp40) cc_final: 0.8282 (tp40) REVERT: B 105 GLU cc_start: 0.8105 (pt0) cc_final: 0.7190 (pt0) REVERT: B 107 TYR cc_start: 0.8651 (p90) cc_final: 0.7295 (p90) REVERT: B 109 GLU cc_start: 0.7661 (mm-30) cc_final: 0.6918 (mm-30) REVERT: B 113 GLU cc_start: 0.9029 (pt0) cc_final: 0.8801 (pt0) REVERT: B 116 ILE cc_start: 0.9250 (pt) cc_final: 0.8989 (pt) REVERT: B 117 ASP cc_start: 0.8396 (t70) cc_final: 0.8065 (t70) REVERT: B 118 HIS cc_start: 0.8415 (p-80) cc_final: 0.7877 (p-80) REVERT: B 161 LYS cc_start: 0.8410 (tttm) cc_final: 0.8117 (tttm) REVERT: B 177 LYS cc_start: 0.8487 (ptmm) cc_final: 0.8133 (ptmm) REVERT: B 197 LYS cc_start: 0.8649 (mtmt) cc_final: 0.8349 (mtmt) REVERT: B 205 GLN cc_start: 0.8412 (mt0) cc_final: 0.8209 (mm110) REVERT: B 220 LEU cc_start: 0.9218 (tp) cc_final: 0.8908 (tp) REVERT: B 221 LYS cc_start: 0.8139 (tptm) cc_final: 0.7540 (tptm) REVERT: B 223 GLN cc_start: 0.8342 (mm-40) cc_final: 0.6961 (mp-120) REVERT: B 226 GLN cc_start: 0.8519 (tt0) cc_final: 0.8232 (mt0) REVERT: B 254 ASP cc_start: 0.8705 (m-30) cc_final: 0.8466 (m-30) REVERT: B 265 GLU cc_start: 0.8532 (mm-30) cc_final: 0.8191 (mm-30) REVERT: B 297 VAL cc_start: 0.8964 (m) cc_final: 0.8692 (p) REVERT: B 300 LEU cc_start: 0.8270 (mt) cc_final: 0.8033 (mt) REVERT: B 340 ILE cc_start: 0.8761 (mt) cc_final: 0.8494 (mt) REVERT: B 341 LYS cc_start: 0.9258 (ttpp) cc_final: 0.8935 (ttpp) REVERT: B 343 ASN cc_start: 0.7277 (p0) cc_final: 0.6656 (p0) REVERT: B 344 ASP cc_start: 0.7832 (p0) cc_final: 0.7547 (p0) REVERT: B 361 ASN cc_start: 0.8513 (m110) cc_final: 0.7901 (m110) REVERT: B 362 ILE cc_start: 0.9157 (mp) cc_final: 0.8882 (tt) REVERT: B 378 LYS cc_start: 0.8731 (pttt) cc_final: 0.8519 (pttt) REVERT: B 382 LYS cc_start: 0.8976 (tttm) cc_final: 0.8732 (tttm) REVERT: B 412 LYS cc_start: 0.8781 (ttmm) cc_final: 0.8056 (ttmm) REVERT: B 415 VAL cc_start: 0.8325 (m) cc_final: 0.8105 (p) REVERT: C 13 LYS cc_start: 0.8753 (mttm) cc_final: 0.7949 (mttt) REVERT: C 25 HIS cc_start: 0.7486 (t70) cc_final: 0.6562 (t-170) REVERT: C 27 GLN cc_start: 0.8227 (mm110) cc_final: 0.7697 (mm110) REVERT: C 29 GLN cc_start: 0.8847 (tt0) cc_final: 0.8275 (tp40) REVERT: C 48 TYR cc_start: 0.7981 (p90) cc_final: 0.7217 (p90) REVERT: C 94 ASP cc_start: 0.8712 (p0) cc_final: 0.8252 (p0) REVERT: C 110 GLU cc_start: 0.8073 (tm-30) cc_final: 0.7632 (tm-30) REVERT: C 114 ASP cc_start: 0.7719 (t70) cc_final: 0.7285 (t0) REVERT: C 147 ASN cc_start: 0.8018 (t0) cc_final: 0.7715 (t0) REVERT: C 156 ASP cc_start: 0.7946 (p0) cc_final: 0.7415 (p0) REVERT: C 202 GLN cc_start: 0.6127 (mt0) cc_final: 0.5667 (mp-120) REVERT: C 204 ARG cc_start: 0.8605 (tpp80) cc_final: 0.8327 (tpp80) REVERT: C 218 LYS cc_start: 0.8880 (tmtt) cc_final: 0.8485 (tmtt) REVERT: C 219 LEU cc_start: 0.8817 (mt) cc_final: 0.7879 (mt) REVERT: C 238 PHE cc_start: 0.9280 (t80) cc_final: 0.9060 (t80) REVERT: C 245 LYS cc_start: 0.8558 (ttpt) cc_final: 0.8319 (ttpp) REVERT: C 300 LYS cc_start: 0.8884 (mttm) cc_final: 0.8609 (mtmm) REVERT: C 319 LYS cc_start: 0.9105 (ttmt) cc_final: 0.8616 (mmmm) REVERT: C 322 LYS cc_start: 0.8522 (tptm) cc_final: 0.8181 (ttpp) REVERT: C 332 SER cc_start: 0.9221 (m) cc_final: 0.8783 (t) REVERT: C 338 LYS cc_start: 0.8870 (tptp) cc_final: 0.7976 (ttpp) REVERT: C 340 ASN cc_start: 0.8730 (p0) cc_final: 0.8508 (p0) REVERT: C 341 ASP cc_start: 0.8391 (t0) cc_final: 0.7989 (p0) REVERT: C 344 LEU cc_start: 0.8876 (pt) cc_final: 0.8149 (tp) REVERT: C 382 LYS cc_start: 0.8812 (mttp) cc_final: 0.8525 (pttm) REVERT: D 18 LEU cc_start: 0.8822 (mm) cc_final: 0.8209 (mm) REVERT: D 30 GLN cc_start: 0.8560 (mm-40) cc_final: 0.8155 (mm110) REVERT: D 31 ILE cc_start: 0.8774 (mm) cc_final: 0.8231 (mm) REVERT: D 32 GLN cc_start: 0.8884 (tp40) cc_final: 0.8452 (tp40) REVERT: D 35 ASN cc_start: 0.8304 (t0) cc_final: 0.8083 (t0) REVERT: D 70 SER cc_start: 0.9319 (m) cc_final: 0.9079 (t) REVERT: D 75 ASP cc_start: 0.8545 (m-30) cc_final: 0.8104 (m-30) REVERT: D 88 MET cc_start: 0.8593 (ttp) cc_final: 0.7991 (ttm) REVERT: D 102 GLN cc_start: 0.8526 (tp40) cc_final: 0.8208 (tp-100) REVERT: D 107 TYR cc_start: 0.8804 (p90) cc_final: 0.8515 (p90) REVERT: D 113 GLU cc_start: 0.8490 (mm-30) cc_final: 0.8138 (mm-30) REVERT: D 117 ASP cc_start: 0.8481 (t70) cc_final: 0.8125 (t0) REVERT: D 123 LYS cc_start: 0.9156 (ptpt) cc_final: 0.8776 (ptpp) REVERT: D 150 ASN cc_start: 0.8486 (m110) cc_final: 0.8047 (m110) REVERT: D 152 GLU cc_start: 0.8058 (mt-10) cc_final: 0.7750 (mt-10) REVERT: D 161 LYS cc_start: 0.8623 (mtpp) cc_final: 0.8321 (mtpp) REVERT: D 177 LYS cc_start: 0.9169 (ptmt) cc_final: 0.8492 (ptmm) REVERT: D 184 GLU cc_start: 0.7397 (pm20) cc_final: 0.6139 (pm20) REVERT: D 186 TYR cc_start: 0.8186 (m-80) cc_final: 0.7264 (m-10) REVERT: D 197 LYS cc_start: 0.9010 (mtpt) cc_final: 0.8799 (mtpt) REVERT: D 205 GLN cc_start: 0.8361 (pt0) cc_final: 0.7513 (pt0) REVERT: D 211 SER cc_start: 0.9032 (m) cc_final: 0.8629 (t) REVERT: D 213 ASP cc_start: 0.7842 (p0) cc_final: 0.7390 (p0) REVERT: D 217 ASN cc_start: 0.8138 (t0) cc_final: 0.7764 (t0) REVERT: D 219 ASN cc_start: 0.9107 (t0) cc_final: 0.8587 (t0) REVERT: D 221 LYS cc_start: 0.8347 (ttpt) cc_final: 0.8120 (ttpt) REVERT: D 223 GLN cc_start: 0.8788 (mp10) cc_final: 0.8544 (mp10) REVERT: D 226 GLN cc_start: 0.8625 (pp30) cc_final: 0.8069 (pp30) REVERT: D 235 THR cc_start: 0.8896 (t) cc_final: 0.8499 (t) REVERT: D 242 GLU cc_start: 0.8027 (mt-10) cc_final: 0.7644 (mt-10) REVERT: D 245 LYS cc_start: 0.8974 (mmtp) cc_final: 0.8586 (mtpt) REVERT: D 254 ASP cc_start: 0.9008 (m-30) cc_final: 0.8635 (m-30) REVERT: D 271 ASN cc_start: 0.9298 (m-40) cc_final: 0.9071 (m110) REVERT: D 279 ILE cc_start: 0.8850 (mp) cc_final: 0.8525 (mp) REVERT: D 322 LYS cc_start: 0.8923 (tppt) cc_final: 0.8517 (mmmm) REVERT: D 341 LYS cc_start: 0.8459 (tptm) cc_final: 0.7881 (tptm) REVERT: D 342 GLU cc_start: 0.8311 (tp30) cc_final: 0.7989 (tp30) REVERT: D 343 ASN cc_start: 0.8853 (p0) cc_final: 0.8336 (p0) REVERT: D 361 ASN cc_start: 0.8326 (p0) cc_final: 0.8040 (m-40) REVERT: D 367 LYS cc_start: 0.8763 (pttm) cc_final: 0.8170 (pttm) REVERT: D 369 GLN cc_start: 0.8428 (tp-100) cc_final: 0.8137 (tp40) REVERT: D 382 LYS cc_start: 0.9053 (mptt) cc_final: 0.8578 (mmtt) REVERT: E 16 LYS cc_start: 0.7941 (pptt) cc_final: 0.7140 (tptm) REVERT: E 24 TYR cc_start: 0.6969 (m-10) cc_final: 0.6745 (m-10) REVERT: E 45 GLU cc_start: 0.7727 (mp0) cc_final: 0.7461 (mp0) REVERT: E 54 LYS cc_start: 0.9049 (tptt) cc_final: 0.8600 (tptt) REVERT: E 67 GLN cc_start: 0.8536 (mp10) cc_final: 0.8331 (mp10) REVERT: E 97 ASP cc_start: 0.8788 (t0) cc_final: 0.8547 (m-30) REVERT: E 103 MET cc_start: 0.8362 (tmm) cc_final: 0.7784 (tmm) REVERT: E 105 GLU cc_start: 0.7842 (pt0) cc_final: 0.7102 (pt0) REVERT: E 110 ARG cc_start: 0.8117 (ptp-110) cc_final: 0.7904 (ptp-170) REVERT: E 120 LYS cc_start: 0.8641 (mttt) cc_final: 0.8288 (mtmm) REVERT: E 150 ASN cc_start: 0.8560 (m-40) cc_final: 0.8286 (t0) REVERT: E 184 GLU cc_start: 0.8000 (mm-30) cc_final: 0.6596 (mm-30) REVERT: E 186 TYR cc_start: 0.8870 (m-80) cc_final: 0.8517 (m-80) REVERT: E 188 TYR cc_start: 0.8621 (t80) cc_final: 0.7419 (t80) REVERT: E 195 THR cc_start: 0.8630 (m) cc_final: 0.8089 (p) REVERT: E 197 LYS cc_start: 0.8827 (mmmt) cc_final: 0.8257 (mmmt) REVERT: E 200 SER cc_start: 0.8939 (t) cc_final: 0.8714 (t) REVERT: E 201 PHE cc_start: 0.9117 (t80) cc_final: 0.8344 (t80) REVERT: E 215 TYR cc_start: 0.8610 (t80) cc_final: 0.8283 (t80) REVERT: E 217 ASN cc_start: 0.8227 (t0) cc_final: 0.7450 (t0) REVERT: E 221 LYS cc_start: 0.8529 (ttmt) cc_final: 0.8253 (ttmt) REVERT: E 231 HIS cc_start: 0.8461 (t-90) cc_final: 0.7933 (t-170) REVERT: E 254 ASP cc_start: 0.9058 (m-30) cc_final: 0.8719 (m-30) REVERT: E 270 GLU cc_start: 0.7815 (tm-30) cc_final: 0.7594 (tm-30) REVERT: E 271 ASN cc_start: 0.8239 (m-40) cc_final: 0.7889 (m110) REVERT: E 297 VAL cc_start: 0.9072 (t) cc_final: 0.8756 (p) REVERT: E 325 LYS cc_start: 0.9126 (tttm) cc_final: 0.8713 (ttpp) REVERT: E 331 ILE cc_start: 0.7177 (pt) cc_final: 0.6877 (pt) REVERT: E 332 HIS cc_start: 0.7570 (t-90) cc_final: 0.6055 (t-90) REVERT: E 340 ILE cc_start: 0.9063 (tp) cc_final: 0.8824 (tp) REVERT: E 361 ASN cc_start: 0.8620 (t0) cc_final: 0.8387 (t0) REVERT: E 366 PHE cc_start: 0.8739 (p90) cc_final: 0.8460 (p90) REVERT: E 368 LEU cc_start: 0.8663 (tt) cc_final: 0.8306 (tt) REVERT: E 369 GLN cc_start: 0.7598 (tm-30) cc_final: 0.6980 (tm-30) REVERT: E 370 VAL cc_start: 0.8854 (t) cc_final: 0.8543 (p) REVERT: E 382 LYS cc_start: 0.9100 (mppt) cc_final: 0.8760 (mppt) REVERT: E 391 TYR cc_start: 0.6734 (m-80) cc_final: 0.5563 (m-80) REVERT: P 106 MET cc_start: 0.6271 (ttm) cc_final: 0.5838 (ttm) REVERT: P 117 MET cc_start: 0.8445 (tpp) cc_final: 0.8187 (tpp) REVERT: P 132 ARG cc_start: 0.8151 (mtt90) cc_final: 0.7813 (ttm110) REVERT: P 160 ASP cc_start: 0.8561 (t0) cc_final: 0.8108 (t0) REVERT: P 162 GLU cc_start: 0.5450 (pp20) cc_final: 0.4839 (pp20) REVERT: P 163 TYR cc_start: 0.7716 (p90) cc_final: 0.6982 (p90) REVERT: P 189 HIS cc_start: 0.8791 (t-170) cc_final: 0.8371 (t-170) REVERT: P 228 LEU cc_start: 0.8216 (tt) cc_final: 0.7967 (tt) REVERT: Q 104 MET cc_start: 0.4917 (ptt) cc_final: 0.4414 (ptt) REVERT: Q 119 ASN cc_start: 0.8666 (m-40) cc_final: 0.8459 (m-40) REVERT: Q 123 ASN cc_start: 0.6534 (t0) cc_final: 0.6289 (t0) REVERT: Q 135 LYS cc_start: 0.8876 (tmmt) cc_final: 0.8607 (tmtt) REVERT: Q 140 GLU cc_start: 0.8162 (tm-30) cc_final: 0.7948 (tm-30) REVERT: Q 170 MET cc_start: 0.8544 (mtt) cc_final: 0.7964 (mtt) REVERT: Q 190 HIS cc_start: 0.9217 (m90) cc_final: 0.8764 (m-70) REVERT: Q 204 ARG cc_start: 0.7820 (ttm110) cc_final: 0.7561 (ttm110) REVERT: Q 209 LYS cc_start: 0.8576 (mmpt) cc_final: 0.8290 (mmpt) REVERT: Q 245 ASN cc_start: 0.9118 (t0) cc_final: 0.8437 (t0) REVERT: Q 247 LYS cc_start: 0.9269 (mttt) cc_final: 0.8850 (mttt) REVERT: R 106 MET cc_start: 0.7452 (ttm) cc_final: 0.6866 (ttm) REVERT: R 112 LYS cc_start: 0.9079 (mmpt) cc_final: 0.8574 (mmmt) REVERT: R 114 PHE cc_start: 0.8707 (m-80) cc_final: 0.8369 (m-80) REVERT: R 123 ASN cc_start: 0.8634 (m110) cc_final: 0.8316 (m110) REVERT: R 127 CYS cc_start: 0.8499 (p) cc_final: 0.8140 (p) REVERT: R 132 ARG cc_start: 0.8036 (mtp85) cc_final: 0.7271 (mtp85) REVERT: R 135 LYS cc_start: 0.8695 (tmmt) cc_final: 0.8058 (tmmt) REVERT: R 145 ASN cc_start: 0.8876 (t0) cc_final: 0.8620 (t0) REVERT: R 146 GLU cc_start: 0.7935 (pp20) cc_final: 0.7585 (pp20) REVERT: R 158 ILE cc_start: 0.9426 (tp) cc_final: 0.9211 (tp) REVERT: R 170 MET cc_start: 0.7850 (tpt) cc_final: 0.7597 (tpt) REVERT: R 222 ARG cc_start: 0.8492 (ptp-110) cc_final: 0.8227 (mtm110) REVERT: R 224 VAL cc_start: 0.9034 (m) cc_final: 0.8659 (p) REVERT: R 228 LEU cc_start: 0.8763 (mm) cc_final: 0.8157 (mt) REVERT: R 237 THR cc_start: 0.8134 (m) cc_final: 0.7501 (m) REVERT: R 246 GLN cc_start: 0.8664 (pp30) cc_final: 0.8304 (pp30) REVERT: R 252 LYS cc_start: 0.8508 (ptmt) cc_final: 0.8142 (ptpt) REVERT: S 106 MET cc_start: 0.5619 (ttm) cc_final: 0.5389 (ttm) REVERT: S 111 ASP cc_start: 0.5523 (m-30) cc_final: 0.5222 (m-30) REVERT: S 116 ILE cc_start: 0.8946 (mt) cc_final: 0.8528 (mm) REVERT: S 117 MET cc_start: 0.8025 (mmp) cc_final: 0.7514 (mmp) REVERT: S 132 ARG cc_start: 0.8522 (mmt90) cc_final: 0.8163 (mtt180) REVERT: S 134 PHE cc_start: 0.8724 (m-80) cc_final: 0.8103 (m-10) REVERT: S 151 ILE cc_start: 0.8258 (mm) cc_final: 0.7983 (mt) REVERT: S 168 GLN cc_start: 0.8216 (tp40) cc_final: 0.7490 (tp-100) REVERT: S 171 LYS cc_start: 0.8621 (mtmt) cc_final: 0.8218 (mttt) REVERT: S 176 GLN cc_start: 0.7128 (tm-30) cc_final: 0.6769 (tm-30) REVERT: S 177 TYR cc_start: 0.7602 (p90) cc_final: 0.6905 (p90) REVERT: S 186 TYR cc_start: 0.8376 (m-80) cc_final: 0.8170 (m-80) REVERT: S 216 ILE cc_start: 0.8711 (mm) cc_final: 0.8490 (mm) REVERT: S 244 TRP cc_start: 0.7895 (m-90) cc_final: 0.7260 (m-90) REVERT: S 245 ASN cc_start: 0.8527 (t0) cc_final: 0.8288 (t0) REVERT: T 106 MET cc_start: 0.6652 (ttm) cc_final: 0.6340 (ttm) REVERT: T 137 LEU cc_start: 0.8590 (tp) cc_final: 0.8155 (tp) REVERT: T 152 LYS cc_start: 0.9179 (mtmm) cc_final: 0.8821 (mtmm) REVERT: T 154 LYS cc_start: 0.8174 (mptt) cc_final: 0.7401 (mptt) REVERT: T 163 TYR cc_start: 0.8152 (p90) cc_final: 0.7943 (p90) REVERT: T 240 SER cc_start: 0.8259 (t) cc_final: 0.7930 (p) REVERT: T 252 LYS cc_start: 0.8828 (ptmt) cc_final: 0.8547 (mtpt) REVERT: a 34 GLU cc_start: 0.7670 (mp0) cc_final: 0.6982 (pm20) REVERT: a 65 MET cc_start: 0.8379 (ttt) cc_final: 0.8099 (ttt) REVERT: a 74 LYS cc_start: 0.8422 (mmmt) cc_final: 0.7885 (mmmm) REVERT: a 93 SER cc_start: 0.9067 (t) cc_final: 0.8611 (p) REVERT: a 129 GLU cc_start: 0.8306 (pm20) cc_final: 0.8060 (pm20) REVERT: a 152 ARG cc_start: 0.8695 (ttm-80) cc_final: 0.8136 (ttm-80) REVERT: a 153 TYR cc_start: 0.8946 (m-80) cc_final: 0.8405 (m-80) REVERT: a 156 LYS cc_start: 0.8988 (mppt) cc_final: 0.8747 (mppt) REVERT: a 166 MET cc_start: 0.7711 (mtp) cc_final: 0.6986 (mtp) REVERT: a 167 HIS cc_start: 0.8237 (p90) cc_final: 0.7614 (p90) REVERT: a 168 GLN cc_start: 0.8351 (pm20) cc_final: 0.7595 (pm20) REVERT: a 184 LYS cc_start: 0.8093 (mmpt) cc_final: 0.7588 (mmmm) REVERT: a 219 ASP cc_start: 0.8279 (t0) cc_final: 0.7725 (p0) REVERT: a 236 ASN cc_start: 0.9272 (t0) cc_final: 0.8616 (t0) REVERT: a 242 ARG cc_start: 0.7370 (ttt-90) cc_final: 0.6911 (ttt-90) REVERT: a 260 LYS cc_start: 0.8970 (tttm) cc_final: 0.8551 (tppp) REVERT: a 262 LYS cc_start: 0.8665 (mmmt) cc_final: 0.7935 (mmmt) REVERT: a 270 GLU cc_start: 0.8563 (tp30) cc_final: 0.8340 (tp30) REVERT: a 294 THR cc_start: 0.8757 (p) cc_final: 0.8528 (p) REVERT: a 297 LEU cc_start: 0.8759 (mm) cc_final: 0.8490 (mm) REVERT: a 300 ASP cc_start: 0.8364 (t0) cc_final: 0.8130 (t0) REVERT: a 302 ASN cc_start: 0.8671 (t0) cc_final: 0.8283 (t0) REVERT: a 316 PHE cc_start: 0.8661 (m-10) cc_final: 0.7715 (m-10) REVERT: a 325 TYR cc_start: 0.6210 (m-10) cc_final: 0.5532 (m-10) REVERT: a 355 TYR cc_start: 0.8190 (m-80) cc_final: 0.7348 (m-80) REVERT: a 358 ASN cc_start: 0.7500 (p0) cc_final: 0.6531 (m-40) REVERT: a 376 MET cc_start: 0.8620 (tmm) cc_final: 0.8379 (tmm) REVERT: a 390 ARG cc_start: 0.9109 (ttt-90) cc_final: 0.8153 (tpp-160) REVERT: a 394 ILE cc_start: 0.8923 (pt) cc_final: 0.8717 (pt) REVERT: b 10 LYS cc_start: 0.8751 (tppt) cc_final: 0.8281 (tppt) REVERT: b 21 ASN cc_start: 0.9007 (t0) cc_final: 0.8460 (t0) REVERT: b 52 MET cc_start: 0.8070 (mmm) cc_final: 0.7244 (mmm) REVERT: b 56 LYS cc_start: 0.8405 (tppp) cc_final: 0.8165 (tppp) REVERT: b 65 MET cc_start: 0.8344 (ttp) cc_final: 0.7940 (ttp) REVERT: b 93 SER cc_start: 0.8335 (m) cc_final: 0.7904 (t) REVERT: b 102 GLN cc_start: 0.8846 (tt0) cc_final: 0.8541 (tt0) REVERT: b 118 ASN cc_start: 0.9228 (m110) cc_final: 0.8972 (m110) REVERT: b 127 LYS cc_start: 0.8366 (mttt) cc_final: 0.8089 (mttt) REVERT: b 137 LYS cc_start: 0.8651 (mttt) cc_final: 0.8328 (mttp) REVERT: b 152 ARG cc_start: 0.8154 (ttm-80) cc_final: 0.7778 (ttm-80) REVERT: b 153 TYR cc_start: 0.8814 (m-80) cc_final: 0.8327 (m-80) REVERT: b 157 ARG cc_start: 0.7426 (ptp-170) cc_final: 0.6918 (ptp-110) REVERT: b 168 GLN cc_start: 0.8214 (mt0) cc_final: 0.7569 (pm20) REVERT: b 184 LYS cc_start: 0.8773 (mmmt) cc_final: 0.8559 (mmmt) REVERT: b 222 GLN cc_start: 0.7456 (mt0) cc_final: 0.7208 (mt0) REVERT: b 236 ASN cc_start: 0.9178 (t0) cc_final: 0.8897 (t0) REVERT: b 257 VAL cc_start: 0.8483 (t) cc_final: 0.8169 (p) REVERT: b 262 LYS cc_start: 0.8513 (mmtt) cc_final: 0.8262 (mmtt) REVERT: b 272 LEU cc_start: 0.8998 (mt) cc_final: 0.8738 (mm) REVERT: b 281 ILE cc_start: 0.8410 (tt) cc_final: 0.8099 (tt) REVERT: b 283 HIS cc_start: 0.7863 (m90) cc_final: 0.7490 (m-70) REVERT: b 308 ILE cc_start: 0.8910 (mm) cc_final: 0.8572 (tp) REVERT: b 324 GLU cc_start: 0.7806 (tt0) cc_final: 0.6428 (tt0) REVERT: b 366 ILE cc_start: 0.8741 (mm) cc_final: 0.8320 (mm) REVERT: b 369 CYS cc_start: 0.8977 (m) cc_final: 0.8528 (p) REVERT: c 18 ASP cc_start: 0.6460 (p0) cc_final: 0.6038 (p0) REVERT: c 53 PHE cc_start: 0.8767 (m-10) cc_final: 0.8439 (m-80) REVERT: c 77 LYS cc_start: 0.8104 (tptt) cc_final: 0.7637 (tppt) REVERT: c 84 ARG cc_start: 0.8639 (mtp180) cc_final: 0.7830 (ttm-80) REVERT: c 102 GLN cc_start: 0.8724 (mt0) cc_final: 0.8387 (mt0) REVERT: c 120 HIS cc_start: 0.7789 (m-70) cc_final: 0.7014 (m-70) REVERT: c 127 LYS cc_start: 0.9203 (pttm) cc_final: 0.8762 (pttm) REVERT: c 136 GLU cc_start: 0.7841 (mp0) cc_final: 0.7501 (mp0) REVERT: c 138 TYR cc_start: 0.8646 (p90) cc_final: 0.8440 (p90) REVERT: c 152 ARG cc_start: 0.8668 (ptp-110) cc_final: 0.8247 (mtp-110) REVERT: c 166 MET cc_start: 0.6102 (mmt) cc_final: 0.5681 (mmt) REVERT: c 167 HIS cc_start: 0.6887 (p-80) cc_final: 0.6347 (p-80) REVERT: c 168 GLN cc_start: 0.7161 (pm20) cc_final: 0.6407 (pm20) REVERT: c 234 VAL cc_start: 0.8877 (t) cc_final: 0.8540 (p) REVERT: c 235 TYR cc_start: 0.8625 (t80) cc_final: 0.7840 (t80) REVERT: c 262 LYS cc_start: 0.8712 (mtpt) cc_final: 0.8390 (mmmt) REVERT: c 276 LYS cc_start: 0.8841 (mtpp) cc_final: 0.8477 (mtpp) REVERT: c 294 THR cc_start: 0.8834 (p) cc_final: 0.8246 (p) REVERT: c 304 THR cc_start: 0.8647 (m) cc_final: 0.8374 (p) REVERT: c 308 ILE cc_start: 0.9206 (mt) cc_final: 0.8923 (mm) REVERT: c 325 TYR cc_start: 0.8374 (p90) cc_final: 0.7599 (p90) REVERT: c 333 LYS cc_start: 0.8081 (ttmt) cc_final: 0.7555 (ttmt) REVERT: c 376 MET cc_start: 0.8809 (ttt) cc_final: 0.8367 (ttt) REVERT: d 15 TYR cc_start: 0.7765 (t80) cc_final: 0.6821 (t80) REVERT: d 16 ILE cc_start: 0.9021 (tt) cc_final: 0.7693 (tt) REVERT: d 21 ASN cc_start: 0.8755 (t0) cc_final: 0.8252 (t0) REVERT: d 31 ILE cc_start: 0.8739 (mm) cc_final: 0.8332 (tp) REVERT: d 48 GLN cc_start: 0.8668 (tt0) cc_final: 0.7741 (tt0) REVERT: d 52 MET cc_start: 0.7860 (ttp) cc_final: 0.7329 (mtm) REVERT: d 65 MET cc_start: 0.6889 (ttm) cc_final: 0.5746 (ttm) REVERT: d 71 LYS cc_start: 0.9132 (mtpt) cc_final: 0.8809 (mttt) REVERT: d 79 ASP cc_start: 0.8283 (p0) cc_final: 0.8068 (p0) REVERT: d 80 ASN cc_start: 0.8141 (m-40) cc_final: 0.6769 (m-40) REVERT: d 93 SER cc_start: 0.9327 (m) cc_final: 0.9037 (t) REVERT: d 102 GLN cc_start: 0.7962 (OUTLIER) cc_final: 0.7741 (pp30) REVERT: d 114 HIS cc_start: 0.5945 (t70) cc_final: 0.5325 (t70) REVERT: d 127 LYS cc_start: 0.9321 (tppt) cc_final: 0.8857 (tptp) REVERT: d 129 GLU cc_start: 0.7951 (tt0) cc_final: 0.7681 (tt0) REVERT: d 152 ARG cc_start: 0.7428 (mpp80) cc_final: 0.6848 (mpp80) REVERT: d 165 GLU cc_start: 0.6700 (tm-30) cc_final: 0.6417 (tm-30) REVERT: d 184 LYS cc_start: 0.8902 (mmmt) cc_final: 0.8579 (mmtt) REVERT: d 197 TYR cc_start: 0.6566 (t80) cc_final: 0.6293 (t80) REVERT: d 256 PHE cc_start: 0.8346 (m-80) cc_final: 0.8074 (m-80) REVERT: d 260 LYS cc_start: 0.9096 (ptmt) cc_final: 0.8887 (ptmt) REVERT: d 262 LYS cc_start: 0.8695 (mmmt) cc_final: 0.8433 (mmmt) REVERT: d 270 GLU cc_start: 0.8611 (tm-30) cc_final: 0.8086 (tm-30) REVERT: d 282 LEU cc_start: 0.8979 (tt) cc_final: 0.8763 (tt) REVERT: d 287 ASP cc_start: 0.8486 (t70) cc_final: 0.8200 (t0) REVERT: d 293 THR cc_start: 0.8996 (t) cc_final: 0.8576 (p) REVERT: d 306 GLN cc_start: 0.8653 (pp30) cc_final: 0.8118 (pp30) REVERT: d 309 GLU cc_start: 0.7787 (tt0) cc_final: 0.7471 (tt0) REVERT: d 319 THR cc_start: 0.8516 (t) cc_final: 0.7835 (t) REVERT: d 324 GLU cc_start: 0.8290 (tt0) cc_final: 0.7155 (tm-30) REVERT: d 333 LYS cc_start: 0.8141 (tptp) cc_final: 0.7339 (tptp) REVERT: d 351 GLU cc_start: 0.7899 (mm-30) cc_final: 0.7161 (mm-30) REVERT: d 355 TYR cc_start: 0.7553 (m-80) cc_final: 0.7183 (m-80) REVERT: d 376 MET cc_start: 0.7639 (mtm) cc_final: 0.7178 (mtm) REVERT: d 397 TYR cc_start: 0.7908 (m-80) cc_final: 0.7627 (m-80) REVERT: e 65 MET cc_start: 0.7712 (ttp) cc_final: 0.7141 (ttp) REVERT: e 93 SER cc_start: 0.8452 (m) cc_final: 0.8017 (p) REVERT: e 97 TYR cc_start: 0.7372 (m-80) cc_final: 0.6788 (m-10) REVERT: e 100 LEU cc_start: 0.8096 (pt) cc_final: 0.7841 (pt) REVERT: e 121 THR cc_start: 0.8322 (m) cc_final: 0.7949 (p) REVERT: e 135 ARG cc_start: 0.7806 (ttm110) cc_final: 0.7206 (ttm170) REVERT: e 163 TYR cc_start: 0.7970 (m-80) cc_final: 0.7755 (m-80) REVERT: e 166 MET cc_start: 0.5442 (ppp) cc_final: 0.5210 (ppp) REVERT: e 171 LEU cc_start: 0.8616 (pp) cc_final: 0.8318 (pp) REVERT: e 175 HIS cc_start: 0.8473 (p90) cc_final: 0.7938 (p90) REVERT: e 177 LEU cc_start: 0.8998 (mt) cc_final: 0.8670 (mt) REVERT: e 212 ASP cc_start: 0.9242 (t0) cc_final: 0.8890 (t0) REVERT: e 223 CYS cc_start: 0.5211 (m) cc_final: 0.4183 (m) REVERT: e 239 ARG cc_start: 0.8013 (mpt-90) cc_final: 0.7745 (mtt90) REVERT: e 248 PHE cc_start: 0.8611 (t80) cc_final: 0.8183 (t80) REVERT: e 256 PHE cc_start: 0.8525 (m-80) cc_final: 0.7827 (m-80) REVERT: e 272 LEU cc_start: 0.8861 (mm) cc_final: 0.8558 (mm) REVERT: e 274 GLU cc_start: 0.6456 (mp0) cc_final: 0.6253 (mp0) REVERT: e 276 LYS cc_start: 0.8835 (tptm) cc_final: 0.8468 (tptm) REVERT: e 278 ARG cc_start: 0.8928 (mtt180) cc_final: 0.8385 (mtt180) REVERT: e 285 HIS cc_start: 0.7381 (m90) cc_final: 0.6511 (t-170) REVERT: e 291 LEU cc_start: 0.8937 (tp) cc_final: 0.8193 (tp) REVERT: e 307 TRP cc_start: 0.8010 (m100) cc_final: 0.7053 (m100) REVERT: e 308 ILE cc_start: 0.9088 (tt) cc_final: 0.8711 (tt) REVERT: e 310 ARG cc_start: 0.8141 (ptp-110) cc_final: 0.7890 (ptp-110) REVERT: e 334 ARG cc_start: 0.8252 (mtm180) cc_final: 0.8036 (ptp-110) REVERT: e 376 MET cc_start: 0.8068 (ttp) cc_final: 0.7850 (ttp) REVERT: e 393 CYS cc_start: 0.8401 (m) cc_final: 0.7968 (t) REVERT: e 398 LYS cc_start: 0.9070 (ptmt) cc_final: 0.8568 (ptmt) outliers start: 4 outliers final: 0 residues processed: 1854 average time/residue: 0.2603 time to fit residues: 768.0051 Evaluate side-chains 1660 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1659 time to evaluate : 1.576 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 548 random chunks: chunk 227 optimal weight: 2.9990 chunk 200 optimal weight: 7.9990 chunk 530 optimal weight: 0.0010 chunk 397 optimal weight: 2.9990 chunk 169 optimal weight: 1.9990 chunk 67 optimal weight: 5.9990 chunk 177 optimal weight: 10.0000 chunk 179 optimal weight: 5.9990 chunk 18 optimal weight: 50.0000 chunk 478 optimal weight: 2.9990 chunk 296 optimal weight: 20.0000 overall best weight: 2.1994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 28 HIS ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 187 ASN A 231 HIS ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 271 ASN ** C 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 328 ASN E 79 GLN E 102 GLN E 125 HIS E 130 GLN E 223 GLN ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 176 GLN ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 176 GLN ** T 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 232 ASN ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 114 HIS c 213 HIS ** c 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 338 GLN ** d 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 102 GLN ** d 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 329 ASN ** e 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 213 HIS ** e 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3625 r_free = 0.3625 target = 0.119152 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3242 r_free = 0.3242 target = 0.095010 restraints weight = 101837.297| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.098498 restraints weight = 55835.053| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3332 r_free = 0.3332 target = 0.100927 restraints weight = 35630.410| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.102643 restraints weight = 24879.692| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 21)----------------| | r_work = 0.3376 r_free = 0.3376 target = 0.103826 restraints weight = 18708.362| |-----------------------------------------------------------------------------| r_work (final): 0.3325 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7666 moved from start: 0.8334 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 42516 Z= 0.145 Angle : 0.760 18.462 57821 Z= 0.386 Chirality : 0.050 0.360 6227 Planarity : 0.006 0.114 7564 Dihedral : 6.915 83.300 6331 Min Nonbonded Distance : 2.384 Molprobity Statistics. All-atom Clashscore : 14.09 Ramachandran Plot: Outliers : 0.18 % Allowed : 9.04 % Favored : 90.78 % Rotamer: Outliers : 0.09 % Allowed : 0.78 % Favored : 99.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.00 % Twisted Proline : 0.27 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.89 (0.11), residues: 5499 helix: -0.11 (0.24), residues: 530 sheet: -0.70 (0.14), residues: 1319 loop : -1.74 (0.10), residues: 3650 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG S 222 TYR 0.025 0.002 TYR c 360 PHE 0.023 0.001 PHE b 53 TRP 0.027 0.002 TRP d 307 HIS 0.012 0.001 HIS D 387 Details of bonding type rmsd/Z covalent geometry : bond 0.00326 / 0.14 (42430) covalent geometry : angle 0.74059 / 0.38 (57633) SS BOND : bond 0.00394 / 0.31 ( 70) SS BOND : angle 2.00882 / 1.56 ( 140) hydrogen bonds : bond 0.03491 / 2.68 ( 1226) hydrogen bonds : angle 5.83085 / 4.30 ( 3030) link_BETA1-4 : bond 0.03106 / 2.22 ( 8) link_BETA1-4 : angle 6.77165 / 5.29 ( 24) link_NAG-ASN : bond 0.00313 / 0.23 ( 8) link_NAG-ASN : angle 2.32305 / 1.89 ( 24) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1855 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1851 time to evaluate : 1.528 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: A 10 LYS cc_start: 0.8475 (mmmt) cc_final: 0.8077 (mmmt) REVERT: A 30 GLN cc_start: 0.8391 (tp-100) cc_final: 0.7894 (mm-40) REVERT: A 31 ILE cc_start: 0.8924 (mp) cc_final: 0.8652 (mp) REVERT: A 32 GLN cc_start: 0.8209 (tp-100) cc_final: 0.7975 (tp40) REVERT: A 39 ILE cc_start: 0.9023 (mm) cc_final: 0.8721 (mm) REVERT: A 52 LYS cc_start: 0.8878 (ptmm) cc_final: 0.7974 (ptpp) REVERT: A 77 GLN cc_start: 0.9186 (mm110) cc_final: 0.8708 (mm110) REVERT: A 109 GLU cc_start: 0.8305 (tt0) cc_final: 0.7860 (tt0) REVERT: A 110 ARG cc_start: 0.8774 (mtm180) cc_final: 0.8390 (ptp-170) REVERT: A 112 GLU cc_start: 0.8639 (mp0) cc_final: 0.8362 (mp0) REVERT: A 125 HIS cc_start: 0.7433 (m-70) cc_final: 0.7153 (m170) REVERT: A 130 GLN cc_start: 0.8122 (pm20) cc_final: 0.7682 (pm20) REVERT: A 132 MET cc_start: 0.8296 (tpp) cc_final: 0.7006 (tpp) REVERT: A 142 TRP cc_start: 0.5145 (p-90) cc_final: 0.4862 (p-90) REVERT: A 143 ARG cc_start: 0.8092 (mmm-85) cc_final: 0.7484 (tpp80) REVERT: A 175 ASP cc_start: 0.8758 (m-30) cc_final: 0.8520 (m-30) REVERT: A 176 ASN cc_start: 0.9132 (p0) cc_final: 0.8836 (p0) REVERT: A 192 GLU cc_start: 0.8581 (tp30) cc_final: 0.7830 (tp30) REVERT: A 197 LYS cc_start: 0.8523 (mtmm) cc_final: 0.8232 (mtmm) REVERT: A 204 LEU cc_start: 0.8063 (mp) cc_final: 0.7846 (mp) REVERT: A 217 ASN cc_start: 0.8748 (t0) cc_final: 0.8095 (t0) REVERT: A 223 GLN cc_start: 0.8246 (mp10) cc_final: 0.7830 (mp10) REVERT: A 230 VAL cc_start: 0.8519 (t) cc_final: 0.8252 (p) REVERT: A 235 THR cc_start: 0.8465 (t) cc_final: 0.7973 (p) REVERT: A 242 GLU cc_start: 0.8000 (pp20) cc_final: 0.7790 (pp20) REVERT: A 247 ASP cc_start: 0.8210 (t70) cc_final: 0.7969 (t0) REVERT: A 252 LEU cc_start: 0.8654 (mt) cc_final: 0.8303 (mm) REVERT: A 272 CYS cc_start: 0.4285 (m) cc_final: 0.3811 (m) REVERT: A 282 ASP cc_start: 0.8479 (t0) cc_final: 0.8224 (m-30) REVERT: A 306 GLU cc_start: 0.9014 (pp20) cc_final: 0.8755 (pp20) REVERT: A 312 ASP cc_start: 0.8282 (t0) cc_final: 0.8023 (t0) REVERT: A 341 LYS cc_start: 0.9167 (tptm) cc_final: 0.8788 (tptm) REVERT: A 343 ASN cc_start: 0.9056 (m-40) cc_final: 0.8647 (m-40) REVERT: A 367 LYS cc_start: 0.8934 (ptmt) cc_final: 0.8518 (ptmt) REVERT: B 10 LYS cc_start: 0.8638 (tppt) cc_final: 0.8223 (tppt) REVERT: B 16 LYS cc_start: 0.7729 (tptp) cc_final: 0.7382 (tppt) REVERT: B 32 GLN cc_start: 0.8477 (tp40) cc_final: 0.8020 (mm110) REVERT: B 33 LEU cc_start: 0.8944 (tp) cc_final: 0.8650 (tp) REVERT: B 52 LYS cc_start: 0.8765 (tttm) cc_final: 0.8552 (tttm) REVERT: B 76 TYR cc_start: 0.8858 (t80) cc_final: 0.8455 (t80) REVERT: B 77 GLN cc_start: 0.8327 (mt0) cc_final: 0.8006 (mt0) REVERT: B 79 GLN cc_start: 0.8268 (tm-30) cc_final: 0.7712 (tm-30) REVERT: B 102 GLN cc_start: 0.8537 (tp40) cc_final: 0.8306 (tp40) REVERT: B 105 GLU cc_start: 0.8098 (pt0) cc_final: 0.7202 (pt0) REVERT: B 107 TYR cc_start: 0.8701 (p90) cc_final: 0.7296 (p90) REVERT: B 109 GLU cc_start: 0.7572 (mm-30) cc_final: 0.6892 (mm-30) REVERT: B 116 ILE cc_start: 0.9243 (pt) cc_final: 0.9029 (pt) REVERT: B 117 ASP cc_start: 0.8415 (t70) cc_final: 0.8032 (t70) REVERT: B 118 HIS cc_start: 0.8513 (p-80) cc_final: 0.8017 (p-80) REVERT: B 150 ASN cc_start: 0.8153 (t0) cc_final: 0.7795 (t0) REVERT: B 161 LYS cc_start: 0.8434 (tttm) cc_final: 0.8127 (tttm) REVERT: B 177 LYS cc_start: 0.8545 (ptmm) cc_final: 0.8151 (ptmm) REVERT: B 184 GLU cc_start: 0.7760 (mp0) cc_final: 0.7400 (mp0) REVERT: B 197 LYS cc_start: 0.8668 (mtmt) cc_final: 0.8351 (mtmt) REVERT: B 205 GLN cc_start: 0.8359 (mt0) cc_final: 0.8113 (mm110) REVERT: B 220 LEU cc_start: 0.9227 (tp) cc_final: 0.9009 (tp) REVERT: B 221 LYS cc_start: 0.8081 (tptm) cc_final: 0.7454 (tptm) REVERT: B 223 GLN cc_start: 0.8353 (mm-40) cc_final: 0.7011 (mp-120) REVERT: B 226 GLN cc_start: 0.8496 (tt0) cc_final: 0.8218 (mt0) REVERT: B 265 GLU cc_start: 0.8403 (mm-30) cc_final: 0.8044 (mm-30) REVERT: B 297 VAL cc_start: 0.8984 (m) cc_final: 0.8687 (p) REVERT: B 300 LEU cc_start: 0.8278 (mt) cc_final: 0.7978 (mt) REVERT: B 301 GLU cc_start: 0.7905 (pp20) cc_final: 0.7375 (pp20) REVERT: B 340 ILE cc_start: 0.8760 (mt) cc_final: 0.8457 (mt) REVERT: B 341 LYS cc_start: 0.9225 (ttpp) cc_final: 0.8866 (ttpp) REVERT: B 362 ILE cc_start: 0.9098 (mp) cc_final: 0.8834 (tt) REVERT: B 378 LYS cc_start: 0.8731 (pttt) cc_final: 0.8515 (pttt) REVERT: B 382 LYS cc_start: 0.8940 (tttm) cc_final: 0.8710 (tttm) REVERT: B 412 LYS cc_start: 0.8782 (ttmm) cc_final: 0.8041 (ttmm) REVERT: B 415 VAL cc_start: 0.8316 (m) cc_final: 0.8090 (p) REVERT: C 13 LYS cc_start: 0.8782 (mttm) cc_final: 0.7875 (mttt) REVERT: C 25 HIS cc_start: 0.7635 (t70) cc_final: 0.6528 (t-170) REVERT: C 27 GLN cc_start: 0.8214 (mm110) cc_final: 0.7354 (mm110) REVERT: C 29 GLN cc_start: 0.8665 (tt0) cc_final: 0.8229 (tp40) REVERT: C 48 TYR cc_start: 0.7955 (p90) cc_final: 0.7272 (p90) REVERT: C 68 LYS cc_start: 0.8294 (tppt) cc_final: 0.8014 (tptp) REVERT: C 94 ASP cc_start: 0.8742 (p0) cc_final: 0.8434 (p0) REVERT: C 110 GLU cc_start: 0.7966 (tm-30) cc_final: 0.7453 (tm-30) REVERT: C 114 ASP cc_start: 0.7673 (t70) cc_final: 0.7144 (t0) REVERT: C 139 TRP cc_start: 0.6129 (t60) cc_final: 0.5790 (t60) REVERT: C 147 ASN cc_start: 0.7960 (t0) cc_final: 0.7657 (t0) REVERT: C 156 ASP cc_start: 0.7898 (p0) cc_final: 0.7529 (p0) REVERT: C 197 SER cc_start: 0.8058 (p) cc_final: 0.7837 (p) REVERT: C 204 ARG cc_start: 0.8629 (tpp80) cc_final: 0.8333 (mmt180) REVERT: C 218 LYS cc_start: 0.8878 (tmtt) cc_final: 0.8493 (tmtt) REVERT: C 219 LEU cc_start: 0.8769 (mt) cc_final: 0.7734 (mt) REVERT: C 229 THR cc_start: 0.9118 (p) cc_final: 0.8819 (t) REVERT: C 240 ARG cc_start: 0.8869 (mtt180) cc_final: 0.8552 (mmm-85) REVERT: C 265 ARG cc_start: 0.8291 (mtm180) cc_final: 0.7977 (mtm-85) REVERT: C 287 ARG cc_start: 0.8241 (mtp85) cc_final: 0.7875 (mtp85) REVERT: C 300 LYS cc_start: 0.8902 (mttm) cc_final: 0.8631 (mtmm) REVERT: C 319 LYS cc_start: 0.9099 (ttmt) cc_final: 0.8600 (mmmm) REVERT: C 322 LYS cc_start: 0.8537 (tptm) cc_final: 0.8216 (ttpp) REVERT: C 332 SER cc_start: 0.9217 (m) cc_final: 0.8797 (t) REVERT: C 338 LYS cc_start: 0.8845 (tptp) cc_final: 0.7925 (ttpp) REVERT: C 344 LEU cc_start: 0.8877 (pt) cc_final: 0.8156 (tp) REVERT: C 366 GLN cc_start: 0.7922 (pp30) cc_final: 0.7715 (tm-30) REVERT: C 382 LYS cc_start: 0.8795 (mttp) cc_final: 0.8534 (pttm) REVERT: D 11 VAL cc_start: 0.8769 (p) cc_final: 0.8418 (t) REVERT: D 16 LYS cc_start: 0.8705 (mtmm) cc_final: 0.8110 (mtmm) REVERT: D 30 GLN cc_start: 0.8778 (mm-40) cc_final: 0.8378 (mm110) REVERT: D 31 ILE cc_start: 0.8770 (mm) cc_final: 0.8426 (mm) REVERT: D 32 GLN cc_start: 0.8839 (tp40) cc_final: 0.8621 (tp40) REVERT: D 70 SER cc_start: 0.9320 (m) cc_final: 0.9075 (t) REVERT: D 75 ASP cc_start: 0.8541 (m-30) cc_final: 0.8100 (m-30) REVERT: D 88 MET cc_start: 0.8464 (ttp) cc_final: 0.7872 (ttm) REVERT: D 102 GLN cc_start: 0.8516 (tp40) cc_final: 0.8180 (tp-100) REVERT: D 107 TYR cc_start: 0.8804 (p90) cc_final: 0.8517 (p90) REVERT: D 109 GLU cc_start: 0.8258 (pp20) cc_final: 0.8047 (pp20) REVERT: D 113 GLU cc_start: 0.8436 (mm-30) cc_final: 0.8103 (mm-30) REVERT: D 117 ASP cc_start: 0.8449 (t70) cc_final: 0.8132 (t0) REVERT: D 123 LYS cc_start: 0.9107 (ptpt) cc_final: 0.8820 (ptpp) REVERT: D 152 GLU cc_start: 0.8020 (mt-10) cc_final: 0.7459 (mt-10) REVERT: D 161 LYS cc_start: 0.8623 (mtpp) cc_final: 0.8263 (mtpp) REVERT: D 197 LYS cc_start: 0.8938 (mtpt) cc_final: 0.8690 (mtpt) REVERT: D 204 LEU cc_start: 0.8683 (tp) cc_final: 0.8234 (tt) REVERT: D 205 GLN cc_start: 0.8376 (pt0) cc_final: 0.7747 (pt0) REVERT: D 211 SER cc_start: 0.9030 (m) cc_final: 0.8690 (t) REVERT: D 213 ASP cc_start: 0.7796 (p0) cc_final: 0.7303 (p0) REVERT: D 219 ASN cc_start: 0.9094 (t0) cc_final: 0.8579 (t0) REVERT: D 226 GLN cc_start: 0.8610 (pp30) cc_final: 0.8060 (pp30) REVERT: D 235 THR cc_start: 0.8905 (t) cc_final: 0.8488 (t) REVERT: D 242 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7617 (mt-10) REVERT: D 245 LYS cc_start: 0.8944 (mmtp) cc_final: 0.8557 (mtpt) REVERT: D 254 ASP cc_start: 0.8894 (m-30) cc_final: 0.8533 (m-30) REVERT: D 279 ILE cc_start: 0.8867 (mp) cc_final: 0.8661 (mp) REVERT: D 301 GLU cc_start: 0.7719 (pp20) cc_final: 0.7355 (tm-30) REVERT: D 322 LYS cc_start: 0.8855 (tppt) cc_final: 0.8601 (mmmm) REVERT: D 341 LYS cc_start: 0.8500 (tptm) cc_final: 0.7906 (tptm) REVERT: D 342 GLU cc_start: 0.8259 (tp30) cc_final: 0.7876 (tp30) REVERT: D 343 ASN cc_start: 0.8508 (p0) cc_final: 0.8249 (p0) REVERT: D 361 ASN cc_start: 0.8286 (p0) cc_final: 0.8034 (m-40) REVERT: D 367 LYS cc_start: 0.8764 (pttm) cc_final: 0.8152 (pttm) REVERT: D 382 LYS cc_start: 0.9081 (mptt) cc_final: 0.8689 (mmtt) REVERT: E 16 LYS cc_start: 0.7986 (pptt) cc_final: 0.7220 (tptm) REVERT: E 28 HIS cc_start: 0.7063 (p90) cc_final: 0.6656 (p90) REVERT: E 37 ARG cc_start: 0.7640 (mpp-170) cc_final: 0.7271 (mtm-85) REVERT: E 45 GLU cc_start: 0.7750 (mp0) cc_final: 0.7465 (mp0) REVERT: E 54 LYS cc_start: 0.9064 (tptt) cc_final: 0.8666 (tptt) REVERT: E 67 GLN cc_start: 0.8568 (mp10) cc_final: 0.8312 (mp10) REVERT: E 103 MET cc_start: 0.8283 (tmm) cc_final: 0.7987 (tmm) REVERT: E 105 GLU cc_start: 0.7695 (pt0) cc_final: 0.7156 (pt0) REVERT: E 110 ARG cc_start: 0.8112 (ptp-110) cc_final: 0.7901 (ptp-170) REVERT: E 120 LYS cc_start: 0.8638 (mttt) cc_final: 0.8251 (mtmm) REVERT: E 156 LYS cc_start: 0.8356 (ttpp) cc_final: 0.7915 (ttpp) REVERT: E 184 GLU cc_start: 0.8062 (mm-30) cc_final: 0.6703 (mm-30) REVERT: E 186 TYR cc_start: 0.8850 (m-80) cc_final: 0.8453 (m-80) REVERT: E 188 TYR cc_start: 0.8610 (t80) cc_final: 0.7387 (t80) REVERT: E 195 THR cc_start: 0.8587 (m) cc_final: 0.8019 (p) REVERT: E 197 LYS cc_start: 0.8832 (mmmt) cc_final: 0.8181 (mmmt) REVERT: E 200 SER cc_start: 0.8987 (t) cc_final: 0.8778 (t) REVERT: E 201 PHE cc_start: 0.9179 (t80) cc_final: 0.8263 (t80) REVERT: E 215 TYR cc_start: 0.8566 (t80) cc_final: 0.8236 (t80) REVERT: E 221 LYS cc_start: 0.8601 (ttmt) cc_final: 0.8326 (ttmt) REVERT: E 231 HIS cc_start: 0.8460 (t-90) cc_final: 0.8077 (t-170) REVERT: E 254 ASP cc_start: 0.9025 (m-30) cc_final: 0.8711 (m-30) REVERT: E 297 VAL cc_start: 0.8948 (t) cc_final: 0.8631 (p) REVERT: E 306 GLU cc_start: 0.8628 (pm20) cc_final: 0.7934 (tm-30) REVERT: E 325 LYS cc_start: 0.9142 (tttm) cc_final: 0.8723 (ttpp) REVERT: E 332 HIS cc_start: 0.7713 (t-90) cc_final: 0.6733 (t-90) REVERT: E 356 HIS cc_start: 0.8911 (m90) cc_final: 0.8657 (m-70) REVERT: E 361 ASN cc_start: 0.8600 (t0) cc_final: 0.8399 (t0) REVERT: E 362 ILE cc_start: 0.8425 (mt) cc_final: 0.8188 (mt) REVERT: E 366 PHE cc_start: 0.8726 (p90) cc_final: 0.8497 (p90) REVERT: E 368 LEU cc_start: 0.8655 (tt) cc_final: 0.8136 (tp) REVERT: E 369 GLN cc_start: 0.7567 (tm-30) cc_final: 0.7314 (tp-100) REVERT: E 370 VAL cc_start: 0.8804 (t) cc_final: 0.8153 (p) REVERT: E 382 LYS cc_start: 0.9119 (mppt) cc_final: 0.8637 (mppt) REVERT: E 391 TYR cc_start: 0.6808 (m-80) cc_final: 0.5799 (m-80) REVERT: P 106 MET cc_start: 0.6239 (ttm) cc_final: 0.5823 (ttm) REVERT: P 116 ILE cc_start: 0.8265 (mt) cc_final: 0.8060 (mt) REVERT: P 117 MET cc_start: 0.8391 (tpp) cc_final: 0.8108 (tpp) REVERT: P 132 ARG cc_start: 0.8162 (mtt90) cc_final: 0.7904 (ttm110) REVERT: P 160 ASP cc_start: 0.8525 (t0) cc_final: 0.8150 (t0) REVERT: P 189 HIS cc_start: 0.8750 (t-170) cc_final: 0.8345 (t-170) REVERT: Q 104 MET cc_start: 0.4910 (ptt) cc_final: 0.4413 (ptt) REVERT: Q 135 LYS cc_start: 0.8968 (tmmt) cc_final: 0.8643 (tmtt) REVERT: Q 140 GLU cc_start: 0.8151 (tm-30) cc_final: 0.7898 (tm-30) REVERT: Q 145 ASN cc_start: 0.8287 (t0) cc_final: 0.8059 (t0) REVERT: Q 163 TYR cc_start: 0.7349 (p90) cc_final: 0.7043 (p90) REVERT: Q 178 THR cc_start: 0.8835 (t) cc_final: 0.8634 (t) REVERT: Q 190 HIS cc_start: 0.9178 (m90) cc_final: 0.8748 (m-70) REVERT: Q 209 LYS cc_start: 0.8604 (mmpt) cc_final: 0.8336 (mmpt) REVERT: Q 245 ASN cc_start: 0.9145 (t0) cc_final: 0.8930 (t0) REVERT: Q 247 LYS cc_start: 0.9221 (mttt) cc_final: 0.8893 (mttt) REVERT: R 106 MET cc_start: 0.7426 (ttm) cc_final: 0.7180 (ttm) REVERT: R 112 LYS cc_start: 0.9088 (mmpt) cc_final: 0.8579 (mmmt) REVERT: R 114 PHE cc_start: 0.8838 (m-80) cc_final: 0.8461 (m-80) REVERT: R 127 CYS cc_start: 0.8595 (p) cc_final: 0.8249 (p) REVERT: R 132 ARG cc_start: 0.8078 (mtp85) cc_final: 0.7267 (mtp85) REVERT: R 135 LYS cc_start: 0.8662 (tmmt) cc_final: 0.8137 (tmmt) REVERT: R 140 GLU cc_start: 0.8193 (pm20) cc_final: 0.7335 (pm20) REVERT: R 143 ILE cc_start: 0.8711 (mp) cc_final: 0.8243 (mp) REVERT: R 145 ASN cc_start: 0.8894 (t0) cc_final: 0.8655 (t0) REVERT: R 146 GLU cc_start: 0.7908 (pp20) cc_final: 0.7632 (pp20) REVERT: R 170 MET cc_start: 0.7783 (tpt) cc_final: 0.7539 (tpt) REVERT: R 171 LYS cc_start: 0.8594 (ttmt) cc_final: 0.8386 (ttmt) REVERT: R 204 ARG cc_start: 0.8590 (ttm170) cc_final: 0.8157 (ttm110) REVERT: R 222 ARG cc_start: 0.8430 (ptp-110) cc_final: 0.8171 (mtm-85) REVERT: R 228 LEU cc_start: 0.8631 (mm) cc_final: 0.8122 (mt) REVERT: R 246 GLN cc_start: 0.8634 (pp30) cc_final: 0.8277 (pp30) REVERT: R 252 LYS cc_start: 0.8483 (ptmt) cc_final: 0.8108 (ptpt) REVERT: S 106 MET cc_start: 0.5603 (ttm) cc_final: 0.5346 (ttm) REVERT: S 116 ILE cc_start: 0.9008 (mt) cc_final: 0.8583 (mm) REVERT: S 117 MET cc_start: 0.7902 (mmp) cc_final: 0.7438 (mmp) REVERT: S 132 ARG cc_start: 0.8477 (mmt90) cc_final: 0.8082 (mtt180) REVERT: S 134 PHE cc_start: 0.8714 (m-80) cc_final: 0.8069 (m-10) REVERT: S 151 ILE cc_start: 0.8215 (mm) cc_final: 0.7972 (mt) REVERT: S 162 GLU cc_start: 0.7610 (mt-10) cc_final: 0.6934 (mt-10) REVERT: S 168 GLN cc_start: 0.8169 (tp40) cc_final: 0.7461 (tp-100) REVERT: S 171 LYS cc_start: 0.8595 (mtmt) cc_final: 0.8189 (mttt) REVERT: S 176 GLN cc_start: 0.7060 (tm-30) cc_final: 0.6680 (tm-30) REVERT: S 177 TYR cc_start: 0.7518 (p90) cc_final: 0.6656 (p90) REVERT: S 200 PHE cc_start: 0.8010 (m-10) cc_final: 0.7716 (m-10) REVERT: S 216 ILE cc_start: 0.8690 (mm) cc_final: 0.8283 (mm) REVERT: S 244 TRP cc_start: 0.7792 (m-90) cc_final: 0.7172 (m-90) REVERT: S 245 ASN cc_start: 0.8475 (t0) cc_final: 0.8251 (t0) REVERT: T 106 MET cc_start: 0.6634 (ttm) cc_final: 0.6304 (ttm) REVERT: T 128 VAL cc_start: 0.8595 (t) cc_final: 0.8384 (t) REVERT: T 145 ASN cc_start: 0.8979 (t0) cc_final: 0.8632 (t0) REVERT: T 152 LYS cc_start: 0.9166 (mtmm) cc_final: 0.8832 (mtmm) REVERT: T 154 LYS cc_start: 0.8084 (mptt) cc_final: 0.7707 (mptt) REVERT: T 240 SER cc_start: 0.8349 (t) cc_final: 0.8046 (p) REVERT: T 252 LYS cc_start: 0.8883 (ptmt) cc_final: 0.8407 (mtpt) REVERT: a 34 GLU cc_start: 0.7775 (mp0) cc_final: 0.7029 (pm20) REVERT: a 41 HIS cc_start: 0.8701 (m90) cc_final: 0.8466 (m90) REVERT: a 65 MET cc_start: 0.8269 (ttt) cc_final: 0.7947 (ttt) REVERT: a 68 MET cc_start: 0.7616 (tpt) cc_final: 0.7296 (tpt) REVERT: a 74 LYS cc_start: 0.8481 (mmmt) cc_final: 0.7942 (mmmm) REVERT: a 93 SER cc_start: 0.9062 (t) cc_final: 0.8689 (p) REVERT: a 97 TYR cc_start: 0.8762 (m-10) cc_final: 0.8518 (m-10) REVERT: a 113 PHE cc_start: 0.8499 (p90) cc_final: 0.8245 (p90) REVERT: a 129 GLU cc_start: 0.8310 (pm20) cc_final: 0.8108 (pm20) REVERT: a 137 LYS cc_start: 0.8993 (mttp) cc_final: 0.8710 (mptt) REVERT: a 151 ASN cc_start: 0.8812 (p0) cc_final: 0.8532 (p0) REVERT: a 152 ARG cc_start: 0.8757 (ttm-80) cc_final: 0.8165 (ttm-80) REVERT: a 153 TYR cc_start: 0.8933 (m-80) cc_final: 0.8351 (m-80) REVERT: a 156 LYS cc_start: 0.9010 (mppt) cc_final: 0.8786 (mppt) REVERT: a 166 MET cc_start: 0.7697 (mtp) cc_final: 0.6970 (mtp) REVERT: a 167 HIS cc_start: 0.8135 (p90) cc_final: 0.7645 (p90) REVERT: a 168 GLN cc_start: 0.8261 (pm20) cc_final: 0.7714 (pm20) REVERT: a 236 ASN cc_start: 0.9093 (t0) cc_final: 0.8626 (t0) REVERT: a 242 ARG cc_start: 0.7354 (ttt-90) cc_final: 0.6898 (ttt-90) REVERT: a 251 LYS cc_start: 0.9111 (ptpp) cc_final: 0.8890 (mtpp) REVERT: a 260 LYS cc_start: 0.8963 (tttm) cc_final: 0.8623 (tppp) REVERT: a 262 LYS cc_start: 0.8682 (mmmt) cc_final: 0.7956 (mmmt) REVERT: a 270 GLU cc_start: 0.8554 (tp30) cc_final: 0.8331 (tp30) REVERT: a 281 ILE cc_start: 0.9351 (pt) cc_final: 0.9010 (pt) REVERT: a 294 THR cc_start: 0.8816 (p) cc_final: 0.8491 (p) REVERT: a 297 LEU cc_start: 0.8773 (mm) cc_final: 0.8552 (mm) REVERT: a 302 ASN cc_start: 0.8673 (t0) cc_final: 0.8275 (t0) REVERT: a 309 GLU cc_start: 0.8272 (mp0) cc_final: 0.7989 (mp0) REVERT: a 316 PHE cc_start: 0.8677 (m-10) cc_final: 0.7742 (m-10) REVERT: a 325 TYR cc_start: 0.6104 (m-10) cc_final: 0.5288 (m-10) REVERT: a 355 TYR cc_start: 0.8141 (m-80) cc_final: 0.7346 (m-80) REVERT: a 358 ASN cc_start: 0.7604 (p0) cc_final: 0.6675 (m-40) REVERT: a 376 MET cc_start: 0.8534 (tmm) cc_final: 0.8237 (tmm) REVERT: a 390 ARG cc_start: 0.9101 (ttt-90) cc_final: 0.8228 (tpp-160) REVERT: b 10 LYS cc_start: 0.8745 (tppt) cc_final: 0.8296 (tppt) REVERT: b 13 ARG cc_start: 0.7877 (tmm160) cc_final: 0.6959 (tmt170) REVERT: b 21 ASN cc_start: 0.8891 (t0) cc_final: 0.8326 (t0) REVERT: b 34 GLU cc_start: 0.8234 (pm20) cc_final: 0.7941 (pm20) REVERT: b 48 GLN cc_start: 0.8508 (tt0) cc_final: 0.7970 (tt0) REVERT: b 52 MET cc_start: 0.8173 (mmm) cc_final: 0.7287 (mmm) REVERT: b 56 LYS cc_start: 0.8737 (tppp) cc_final: 0.8486 (tppp) REVERT: b 65 MET cc_start: 0.8284 (ttp) cc_final: 0.7844 (ttp) REVERT: b 93 SER cc_start: 0.7978 (m) cc_final: 0.7535 (t) REVERT: b 102 GLN cc_start: 0.8860 (tt0) cc_final: 0.8524 (tt0) REVERT: b 118 ASN cc_start: 0.9136 (m110) cc_final: 0.8847 (m110) REVERT: b 127 LYS cc_start: 0.8336 (mttt) cc_final: 0.8088 (mttt) REVERT: b 152 ARG cc_start: 0.8155 (ttm-80) cc_final: 0.7663 (ttm110) REVERT: b 153 TYR cc_start: 0.8784 (m-80) cc_final: 0.8374 (m-80) REVERT: b 157 ARG cc_start: 0.7507 (ptp-170) cc_final: 0.6984 (ptp-110) REVERT: b 168 GLN cc_start: 0.8178 (mt0) cc_final: 0.7582 (pm20) REVERT: b 184 LYS cc_start: 0.8764 (mmmt) cc_final: 0.8521 (mmmm) REVERT: b 222 GLN cc_start: 0.7488 (mt0) cc_final: 0.7171 (mt0) REVERT: b 236 ASN cc_start: 0.9168 (t0) cc_final: 0.8923 (t0) REVERT: b 244 GLU cc_start: 0.8006 (tp30) cc_final: 0.7645 (tp30) REVERT: b 257 VAL cc_start: 0.8469 (t) cc_final: 0.8179 (p) REVERT: b 262 LYS cc_start: 0.8515 (mmtt) cc_final: 0.8235 (mmtt) REVERT: b 272 LEU cc_start: 0.9002 (mt) cc_final: 0.8746 (mm) REVERT: b 283 HIS cc_start: 0.8002 (m90) cc_final: 0.7738 (m-70) REVERT: b 295 ARG cc_start: 0.7939 (ttp80) cc_final: 0.6536 (ttm-80) REVERT: b 308 ILE cc_start: 0.8919 (mm) cc_final: 0.8619 (tp) REVERT: b 321 GLU cc_start: 0.7231 (tp30) cc_final: 0.6754 (tp30) REVERT: b 366 ILE cc_start: 0.8726 (mm) cc_final: 0.8303 (mm) REVERT: b 369 CYS cc_start: 0.9156 (m) cc_final: 0.8640 (p) REVERT: b 376 MET cc_start: 0.8807 (mmp) cc_final: 0.8530 (mmp) REVERT: c 76 ILE cc_start: 0.8246 (tt) cc_final: 0.7996 (tt) REVERT: c 77 LYS cc_start: 0.8061 (tptt) cc_final: 0.7596 (tppt) REVERT: c 84 ARG cc_start: 0.8599 (mtp180) cc_final: 0.7807 (ttm-80) REVERT: c 102 GLN cc_start: 0.8709 (mt0) cc_final: 0.8387 (mt0) REVERT: c 120 HIS cc_start: 0.7880 (m-70) cc_final: 0.7036 (m-70) REVERT: c 127 LYS cc_start: 0.9194 (pttm) cc_final: 0.8688 (pttm) REVERT: c 136 GLU cc_start: 0.7976 (mp0) cc_final: 0.7682 (mp0) REVERT: c 152 ARG cc_start: 0.8636 (ptp-110) cc_final: 0.8278 (mtp-110) REVERT: c 166 MET cc_start: 0.6095 (mmt) cc_final: 0.5689 (mmt) REVERT: c 167 HIS cc_start: 0.6770 (p-80) cc_final: 0.6355 (p-80) REVERT: c 168 GLN cc_start: 0.7215 (pm20) cc_final: 0.6528 (pm20) REVERT: c 234 VAL cc_start: 0.8913 (t) cc_final: 0.8506 (p) REVERT: c 235 TYR cc_start: 0.8643 (t80) cc_final: 0.7858 (t80) REVERT: c 262 LYS cc_start: 0.8713 (mtpt) cc_final: 0.8384 (mtpp) REVERT: c 276 LYS cc_start: 0.8859 (mtpp) cc_final: 0.8515 (mtpp) REVERT: c 294 THR cc_start: 0.8858 (p) cc_final: 0.8232 (p) REVERT: c 304 THR cc_start: 0.8690 (m) cc_final: 0.8419 (p) REVERT: c 325 TYR cc_start: 0.8357 (p90) cc_final: 0.7644 (p90) REVERT: c 333 LYS cc_start: 0.8099 (ttmt) cc_final: 0.7673 (ttmt) REVERT: c 376 MET cc_start: 0.8796 (ttt) cc_final: 0.8358 (ttt) REVERT: c 399 LEU cc_start: 0.8442 (pp) cc_final: 0.8182 (pp) REVERT: d 15 TYR cc_start: 0.7711 (t80) cc_final: 0.6980 (t80) REVERT: d 16 ILE cc_start: 0.9030 (tt) cc_final: 0.7694 (tt) REVERT: d 21 ASN cc_start: 0.8563 (t0) cc_final: 0.7995 (t0) REVERT: d 31 ILE cc_start: 0.8858 (mm) cc_final: 0.8433 (tp) REVERT: d 48 GLN cc_start: 0.8597 (tt0) cc_final: 0.7671 (tt0) REVERT: d 52 MET cc_start: 0.7876 (ttp) cc_final: 0.7332 (mtm) REVERT: d 65 MET cc_start: 0.6780 (ttm) cc_final: 0.5680 (ttm) REVERT: d 68 MET cc_start: 0.7972 (mmm) cc_final: 0.7375 (mmm) REVERT: d 79 ASP cc_start: 0.8189 (p0) cc_final: 0.7942 (p0) REVERT: d 80 ASN cc_start: 0.8231 (m-40) cc_final: 0.6803 (m-40) REVERT: d 93 SER cc_start: 0.9345 (m) cc_final: 0.9020 (p) REVERT: d 102 GLN cc_start: 0.7964 (OUTLIER) cc_final: 0.7740 (pp30) REVERT: d 123 THR cc_start: 0.8072 (m) cc_final: 0.7829 (m) REVERT: d 127 LYS cc_start: 0.9184 (tppt) cc_final: 0.8753 (tppt) REVERT: d 129 GLU cc_start: 0.7953 (tt0) cc_final: 0.7646 (tt0) REVERT: d 148 LEU cc_start: 0.8938 (mm) cc_final: 0.8710 (mm) REVERT: d 152 ARG cc_start: 0.7508 (mpp80) cc_final: 0.6858 (mpp80) REVERT: d 165 GLU cc_start: 0.6844 (tm-30) cc_final: 0.6476 (tm-30) REVERT: d 196 LYS cc_start: 0.8395 (mptt) cc_final: 0.8157 (mptt) REVERT: d 236 ASN cc_start: 0.8521 (t0) cc_final: 0.8124 (t0) REVERT: d 256 PHE cc_start: 0.8412 (m-80) cc_final: 0.8204 (m-80) REVERT: d 260 LYS cc_start: 0.9091 (ptmt) cc_final: 0.8890 (ptmt) REVERT: d 262 LYS cc_start: 0.8699 (mmmt) cc_final: 0.8385 (mmmt) REVERT: d 270 GLU cc_start: 0.8622 (tm-30) cc_final: 0.8095 (tm-30) REVERT: d 282 LEU cc_start: 0.9016 (tt) cc_final: 0.8618 (tt) REVERT: d 287 ASP cc_start: 0.8350 (t70) cc_final: 0.8036 (t0) REVERT: d 293 THR cc_start: 0.8951 (t) cc_final: 0.8587 (p) REVERT: d 306 GLN cc_start: 0.8654 (pp30) cc_final: 0.8093 (pp30) REVERT: d 307 TRP cc_start: 0.8723 (m-10) cc_final: 0.8206 (m100) REVERT: d 309 GLU cc_start: 0.7686 (tt0) cc_final: 0.7381 (tt0) REVERT: d 324 GLU cc_start: 0.8279 (tt0) cc_final: 0.7087 (tm-30) REVERT: d 325 TYR cc_start: 0.5570 (m-10) cc_final: 0.5156 (m-10) REVERT: d 333 LYS cc_start: 0.8180 (tptp) cc_final: 0.7436 (tptp) REVERT: d 351 GLU cc_start: 0.7885 (mm-30) cc_final: 0.7154 (mm-30) REVERT: d 355 TYR cc_start: 0.7524 (m-80) cc_final: 0.7134 (m-80) REVERT: d 376 MET cc_start: 0.7649 (mtm) cc_final: 0.7274 (mtm) REVERT: d 397 TYR cc_start: 0.7851 (m-80) cc_final: 0.7643 (m-80) REVERT: e 35 GLU cc_start: 0.8254 (tm-30) cc_final: 0.7641 (tm-30) REVERT: e 46 ARG cc_start: 0.8801 (ttp-170) cc_final: 0.7677 (tmm-80) REVERT: e 65 MET cc_start: 0.7717 (ttp) cc_final: 0.7101 (ttp) REVERT: e 93 SER cc_start: 0.8514 (m) cc_final: 0.8133 (p) REVERT: e 97 TYR cc_start: 0.7290 (m-80) cc_final: 0.6668 (m-10) REVERT: e 121 THR cc_start: 0.8358 (m) cc_final: 0.7935 (p) REVERT: e 135 ARG cc_start: 0.7883 (ttm110) cc_final: 0.7417 (ttm-80) REVERT: e 163 TYR cc_start: 0.8025 (m-80) cc_final: 0.7666 (m-80) REVERT: e 167 HIS cc_start: 0.7418 (p90) cc_final: 0.7142 (p90) REVERT: e 171 LEU cc_start: 0.8479 (pp) cc_final: 0.8197 (pp) REVERT: e 175 HIS cc_start: 0.8493 (p90) cc_final: 0.7961 (p90) REVERT: e 177 LEU cc_start: 0.9030 (mt) cc_final: 0.8794 (mt) REVERT: e 212 ASP cc_start: 0.9182 (t0) cc_final: 0.8850 (t0) REVERT: e 256 PHE cc_start: 0.8460 (m-80) cc_final: 0.7744 (m-80) REVERT: e 262 LYS cc_start: 0.8972 (mmtt) cc_final: 0.8657 (mmmt) REVERT: e 272 LEU cc_start: 0.8851 (mm) cc_final: 0.8560 (mm) REVERT: e 274 GLU cc_start: 0.6522 (mp0) cc_final: 0.6131 (mp0) REVERT: e 276 LYS cc_start: 0.8817 (tptm) cc_final: 0.8478 (tptm) REVERT: e 277 HIS cc_start: 0.8539 (t70) cc_final: 0.8007 (t70) REVERT: e 278 ARG cc_start: 0.8906 (mtt180) cc_final: 0.8456 (mtt180) REVERT: e 281 ILE cc_start: 0.8586 (mt) cc_final: 0.8219 (mt) REVERT: e 285 HIS cc_start: 0.7359 (m90) cc_final: 0.6504 (t-170) REVERT: e 290 THR cc_start: 0.9188 (m) cc_final: 0.8851 (m) REVERT: e 291 LEU cc_start: 0.8933 (tp) cc_final: 0.8180 (tp) REVERT: e 306 GLN cc_start: 0.7739 (pp30) cc_final: 0.7514 (pp30) REVERT: e 307 TRP cc_start: 0.8051 (m100) cc_final: 0.6943 (m100) REVERT: e 308 ILE cc_start: 0.9085 (tt) cc_final: 0.8684 (tt) REVERT: e 309 GLU cc_start: 0.8108 (tm-30) cc_final: 0.7137 (tm-30) REVERT: e 334 ARG cc_start: 0.8235 (mtm180) cc_final: 0.7869 (ptp-110) REVERT: e 376 MET cc_start: 0.8078 (ttp) cc_final: 0.7874 (ttp) REVERT: e 393 CYS cc_start: 0.8293 (m) cc_final: 0.7585 (t) REVERT: e 398 LYS cc_start: 0.9022 (ptmt) cc_final: 0.8534 (ptmt) REVERT: e 416 LYS cc_start: 0.8107 (mptt) cc_final: 0.7600 (mptt) outliers start: 4 outliers final: 0 residues processed: 1852 average time/residue: 0.2708 time to fit residues: 801.4658 Evaluate side-chains 1680 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1679 time to evaluate : 1.603 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 548 random chunks: chunk 219 optimal weight: 8.9990 chunk 169 optimal weight: 0.9980 chunk 285 optimal weight: 5.9990 chunk 145 optimal weight: 0.6980 chunk 432 optimal weight: 0.8980 chunk 179 optimal weight: 6.9990 chunk 194 optimal weight: 2.9990 chunk 474 optimal weight: 9.9990 chunk 203 optimal weight: 20.0000 chunk 247 optimal weight: 9.9990 chunk 148 optimal weight: 10.0000 overall best weight: 2.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 28 HIS A 102 GLN A 231 HIS ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 79 GLN E 100 ASN ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 232 ASN Q 176 GLN R 147 GLN R 194 GLN R 198 ASN ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 176 GLN T 232 ASN a 48 GLN ** a 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 213 HIS ** c 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 338 GLN d 8 GLN d 102 GLN ** d 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 168 GLN e 213 HIS ** e 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3630 r_free = 0.3630 target = 0.119409 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3247 r_free = 0.3247 target = 0.095316 restraints weight = 101232.444| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3300 r_free = 0.3300 target = 0.098791 restraints weight = 55686.474| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3337 r_free = 0.3337 target = 0.101195 restraints weight = 35621.034| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3363 r_free = 0.3363 target = 0.102925 restraints weight = 24969.308| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3382 r_free = 0.3382 target = 0.104146 restraints weight = 18775.874| |-----------------------------------------------------------------------------| r_work (final): 0.3329 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7664 moved from start: 0.8511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.084 42516 Z= 0.148 Angle : 0.771 18.214 57821 Z= 0.389 Chirality : 0.050 0.358 6227 Planarity : 0.006 0.121 7564 Dihedral : 6.852 81.310 6331 Min Nonbonded Distance : 2.314 Molprobity Statistics. All-atom Clashscore : 13.89 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.89 % Favored : 90.93 % Rotamer: Outliers : 0.14 % Allowed : 0.51 % Favored : 99.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.00 % Twisted Proline : 0.27 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.86 (0.11), residues: 5499 helix: 0.02 (0.24), residues: 516 sheet: -0.61 (0.14), residues: 1319 loop : -1.76 (0.10), residues: 3664 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARG b 278 TYR 0.027 0.002 TYR c 360 PHE 0.027 0.001 PHE E 355 TRP 0.030 0.002 TRP d 307 HIS 0.014 0.001 HIS a 275 Details of bonding type rmsd/Z covalent geometry : bond 0.00337 / 0.15 (42430) covalent geometry : angle 0.75255 / 0.38 (57633) SS BOND : bond 0.00362 / 0.28 ( 70) SS BOND : angle 1.93771 / 1.49 ( 140) hydrogen bonds : bond 0.03530 / 2.72 ( 1226) hydrogen bonds : angle 5.73451 / 4.22 ( 3030) link_BETA1-4 : bond 0.02902 / 2.06 ( 8) link_BETA1-4 : angle 6.75545 / 5.29 ( 24) link_NAG-ASN : bond 0.00428 / 0.34 ( 8) link_NAG-ASN : angle 2.24004 / 1.77 ( 24) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10998 Ramachandran restraints generated. 5499 Oldfield, 0 Emsley, 5499 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1818 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 1812 time to evaluate : 1.582 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: A 10 LYS cc_start: 0.8494 (mmmt) cc_final: 0.8082 (mmmt) REVERT: A 30 GLN cc_start: 0.8358 (tp-100) cc_final: 0.7761 (mm-40) REVERT: A 31 ILE cc_start: 0.8864 (mp) cc_final: 0.8639 (mp) REVERT: A 32 GLN cc_start: 0.8248 (tp-100) cc_final: 0.7921 (tp40) REVERT: A 39 ILE cc_start: 0.8938 (mm) cc_final: 0.8663 (mm) REVERT: A 52 LYS cc_start: 0.8855 (ptmm) cc_final: 0.8015 (ptpp) REVERT: A 77 GLN cc_start: 0.9186 (mm110) cc_final: 0.8963 (mm-40) REVERT: A 109 GLU cc_start: 0.8236 (tt0) cc_final: 0.7881 (tt0) REVERT: A 110 ARG cc_start: 0.8775 (mtm180) cc_final: 0.8366 (ptm160) REVERT: A 112 GLU cc_start: 0.8670 (mp0) cc_final: 0.8379 (mp0) REVERT: A 125 HIS cc_start: 0.7387 (m-70) cc_final: 0.7155 (m170) REVERT: A 130 GLN cc_start: 0.8219 (pm20) cc_final: 0.7721 (pm20) REVERT: A 132 MET cc_start: 0.8273 (tpp) cc_final: 0.7042 (tpp) REVERT: A 142 TRP cc_start: 0.5199 (p-90) cc_final: 0.4883 (p-90) REVERT: A 143 ARG cc_start: 0.8162 (mmm-85) cc_final: 0.7562 (tpp80) REVERT: A 175 ASP cc_start: 0.8799 (m-30) cc_final: 0.8490 (m-30) REVERT: A 176 ASN cc_start: 0.9130 (p0) cc_final: 0.8811 (p0) REVERT: A 187 ASN cc_start: 0.8563 (m-40) cc_final: 0.8311 (m-40) REVERT: A 197 LYS cc_start: 0.8567 (mtmm) cc_final: 0.8288 (mtmm) REVERT: A 217 ASN cc_start: 0.8765 (t0) cc_final: 0.8149 (t0) REVERT: A 222 LEU cc_start: 0.9301 (mp) cc_final: 0.9043 (mm) REVERT: A 223 GLN cc_start: 0.8281 (mp10) cc_final: 0.7493 (mp10) REVERT: A 230 VAL cc_start: 0.8511 (t) cc_final: 0.8259 (p) REVERT: A 235 THR cc_start: 0.8450 (t) cc_final: 0.8011 (p) REVERT: A 242 GLU cc_start: 0.8045 (pp20) cc_final: 0.7827 (pp20) REVERT: A 252 LEU cc_start: 0.8706 (mt) cc_final: 0.8131 (mm) REVERT: A 272 CYS cc_start: 0.4165 (m) cc_final: 0.3643 (m) REVERT: A 306 GLU cc_start: 0.9029 (pp20) cc_final: 0.8763 (pp20) REVERT: A 312 ASP cc_start: 0.8304 (t0) cc_final: 0.8014 (t0) REVERT: A 322 LYS cc_start: 0.8091 (ptpp) cc_final: 0.7883 (mtmm) REVERT: A 343 ASN cc_start: 0.8984 (m-40) cc_final: 0.7989 (m-40) REVERT: A 344 ASP cc_start: 0.8756 (p0) cc_final: 0.8340 (m-30) REVERT: A 367 LYS cc_start: 0.8932 (ptmt) cc_final: 0.8524 (ptmt) REVERT: B 10 LYS cc_start: 0.8658 (tppt) cc_final: 0.8158 (tppt) REVERT: B 32 GLN cc_start: 0.8468 (tp40) cc_final: 0.8008 (mm110) REVERT: B 33 LEU cc_start: 0.8969 (tp) cc_final: 0.8683 (tp) REVERT: B 52 LYS cc_start: 0.8795 (tttm) cc_final: 0.8570 (tttm) REVERT: B 76 TYR cc_start: 0.8891 (t80) cc_final: 0.8642 (t80) REVERT: B 77 GLN cc_start: 0.8347 (mt0) cc_final: 0.7877 (mt0) REVERT: B 79 GLN cc_start: 0.8261 (tm-30) cc_final: 0.7672 (tm-30) REVERT: B 102 GLN cc_start: 0.8517 (tp40) cc_final: 0.8037 (tp40) REVERT: B 105 GLU cc_start: 0.8116 (pt0) cc_final: 0.7168 (pt0) REVERT: B 107 TYR cc_start: 0.8713 (p90) cc_final: 0.7425 (p90) REVERT: B 109 GLU cc_start: 0.7580 (mm-30) cc_final: 0.6930 (mm-30) REVERT: B 117 ASP cc_start: 0.8348 (t70) cc_final: 0.7993 (t70) REVERT: B 150 ASN cc_start: 0.8181 (t0) cc_final: 0.7828 (t0) REVERT: B 161 LYS cc_start: 0.8444 (tttm) cc_final: 0.8139 (tttm) REVERT: B 177 LYS cc_start: 0.8504 (ptmm) cc_final: 0.8157 (ptmm) REVERT: B 184 GLU cc_start: 0.7778 (mp0) cc_final: 0.7419 (mp0) REVERT: B 197 LYS cc_start: 0.8689 (mtmt) cc_final: 0.8358 (mtmt) REVERT: B 205 GLN cc_start: 0.8327 (mt0) cc_final: 0.8065 (mm110) REVERT: B 220 LEU cc_start: 0.9322 (tp) cc_final: 0.9008 (tp) REVERT: B 221 LYS cc_start: 0.8082 (tptm) cc_final: 0.7502 (tptm) REVERT: B 223 GLN cc_start: 0.8377 (mm-40) cc_final: 0.6993 (mp-120) REVERT: B 226 GLN cc_start: 0.8532 (tt0) cc_final: 0.8210 (mt0) REVERT: B 252 LEU cc_start: 0.8392 (mm) cc_final: 0.8078 (mm) REVERT: B 265 GLU cc_start: 0.8429 (mm-30) cc_final: 0.8056 (mm-30) REVERT: B 297 VAL cc_start: 0.8941 (m) cc_final: 0.8669 (p) REVERT: B 301 GLU cc_start: 0.7922 (pp20) cc_final: 0.7442 (pp20) REVERT: B 340 ILE cc_start: 0.8777 (mt) cc_final: 0.8474 (mt) REVERT: B 341 LYS cc_start: 0.9224 (ttpp) cc_final: 0.8863 (ttpp) REVERT: B 362 ILE cc_start: 0.9078 (mp) cc_final: 0.8813 (tt) REVERT: B 378 LYS cc_start: 0.8771 (pttt) cc_final: 0.8526 (pttt) REVERT: B 382 LYS cc_start: 0.8988 (tttm) cc_final: 0.8751 (tttm) REVERT: B 412 LYS cc_start: 0.8782 (ttmm) cc_final: 0.8036 (ttmm) REVERT: C 13 LYS cc_start: 0.8755 (mttm) cc_final: 0.7839 (mttt) REVERT: C 25 HIS cc_start: 0.7734 (t70) cc_final: 0.6635 (t-170) REVERT: C 27 GLN cc_start: 0.8225 (mm110) cc_final: 0.7350 (mm110) REVERT: C 29 GLN cc_start: 0.8718 (tt0) cc_final: 0.8269 (tp40) REVERT: C 48 TYR cc_start: 0.8032 (p90) cc_final: 0.7229 (p90) REVERT: C 68 LYS cc_start: 0.8346 (tppt) cc_final: 0.7989 (tptp) REVERT: C 73 TYR cc_start: 0.8016 (t80) cc_final: 0.7410 (t80) REVERT: C 85 MET cc_start: 0.7748 (tmm) cc_final: 0.7035 (tmm) REVERT: C 94 ASP cc_start: 0.8788 (p0) cc_final: 0.8348 (p0) REVERT: C 110 GLU cc_start: 0.7935 (tm-30) cc_final: 0.7450 (tm-30) REVERT: C 114 ASP cc_start: 0.7637 (t70) cc_final: 0.7185 (t0) REVERT: C 129 MET cc_start: 0.7940 (tpp) cc_final: 0.7716 (tpp) REVERT: C 139 TRP cc_start: 0.6041 (t60) cc_final: 0.5725 (t60) REVERT: C 147 ASN cc_start: 0.8115 (t0) cc_final: 0.7906 (t0) REVERT: C 156 ASP cc_start: 0.7939 (p0) cc_final: 0.7539 (p0) REVERT: C 197 SER cc_start: 0.8042 (p) cc_final: 0.7818 (p) REVERT: C 204 ARG cc_start: 0.8651 (tpp80) cc_final: 0.8372 (mmt180) REVERT: C 218 LYS cc_start: 0.8887 (tmtt) cc_final: 0.8497 (tmtt) REVERT: C 219 LEU cc_start: 0.8792 (mt) cc_final: 0.7894 (mt) REVERT: C 228 HIS cc_start: 0.7933 (p90) cc_final: 0.7230 (p90) REVERT: C 229 THR cc_start: 0.9143 (p) cc_final: 0.8766 (t) REVERT: C 240 ARG cc_start: 0.8876 (mtt180) cc_final: 0.8597 (mmm-85) REVERT: C 287 ARG cc_start: 0.8246 (mtp85) cc_final: 0.7872 (mtp85) REVERT: C 300 LYS cc_start: 0.8893 (mttm) cc_final: 0.8617 (mtmm) REVERT: C 319 LYS cc_start: 0.9094 (ttmt) cc_final: 0.8590 (mmmm) REVERT: C 322 LYS cc_start: 0.8538 (tptm) cc_final: 0.8211 (ttpp) REVERT: C 332 SER cc_start: 0.9213 (m) cc_final: 0.8803 (t) REVERT: C 338 LYS cc_start: 0.8808 (tptp) cc_final: 0.7883 (ttpp) REVERT: C 341 ASP cc_start: 0.8247 (t0) cc_final: 0.7820 (p0) REVERT: C 344 LEU cc_start: 0.8853 (pt) cc_final: 0.8111 (tp) REVERT: C 366 GLN cc_start: 0.7905 (pp30) cc_final: 0.7701 (tm-30) REVERT: C 382 LYS cc_start: 0.8778 (mttp) cc_final: 0.8525 (pttm) REVERT: D 11 VAL cc_start: 0.8737 (p) cc_final: 0.8369 (t) REVERT: D 16 LYS cc_start: 0.8731 (mtmm) cc_final: 0.8097 (mtmm) REVERT: D 18 LEU cc_start: 0.8722 (mm) cc_final: 0.8500 (mm) REVERT: D 30 GLN cc_start: 0.8535 (mm-40) cc_final: 0.8267 (mm110) REVERT: D 31 ILE cc_start: 0.8884 (mm) cc_final: 0.8342 (mm) REVERT: D 32 GLN cc_start: 0.8876 (tp40) cc_final: 0.8568 (tp40) REVERT: D 36 THR cc_start: 0.8527 (m) cc_final: 0.8237 (p) REVERT: D 70 SER cc_start: 0.9278 (m) cc_final: 0.9005 (t) REVERT: D 75 ASP cc_start: 0.8553 (m-30) cc_final: 0.8094 (m-30) REVERT: D 88 MET cc_start: 0.8408 (ttp) cc_final: 0.7902 (ttm) REVERT: D 102 GLN cc_start: 0.8681 (tp40) cc_final: 0.8279 (tp-100) REVERT: D 107 TYR cc_start: 0.8805 (p90) cc_final: 0.8513 (p90) REVERT: D 109 GLU cc_start: 0.8378 (pp20) cc_final: 0.8063 (pp20) REVERT: D 113 GLU cc_start: 0.8481 (mm-30) cc_final: 0.8236 (mm-30) REVERT: D 117 ASP cc_start: 0.8490 (t70) cc_final: 0.8118 (t0) REVERT: D 123 LYS cc_start: 0.9117 (ptpt) cc_final: 0.8767 (mtmm) REVERT: D 152 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7599 (mt-10) REVERT: D 161 LYS cc_start: 0.8640 (mtpp) cc_final: 0.8278 (mtpp) REVERT: D 197 LYS cc_start: 0.8925 (mtpt) cc_final: 0.8653 (mtpt) REVERT: D 204 LEU cc_start: 0.8678 (tp) cc_final: 0.8225 (tt) REVERT: D 205 GLN cc_start: 0.8403 (pt0) cc_final: 0.7681 (pt0) REVERT: D 211 SER cc_start: 0.9066 (m) cc_final: 0.8725 (t) REVERT: D 213 ASP cc_start: 0.7784 (p0) cc_final: 0.7253 (p0) REVERT: D 219 ASN cc_start: 0.9054 (t0) cc_final: 0.8561 (t0) REVERT: D 220 LEU cc_start: 0.9383 (tp) cc_final: 0.9178 (tp) REVERT: D 226 GLN cc_start: 0.8611 (pp30) cc_final: 0.8068 (pp30) REVERT: D 231 HIS cc_start: 0.8978 (p-80) cc_final: 0.8690 (p-80) REVERT: D 235 THR cc_start: 0.8864 (t) cc_final: 0.8458 (t) REVERT: D 242 GLU cc_start: 0.8027 (mt-10) cc_final: 0.7736 (mt-10) REVERT: D 254 ASP cc_start: 0.8933 (m-30) cc_final: 0.8631 (m-30) REVERT: D 279 ILE cc_start: 0.9002 (mp) cc_final: 0.8734 (mp) REVERT: D 301 GLU cc_start: 0.7361 (pp20) cc_final: 0.6985 (tm-30) REVERT: D 322 LYS cc_start: 0.8826 (tppt) cc_final: 0.8584 (mmmm) REVERT: D 341 LYS cc_start: 0.8509 (tptm) cc_final: 0.7910 (tptm) REVERT: D 342 GLU cc_start: 0.8247 (tp30) cc_final: 0.7861 (tp30) REVERT: D 343 ASN cc_start: 0.8894 (p0) cc_final: 0.8246 (p0) REVERT: D 367 LYS cc_start: 0.8742 (pttm) cc_final: 0.8152 (pttm) REVERT: D 368 LEU cc_start: 0.9401 (tp) cc_final: 0.9198 (tp) REVERT: D 382 LYS cc_start: 0.9072 (mptt) cc_final: 0.8668 (mmtt) REVERT: E 16 LYS cc_start: 0.8007 (pptt) cc_final: 0.7289 (tptm) REVERT: E 28 HIS cc_start: 0.7158 (p90) cc_final: 0.6701 (p90) REVERT: E 54 LYS cc_start: 0.9052 (tptt) cc_final: 0.8688 (tptt) REVERT: E 67 GLN cc_start: 0.8588 (mp10) cc_final: 0.8336 (mp10) REVERT: E 81 PHE cc_start: 0.8097 (t80) cc_final: 0.7846 (t80) REVERT: E 103 MET cc_start: 0.8395 (tmm) cc_final: 0.8021 (tmm) REVERT: E 105 GLU cc_start: 0.7600 (pt0) cc_final: 0.7120 (pt0) REVERT: E 110 ARG cc_start: 0.8074 (ptp-110) cc_final: 0.7861 (ptp-170) REVERT: E 120 LYS cc_start: 0.8648 (mttt) cc_final: 0.8256 (mtmm) REVERT: E 184 GLU cc_start: 0.8002 (mm-30) cc_final: 0.6581 (mm-30) REVERT: E 186 TYR cc_start: 0.8655 (m-80) cc_final: 0.8320 (m-80) REVERT: E 195 THR cc_start: 0.8581 (m) cc_final: 0.8040 (p) REVERT: E 197 LYS cc_start: 0.8838 (mmmt) cc_final: 0.8291 (mmmt) REVERT: E 201 PHE cc_start: 0.9219 (t80) cc_final: 0.8871 (t80) REVERT: E 215 TYR cc_start: 0.8539 (t80) cc_final: 0.8203 (t80) REVERT: E 217 ASN cc_start: 0.8275 (t0) cc_final: 0.7519 (t0) REVERT: E 221 LYS cc_start: 0.8585 (ttmt) cc_final: 0.8342 (ttmt) REVERT: E 231 HIS cc_start: 0.8392 (t-90) cc_final: 0.8060 (t-170) REVERT: E 254 ASP cc_start: 0.9030 (m-30) cc_final: 0.8768 (m-30) REVERT: E 277 ILE cc_start: 0.8627 (pt) cc_final: 0.8067 (pt) REVERT: E 297 VAL cc_start: 0.9002 (t) cc_final: 0.8648 (p) REVERT: E 306 GLU cc_start: 0.8562 (pm20) cc_final: 0.7906 (tm-30) REVERT: E 325 LYS cc_start: 0.9145 (tttm) cc_final: 0.8720 (ttpp) REVERT: E 332 HIS cc_start: 0.7782 (t-90) cc_final: 0.6795 (t-90) REVERT: E 342 GLU cc_start: 0.7186 (pm20) cc_final: 0.6516 (tp30) REVERT: E 355 PHE cc_start: 0.8645 (p90) cc_final: 0.8231 (p90) REVERT: E 356 HIS cc_start: 0.8902 (m90) cc_final: 0.8368 (m-70) REVERT: E 362 ILE cc_start: 0.8426 (mt) cc_final: 0.7945 (mt) REVERT: E 366 PHE cc_start: 0.8751 (p90) cc_final: 0.8531 (p90) REVERT: E 368 LEU cc_start: 0.8565 (tt) cc_final: 0.8088 (tp) REVERT: E 369 GLN cc_start: 0.7653 (tm-30) cc_final: 0.7374 (tp-100) REVERT: E 370 VAL cc_start: 0.8850 (t) cc_final: 0.8261 (p) REVERT: E 382 LYS cc_start: 0.9177 (mppt) cc_final: 0.8708 (mppt) REVERT: E 391 TYR cc_start: 0.6780 (m-80) cc_final: 0.5791 (m-80) REVERT: P 106 MET cc_start: 0.6255 (ttm) cc_final: 0.5836 (ttm) REVERT: P 117 MET cc_start: 0.8447 (tpp) cc_final: 0.8137 (tpp) REVERT: P 160 ASP cc_start: 0.8618 (t0) cc_final: 0.8040 (t0) REVERT: P 162 GLU cc_start: 0.5693 (pp20) cc_final: 0.5403 (pp20) REVERT: P 189 HIS cc_start: 0.8750 (t-170) cc_final: 0.8355 (t-170) REVERT: P 222 ARG cc_start: 0.7191 (mpt180) cc_final: 0.6956 (mpt180) REVERT: P 228 LEU cc_start: 0.8143 (tt) cc_final: 0.7929 (tt) REVERT: Q 104 MET cc_start: 0.4892 (ptt) cc_final: 0.4395 (ptt) REVERT: Q 135 LYS cc_start: 0.8954 (tmmt) cc_final: 0.8610 (tmtt) REVERT: Q 140 GLU cc_start: 0.8206 (tm-30) cc_final: 0.7891 (tm-30) REVERT: Q 142 ARG cc_start: 0.8515 (mmp80) cc_final: 0.8241 (mmp80) REVERT: Q 163 TYR cc_start: 0.7431 (p90) cc_final: 0.7005 (p90) REVERT: Q 170 MET cc_start: 0.8492 (mtt) cc_final: 0.7882 (mtt) REVERT: Q 190 HIS cc_start: 0.9191 (m90) cc_final: 0.8765 (m-70) REVERT: Q 209 LYS cc_start: 0.8617 (mmpt) cc_final: 0.8331 (mmpt) REVERT: Q 245 ASN cc_start: 0.9135 (t0) cc_final: 0.8887 (t0) REVERT: Q 247 LYS cc_start: 0.9203 (mttt) cc_final: 0.8864 (mttt) REVERT: R 106 MET cc_start: 0.7407 (ttm) cc_final: 0.7086 (ttm) REVERT: R 112 LYS cc_start: 0.9100 (mmpt) cc_final: 0.8594 (mmmt) REVERT: R 114 PHE cc_start: 0.8868 (m-80) cc_final: 0.8441 (m-80) REVERT: R 118 LEU cc_start: 0.9069 (tp) cc_final: 0.8616 (tp) REVERT: R 123 ASN cc_start: 0.8452 (m110) cc_final: 0.8216 (m110) REVERT: R 127 CYS cc_start: 0.8594 (p) cc_final: 0.8268 (p) REVERT: R 132 ARG cc_start: 0.8016 (mtp85) cc_final: 0.7362 (mtp85) REVERT: R 135 LYS cc_start: 0.8659 (tmmt) cc_final: 0.7264 (tmmt) REVERT: R 140 GLU cc_start: 0.8200 (pm20) cc_final: 0.7458 (pm20) REVERT: R 143 ILE cc_start: 0.8775 (mp) cc_final: 0.8320 (mp) REVERT: R 145 ASN cc_start: 0.8932 (t0) cc_final: 0.8693 (t0) REVERT: R 146 GLU cc_start: 0.7920 (pp20) cc_final: 0.7663 (pp20) REVERT: R 162 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7487 (mt-10) REVERT: R 211 ASP cc_start: 0.8897 (m-30) cc_final: 0.7507 (t0) REVERT: R 222 ARG cc_start: 0.8479 (ptp-110) cc_final: 0.8227 (mtm-85) REVERT: R 228 LEU cc_start: 0.8634 (mm) cc_final: 0.8144 (mt) REVERT: R 246 GLN cc_start: 0.8628 (pp30) cc_final: 0.8260 (pp30) REVERT: R 252 LYS cc_start: 0.8490 (ptmt) cc_final: 0.8109 (ptpt) REVERT: R 256 GLU cc_start: 0.7986 (tm-30) cc_final: 0.7669 (tm-30) REVERT: S 106 MET cc_start: 0.5595 (ttm) cc_final: 0.5329 (ttm) REVERT: S 111 ASP cc_start: 0.5675 (m-30) cc_final: 0.5409 (m-30) REVERT: S 116 ILE cc_start: 0.9036 (mt) cc_final: 0.8661 (mm) REVERT: S 117 MET cc_start: 0.7893 (mmp) cc_final: 0.7436 (mmp) REVERT: S 132 ARG cc_start: 0.8468 (mmt90) cc_final: 0.8105 (mtt180) REVERT: S 134 PHE cc_start: 0.8705 (m-80) cc_final: 0.8066 (m-10) REVERT: S 168 GLN cc_start: 0.8069 (tp40) cc_final: 0.7463 (tp-100) REVERT: S 171 LYS cc_start: 0.8584 (mtmt) cc_final: 0.8310 (mttt) REVERT: S 176 GLN cc_start: 0.7143 (tm-30) cc_final: 0.6750 (tm-30) REVERT: S 177 TYR cc_start: 0.7611 (p90) cc_final: 0.6663 (p90) REVERT: S 186 TYR cc_start: 0.8428 (m-80) cc_final: 0.8175 (m-80) REVERT: S 216 ILE cc_start: 0.8651 (mm) cc_final: 0.8342 (mm) REVERT: S 236 ARG cc_start: 0.7966 (mmm-85) cc_final: 0.7552 (ttt180) REVERT: S 244 TRP cc_start: 0.7839 (m-90) cc_final: 0.7188 (m-90) REVERT: T 106 MET cc_start: 0.6636 (ttm) cc_final: 0.6297 (ttm) REVERT: T 132 ARG cc_start: 0.8337 (mtt90) cc_final: 0.7951 (mtt180) REVERT: T 137 LEU cc_start: 0.8491 (tp) cc_final: 0.8018 (tp) REVERT: T 139 VAL cc_start: 0.8353 (t) cc_final: 0.7865 (p) REVERT: T 152 LYS cc_start: 0.9162 (mtmm) cc_final: 0.8810 (mtmm) REVERT: T 154 LYS cc_start: 0.8144 (mptt) cc_final: 0.7741 (mptt) REVERT: T 240 SER cc_start: 0.8334 (t) cc_final: 0.8123 (p) REVERT: T 252 LYS cc_start: 0.8884 (ptmt) cc_final: 0.8497 (mtpt) REVERT: a 21 ASN cc_start: 0.8827 (m-40) cc_final: 0.8595 (m-40) REVERT: a 34 GLU cc_start: 0.7827 (mp0) cc_final: 0.7134 (mp0) REVERT: a 37 ARG cc_start: 0.8511 (mmm-85) cc_final: 0.8176 (mmm-85) REVERT: a 65 MET cc_start: 0.8361 (ttt) cc_final: 0.8061 (ttt) REVERT: a 68 MET cc_start: 0.7603 (tpt) cc_final: 0.7197 (tpt) REVERT: a 74 LYS cc_start: 0.8502 (mmmt) cc_final: 0.8083 (mmmm) REVERT: a 137 LYS cc_start: 0.8999 (mttp) cc_final: 0.8749 (mptt) REVERT: a 144 HIS cc_start: 0.8502 (p90) cc_final: 0.8287 (p90) REVERT: a 152 ARG cc_start: 0.8777 (ttm-80) cc_final: 0.8163 (ttm-80) REVERT: a 153 TYR cc_start: 0.8962 (m-80) cc_final: 0.8348 (m-80) REVERT: a 156 LYS cc_start: 0.9030 (mppt) cc_final: 0.8805 (mppt) REVERT: a 166 MET cc_start: 0.7680 (mtp) cc_final: 0.7057 (mtp) REVERT: a 167 HIS cc_start: 0.8075 (p90) cc_final: 0.7647 (p90) REVERT: a 168 GLN cc_start: 0.8283 (pm20) cc_final: 0.7672 (pm20) REVERT: a 184 LYS cc_start: 0.8307 (mmpt) cc_final: 0.7855 (mmmm) REVERT: a 219 ASP cc_start: 0.8613 (t70) cc_final: 0.8009 (p0) REVERT: a 236 ASN cc_start: 0.9083 (t0) cc_final: 0.8665 (t0) REVERT: a 242 ARG cc_start: 0.7461 (ttt-90) cc_final: 0.6930 (ttt-90) REVERT: a 251 LYS cc_start: 0.9202 (ptpp) cc_final: 0.8972 (mtpp) REVERT: a 260 LYS cc_start: 0.8948 (tttm) cc_final: 0.8625 (tppp) REVERT: a 262 LYS cc_start: 0.8671 (mmmt) cc_final: 0.7953 (mmmt) REVERT: a 267 LEU cc_start: 0.9108 (tp) cc_final: 0.8831 (tt) REVERT: a 270 GLU cc_start: 0.8564 (tp30) cc_final: 0.8352 (tp30) REVERT: a 279 THR cc_start: 0.8704 (p) cc_final: 0.8503 (p) REVERT: a 294 THR cc_start: 0.8717 (p) cc_final: 0.8479 (p) REVERT: a 297 LEU cc_start: 0.8805 (mm) cc_final: 0.8575 (mt) REVERT: a 302 ASN cc_start: 0.8906 (t0) cc_final: 0.8431 (t0) REVERT: a 309 GLU cc_start: 0.8316 (mp0) cc_final: 0.8016 (mp0) REVERT: a 316 PHE cc_start: 0.8677 (m-10) cc_final: 0.7875 (m-10) REVERT: a 325 TYR cc_start: 0.6095 (m-10) cc_final: 0.5338 (m-10) REVERT: a 355 TYR cc_start: 0.8159 (m-80) cc_final: 0.7362 (m-80) REVERT: a 358 ASN cc_start: 0.7575 (p0) cc_final: 0.6660 (m-40) REVERT: a 376 MET cc_start: 0.8558 (tmm) cc_final: 0.8257 (tmm) REVERT: a 390 ARG cc_start: 0.9089 (ttt-90) cc_final: 0.8210 (tpp-160) REVERT: b 10 LYS cc_start: 0.8750 (tppt) cc_final: 0.8303 (tppt) REVERT: b 13 ARG cc_start: 0.7812 (tmm160) cc_final: 0.7609 (tmt170) REVERT: b 21 ASN cc_start: 0.8921 (t0) cc_final: 0.8383 (t0) REVERT: b 52 MET cc_start: 0.8294 (mmm) cc_final: 0.7579 (mmm) REVERT: b 56 LYS cc_start: 0.8760 (tppp) cc_final: 0.8505 (tppp) REVERT: b 65 MET cc_start: 0.8377 (ttp) cc_final: 0.7928 (ttp) REVERT: b 74 LYS cc_start: 0.7941 (mptt) cc_final: 0.7726 (mppt) REVERT: b 93 SER cc_start: 0.7833 (m) cc_final: 0.7242 (t) REVERT: b 100 LEU cc_start: 0.8756 (tp) cc_final: 0.8327 (tt) REVERT: b 102 GLN cc_start: 0.8908 (tt0) cc_final: 0.8544 (tt0) REVERT: b 118 ASN cc_start: 0.9119 (m110) cc_final: 0.8798 (m110) REVERT: b 127 LYS cc_start: 0.8363 (mttt) cc_final: 0.8124 (mttt) REVERT: b 152 ARG cc_start: 0.8159 (ttm-80) cc_final: 0.7653 (ttm110) REVERT: b 153 TYR cc_start: 0.8794 (m-80) cc_final: 0.8372 (m-80) REVERT: b 165 GLU cc_start: 0.8194 (pt0) cc_final: 0.7991 (pt0) REVERT: b 184 LYS cc_start: 0.8744 (mmmt) cc_final: 0.8481 (mmmm) REVERT: b 222 GLN cc_start: 0.7487 (mt0) cc_final: 0.7204 (mt0) REVERT: b 229 ASP cc_start: 0.8217 (t70) cc_final: 0.7897 (t70) REVERT: b 231 LYS cc_start: 0.8669 (pptt) cc_final: 0.7851 (mtmt) REVERT: b 236 ASN cc_start: 0.9184 (t0) cc_final: 0.8873 (t0) REVERT: b 244 GLU cc_start: 0.8008 (tp30) cc_final: 0.7564 (tp30) REVERT: b 257 VAL cc_start: 0.8510 (t) cc_final: 0.8227 (p) REVERT: b 262 LYS cc_start: 0.8561 (mmtt) cc_final: 0.8331 (mmtt) REVERT: b 283 HIS cc_start: 0.8095 (m90) cc_final: 0.7731 (m-70) REVERT: b 308 ILE cc_start: 0.8903 (mm) cc_final: 0.8588 (tp) REVERT: b 321 GLU cc_start: 0.7295 (tp30) cc_final: 0.6828 (tp30) REVERT: b 366 ILE cc_start: 0.8674 (mm) cc_final: 0.8262 (mm) REVERT: b 369 CYS cc_start: 0.9144 (m) cc_final: 0.8658 (p) REVERT: b 376 MET cc_start: 0.8821 (mmp) cc_final: 0.8530 (mmp) REVERT: b 391 ASN cc_start: 0.8650 (t0) cc_final: 0.8415 (t0) REVERT: b 397 TYR cc_start: 0.6128 (p90) cc_final: 0.5927 (p90) REVERT: c 77 LYS cc_start: 0.8134 (tptt) cc_final: 0.7674 (tppt) REVERT: c 84 ARG cc_start: 0.8572 (mtp180) cc_final: 0.7687 (ttm-80) REVERT: c 120 HIS cc_start: 0.7906 (m-70) cc_final: 0.7123 (m-70) REVERT: c 136 GLU cc_start: 0.8059 (mp0) cc_final: 0.7772 (mp0) REVERT: c 152 ARG cc_start: 0.8631 (ptp-110) cc_final: 0.8331 (mtp-110) REVERT: c 167 HIS cc_start: 0.6742 (p-80) cc_final: 0.6298 (p-80) REVERT: c 168 GLN cc_start: 0.7338 (pm20) cc_final: 0.6574 (pm20) REVERT: c 219 ASP cc_start: 0.8583 (p0) cc_final: 0.7611 (p0) REVERT: c 234 VAL cc_start: 0.8894 (t) cc_final: 0.8686 (p) REVERT: c 235 TYR cc_start: 0.8585 (t80) cc_final: 0.7985 (t80) REVERT: c 256 PHE cc_start: 0.8435 (m-80) cc_final: 0.8134 (m-80) REVERT: c 262 LYS cc_start: 0.8713 (mtpt) cc_final: 0.8356 (mtpp) REVERT: c 276 LYS cc_start: 0.8862 (mtpp) cc_final: 0.8528 (mtpp) REVERT: c 294 THR cc_start: 0.8894 (p) cc_final: 0.8296 (p) REVERT: c 304 THR cc_start: 0.8777 (m) cc_final: 0.8506 (p) REVERT: c 325 TYR cc_start: 0.8291 (p90) cc_final: 0.7576 (p90) REVERT: c 333 LYS cc_start: 0.8108 (ttmt) cc_final: 0.7712 (ttmt) REVERT: c 358 ASN cc_start: 0.9040 (t0) cc_final: 0.8804 (t0) REVERT: c 376 MET cc_start: 0.8796 (ttt) cc_final: 0.8355 (ttt) REVERT: c 399 LEU cc_start: 0.8326 (pp) cc_final: 0.8091 (pp) REVERT: d 15 TYR cc_start: 0.7680 (t80) cc_final: 0.6936 (t80) REVERT: d 16 ILE cc_start: 0.9045 (tt) cc_final: 0.7654 (tt) REVERT: d 21 ASN cc_start: 0.8535 (t0) cc_final: 0.7972 (t0) REVERT: d 48 GLN cc_start: 0.8634 (tt0) cc_final: 0.7840 (tt0) REVERT: d 52 MET cc_start: 0.7930 (ttp) cc_final: 0.7246 (mtm) REVERT: d 53 PHE cc_start: 0.7289 (m-10) cc_final: 0.7083 (m-10) REVERT: d 56 LYS cc_start: 0.9288 (ptmm) cc_final: 0.8790 (ptpp) REVERT: d 64 TYR cc_start: 0.7648 (m-80) cc_final: 0.5934 (m-80) REVERT: d 65 MET cc_start: 0.6628 (ttm) cc_final: 0.5533 (ttm) REVERT: d 68 MET cc_start: 0.7780 (mmm) cc_final: 0.7073 (mmm) REVERT: d 79 ASP cc_start: 0.8209 (p0) cc_final: 0.7981 (p0) REVERT: d 80 ASN cc_start: 0.8290 (m-40) cc_final: 0.7318 (m-40) REVERT: d 82 HIS cc_start: 0.7452 (m-70) cc_final: 0.7218 (m-70) REVERT: d 93 SER cc_start: 0.9357 (m) cc_final: 0.9008 (p) REVERT: d 102 GLN cc_start: 0.7938 (OUTLIER) cc_final: 0.7673 (pp30) REVERT: d 107 ASP cc_start: 0.8359 (m-30) cc_final: 0.8105 (m-30) REVERT: d 123 THR cc_start: 0.8104 (m) cc_final: 0.7821 (m) REVERT: d 127 LYS cc_start: 0.9350 (tppt) cc_final: 0.8875 (tppt) REVERT: d 129 GLU cc_start: 0.7961 (tt0) cc_final: 0.7652 (tt0) REVERT: d 136 GLU cc_start: 0.7694 (tt0) cc_final: 0.7192 (tt0) REVERT: d 148 LEU cc_start: 0.8922 (mm) cc_final: 0.8513 (mm) REVERT: d 152 ARG cc_start: 0.7414 (mpp80) cc_final: 0.6749 (mtm-85) REVERT: d 165 GLU cc_start: 0.6755 (tm-30) cc_final: 0.6498 (tm-30) REVERT: d 167 HIS cc_start: 0.7143 (p90) cc_final: 0.6943 (p90) REVERT: d 260 LYS cc_start: 0.9102 (ptmt) cc_final: 0.8870 (ptmt) REVERT: d 262 LYS cc_start: 0.8698 (mmmt) cc_final: 0.8147 (mmmt) REVERT: d 270 GLU cc_start: 0.8602 (tm-30) cc_final: 0.8072 (tm-30) REVERT: d 282 LEU cc_start: 0.9000 (tt) cc_final: 0.8742 (tt) REVERT: d 287 ASP cc_start: 0.8310 (t70) cc_final: 0.8040 (t70) REVERT: d 293 THR cc_start: 0.8931 (t) cc_final: 0.8548 (p) REVERT: d 306 GLN cc_start: 0.8609 (pp30) cc_final: 0.7960 (pp30) REVERT: d 307 TRP cc_start: 0.8727 (m-10) cc_final: 0.8295 (m100) REVERT: d 309 GLU cc_start: 0.7834 (tt0) cc_final: 0.7459 (tt0) REVERT: d 319 THR cc_start: 0.8300 (t) cc_final: 0.7635 (t) REVERT: d 324 GLU cc_start: 0.8323 (tt0) cc_final: 0.7136 (tm-30) REVERT: d 325 TYR cc_start: 0.5962 (m-10) cc_final: 0.5714 (m-10) REVERT: d 333 LYS cc_start: 0.8213 (tptp) cc_final: 0.7448 (tptp) REVERT: d 336 TRP cc_start: 0.5822 (t60) cc_final: 0.5483 (t60) REVERT: d 351 GLU cc_start: 0.7962 (mm-30) cc_final: 0.7209 (mm-30) REVERT: d 355 TYR cc_start: 0.7507 (m-80) cc_final: 0.7140 (m-80) REVERT: d 376 MET cc_start: 0.7657 (mtm) cc_final: 0.7281 (mtm) REVERT: d 386 LEU cc_start: 0.9056 (tp) cc_final: 0.8841 (pp) REVERT: d 397 TYR cc_start: 0.7858 (m-80) cc_final: 0.7656 (m-80) REVERT: e 35 GLU cc_start: 0.8223 (tm-30) cc_final: 0.7957 (tm-30) REVERT: e 46 ARG cc_start: 0.8833 (ttp-170) cc_final: 0.7883 (tmm-80) REVERT: e 65 MET cc_start: 0.7735 (ttp) cc_final: 0.7087 (ttp) REVERT: e 93 SER cc_start: 0.8516 (m) cc_final: 0.8122 (p) REVERT: e 121 THR cc_start: 0.8326 (m) cc_final: 0.7948 (p) REVERT: e 135 ARG cc_start: 0.7845 (ttm110) cc_final: 0.7011 (ttm-80) REVERT: e 136 GLU cc_start: 0.7639 (pp20) cc_final: 0.7430 (pp20) REVERT: e 163 TYR cc_start: 0.7971 (m-80) cc_final: 0.7587 (m-80) REVERT: e 166 MET cc_start: 0.4676 (ppp) cc_final: 0.4453 (ppp) REVERT: e 167 HIS cc_start: 0.7494 (p90) cc_final: 0.7160 (p90) REVERT: e 171 LEU cc_start: 0.8596 (pp) cc_final: 0.8218 (pp) REVERT: e 175 HIS cc_start: 0.8425 (p90) cc_final: 0.7894 (p90) REVERT: e 212 ASP cc_start: 0.9206 (t0) cc_final: 0.8916 (t0) REVERT: e 219 ASP cc_start: 0.7956 (m-30) cc_final: 0.7277 (t70) REVERT: e 223 CYS cc_start: 0.5336 (m) cc_final: 0.4314 (m) REVERT: e 239 ARG cc_start: 0.8004 (mmt90) cc_final: 0.7299 (mtp85) REVERT: e 242 ARG cc_start: 0.8046 (ttm110) cc_final: 0.7715 (ttm110) REVERT: e 256 PHE cc_start: 0.8456 (m-80) cc_final: 0.7732 (m-80) REVERT: e 262 LYS cc_start: 0.8888 (mmtt) cc_final: 0.8382 (mmmt) REVERT: e 267 LEU cc_start: 0.9056 (tp) cc_final: 0.8558 (tt) REVERT: e 272 LEU cc_start: 0.8839 (mm) cc_final: 0.8526 (mm) REVERT: e 274 GLU cc_start: 0.6600 (mp0) cc_final: 0.6215 (mp0) REVERT: e 276 LYS cc_start: 0.8826 (tptm) cc_final: 0.8481 (tptm) REVERT: e 278 ARG cc_start: 0.8905 (mtt180) cc_final: 0.8451 (mtt180) REVERT: e 281 ILE cc_start: 0.8562 (mt) cc_final: 0.8182 (mt) REVERT: e 285 HIS cc_start: 0.7338 (m90) cc_final: 0.6457 (t-170) REVERT: e 290 THR cc_start: 0.9132 (m) cc_final: 0.8864 (m) REVERT: e 291 LEU cc_start: 0.8930 (tp) cc_final: 0.8072 (tp) REVERT: e 306 GLN cc_start: 0.7579 (pp30) cc_final: 0.7328 (pp30) REVERT: e 307 TRP cc_start: 0.8097 (m100) cc_final: 0.6843 (m100) REVERT: e 308 ILE cc_start: 0.9103 (tt) cc_final: 0.8663 (tt) REVERT: e 310 ARG cc_start: 0.7788 (mmp-170) cc_final: 0.7419 (mmp-170) REVERT: e 334 ARG cc_start: 0.8254 (mtm180) cc_final: 0.7880 (ptp-110) REVERT: e 355 TYR cc_start: 0.8189 (t80) cc_final: 0.7976 (t80) REVERT: e 376 MET cc_start: 0.8113 (ttp) cc_final: 0.7858 (ttp) REVERT: e 393 CYS cc_start: 0.8256 (m) cc_final: 0.7639 (t) REVERT: e 398 LYS cc_start: 0.9043 (ptmt) cc_final: 0.8479 (ptmt) REVERT: e 416 LYS cc_start: 0.8121 (mptt) cc_final: 0.7734 (mptt) outliers start: 6 outliers final: 1 residues processed: 1813 average time/residue: 0.2710 time to fit residues: 785.5711 Evaluate side-chains 1665 residues out of total 4722 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1663 time to evaluate : 1.599 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 548 random chunks: chunk 337 optimal weight: 20.0000 chunk 461 optimal weight: 0.0020 chunk 60 optimal weight: 9.9990 chunk 522 optimal weight: 6.9990 chunk 110 optimal weight: 0.8980 chunk 111 optimal weight: 1.9990 chunk 131 optimal weight: 0.7980 chunk 70 optimal weight: 4.9990 chunk 412 optimal weight: 6.9990 chunk 394 optimal weight: 0.3980 chunk 493 optimal weight: 9.9990 overall best weight: 0.8190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 28 HIS A 231 HIS ** A 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 118 HIS B 236 GLN ** C 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 253 ASN E 79 GLN E 100 ASN ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 134 ASN ** P 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 176 GLN Q 232 ASN R 147 GLN T 138 HIS T 176 GLN T 232 ASN a 73 GLN a 275 HIS ** b 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 213 HIS ** c 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 338 GLN d 8 GLN d 102 GLN d 114 HIS ** d 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 162 HIS ** d 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 181 HIS e 213 HIS ** e 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3662 r_free = 0.3662 target = 0.121391 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3278 r_free = 0.3278 target = 0.097096 restraints weight = 101421.671| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3332 r_free = 0.3332 target = 0.100623 restraints weight = 55715.555| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3369 r_free = 0.3369 target = 0.103103 restraints weight = 35511.310| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3395 r_free = 0.3395 target = 0.104824 restraints weight = 24802.623| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 20)----------------| | r_work = 0.3413 r_free = 0.3413 target = 0.106009 restraints weight = 18688.285| |-----------------------------------------------------------------------------| r_work (final): 0.3360 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7630 moved from start: 0.8635 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 42516 Z= 0.132 Angle : 0.757 18.227 57821 Z= 0.382 Chirality : 0.049 0.357 6227 Planarity : 0.006 0.114 7564 Dihedral : 6.689 80.353 6331 Min Nonbonded Distance : 2.358 Molprobity Statistics. All-atom Clashscore : 12.91 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.27 % Favored : 91.54 % Rotamer: Outliers : 0.16 % Allowed : 0.48 % Favored : 99.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.00 % Twisted Proline : 0.27 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.84 (0.11), residues: 5499 helix: -0.03 (0.24), residues: 522 sheet: -0.56 (0.14), residues: 1324 loop : -1.75 (0.10), residues: 3653 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG D 243 TYR 0.028 0.002 TYR c 360 PHE 0.022 0.001 PHE E 355 TRP 0.031 0.002 TRP C 241 HIS 0.014 0.001 HIS D 387 Details of bonding type rmsd/Z covalent geometry : bond 0.00298 / 0.13 (42430) covalent geometry : angle 0.73927 / 0.38 (57633) SS BOND : bond 0.00311 / 0.25 ( 70) SS BOND : angle 1.75132 / 1.35 ( 140) hydrogen bonds : bond 0.03375 / 2.60 ( 1226) hydrogen bonds : angle 5.60785 / 4.13 ( 3030) link_BETA1-4 : bond 0.02773 / 1.96 ( 8) link_BETA1-4 : angle 6.73430 / 5.27 ( 24) link_NAG-ASN : bond 0.00370 / 0.28 ( 8) link_NAG-ASN : angle 2.18804 / 1.77 ( 24) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12800.76 seconds wall clock time: 220 minutes 12.31 seconds (13212.31 seconds total)