Starting phenix.real_space_refine on Mon Aug 10 07:48:46 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9yaz_72743/08_2026/9yaz_72743.cif Found real_map, /net/cci-nas-00/data/ceres_data/9yaz_72743/08_2026/9yaz_72743.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9yaz_72743/08_2026/9yaz_72743.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9yaz_72743/08_2026/9yaz_72743.map" model { file = "/net/cci-nas-00/data/ceres_data/9yaz_72743/08_2026/9yaz_72743.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9yaz_72743/08_2026/9yaz_72743.cif" } resolution = 3.8 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= 0.016 sd= 0.088 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 270 5.16 5 C 27187 2.51 5 N 7428 2.21 5 O 8079 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 229 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: 42964 Number of models: 1 Model: "" Number of chains: 27 Chain: "1" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1704 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 215} Chain: "2" Number of atoms: 1684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1684 Classifications: {'peptide': 218} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 9, 'TRANS': 205} 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: "I" 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: 8.54, per 1000 atoms: 0.20 Number of scatterers: 42964 At special positions: 0 Unit cell: (218.12, 192.85, 198.17, 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 270 16.00 O 8079 8.00 N 7428 7.00 C 27187 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=74, symmetry=0 Simple disulfide: pdb=" SG CYS 1 22 " - pdb=" SG CYS 1 96 " distance=2.02 Simple disulfide: pdb=" SG CYS 1 105 " - pdb=" SG CYS 1 110 " distance=2.05 Simple disulfide: pdb=" SG CYS 2 23 " - pdb=" SG CYS 2 94 " distance=2.04 Simple disulfide: pdb=" SG CYS 2 140 " - pdb=" SG CYS 2 200 " distance=2.02 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=2.02 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=2.02 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=2.04 Simple disulfide: pdb=" SG CYS B 302 " - pdb=" SG CYS B 377 " distance=2.02 Simple disulfide: pdb=" SG CYS B 307 " - pdb=" SG CYS B 381 " distance=2.03 Simple disulfide: pdb=" SG CYS B 329 " - pdb=" SG CYS B 371 " distance=2.03 Simple disulfide: pdb=" SG CYS C 49 " - pdb=" SG CYS C 114 " distance=2.04 Simple disulfide: pdb=" SG CYS C 62 " - pdb=" SG CYS C 94 " distance=2.05 Simple disulfide: pdb=" SG CYS C 63 " - pdb=" SG CYS C 96 " distance=2.03 Simple disulfide: pdb=" SG CYS C 68 " - pdb=" SG CYS C 78 " distance=2.00 Simple disulfide: pdb=" SG CYS C 260 " - pdb=" SG CYS C 272 " distance=2.03 Simple disulfide: pdb=" SG CYS C 302 " - pdb=" SG CYS C 377 " distance=2.01 Simple disulfide: pdb=" SG CYS C 307 " - pdb=" SG CYS C 381 " distance=2.00 Simple disulfide: pdb=" SG CYS C 329 " - pdb=" SG CYS C 371 " distance=2.02 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=2.04 Simple disulfide: pdb=" SG CYS D 68 " - pdb=" SG CYS D 78 " distance=2.02 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=2.03 Simple disulfide: pdb=" SG CYS D 307 " - pdb=" SG CYS D 381 " distance=2.04 Simple disulfide: pdb=" SG CYS D 329 " - pdb=" SG CYS D 371 " distance=2.03 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=2.02 Simple disulfide: pdb=" SG CYS E 63 " - pdb=" SG CYS E 96 " distance=2.03 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=2.04 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=2.03 Simple disulfide: pdb=" SG CYS E 329 " - pdb=" SG CYS E 371 " distance=2.04 Simple disulfide: pdb=" SG CYS a 19 " - pdb=" SG CYS a 122 " distance=2.02 Simple disulfide: pdb=" SG CYS a 22 " - pdb=" SG CYS a 27 " distance=2.03 Simple disulfide: pdb=" SG CYS a 89 " - pdb=" SG CYS a 103 " distance=2.02 Simple disulfide: pdb=" SG CYS a 150 " - pdb=" SG CYS a 263 " distance=2.03 Simple disulfide: pdb=" SG CYS a 199 " - pdb=" SG CYS a 223 " distance=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS b 150 " - pdb=" SG CYS b 263 " distance=2.03 Simple disulfide: pdb=" SG CYS b 199 " - pdb=" SG CYS b 223 " distance=2.03 Simple disulfide: pdb=" SG CYS b 201 " - pdb=" SG CYS b 217 " distance=2.02 Simple disulfide: pdb=" SG CYS 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS d 89 " - pdb=" SG CYS d 103 " distance=2.03 Simple disulfide: pdb=" SG CYS d 150 " - pdb=" SG CYS d 263 " distance=2.03 Simple disulfide: pdb=" SG CYS d 199 " - pdb=" SG CYS d 223 " distance=2.04 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=2.03 Simple disulfide: pdb=" SG CYS e 150 " - pdb=" SG CYS e 263 " distance=2.05 Simple disulfide: pdb=" SG CYS e 199 " - pdb=" SG CYS e 223 " distance=2.04 Simple disulfide: pdb=" SG CYS e 201 " - pdb=" SG CYS e 217 " distance=2.05 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, 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 I 1 " - " NAG I 2 " " NAG I 2 " - " BMA I 3 " NAG-ASN " NAG D 501 " - " ASN D 134 " " NAG H 1 " - " ASN C 134 " " NAG a 501 " - " ASN a 315 " " NAG b 501 " - " ASN b 315 " " NAG c 501 " - " ASN c 315 " " NAG e 501 " - " ASN e 315 " Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 3.01 Conformation dependent library (CDL) restraints added in 1.4 seconds 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10220 Finding SS restraints... Secondary structure from input PDB file: 82 helices and 142 sheets defined 12.4% alpha, 27.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.66 Creating SS restraints... Processing helix chain '1' and resid 53 through 56 Processing helix chain '1' and resid 87 through 91 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 202 through 204 No H-bonds generated for 'chain '1' and resid 202 through 204' Processing helix chain '2' and resid 85 through 89 removed outlier: 3.598A pdb=" N VAL 2 89 " --> pdb=" O ALA 2 86 " (cutoff:3.500A) Processing helix chain '2' and resid 127 through 133 removed outlier: 3.868A pdb=" N LEU 2 131 " --> pdb=" O SER 2 127 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N SER 2 133 " --> pdb=" O GLU 2 129 " (cutoff:3.500A) Processing helix chain '2' and resid 189 through 193 Processing helix chain 'A' and resid 112 through 116 Processing helix chain 'A' and resid 225 through 229 removed outlier: 4.193A pdb=" N GLY A 228 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 255 Processing helix chain 'A' and resid 407 through 428 removed outlier: 3.648A 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: 4.404A 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: 4.038A 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: 3.633A 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 96 through 99 Processing helix chain 'C' and resid 112 through 116 Processing helix chain 'C' and resid 239 through 243 Processing helix chain 'C' and resid 251 through 255 Processing helix chain 'C' and resid 284 through 288 Processing helix chain 'C' and resid 292 through 294 No H-bonds generated for 'chain 'C' and resid 292 through 294' Processing helix chain 'C' and resid 397 through 402 removed outlier: 3.788A pdb=" N THR C 400 " --> pdb=" O GLU C 397 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 428 removed outlier: 3.908A pdb=" N VAL C 413 " --> pdb=" O SER C 409 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N LEU C 414 " --> pdb=" O TRP C 410 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VAL C 415 " --> pdb=" O LEU C 411 " (cutoff:3.500A) Processing helix chain 'C' and resid 432 through 436 Processing helix chain 'D' and resid 112 through 116 removed outlier: 3.539A 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: 4.328A pdb=" N SER D 401 " --> pdb=" O GLU D 397 " (cutoff:3.500A) Processing helix chain 'D' and resid 410 through 428 removed outlier: 4.296A pdb=" N LEU D 414 " --> pdb=" O TRP D 410 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ILE D 422 " --> pdb=" O THR D 418 " (cutoff:3.500A) Processing helix chain 'D' and resid 430 through 435 removed outlier: 3.788A 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: 3.633A pdb=" N TRP E 408 " --> pdb=" O SER E 404 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N TRP E 410 " --> pdb=" O THR E 406 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N VAL E 413 " --> pdb=" O SER E 409 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N LEU E 414 " --> pdb=" O TRP E 410 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N VAL E 415 " --> pdb=" O LEU E 411 " (cutoff:3.500A) Processing helix chain 'E' and resid 431 through 436 Processing helix chain 'P' and resid 105 through 111 removed outlier: 3.611A 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: 4.656A pdb=" N LEU Q 108 " --> pdb=" O MET Q 104 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER Q 110 " --> pdb=" O MET Q 106 " (cutoff:3.500A) Processing helix chain 'Q' and resid 145 through 150 removed outlier: 3.679A pdb=" N ALA Q 150 " --> pdb=" O GLU Q 146 " (cutoff:3.500A) Processing helix chain 'Q' and resid 167 through 171 Processing helix chain '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: 4.539A pdb=" N LEU S 108 " --> pdb=" O MET S 104 " (cutoff:3.500A) removed outlier: 3.609A 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 'T' and resid 103 through 111 removed outlier: 4.535A pdb=" N LEU T 108 " --> pdb=" O MET T 104 " (cutoff:3.500A) removed outlier: 3.601A 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: 3.798A pdb=" N TYR a 356 " --> pdb=" O VAL a 352 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TYR a 360 " --> pdb=" O TYR a 356 " (cutoff:3.500A) Processing helix chain 'a' and resid 360 through 392 removed outlier: 4.382A pdb=" N ILE a 366 " --> pdb=" O LEU a 362 " (cutoff:3.500A) Processing helix chain 'a' and resid 393 through 399 removed outlier: 3.921A pdb=" N TYR a 397 " --> pdb=" O CYS a 393 " (cutoff:3.500A) Processing helix chain 'a' and resid 406 through 411 removed outlier: 3.748A 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: 3.516A pdb=" N TYR b 356 " --> pdb=" O VAL b 352 " (cutoff:3.500A) Processing helix chain 'b' and resid 362 through 392 removed outlier: 3.821A pdb=" N CYS b 369 " --> pdb=" O ILE b 365 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU b 392 " --> pdb=" O ARG b 388 " (cutoff:3.500A) Processing helix chain 'b' and resid 396 through 400 removed outlier: 3.716A pdb=" N LEU b 399 " --> pdb=" O PRO b 396 " (cutoff:3.500A) Processing helix chain 'b' and resid 407 through 413 Processing helix chain 'c' and resid 1 through 6 Processing helix chain 'c' and resid 8 through 12 removed outlier: 3.550A pdb=" N ALA c 12 " --> pdb=" O TYR c 9 " (cutoff:3.500A) Processing helix chain 'c' and resid 219 through 221 No H-bonds generated for 'chain 'c' and resid 219 through 221' Processing helix chain 'c' and resid 352 through 360 Processing helix chain 'c' and resid 360 through 392 removed outlier: 4.683A pdb=" N ILE c 365 " --> pdb=" O PRO c 361 " (cutoff:3.500A) removed outlier: 4.780A 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: 3.899A 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: 3.613A pdb=" N TYR d 9 " --> pdb=" O HIS d 5 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYS d 10 " --> pdb=" O PHE d 6 " (cutoff:3.500A) removed outlier: 3.536A 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 'e' and resid 5 through 12 Processing helix chain 'e' and resid 352 through 360 removed outlier: 3.579A pdb=" N TYR e 360 " --> pdb=" O TYR e 356 " (cutoff:3.500A) Processing helix chain 'e' and resid 360 through 392 removed outlier: 3.982A pdb=" N ILE e 365 " --> pdb=" O PRO e 361 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N ILE e 366 " --> pdb=" O LEU e 362 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU e 392 " --> pdb=" O ARG e 388 " (cutoff:3.500A) Processing helix chain 'e' and resid 393 through 400 removed outlier: 4.182A pdb=" N TYR e 397 " --> pdb=" O CYS e 393 " (cutoff:3.500A) Processing helix chain 'e' and resid 405 through 411 removed outlier: 3.819A 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 6 Processing sheet with id=AA2, first strand: chain '1' and resid 10 through 12 removed outlier: 6.439A pdb=" N ARG 1 38 " --> pdb=" O TRP 1 47 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TRP 1 47 " --> pdb=" O ARG 1 38 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 104 through 105 Processing sheet with id=AA4, first strand: chain '1' and resid 135 through 139 removed outlier: 4.010A pdb=" N GLY 1 154 " --> pdb=" O LEU 1 139 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '1' and resid 135 through 139 removed outlier: 4.010A pdb=" N GLY 1 154 " --> pdb=" O LEU 1 139 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '1' and resid 165 through 169 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: 3.787A pdb=" N GLY 2 90 " --> pdb=" O LEU 2 110 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N LEU 2 43 " --> pdb=" O LEU 2 52 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N LEU 2 52 " --> pdb=" O LEU 2 43 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '2' and resid 10 through 13 removed outlier: 3.787A pdb=" N GLY 2 90 " --> pdb=" O LEU 2 110 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR 2 103 " --> pdb=" O GLN 2 96 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '2' and resid 120 through 124 removed outlier: 4.142A pdb=" N PHE 2 124 " --> pdb=" O VAL 2 139 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N VAL 2 139 " --> pdb=" O PHE 2 124 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N TYR 2 179 " --> pdb=" O ASN 2 144 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '2' and resid 159 through 161 removed outlier: 4.796A pdb=" N TRP 2 154 " --> pdb=" O GLN 2 161 " (cutoff:3.500A) 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: 3.521A 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: 6.552A pdb=" N MET A 132 " --> pdb=" O VAL A 34 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N THR A 36 " --> pdb=" O GLN A 130 " (cutoff:3.500A) removed outlier: 6.801A 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: 5.991A pdb=" N LEU A 44 " --> pdb=" O LYS A 123 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N LYS A 123 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 3.843A 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: 6.397A pdb=" N CYS A 302 " --> pdb=" O ALA A 320 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ALA A 320 " --> pdb=" O CYS A 302 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N ILE A 304 " --> pdb=" O THR A 318 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THR A 318 " --> pdb=" O ILE A 304 " (cutoff:3.500A) removed outlier: 3.663A 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: 3.910A pdb=" N VAL B 34 " --> pdb=" O MET B 132 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N MET B 132 " --> pdb=" O VAL B 34 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N THR B 36 " --> pdb=" O GLN B 130 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N GLN B 130 " --> pdb=" O THR B 36 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 42 through 48 removed outlier: 7.106A pdb=" N ALA B 121 " --> pdb=" O GLU B 45 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE B 47 " --> pdb=" O ALA B 119 " (cutoff:3.500A) removed outlier: 6.642A 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 removed outlier: 4.089A pdb=" N ALA B 263 " --> pdb=" O ARG B 268 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ARG B 268 " --> pdb=" O ALA B 263 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 302 through 307 removed outlier: 7.484A 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: 3.631A pdb=" N GLY B 327 " --> pdb=" O LEU B 347 " (cutoff:3.500A) removed outlier: 3.562A 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 3 through 8 Processing sheet with id=AD9, first strand: chain 'C' and resid 18 through 19 Processing sheet with id=AE1, first strand: chain 'C' and resid 24 through 25 removed outlier: 4.696A pdb=" N THR C 289 " --> pdb=" O ALA C 25 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 32 through 37 removed outlier: 6.710A pdb=" N MET C 132 " --> pdb=" O VAL C 34 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N THR C 36 " --> pdb=" O GLN C 130 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLN C 130 " --> pdb=" O THR C 36 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 41 through 47 removed outlier: 7.224A pdb=" N ALA C 121 " --> pdb=" O GLU C 45 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 51 through 54 removed outlier: 3.513A pdb=" N SER C 104 " --> pdb=" O GLN C 79 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLN C 79 " --> pdb=" O SER C 104 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 87 through 88 Processing sheet with id=AE6, first strand: chain 'C' and resid 204 through 205 Processing sheet with id=AE7, first strand: chain 'C' and resid 221 through 222 Processing sheet with id=AE8, first strand: chain 'C' and resid 261 through 263 Processing sheet with id=AE9, first strand: chain 'C' and resid 301 through 307 removed outlier: 6.978A pdb=" N ILE C 316 " --> pdb=" O THR C 305 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N VAL C 319 " --> pdb=" O PHE C 353 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 344 through 347 Processing sheet with id=AF2, first strand: chain 'D' and resid 3 through 8 Processing sheet with id=AF3, 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) removed outlier: 3.951A pdb=" N ARG D 143 " --> pdb=" O ILE D 135 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'D' and resid 36 through 37 Processing sheet with id=AF5, first strand: chain 'D' and resid 44 through 48 removed outlier: 7.275A pdb=" N ALA D 121 " --> pdb=" O GLU D 45 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N ILE D 47 " --> pdb=" O ALA D 119 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ALA D 119 " --> pdb=" O ILE D 47 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'D' and resid 51 through 52 Processing sheet with id=AF7, first strand: chain 'D' and resid 59 through 61 Processing sheet with id=AF8, first strand: chain 'D' and resid 204 through 205 Processing sheet with id=AF9, first strand: chain 'D' and resid 221 through 222 Processing sheet with id=AG1, first strand: chain 'D' and resid 261 through 262 Processing sheet with id=AG2, first strand: chain 'D' and resid 301 through 306 removed outlier: 3.675A pdb=" N GLU D 301 " --> pdb=" O ALA D 320 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N ILE D 316 " --> pdb=" O THR D 305 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ALA D 317 " --> pdb=" O PHE D 355 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N PHE D 355 " --> pdb=" O ALA D 317 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'D' and resid 344 through 347 Processing sheet with id=AG4, first strand: chain 'D' and resid 365 through 367 removed outlier: 3.666A pdb=" N PHE D 366 " --> pdb=" O CYS D 377 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'E' and resid 2 through 8 removed outlier: 3.596A pdb=" N ILE E 281 " --> pdb=" O HIS E 3 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'E' and resid 15 through 19 removed outlier: 5.621A pdb=" N LEU E 33 " --> pdb=" O ASN E 134 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N ASN E 134 " --> pdb=" O LEU E 33 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ASN E 35 " --> pdb=" O MET E 132 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'E' and resid 41 through 48 removed outlier: 7.104A pdb=" N ALA E 121 " --> pdb=" O GLU E 45 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE E 47 " --> pdb=" O ALA E 119 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ALA E 119 " --> pdb=" O ILE E 47 " (cutoff:3.500A) 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 51 through 54 Processing sheet with id=AH1, first strand: chain 'E' and resid 204 through 205 Processing sheet with id=AH2, first strand: chain 'E' and resid 221 through 222 Processing sheet with id=AH3, first strand: chain 'E' and resid 261 through 263 removed outlier: 4.246A pdb=" N ARG E 268 " --> pdb=" O ALA E 263 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'E' and resid 301 through 306 removed outlier: 3.730A pdb=" N GLU E 301 " --> pdb=" O ALA E 320 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N ILE E 316 " --> pdb=" O THR E 305 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA E 317 " --> pdb=" O PHE E 355 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'E' and resid 344 through 347 removed outlier: 3.685A pdb=" N VAL E 345 " --> pdb=" O CYS E 329 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N PHE E 366 " --> pdb=" O CYS E 377 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'P' and resid 132 through 133 removed outlier: 5.131A pdb=" N VAL P 122 " --> pdb=" O LEU P 118 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N LEU P 118 " --> pdb=" O VAL P 122 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLY P 124 " --> pdb=" O ILE P 116 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'P' and resid 186 through 188 Processing sheet with id=AH8, first strand: chain 'P' and resid 200 through 203 removed outlier: 4.320A pdb=" N PHE P 200 " --> pdb=" O LEU P 239 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ARG P 236 " --> pdb=" O GLU P 233 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'P' and resid 215 through 217 removed outlier: 4.074A pdb=" N ALA P 225 " --> pdb=" O ILE P 216 " (cutoff:3.500A) removed outlier: 8.864A pdb=" N VAL P 224 " --> pdb=" O TRP P 244 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N TRP P 244 " --> pdb=" O VAL P 224 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N SER P 240 " --> pdb=" O LEU P 228 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'Q' and resid 121 through 126 removed outlier: 5.300A pdb=" N VAL Q 122 " --> pdb=" O LEU Q 118 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N LEU Q 118 " --> pdb=" O VAL Q 122 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'Q' and resid 135 through 136 removed outlier: 4.070A pdb=" N LYS Q 135 " --> pdb=" O GLU Q 162 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'Q' and resid 186 through 188 Processing sheet with id=AI4, first strand: chain 'Q' and resid 201 through 203 Processing sheet with id=AI5, first strand: chain 'Q' and resid 215 through 217 removed outlier: 6.704A pdb=" N ILE Q 216 " --> pdb=" O VAL Q 224 " (cutoff:3.500A) removed outlier: 8.743A pdb=" N VAL Q 224 " --> pdb=" O TRP Q 244 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N TRP Q 244 " --> pdb=" O VAL Q 224 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'R' and resid 121 through 127 removed outlier: 5.318A pdb=" N VAL R 122 " --> pdb=" O LEU R 118 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N LEU R 118 " --> pdb=" O VAL R 122 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY R 124 " --> pdb=" O ILE R 116 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'R' and resid 135 through 136 removed outlier: 3.626A pdb=" N LEU R 161 " --> pdb=" O ALA R 156 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'R' and resid 184 through 188 removed outlier: 3.833A pdb=" N GLY R 184 " --> pdb=" O TYR R 195 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'R' and resid 200 through 203 removed outlier: 4.101A pdb=" N PHE R 200 " --> pdb=" O LEU R 239 " (cutoff:3.500A) removed outlier: 7.566A pdb=" N ARG R 236 " --> pdb=" O ASN R 232 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N ASN R 232 " --> pdb=" O ARG R 236 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N ALA R 238 " --> pdb=" O GLY R 230 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N GLY R 230 " --> pdb=" O ALA R 238 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N SER R 240 " --> pdb=" O LEU R 228 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N TRP R 244 " --> pdb=" O VAL R 224 " (cutoff:3.500A) removed outlier: 8.773A pdb=" N VAL R 224 " --> pdb=" O TRP R 244 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA R 225 " --> pdb=" O ILE R 216 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'R' and resid 200 through 203 removed outlier: 4.101A pdb=" N PHE R 200 " --> pdb=" O LEU R 239 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL R 249 " --> pdb=" O ASN R 245 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'S' and resid 132 through 134 removed outlier: 3.905A pdb=" N CYS S 127 " --> pdb=" O PHE S 134 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N VAL S 122 " --> pdb=" O LEU S 118 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU S 118 " --> pdb=" O VAL S 122 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N GLY S 124 " --> pdb=" O ILE S 116 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'S' and resid 155 through 156 Processing sheet with id=AJ4, first strand: chain 'S' and resid 186 through 188 Processing sheet with id=AJ5, first strand: chain 'S' and resid 200 through 202 removed outlier: 4.132A pdb=" N PHE S 200 " --> pdb=" O LEU S 239 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'S' and resid 215 through 217 removed outlier: 4.216A pdb=" N ALA S 225 " --> pdb=" O ILE S 216 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N VAL S 224 " --> pdb=" O TRP S 244 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N TRP S 244 " --> pdb=" O VAL S 224 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'T' and resid 132 through 134 removed outlier: 4.024A pdb=" N VAL T 129 " --> pdb=" O ARG T 132 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N CYS T 127 " --> pdb=" O PHE T 134 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N VAL T 122 " --> pdb=" O LEU T 118 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N LEU T 118 " --> pdb=" O VAL T 122 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLY T 124 " --> pdb=" O ILE T 116 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'T' and resid 186 through 188 Processing sheet with id=AJ9, first strand: chain 'T' and resid 200 through 202 removed outlier: 4.289A pdb=" N PHE T 200 " --> pdb=" O LEU T 239 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'T' and resid 215 through 217 removed outlier: 4.116A pdb=" N ALA T 225 " --> pdb=" O ILE T 216 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N VAL T 224 " --> pdb=" O TRP T 244 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N TRP T 244 " --> pdb=" O VAL T 224 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'a' and resid 17 through 22 removed outlier: 4.218A pdb=" N ASN a 21 " --> pdb=" O SER a 25 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N SER a 25 " --> pdb=" O ASN a 21 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'a' and resid 72 through 77 removed outlier: 3.627A pdb=" N PHE a 67 " --> pdb=" O LYS a 74 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE a 76 " --> pdb=" O MET a 65 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N MET a 68 " --> pdb=" O SER a 50 " (cutoff:3.500A) removed outlier: 10.263A pdb=" N SER a 50 " --> pdb=" O MET a 68 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N TYR a 97 " --> pdb=" O THR a 49 " (cutoff:3.500A) removed outlier: 9.075A pdb=" N ALA a 51 " --> pdb=" O HIS a 95 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N HIS a 95 " --> pdb=" O ALA a 51 " (cutoff:3.500A) removed outlier: 9.410A pdb=" N PHE a 53 " --> pdb=" O SER a 93 " (cutoff:3.500A) removed outlier: 11.730A pdb=" N SER a 93 " --> pdb=" O PHE a 53 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'a' and resid 82 through 84 removed outlier: 3.904A pdb=" N THR a 108 " --> pdb=" O HIS a 126 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N HIS a 126 " --> pdb=" O THR a 108 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N THR a 110 " --> pdb=" O VAL a 124 " (cutoff:3.500A) removed outlier: 7.708A pdb=" N VAL a 124 " --> pdb=" O THR a 110 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N GLY a 112 " --> pdb=" O CYS a 122 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N CYS a 122 " --> pdb=" O GLY a 112 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'a' and resid 146 through 149 Processing sheet with id=AK6, first strand: chain 'a' and resid 152 through 153 Processing sheet with id=AK7, first strand: chain 'a' and resid 234 through 235 Processing sheet with id=AK8, first strand: chain 'a' and resid 179 through 180 Processing sheet with id=AK9, first strand: chain 'a' and resid 194 through 195 removed outlier: 4.167A pdb=" N GLN a 194 " --> pdb=" O ILE a 228 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'a' and resid 198 through 199 removed outlier: 3.679A pdb=" N TYR a 198 " --> pdb=" O ARG a 224 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'a' and resid 272 through 276 removed outlier: 3.705A pdb=" N ILE a 281 " --> pdb=" O GLU a 274 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'a' and resid 306 through 308 removed outlier: 3.860A pdb=" N GLN a 306 " --> pdb=" O LEU a 292 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU a 292 " --> pdb=" O GLN a 306 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'b' and resid 17 through 22 removed outlier: 4.454A pdb=" N ASN b 21 " --> pdb=" O SER b 25 " (cutoff:3.500A) removed outlier: 5.697A pdb=" N SER b 25 " --> pdb=" O ASN b 21 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'b' and resid 44 through 53 removed outlier: 4.876A pdb=" N TYR b 97 " --> pdb=" O THR b 49 " (cutoff:3.500A) removed outlier: 9.316A pdb=" N ALA b 51 " --> pdb=" O HIS b 95 " (cutoff:3.500A) removed outlier: 7.948A pdb=" N HIS b 95 " --> pdb=" O ALA b 51 " (cutoff:3.500A) removed outlier: 9.880A pdb=" N PHE b 53 " --> pdb=" O SER b 93 " (cutoff:3.500A) removed outlier: 11.298A pdb=" N SER b 93 " --> pdb=" O PHE b 53 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'b' and resid 65 through 69 Processing sheet with id=AL7, first strand: chain 'b' and resid 82 through 84 removed outlier: 4.807A pdb=" N ASP b 107 " --> pdb=" O HIS b 126 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'b' and resid 146 through 153 Processing sheet with id=AL9, first strand: chain 'b' and resid 166 through 167 Processing sheet with id=AM1, first strand: chain 'b' and resid 172 through 173 removed outlier: 3.670A pdb=" N GLN b 194 " --> pdb=" O ILE b 228 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'b' and resid 178 through 180 Processing sheet with id=AM3, first strand: chain 'b' and resid 275 through 276 Processing sheet with id=AM4, first strand: chain 'b' and resid 304 through 308 removed outlier: 3.665A pdb=" N THR b 304 " --> pdb=" O THR b 294 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'c' and resid 17 through 19 removed outlier: 3.501A pdb=" N ALA c 17 " --> pdb=" O SER c 29 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'c' and resid 33 through 37 removed outlier: 8.758A pdb=" N ILE c 33 " --> pdb=" O SER c 50 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N SER c 50 " --> pdb=" O ILE c 33 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N GLU c 35 " --> pdb=" O GLN c 48 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN c 48 " --> pdb=" O GLU c 35 " (cutoff:3.500A) removed outlier: 10.201A pdb=" N SER c 50 " --> pdb=" O MET c 68 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N MET c 68 " --> pdb=" O SER c 50 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N PHE c 67 " --> pdb=" O LYS c 74 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N THR c 72 " --> pdb=" O ASN c 69 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'c' and resid 33 through 37 removed outlier: 8.758A pdb=" N ILE c 33 " --> pdb=" O SER c 50 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N SER c 50 " --> pdb=" O ILE c 33 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N GLU c 35 " --> pdb=" O GLN c 48 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN c 48 " --> pdb=" O GLU c 35 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILE c 47 " --> pdb=" O ILE c 99 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N TYR c 97 " --> pdb=" O THR c 49 " (cutoff:3.500A) removed outlier: 9.472A pdb=" N ALA c 51 " --> pdb=" O HIS c 95 " (cutoff:3.500A) removed outlier: 8.386A pdb=" N HIS c 95 " --> pdb=" O ALA c 51 " (cutoff:3.500A) removed outlier: 9.348A pdb=" N PHE c 53 " --> pdb=" O SER c 93 " (cutoff:3.500A) removed outlier: 11.305A pdb=" N SER c 93 " --> pdb=" O PHE c 53 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'c' and resid 82 through 84 removed outlier: 4.189A pdb=" N ASP c 107 " --> pdb=" O HIS c 126 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'c' and resid 146 through 153 Processing sheet with id=AN1, first strand: chain 'c' and resid 163 through 164 Processing sheet with id=AN2, first strand: chain 'c' and resid 166 through 167 Processing sheet with id=AN3, first strand: chain 'c' and resid 172 through 173 Processing sheet with id=AN4, first strand: chain 'c' and resid 178 through 180 Processing sheet with id=AN5, first strand: chain 'c' and resid 272 through 276 Processing sheet with id=AN6, first strand: chain 'c' and resid 304 through 308 Processing sheet with id=AN7, first strand: chain 'd' and resid 17 through 22 removed outlier: 4.079A pdb=" N ASN d 21 " --> pdb=" O SER d 25 " (cutoff:3.500A) removed outlier: 5.591A pdb=" N SER d 25 " --> pdb=" O ASN d 21 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'd' and resid 33 through 37 removed outlier: 3.561A pdb=" N GLN d 48 " --> pdb=" O GLU d 34 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N VAL d 36 " --> pdb=" O ARG d 46 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N ARG d 46 " --> pdb=" O VAL d 36 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N TYR d 97 " --> pdb=" O THR d 49 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N ALA d 51 " --> pdb=" O HIS d 95 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N HIS d 95 " --> pdb=" O ALA d 51 " (cutoff:3.500A) removed outlier: 9.680A pdb=" N PHE d 53 " --> pdb=" O SER d 93 " (cutoff:3.500A) removed outlier: 11.034A pdb=" N SER d 93 " --> pdb=" O PHE d 53 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'd' and resid 64 through 67 Processing sheet with id=AO1, first strand: chain 'd' and resid 82 through 84 removed outlier: 4.647A pdb=" N ASP d 107 " --> pdb=" O HIS d 126 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N HIS d 126 " --> pdb=" O ASP d 107 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'd' and resid 147 through 153 Processing sheet with id=AO3, first strand: chain 'd' and resid 163 through 164 Processing sheet with id=AO4, first strand: chain 'd' and resid 197 through 198 removed outlier: 4.020A pdb=" N TYR d 198 " --> pdb=" O ARG d 224 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'd' and resid 272 through 273 Processing sheet with id=AO6, first strand: chain 'd' and resid 304 through 308 removed outlier: 3.623A pdb=" N GLN d 306 " --> pdb=" O LEU d 292 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ARG d 295 " --> pdb=" O GLU d 324 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'd' and resid 410 through 411 Processing sheet with id=AO8, first strand: chain 'e' and resid 17 through 22 removed outlier: 3.866A pdb=" N CYS e 27 " --> pdb=" O CYS e 19 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N ASN e 21 " --> pdb=" O SER e 25 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N SER e 25 " --> pdb=" O ASN e 21 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'e' and resid 44 through 45 removed outlier: 10.660A pdb=" N SER e 93 " --> pdb=" O PHE e 53 " (cutoff:3.500A) removed outlier: 9.203A pdb=" N PHE e 53 " --> pdb=" O SER e 93 " (cutoff:3.500A) removed outlier: 7.565A pdb=" N HIS e 95 " --> pdb=" O ALA e 51 " (cutoff:3.500A) removed outlier: 9.339A pdb=" N ALA e 51 " --> pdb=" O HIS e 95 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N TYR e 97 " --> pdb=" O THR e 49 " (cutoff:3.500A) removed outlier: 11.762A pdb=" N SER e 50 " --> pdb=" O MET e 68 " (cutoff:3.500A) removed outlier: 8.311A pdb=" N MET e 68 " --> pdb=" O SER e 50 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N MET e 52 " --> pdb=" O SER e 66 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'e' and resid 82 through 84 Processing sheet with id=AP2, first strand: chain 'e' and resid 146 through 153 Processing sheet with id=AP3, first strand: chain 'e' and resid 234 through 235 Processing sheet with id=AP4, first strand: chain 'e' and resid 172 through 173 removed outlier: 4.231A pdb=" N GLN e 194 " --> pdb=" O ILE e 228 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'e' and resid 178 through 179 removed outlier: 3.560A pdb=" N SER e 179 " --> pdb=" O LYS e 186 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'e' and resid 272 through 276 removed outlier: 3.817A pdb=" N THR e 279 " --> pdb=" O LYS e 276 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL e 314 " --> pdb=" O LEU e 282 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'e' and resid 304 through 308 1268 hydrogen bonds defined for protein. 3048 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 10.31 Time building geometry restraints manager: 4.25 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 7818 1.32 - 1.46: 13169 1.46 - 1.59: 22775 1.59 - 1.72: 0 1.72 - 1.86: 339 Bond restraints: 44101 Sorted by residual: bond pdb=" CG GLN A 223 " pdb=" CD GLN A 223 " ideal model delta sigma weight residual 1.516 1.402 0.114 2.50e-02 1.60e+03 2.07e+01 bond pdb=" CZ ARG C 21 " pdb=" NH2 ARG C 21 " ideal model delta sigma weight residual 1.330 1.272 0.058 1.30e-02 5.92e+03 2.01e+01 bond pdb=" N LYS a 416 " pdb=" CA LYS a 416 " ideal model delta sigma weight residual 1.458 1.491 -0.033 7.40e-03 1.83e+04 2.01e+01 bond pdb=" CB THR C 296 " pdb=" OG1 THR C 296 " ideal model delta sigma weight residual 1.433 1.363 0.070 1.60e-02 3.91e+03 1.90e+01 bond pdb=" N PHE 2 124 " pdb=" CA PHE 2 124 " ideal model delta sigma weight residual 1.456 1.491 -0.036 8.70e-03 1.32e+04 1.71e+01 ... (remaining 44096 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.99: 57686 2.99 - 5.98: 2279 5.98 - 8.97: 135 8.97 - 11.96: 10 11.96 - 14.95: 2 Bond angle restraints: 60112 Sorted by residual: angle pdb=" N PRO 1 228 " pdb=" CA PRO 1 228 " pdb=" C PRO 1 228 " ideal model delta sigma weight residual 114.20 121.00 -6.80 1.20e+00 6.94e-01 3.21e+01 angle pdb=" CA PHE 1 181 " pdb=" CB PHE 1 181 " pdb=" CG PHE 1 181 " ideal model delta sigma weight residual 113.80 108.22 5.58 1.00e+00 1.00e+00 3.12e+01 angle pdb=" N THR C 101 " pdb=" CA THR C 101 " pdb=" C THR C 101 " ideal model delta sigma weight residual 108.99 117.74 -8.75 1.57e+00 4.06e-01 3.11e+01 angle pdb=" CA THR C 296 " pdb=" CB THR C 296 " pdb=" OG1 THR C 296 " ideal model delta sigma weight residual 109.60 101.27 8.33 1.50e+00 4.44e-01 3.09e+01 angle pdb=" CA HIS e 120 " pdb=" CB HIS e 120 " pdb=" CG HIS e 120 " ideal model delta sigma weight residual 113.80 108.27 5.53 1.00e+00 1.00e+00 3.05e+01 ... (remaining 60107 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.11: 25080 21.11 - 42.22: 1296 42.22 - 63.33: 244 63.33 - 84.44: 51 84.44 - 105.55: 24 Dihedral angle restraints: 26695 sinusoidal: 10723 harmonic: 15972 Sorted by residual: dihedral pdb=" CB CYS 1 105 " pdb=" SG CYS 1 105 " pdb=" SG CYS 1 110 " pdb=" CB CYS 1 110 " ideal model delta sinusoidal sigma weight residual 93.00 167.67 -74.67 1 1.00e+01 1.00e-02 7.06e+01 dihedral pdb=" CA HIS C 387 " pdb=" C HIS C 387 " pdb=" N ILE C 388 " pdb=" CA ILE C 388 " ideal model delta harmonic sigma weight residual -180.00 -150.30 -29.70 0 5.00e+00 4.00e-02 3.53e+01 dihedral pdb=" CA TYR D 391 " pdb=" C TYR D 391 " pdb=" N PRO D 392 " pdb=" CA PRO D 392 " ideal model delta harmonic sigma weight residual -180.00 -150.50 -29.50 0 5.00e+00 4.00e-02 3.48e+01 ... (remaining 26692 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.163: 6524 0.163 - 0.326: 220 0.326 - 0.490: 11 0.490 - 0.653: 3 0.653 - 0.816: 4 Chirality restraints: 6762 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 -1.58 -0.82 2.00e-02 2.50e+03 1.66e+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 -1.59 -0.81 2.00e-02 2.50e+03 1.66e+03 chirality pdb=" C1 BMA I 3 " pdb=" O4 NAG I 2 " pdb=" C2 BMA I 3 " pdb=" O5 BMA I 3 " both_signs ideal model delta sigma weight residual False -2.40 -1.59 -0.81 2.00e-02 2.50e+03 1.65e+03 ... (remaining 6759 not shown) Planarity restraints: 7728 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG I 2 " -0.214 2.00e-02 2.50e+03 1.81e-01 4.10e+02 pdb=" C7 NAG I 2 " 0.049 2.00e-02 2.50e+03 pdb=" C8 NAG I 2 " -0.145 2.00e-02 2.50e+03 pdb=" N2 NAG I 2 " 0.307 2.00e-02 2.50e+03 pdb=" O7 NAG I 2 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG F 2 " -0.214 2.00e-02 2.50e+03 1.81e-01 4.09e+02 pdb=" C7 NAG F 2 " 0.049 2.00e-02 2.50e+03 pdb=" C8 NAG F 2 " -0.145 2.00e-02 2.50e+03 pdb=" N2 NAG F 2 " 0.307 2.00e-02 2.50e+03 pdb=" O7 NAG F 2 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG H 2 " 0.214 2.00e-02 2.50e+03 1.81e-01 4.09e+02 pdb=" C7 NAG H 2 " -0.049 2.00e-02 2.50e+03 pdb=" C8 NAG H 2 " 0.145 2.00e-02 2.50e+03 pdb=" N2 NAG H 2 " -0.307 2.00e-02 2.50e+03 pdb=" O7 NAG H 2 " -0.003 2.00e-02 2.50e+03 ... (remaining 7725 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 721 2.67 - 3.22: 41224 3.22 - 3.78: 64436 3.78 - 4.34: 85531 4.34 - 4.90: 137178 Nonbonded interactions: 329090 Sorted by model distance: nonbonded pdb=" OG1 THR D 208 " pdb=" OG SER D 211 " model vdw 2.106 3.040 nonbonded pdb=" OG SER B 57 " pdb=" O LEU b 240 " model vdw 2.142 3.040 nonbonded pdb=" O VAL b 185 " pdb=" OG1 THR b 214 " model vdw 2.189 3.040 nonbonded pdb=" OG SER A 404 " pdb=" OH TYR a 356 " model vdw 2.206 3.040 nonbonded pdb=" O ILE B 291 " pdb=" OG1 THR B 294 " model vdw 2.213 3.040 ... (remaining 329085 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 'I' } 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: 1.080 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: 0.030 Extract box with map and model: 0.690 Check model and map are aligned: 0.130 Set scattering table: 0.110 Process input model: 37.480 Find NCS groups from input model: 1.080 Set up NCS constraints: 0.140 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:1.210 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 41.960 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6852 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 0.454 44190 Z= 0.579 Angle : 1.286 18.239 60302 Z= 0.784 Chirality : 0.075 0.816 6762 Planarity : 0.013 0.294 7722 Dihedral : 13.650 105.553 16253 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 7.17 Ramachandran Plot: Outliers : 0.62 % Allowed : 9.28 % Favored : 90.10 % Rotamer: Outliers : 6.31 % Allowed : 8.96 % Favored : 84.72 % Cbeta Deviations : 0.18 % Peptide Plane: Cis-proline : 2.40 % 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: -2.31 (0.11), residues: 5497 helix: 0.04 (0.27), residues: 439 sheet: -1.33 (0.14), residues: 1310 loop : -1.91 (0.10), residues: 3748 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.058 0.002 ARG 1 87 TYR 0.203 0.010 TYR 1 191 PHE 0.059 0.006 PHE E 190 TRP 0.160 0.010 TRP 1 118 HIS 0.032 0.004 HIS e 120 Details of bonding type rmsd/Z covalent geometry : bond 0.00961 / 0.54 (44101) covalent geometry : angle 1.26818 / 0.78 (60112) SS BOND : bond 0.00945 / 0.60 ( 74) SS BOND : angle 1.46316 / 0.90 ( 148) hydrogen bonds : bond 0.21481 / 14.21 ( 1236) hydrogen bonds : angle 9.66639 / 6.55 ( 3048) Misc. bond : bond 0.45379 / 23.88 ( 1) link_BETA1-4 : bond 0.04367 / 2.22 ( 8) link_BETA1-4 : angle 9.96183 / 6.69 ( 24) link_NAG-ASN : bond 0.05849 / 3.25 ( 6) link_NAG-ASN : angle 4.71929 / 2.56 ( 18) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2327 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 298 poor density : 2029 time to evaluate : 1.557 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: 1 10 GLU cc_start: 0.7297 (pt0) cc_final: 0.6541 (pm20) REVERT: 1 57 THR cc_start: 0.7323 (m) cc_final: 0.6983 (p) REVERT: 2 41 TRP cc_start: 0.6634 (m100) cc_final: 0.5709 (m100) REVERT: 2 43 LEU cc_start: 0.7671 (tp) cc_final: 0.7455 (tp) REVERT: 2 92 TYR cc_start: 0.7504 (m-80) cc_final: 0.6992 (m-80) REVERT: 2 110 LEU cc_start: 0.7486 (tp) cc_final: 0.7281 (tp) REVERT: A 24 TYR cc_start: 0.8552 (m-80) cc_final: 0.8211 (m-80) REVERT: A 35 ASN cc_start: 0.7983 (m-40) cc_final: 0.7612 (t0) REVERT: A 38 ILE cc_start: 0.6227 (mt) cc_final: 0.6025 (tp) REVERT: A 39 ILE cc_start: 0.8464 (mm) cc_final: 0.7816 (mm) REVERT: A 49 CYS cc_start: 0.6705 (p) cc_final: 0.6413 (p) REVERT: A 57 SER cc_start: 0.8074 (m) cc_final: 0.7777 (p) REVERT: A 61 LYS cc_start: 0.7878 (tppp) cc_final: 0.7609 (ttmm) REVERT: A 76 TYR cc_start: 0.7263 (t80) cc_final: 0.6921 (t80) REVERT: A 87 PHE cc_start: 0.6677 (m-80) cc_final: 0.6249 (m-80) REVERT: A 97 ASP cc_start: 0.8955 (t0) cc_final: 0.8639 (t0) REVERT: A 109 GLU cc_start: 0.5991 (tt0) cc_final: 0.5613 (tt0) REVERT: A 116 ILE cc_start: 0.8692 (mm) cc_final: 0.8071 (mm) REVERT: A 123 LYS cc_start: 0.8107 (tppt) cc_final: 0.7506 (tppt) REVERT: A 130 GLN cc_start: 0.7796 (pt0) cc_final: 0.7212 (mp-120) REVERT: A 146 ASP cc_start: 0.7512 (p0) cc_final: 0.6502 (t0) REVERT: A 186 TYR cc_start: 0.7025 (m-80) cc_final: 0.6800 (m-80) REVERT: A 244 TRP cc_start: 0.8220 (OUTLIER) cc_final: 0.7534 (t60) REVERT: A 282 ASP cc_start: 0.7596 (t0) cc_final: 0.7121 (t0) REVERT: A 288 PHE cc_start: 0.6806 (p90) cc_final: 0.6506 (p90) REVERT: A 303 LYS cc_start: 0.8656 (OUTLIER) cc_final: 0.8290 (tmmm) REVERT: A 304 ILE cc_start: 0.8960 (pt) cc_final: 0.8675 (pt) REVERT: A 316 ILE cc_start: 0.8467 (mt) cc_final: 0.8067 (mm) REVERT: A 331 ILE cc_start: 0.7616 (mt) cc_final: 0.7350 (mp) REVERT: A 343 ASN cc_start: 0.8177 (m-40) cc_final: 0.7940 (m110) REVERT: A 356 HIS cc_start: 0.8103 (m-70) cc_final: 0.7310 (m-70) REVERT: A 367 LYS cc_start: 0.8534 (ptmt) cc_final: 0.8019 (ptmt) REVERT: A 390 ASP cc_start: 0.6938 (m-30) cc_final: 0.6525 (p0) REVERT: A 394 GLN cc_start: 0.7309 (OUTLIER) cc_final: 0.7010 (pp30) REVERT: A 412 LYS cc_start: 0.8665 (tptp) cc_final: 0.8016 (tptp) REVERT: A 436 LEU cc_start: 0.9355 (mt) cc_final: 0.9044 (tt) REVERT: B 10 LYS cc_start: 0.8875 (tppt) cc_final: 0.8264 (tppt) REVERT: B 34 VAL cc_start: 0.8693 (p) cc_final: 0.7977 (m) REVERT: B 43 ASN cc_start: 0.7748 (t0) cc_final: 0.7480 (p0) REVERT: B 45 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7201 (mm-30) REVERT: B 55 VAL cc_start: 0.8467 (t) cc_final: 0.8167 (m) REVERT: B 76 TYR cc_start: 0.6376 (t80) cc_final: 0.5569 (t80) REVERT: B 105 GLU cc_start: 0.6507 (pt0) cc_final: 0.6137 (pt0) REVERT: B 123 LYS cc_start: 0.7840 (mtpp) cc_final: 0.6897 (mtpp) REVERT: B 177 LYS cc_start: 0.8110 (ptpt) cc_final: 0.7825 (ptmm) REVERT: B 183 HIS cc_start: 0.7670 (t70) cc_final: 0.7387 (t70) REVERT: B 192 GLU cc_start: 0.7642 (mm-30) cc_final: 0.6787 (tt0) REVERT: B 224 ARG cc_start: 0.7706 (OUTLIER) cc_final: 0.7205 (ttm-80) REVERT: B 230 VAL cc_start: 0.8583 (t) cc_final: 0.8271 (p) REVERT: B 247 ASP cc_start: 0.7861 (t70) cc_final: 0.7571 (t0) REVERT: B 274 VAL cc_start: 0.8533 (p) cc_final: 0.7868 (p) REVERT: B 293 GLU cc_start: 0.8236 (mp0) cc_final: 0.7724 (mp0) REVERT: B 309 TYR cc_start: 0.5607 (t80) cc_final: 0.5144 (t80) REVERT: B 312 ASP cc_start: 0.8568 (t0) cc_final: 0.7715 (m-30) REVERT: B 343 ASN cc_start: 0.8381 (OUTLIER) cc_final: 0.7530 (t0) REVERT: B 378 LYS cc_start: 0.8231 (ptpt) cc_final: 0.7920 (ptpt) REVERT: B 385 LYS cc_start: 0.8757 (mppt) cc_final: 0.7861 (mppt) REVERT: B 396 THR cc_start: 0.8512 (t) cc_final: 0.8031 (p) REVERT: C 1 TYR cc_start: 0.1650 (OUTLIER) cc_final: 0.0917 (m-10) REVERT: C 31 ILE cc_start: 0.7631 (mp) cc_final: 0.7352 (mt) REVERT: C 35 ASN cc_start: 0.5790 (p0) cc_final: 0.5188 (p0) REVERT: C 61 LYS cc_start: 0.8523 (mmtm) cc_final: 0.8150 (mmtm) REVERT: C 77 GLN cc_start: 0.6025 (OUTLIER) cc_final: 0.5274 (mt0) REVERT: C 120 LYS cc_start: 0.6161 (mtpp) cc_final: 0.5862 (mttp) REVERT: C 123 LYS cc_start: 0.7608 (tptp) cc_final: 0.6724 (ttmm) REVERT: C 129 VAL cc_start: 0.4527 (OUTLIER) cc_final: 0.3864 (t) REVERT: C 143 ARG cc_start: 0.6685 (ttm170) cc_final: 0.5590 (mtp180) REVERT: C 163 ILE cc_start: 0.8233 (mt) cc_final: 0.7975 (mm) REVERT: C 177 LYS cc_start: 0.6815 (mttt) cc_final: 0.6448 (mtmt) REVERT: C 219 ASN cc_start: 0.9012 (OUTLIER) cc_final: 0.8563 (t0) REVERT: C 224 ARG cc_start: 0.8803 (ptm-80) cc_final: 0.8535 (ttt90) REVERT: C 229 ILE cc_start: 0.8679 (mm) cc_final: 0.8224 (mp) REVERT: C 241 PHE cc_start: 0.8148 (t80) cc_final: 0.7577 (t80) REVERT: C 246 ARG cc_start: 0.8044 (tmt170) cc_final: 0.7675 (tmt170) REVERT: C 247 ASP cc_start: 0.6844 (p0) cc_final: 0.6237 (p0) REVERT: C 277 ILE cc_start: 0.7884 (mm) cc_final: 0.7650 (mp) REVERT: C 306 GLU cc_start: 0.5913 (mt-10) cc_final: 0.5686 (mp0) REVERT: C 318 THR cc_start: 0.8154 (m) cc_final: 0.7878 (p) REVERT: C 371 CYS cc_start: 0.8349 (OUTLIER) cc_final: 0.8066 (m) REVERT: C 378 LYS cc_start: 0.8595 (tttt) cc_final: 0.8281 (tttt) REVERT: C 380 ASP cc_start: 0.6490 (OUTLIER) cc_final: 0.6003 (m-30) REVERT: D 8 PRO cc_start: 0.7778 (Cg_endo) cc_final: 0.7145 (Cg_exo) REVERT: D 14 PRO cc_start: 0.9166 (Cg_exo) cc_final: 0.8705 (Cg_endo) REVERT: D 54 LYS cc_start: 0.7442 (ttmt) cc_final: 0.6210 (ttmt) REVERT: D 77 GLN cc_start: 0.7835 (mm-40) cc_final: 0.7055 (mm-40) REVERT: D 84 VAL cc_start: 0.8089 (OUTLIER) cc_final: 0.7769 (m) REVERT: D 107 TYR cc_start: 0.6416 (p90) cc_final: 0.5789 (p90) REVERT: D 109 GLU cc_start: 0.6108 (mt-10) cc_final: 0.4880 (mt-10) REVERT: D 113 GLU cc_start: 0.8727 (OUTLIER) cc_final: 0.8202 (mm-30) REVERT: D 117 ASP cc_start: 0.8370 (t70) cc_final: 0.8159 (t0) REVERT: D 132 MET cc_start: 0.7806 (ttt) cc_final: 0.7563 (tpt) REVERT: D 146 ASP cc_start: 0.8162 (t70) cc_final: 0.7238 (t0) REVERT: D 164 ILE cc_start: 0.8700 (mp) cc_final: 0.8382 (tp) REVERT: D 175 ASP cc_start: 0.8045 (t0) cc_final: 0.7398 (t0) REVERT: D 180 VAL cc_start: 0.8296 (t) cc_final: 0.7918 (m) REVERT: D 186 TYR cc_start: 0.6666 (m-80) cc_final: 0.6449 (m-80) REVERT: D 187 ASN cc_start: 0.8306 (m-40) cc_final: 0.8025 (m-40) REVERT: D 195 THR cc_start: 0.6927 (OUTLIER) cc_final: 0.6347 (p) REVERT: D 197 LYS cc_start: 0.7990 (mtpt) cc_final: 0.7463 (mtpt) REVERT: D 218 THR cc_start: 0.8728 (p) cc_final: 0.8396 (t) REVERT: D 236 GLN cc_start: 0.7783 (pt0) cc_final: 0.7547 (pt0) REVERT: D 247 ASP cc_start: 0.6965 (OUTLIER) cc_final: 0.6206 (p0) REVERT: D 270 GLU cc_start: 0.7296 (tt0) cc_final: 0.6953 (tt0) REVERT: D 282 ASP cc_start: 0.7406 (t0) cc_final: 0.7038 (t0) REVERT: D 303 LYS cc_start: 0.8193 (ttpt) cc_final: 0.7983 (ttpt) REVERT: D 318 THR cc_start: 0.7814 (p) cc_final: 0.7598 (m) REVERT: D 321 TYR cc_start: 0.5338 (m-10) cc_final: 0.5053 (m-10) REVERT: D 342 GLU cc_start: 0.7379 (tp30) cc_final: 0.6886 (tp30) REVERT: D 343 ASN cc_start: 0.7403 (p0) cc_final: 0.6992 (p0) REVERT: D 369 GLN cc_start: 0.7690 (tp-100) cc_final: 0.7478 (tp40) REVERT: D 378 LYS cc_start: 0.8600 (ptmt) cc_final: 0.8308 (ptmt) REVERT: D 394 GLN cc_start: 0.7709 (tp-100) cc_final: 0.7402 (tp-100) REVERT: E 7 MET cc_start: 0.7894 (mtp) cc_final: 0.7380 (mtp) REVERT: E 72 PRO cc_start: 0.7604 (Cg_endo) cc_final: 0.7367 (Cg_exo) REVERT: E 75 ASP cc_start: 0.5880 (m-30) cc_final: 0.5489 (m-30) REVERT: E 123 LYS cc_start: 0.7997 (mtmt) cc_final: 0.7201 (mtmt) REVERT: E 186 TYR cc_start: 0.6024 (m-80) cc_final: 0.5741 (m-80) REVERT: E 197 LYS cc_start: 0.7354 (mmmt) cc_final: 0.7041 (mmmt) REVERT: E 203 ASP cc_start: 0.5549 (OUTLIER) cc_final: 0.4911 (m-30) REVERT: E 215 TYR cc_start: 0.5541 (t80) cc_final: 0.4226 (t80) REVERT: E 235 THR cc_start: 0.7191 (t) cc_final: 0.6720 (p) REVERT: E 245 LYS cc_start: 0.7627 (tttp) cc_final: 0.7331 (mmtt) REVERT: E 283 ILE cc_start: 0.7803 (pt) cc_final: 0.7599 (mp) REVERT: E 343 ASN cc_start: 0.7452 (m-40) cc_final: 0.6954 (t0) REVERT: E 368 LEU cc_start: 0.8093 (mt) cc_final: 0.7764 (mt) REVERT: E 382 LYS cc_start: 0.7969 (mmtt) cc_final: 0.7715 (mmtt) REVERT: P 123 ASN cc_start: 0.8681 (m-40) cc_final: 0.8455 (m-40) REVERT: P 187 ASN cc_start: 0.7726 (p0) cc_final: 0.7505 (p0) REVERT: P 216 ILE cc_start: 0.9320 (mm) cc_final: 0.8935 (mm) REVERT: P 228 LEU cc_start: 0.7882 (tt) cc_final: 0.7598 (tt) REVERT: P 245 ASN cc_start: 0.8765 (t0) cc_final: 0.8456 (p0) REVERT: P 253 ASP cc_start: 0.5373 (t0) cc_final: 0.3770 (p0) REVERT: Q 112 LYS cc_start: 0.8471 (mmmt) cc_final: 0.8259 (mmmt) REVERT: Q 123 ASN cc_start: 0.8465 (t0) cc_final: 0.8251 (t0) REVERT: Q 142 ARG cc_start: 0.7273 (ptm-80) cc_final: 0.6750 (ptm-80) REVERT: Q 143 ILE cc_start: 0.7332 (mt) cc_final: 0.6836 (mp) REVERT: Q 170 MET cc_start: 0.7633 (mtp) cc_final: 0.7251 (mtp) REVERT: Q 224 VAL cc_start: 0.7234 (m) cc_final: 0.6605 (p) REVERT: Q 244 TRP cc_start: 0.7633 (m-90) cc_final: 0.7388 (m-90) REVERT: R 139 VAL cc_start: 0.8454 (t) cc_final: 0.8109 (t) REVERT: R 143 ILE cc_start: 0.7652 (mt) cc_final: 0.5836 (tp) REVERT: R 162 GLU cc_start: 0.7669 (mt-10) cc_final: 0.7359 (mt-10) REVERT: R 168 GLN cc_start: 0.8598 (pm20) cc_final: 0.6954 (tp-100) REVERT: R 170 MET cc_start: 0.8615 (mtp) cc_final: 0.8121 (mpp) REVERT: R 171 LYS cc_start: 0.8881 (ttpt) cc_final: 0.8603 (ttpt) REVERT: R 187 ASN cc_start: 0.7786 (p0) cc_final: 0.7480 (p0) REVERT: R 200 PHE cc_start: 0.6164 (m-10) cc_final: 0.5512 (m-10) REVERT: R 201 THR cc_start: 0.8036 (t) cc_final: 0.7757 (m) REVERT: R 216 ILE cc_start: 0.7394 (mm) cc_final: 0.7104 (mm) REVERT: R 217 LEU cc_start: 0.8377 (mp) cc_final: 0.8090 (mp) REVERT: R 232 ASN cc_start: 0.6289 (OUTLIER) cc_final: 0.5777 (m-40) REVERT: R 256 GLU cc_start: 0.8669 (mp0) cc_final: 0.8468 (mp0) REVERT: S 106 MET cc_start: 0.7718 (ttm) cc_final: 0.7456 (ttm) REVERT: S 112 LYS cc_start: 0.9213 (mmmt) cc_final: 0.8831 (mmmt) REVERT: S 114 PHE cc_start: 0.8700 (m-80) cc_final: 0.8215 (m-80) REVERT: S 123 ASN cc_start: 0.8571 (m-40) cc_final: 0.8038 (m110) REVERT: S 127 CYS cc_start: 0.7934 (p) cc_final: 0.7532 (p) REVERT: S 161 LEU cc_start: 0.7939 (tp) cc_final: 0.7681 (tp) REVERT: S 162 GLU cc_start: 0.7443 (mt-10) cc_final: 0.6479 (mt-10) REVERT: S 181 LYS cc_start: 0.8058 (pmtt) cc_final: 0.7857 (pptt) REVERT: S 240 SER cc_start: 0.8487 (t) cc_final: 0.8101 (p) REVERT: S 245 ASN cc_start: 0.7754 (t0) cc_final: 0.7358 (t0) REVERT: S 247 LYS cc_start: 0.8757 (mttt) cc_final: 0.7860 (mttt) REVERT: T 104 MET cc_start: 0.4726 (ptt) cc_final: 0.4507 (ptt) REVERT: T 106 MET cc_start: 0.7912 (ttm) cc_final: 0.7635 (ttm) REVERT: T 118 LEU cc_start: 0.8505 (tp) cc_final: 0.8220 (tp) REVERT: T 123 ASN cc_start: 0.8237 (m-40) cc_final: 0.7047 (p0) REVERT: T 125 TYR cc_start: 0.8041 (m-80) cc_final: 0.7166 (m-80) REVERT: T 132 ARG cc_start: 0.7692 (mtt180) cc_final: 0.7380 (mtt180) REVERT: T 134 PHE cc_start: 0.8525 (m-10) cc_final: 0.8194 (m-10) REVERT: T 151 ILE cc_start: 0.8956 (mm) cc_final: 0.8619 (mm) REVERT: T 177 TYR cc_start: 0.7611 (p90) cc_final: 0.7338 (p90) REVERT: T 186 TYR cc_start: 0.6753 (m-80) cc_final: 0.6414 (m-80) REVERT: T 212 SER cc_start: 0.7404 (m) cc_final: 0.6980 (t) REVERT: T 240 SER cc_start: 0.7000 (t) cc_final: 0.6517 (p) REVERT: T 247 LYS cc_start: 0.7819 (mttt) cc_final: 0.7432 (tptt) REVERT: a 26 ARG cc_start: 0.6841 (mtt-85) cc_final: 0.6592 (mmm-85) REVERT: a 34 GLU cc_start: 0.6961 (tt0) cc_final: 0.6188 (tt0) REVERT: a 44 VAL cc_start: 0.8441 (m) cc_final: 0.7679 (m) REVERT: a 64 TYR cc_start: 0.8536 (m-80) cc_final: 0.8234 (m-80) REVERT: a 80 ASN cc_start: 0.8425 (t0) cc_final: 0.7997 (t0) REVERT: a 138 TYR cc_start: 0.5588 (t80) cc_final: 0.5352 (t80) REVERT: a 143 GLU cc_start: 0.6807 (mp0) cc_final: 0.6163 (mm-30) REVERT: a 148 LEU cc_start: 0.7751 (OUTLIER) cc_final: 0.6990 (mm) REVERT: a 178 LEU cc_start: 0.8927 (tp) cc_final: 0.8660 (tt) REVERT: a 198 TYR cc_start: 0.4644 (t80) cc_final: 0.4349 (t80) REVERT: a 222 GLN cc_start: 0.8203 (mt0) cc_final: 0.7640 (mt0) REVERT: a 233 TRP cc_start: 0.7442 (m-10) cc_final: 0.7048 (m-10) REVERT: a 239 ARG cc_start: 0.6870 (mtp180) cc_final: 0.6412 (mtt-85) REVERT: a 254 VAL cc_start: 0.8679 (m) cc_final: 0.8458 (p) REVERT: a 274 GLU cc_start: 0.8046 (tp30) cc_final: 0.7326 (tm-30) REVERT: a 287 ASP cc_start: 0.8549 (p0) cc_final: 0.7744 (p0) REVERT: a 296 SER cc_start: 0.8783 (m) cc_final: 0.8347 (t) REVERT: a 297 LEU cc_start: 0.8857 (mt) cc_final: 0.8332 (mt) REVERT: a 321 GLU cc_start: 0.7970 (mm-30) cc_final: 0.7726 (mp0) REVERT: a 323 LEU cc_start: 0.7936 (mt) cc_final: 0.7598 (mt) REVERT: a 333 LYS cc_start: 0.7244 (tttm) cc_final: 0.7014 (ttpp) REVERT: a 357 TYR cc_start: 0.1902 (OUTLIER) cc_final: 0.1046 (m-80) REVERT: b 55 LEU cc_start: 0.3660 (OUTLIER) cc_final: 0.2386 (mm) REVERT: b 98 TYR cc_start: 0.5932 (m-10) cc_final: 0.5650 (m-10) REVERT: b 120 HIS cc_start: 0.6630 (m-70) cc_final: 0.4655 (m-70) REVERT: b 127 LYS cc_start: 0.9112 (mttt) cc_final: 0.8782 (mttt) REVERT: b 143 GLU cc_start: 0.8672 (pt0) cc_final: 0.8089 (pt0) REVERT: b 148 LEU cc_start: 0.6673 (pp) cc_final: 0.6298 (pt) REVERT: b 163 TYR cc_start: 0.7409 (m-80) cc_final: 0.7196 (m-80) REVERT: b 166 MET cc_start: 0.6062 (pp-130) cc_final: 0.5705 (ppp) REVERT: b 167 HIS cc_start: 0.6174 (p90) cc_final: 0.5356 (p90) REVERT: b 232 LYS cc_start: 0.8788 (mttm) cc_final: 0.8306 (mttm) REVERT: b 248 PHE cc_start: 0.7301 (t80) cc_final: 0.6919 (t80) REVERT: b 260 LYS cc_start: 0.8324 (ttmt) cc_final: 0.8048 (ttmm) REVERT: b 267 LEU cc_start: 0.8520 (OUTLIER) cc_final: 0.8090 (tp) REVERT: b 276 LYS cc_start: 0.8992 (ptmt) cc_final: 0.8646 (ptmt) REVERT: b 321 GLU cc_start: 0.8123 (tp30) cc_final: 0.7106 (tp30) REVERT: b 324 GLU cc_start: 0.7572 (tt0) cc_final: 0.7360 (tt0) REVERT: b 356 TYR cc_start: 0.3687 (t80) cc_final: 0.3456 (t80) REVERT: b 359 ARG cc_start: 0.7577 (tmt-80) cc_final: 0.7235 (tmm160) REVERT: b 380 VAL cc_start: 0.7920 (m) cc_final: 0.7662 (p) REVERT: b 395 THR cc_start: 0.7238 (OUTLIER) cc_final: 0.6972 (t) REVERT: b 399 LEU cc_start: 0.8489 (mm) cc_final: 0.8207 (mp) REVERT: c 11 LEU cc_start: 0.8478 (tp) cc_final: 0.7432 (tp) REVERT: c 84 ARG cc_start: 0.8010 (ttm-80) cc_final: 0.7357 (mtp85) REVERT: c 184 LYS cc_start: 0.7950 (OUTLIER) cc_final: 0.7462 (tmmt) REVERT: c 197 TYR cc_start: 0.6737 (p90) cc_final: 0.6411 (p90) REVERT: c 219 ASP cc_start: 0.7985 (m-30) cc_final: 0.7414 (p0) REVERT: c 251 LYS cc_start: 0.7991 (pttm) cc_final: 0.7352 (mmtt) REVERT: c 295 ARG cc_start: 0.6865 (ttp80) cc_final: 0.6513 (ptt-90) REVERT: c 297 LEU cc_start: 0.8107 (mt) cc_final: 0.7825 (mt) REVERT: c 324 GLU cc_start: 0.7904 (pt0) cc_final: 0.7235 (pt0) REVERT: c 325 TYR cc_start: 0.6122 (p90) cc_final: 0.5773 (p90) REVERT: c 326 THR cc_start: 0.7324 (m) cc_final: 0.6982 (m) REVERT: c 358 ASN cc_start: 0.8991 (m110) cc_final: 0.8587 (m110) REVERT: c 376 MET cc_start: 0.8611 (ttt) cc_final: 0.8107 (ttt) REVERT: d 16 ILE cc_start: 0.8234 (tt) cc_final: 0.7892 (tt) REVERT: d 52 MET cc_start: 0.7191 (ttp) cc_final: 0.6774 (ttp) REVERT: d 65 MET cc_start: 0.7561 (ttm) cc_final: 0.7308 (ttm) REVERT: d 77 LYS cc_start: 0.8982 (mttt) cc_final: 0.8705 (mmtm) REVERT: d 78 ILE cc_start: 0.9093 (tt) cc_final: 0.8522 (mt) REVERT: d 95 HIS cc_start: 0.8092 (t-90) cc_final: 0.7383 (t-170) REVERT: d 107 ASP cc_start: 0.7878 (m-30) cc_final: 0.7477 (m-30) REVERT: d 110 THR cc_start: 0.6853 (m) cc_final: 0.6431 (p) REVERT: d 129 GLU cc_start: 0.7449 (tt0) cc_final: 0.7010 (tt0) REVERT: d 143 GLU cc_start: 0.8204 (pt0) cc_final: 0.7657 (pt0) REVERT: d 197 TYR cc_start: 0.7332 (t80) cc_final: 0.6748 (t80) REVERT: d 239 ARG cc_start: 0.8036 (OUTLIER) cc_final: 0.7797 (mpt-90) REVERT: d 248 PHE cc_start: 0.7132 (m-80) cc_final: 0.6515 (m-80) REVERT: d 270 GLU cc_start: 0.8329 (tp30) cc_final: 0.7893 (tp30) REVERT: d 276 LYS cc_start: 0.9042 (ptpt) cc_final: 0.8715 (ptpt) REVERT: d 277 HIS cc_start: 0.8120 (t70) cc_final: 0.7898 (t-90) REVERT: d 280 LEU cc_start: 0.6807 (OUTLIER) cc_final: 0.6541 (pp) REVERT: d 287 ASP cc_start: 0.7527 (t70) cc_final: 0.7214 (t70) REVERT: d 291 LEU cc_start: 0.6814 (OUTLIER) cc_final: 0.6480 (pt) REVERT: d 293 THR cc_start: 0.8593 (OUTLIER) cc_final: 0.8006 (t) REVERT: d 333 LYS cc_start: 0.8193 (mttt) cc_final: 0.7851 (mttt) REVERT: d 360 TYR cc_start: 0.3652 (OUTLIER) cc_final: 0.3231 (m-80) REVERT: d 376 MET cc_start: 0.8903 (mtm) cc_final: 0.8556 (mtm) REVERT: d 384 TRP cc_start: 0.8156 (t60) cc_final: 0.7843 (t60) REVERT: e 25 SER cc_start: 0.7562 (t) cc_final: 0.7127 (p) REVERT: e 37 ARG cc_start: 0.5070 (OUTLIER) cc_final: 0.4564 (mtp180) REVERT: e 49 THR cc_start: 0.6379 (p) cc_final: 0.5253 (t) REVERT: e 56 LYS cc_start: 0.6765 (mttt) cc_final: 0.6374 (mttm) REVERT: e 69 ASN cc_start: 0.6883 (t0) cc_final: 0.6487 (p0) REVERT: e 80 ASN cc_start: 0.6803 (p0) cc_final: 0.6523 (p0) REVERT: e 82 HIS cc_start: 0.6193 (m90) cc_final: 0.5694 (m90) REVERT: e 97 TYR cc_start: 0.4066 (m-80) cc_final: 0.3755 (m-10) REVERT: e 114 HIS cc_start: 0.7952 (m90) cc_final: 0.7708 (m90) REVERT: e 119 ARG cc_start: 0.8244 (mtm180) cc_final: 0.7980 (mtm180) REVERT: e 120 HIS cc_start: 0.7482 (m-70) cc_final: 0.7025 (m-70) REVERT: e 147 GLU cc_start: 0.7688 (pt0) cc_final: 0.7400 (pt0) REVERT: e 148 LEU cc_start: 0.6412 (mm) cc_final: 0.5919 (tp) REVERT: e 156 LYS cc_start: 0.8253 (tttp) cc_final: 0.7997 (tttp) REVERT: e 162 HIS cc_start: 0.6813 (OUTLIER) cc_final: 0.6045 (t-90) REVERT: e 165 GLU cc_start: 0.6858 (tt0) cc_final: 0.3816 (tt0) REVERT: e 166 MET cc_start: 0.7713 (mmm) cc_final: 0.7195 (mmm) REVERT: e 228 ILE cc_start: 0.6889 (mm) cc_final: 0.6379 (mt) REVERT: e 272 LEU cc_start: 0.7577 (mt) cc_final: 0.7202 (mt) REVERT: e 274 GLU cc_start: 0.6498 (mm-30) cc_final: 0.5855 (mm-30) REVERT: e 297 LEU cc_start: 0.7620 (OUTLIER) cc_final: 0.7296 (mm) REVERT: e 300 ASP cc_start: 0.7834 (t70) cc_final: 0.7257 (t0) REVERT: e 313 THR cc_start: 0.7699 (t) cc_final: 0.7351 (t) REVERT: e 324 GLU cc_start: 0.6545 (tt0) cc_final: 0.6158 (mt-10) REVERT: e 325 TYR cc_start: 0.8071 (p90) cc_final: 0.7710 (p90) REVERT: e 333 LYS cc_start: 0.7587 (mttt) cc_final: 0.7196 (mttt) REVERT: e 362 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8709 (pt) REVERT: e 408 LEU cc_start: 0.8356 (OUTLIER) cc_final: 0.8103 (pp) outliers start: 298 outliers final: 93 residues processed: 2182 average time/residue: 0.2723 time to fit residues: 962.1581 Evaluate side-chains 1719 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 126 poor density : 1593 time to evaluate : 1.550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 95 PHE Chi-restraints excluded: chain 1 residue 102 TRP Chi-restraints excluded: chain 1 residue 157 VAL Chi-restraints excluded: chain 1 residue 160 TYR Chi-restraints excluded: chain 2 residue 31 ASP Chi-restraints excluded: chain 2 residue 42 TYR Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain A residue 212 ASN Chi-restraints excluded: chain A residue 244 TRP Chi-restraints excluded: chain A residue 303 LYS Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 370 VAL Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 387 HIS Chi-restraints excluded: chain A residue 394 GLN Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 28 HIS Chi-restraints excluded: chain B residue 85 TYR Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain B residue 175 ASP Chi-restraints excluded: chain B residue 224 ARG Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 343 ASN Chi-restraints excluded: chain B residue 391 TYR Chi-restraints excluded: chain B residue 434 LEU Chi-restraints excluded: chain C residue 1 TYR Chi-restraints excluded: chain C residue 62 CYS Chi-restraints excluded: chain C residue 63 CYS Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 95 PHE Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 129 VAL Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain C residue 264 LEU Chi-restraints excluded: chain C residue 371 CYS Chi-restraints excluded: chain C residue 380 ASP Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 100 ASN Chi-restraints excluded: chain D residue 113 GLU Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 247 ASP Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain D residue 406 THR Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 61 LYS Chi-restraints excluded: chain E residue 149 VAL Chi-restraints excluded: chain E residue 203 ASP Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 244 TRP Chi-restraints excluded: chain E residue 247 ASP Chi-restraints excluded: chain E residue 371 CYS Chi-restraints excluded: chain R residue 193 VAL Chi-restraints excluded: chain R residue 231 VAL Chi-restraints excluded: chain R residue 232 ASN Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain T residue 163 TYR Chi-restraints excluded: chain T residue 178 THR Chi-restraints excluded: chain T residue 197 ASN Chi-restraints excluded: chain T residue 236 ARG Chi-restraints excluded: chain a residue 3 ASP Chi-restraints excluded: chain a residue 16 ILE Chi-restraints excluded: chain a residue 76 ILE Chi-restraints excluded: chain a residue 148 LEU Chi-restraints excluded: chain a residue 157 ARG Chi-restraints excluded: chain a residue 184 LYS Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 247 THR Chi-restraints excluded: chain a residue 346 HIS Chi-restraints excluded: chain a residue 352 VAL Chi-restraints excluded: chain a residue 357 TYR Chi-restraints excluded: chain a residue 404 GLN Chi-restraints excluded: chain b residue 27 CYS Chi-restraints excluded: chain b residue 53 PHE Chi-restraints excluded: chain b residue 55 LEU Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 110 THR Chi-restraints excluded: chain b residue 221 LYS Chi-restraints excluded: chain b residue 239 ARG Chi-restraints excluded: chain b residue 247 THR Chi-restraints excluded: chain b residue 267 LEU Chi-restraints excluded: chain b residue 283 HIS Chi-restraints excluded: chain b residue 284 LEU Chi-restraints excluded: chain b residue 310 ARG Chi-restraints excluded: chain b residue 368 LEU Chi-restraints excluded: chain b residue 395 THR Chi-restraints excluded: chain c residue 24 HIS Chi-restraints excluded: chain c residue 77 LYS Chi-restraints excluded: chain c residue 85 THR Chi-restraints excluded: chain c residue 99 ILE Chi-restraints excluded: chain c residue 118 ASN Chi-restraints excluded: chain c residue 184 LYS Chi-restraints excluded: chain c residue 205 ARG Chi-restraints excluded: chain c residue 208 ILE Chi-restraints excluded: chain c residue 364 THR Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 115 ASP Chi-restraints excluded: chain d residue 156 LYS Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 196 LYS Chi-restraints excluded: chain d residue 239 ARG Chi-restraints excluded: chain d residue 247 THR Chi-restraints excluded: chain d residue 259 VAL Chi-restraints excluded: chain d residue 280 LEU Chi-restraints excluded: chain d residue 291 LEU Chi-restraints excluded: chain d residue 293 THR Chi-restraints excluded: chain d residue 326 THR Chi-restraints excluded: chain d residue 360 TYR Chi-restraints excluded: chain d residue 397 TYR Chi-restraints excluded: chain d residue 419 ARG Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 37 ARG Chi-restraints excluded: chain e residue 127 LYS Chi-restraints excluded: chain e residue 162 HIS Chi-restraints excluded: chain e residue 198 TYR Chi-restraints excluded: chain e residue 221 LYS Chi-restraints excluded: chain e residue 239 ARG Chi-restraints excluded: chain e residue 279 THR Chi-restraints excluded: chain e residue 297 LEU Chi-restraints excluded: chain e residue 308 ILE Chi-restraints excluded: chain e residue 326 THR Chi-restraints excluded: chain e residue 362 LEU Chi-restraints excluded: chain e residue 395 THR Chi-restraints excluded: chain e residue 408 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 394 optimal weight: 0.9990 chunk 430 optimal weight: 8.9990 chunk 41 optimal weight: 9.9990 chunk 265 optimal weight: 6.9990 chunk 523 optimal weight: 1.9990 chunk 497 optimal weight: 10.0000 chunk 414 optimal weight: 3.9990 chunk 310 optimal weight: 3.9990 chunk 488 optimal weight: 9.9990 chunk 366 optimal weight: 1.9990 chunk 223 optimal weight: 10.0000 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** 2 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 153 GLN A 9 ASN A 217 ASN ** B 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 150 ASN B 361 ASN ** B 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 130 GLN C 387 HIS D 3 HIS D 118 HIS ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 28 HIS E 30 GLN E 73 HIS E 183 HIS E 217 ASN E 356 HIS E 363 HIS P 246 GLN ** Q 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 123 ASN S 138 HIS ** S 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 48 GLN ** a 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 167 HIS a 253 HIS b 114 HIS b 144 HIS b 155 HIS b 162 HIS ** b 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 114 HIS ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 48 GLN ** d 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 275 HIS e 8 GLN e 144 HIS ** e 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 350 HIS ** e 391 ASN ** 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 = 0.4138 r_free = 0.4138 target = 0.152974 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3765 r_free = 0.3765 target = 0.126559 restraints weight = 104945.216| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3818 r_free = 0.3818 target = 0.130405 restraints weight = 56208.530| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3853 r_free = 0.3853 target = 0.132925 restraints weight = 35218.510| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.3877 r_free = 0.3877 target = 0.134637 restraints weight = 24524.618| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3893 r_free = 0.3893 target = 0.135791 restraints weight = 18691.038| |-----------------------------------------------------------------------------| r_work (final): 0.3880 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7171 moved from start: 0.3719 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.102 44190 Z= 0.201 Angle : 0.865 18.802 60302 Z= 0.442 Chirality : 0.052 0.829 6762 Planarity : 0.006 0.106 7722 Dihedral : 10.173 86.206 6635 Min Nonbonded Distance : 2.271 Molprobity Statistics. All-atom Clashscore : 13.09 Ramachandran Plot: Outliers : 0.20 % Allowed : 7.57 % Favored : 92.23 % Rotamer: Outliers : 7.86 % Allowed : 18.90 % Favored : 73.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.40 % 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: -2.12 (0.11), residues: 5497 helix: -0.42 (0.23), residues: 527 sheet: -1.13 (0.14), residues: 1345 loop : -1.75 (0.10), residues: 3625 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG C 268 TYR 0.028 0.002 TYR 2 93 PHE 0.028 0.002 PHE P 185 TRP 0.032 0.002 TRP a 336 HIS 0.012 0.002 HIS e 213 Details of bonding type rmsd/Z covalent geometry : bond 0.00442 / 0.20 (44101) covalent geometry : angle 0.83933 / 0.44 (60112) SS BOND : bond 0.00603 / 0.41 ( 74) SS BOND : angle 2.36769 / 1.68 ( 148) hydrogen bonds : bond 0.04909 / 3.17 ( 1236) hydrogen bonds : angle 7.14018 / 4.88 ( 3048) Misc. bond : bond 0.03389 / 1.78 ( 1) link_BETA1-4 : bond 0.02218 / 1.02 ( 8) link_BETA1-4 : angle 7.92884 / 5.52 ( 24) link_NAG-ASN : bond 0.01227 / 0.82 ( 6) link_NAG-ASN : angle 5.12773 / 2.73 ( 18) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2115 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 371 poor density : 1744 time to evaluate : 1.714 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: 1 10 GLU cc_start: 0.7490 (pt0) cc_final: 0.7148 (pm20) REVERT: 1 23 LYS cc_start: 0.8487 (mtmm) cc_final: 0.8266 (mtmm) REVERT: 1 57 THR cc_start: 0.7237 (m) cc_final: 0.6847 (p) REVERT: 1 69 THR cc_start: 0.7599 (m) cc_final: 0.7071 (p) REVERT: 1 73 ASP cc_start: 0.7540 (t0) cc_final: 0.7232 (t70) REVERT: 1 96 CYS cc_start: 0.4244 (OUTLIER) cc_final: 0.3885 (m) REVERT: 2 41 TRP cc_start: 0.5708 (m100) cc_final: 0.5118 (m100) REVERT: 2 43 LEU cc_start: 0.7733 (tp) cc_final: 0.7427 (tp) REVERT: 2 92 TYR cc_start: 0.7473 (m-80) cc_final: 0.7084 (m-80) REVERT: 2 95 MET cc_start: 0.1454 (OUTLIER) cc_final: 0.1217 (pmm) REVERT: A 9 ASN cc_start: 0.8256 (t0) cc_final: 0.7912 (t0) REVERT: A 24 TYR cc_start: 0.8124 (m-80) cc_final: 0.7766 (m-80) REVERT: A 35 ASN cc_start: 0.8080 (m-40) cc_final: 0.7806 (t0) REVERT: A 39 ILE cc_start: 0.8339 (mm) cc_final: 0.7942 (mm) REVERT: A 57 SER cc_start: 0.8511 (m) cc_final: 0.8175 (p) REVERT: A 76 TYR cc_start: 0.7557 (t80) cc_final: 0.7059 (t80) REVERT: A 85 TYR cc_start: 0.7857 (t80) cc_final: 0.7534 (t80) REVERT: A 87 PHE cc_start: 0.7010 (m-80) cc_final: 0.5827 (m-80) REVERT: A 120 LYS cc_start: 0.8505 (mtmm) cc_final: 0.8258 (mtmm) REVERT: A 130 GLN cc_start: 0.8298 (pt0) cc_final: 0.7803 (mp10) REVERT: A 132 MET cc_start: 0.8230 (tpp) cc_final: 0.7682 (tpp) REVERT: A 163 ILE cc_start: 0.8232 (mt) cc_final: 0.7727 (mm) REVERT: A 221 LYS cc_start: 0.8154 (mmmt) cc_final: 0.7896 (mmmt) REVERT: A 270 GLU cc_start: 0.7432 (tm-30) cc_final: 0.6451 (tm-30) REVERT: A 288 PHE cc_start: 0.7219 (p90) cc_final: 0.6832 (p90) REVERT: A 303 LYS cc_start: 0.9104 (OUTLIER) cc_final: 0.8540 (tmmm) REVERT: A 316 ILE cc_start: 0.8730 (mt) cc_final: 0.8367 (mm) REVERT: A 343 ASN cc_start: 0.8204 (m-40) cc_final: 0.7676 (m-40) REVERT: A 356 HIS cc_start: 0.8574 (m-70) cc_final: 0.8230 (m-70) REVERT: A 367 LYS cc_start: 0.8947 (ptmt) cc_final: 0.8460 (ptmt) REVERT: A 390 ASP cc_start: 0.6607 (m-30) cc_final: 0.6324 (p0) REVERT: A 412 LYS cc_start: 0.8521 (tptp) cc_final: 0.7831 (tptp) REVERT: B 10 LYS cc_start: 0.8840 (tppt) cc_final: 0.8235 (tppt) REVERT: B 18 LEU cc_start: 0.8149 (OUTLIER) cc_final: 0.7837 (mt) REVERT: B 19 VAL cc_start: 0.8514 (t) cc_final: 0.8132 (m) REVERT: B 34 VAL cc_start: 0.8366 (p) cc_final: 0.7785 (m) REVERT: B 43 ASN cc_start: 0.8095 (t0) cc_final: 0.7288 (p0) REVERT: B 54 LYS cc_start: 0.8525 (ptpp) cc_final: 0.8044 (ptpp) REVERT: B 55 VAL cc_start: 0.8464 (t) cc_final: 0.8213 (m) REVERT: B 100 ASN cc_start: 0.7394 (m-40) cc_final: 0.6408 (m-40) REVERT: B 123 LYS cc_start: 0.7516 (mtpp) cc_final: 0.6569 (mtpp) REVERT: B 159 ASP cc_start: 0.8500 (p0) cc_final: 0.7948 (p0) REVERT: B 161 LYS cc_start: 0.7549 (mmpt) cc_final: 0.7159 (mmpt) REVERT: B 175 ASP cc_start: 0.7000 (m-30) cc_final: 0.6569 (m-30) REVERT: B 177 LYS cc_start: 0.8697 (ptpt) cc_final: 0.8263 (pttt) REVERT: B 179 VAL cc_start: 0.8698 (t) cc_final: 0.8442 (p) REVERT: B 192 GLU cc_start: 0.7860 (mm-30) cc_final: 0.7251 (tt0) REVERT: B 209 SER cc_start: 0.8378 (m) cc_final: 0.8033 (p) REVERT: B 224 ARG cc_start: 0.7877 (OUTLIER) cc_final: 0.7585 (ttm-80) REVERT: B 229 ILE cc_start: 0.8452 (mt) cc_final: 0.8087 (mm) REVERT: B 230 VAL cc_start: 0.8622 (t) cc_final: 0.7947 (t) REVERT: B 247 ASP cc_start: 0.7005 (t70) cc_final: 0.6657 (t0) REVERT: B 252 LEU cc_start: 0.8919 (mm) cc_final: 0.8634 (mm) REVERT: B 271 ASN cc_start: 0.7505 (m-40) cc_final: 0.7238 (m110) REVERT: B 282 ASP cc_start: 0.7907 (OUTLIER) cc_final: 0.7684 (t0) REVERT: B 293 GLU cc_start: 0.7852 (mp0) cc_final: 0.7477 (mp0) REVERT: B 299 ASP cc_start: 0.8193 (t0) cc_final: 0.7953 (t0) REVERT: B 328 ASN cc_start: 0.8680 (m-40) cc_final: 0.8251 (m110) REVERT: B 369 GLN cc_start: 0.8156 (tt0) cc_final: 0.7929 (tp-100) REVERT: B 378 LYS cc_start: 0.8461 (ptpt) cc_final: 0.8242 (ptpt) REVERT: B 414 LEU cc_start: 0.8488 (mt) cc_final: 0.8124 (mt) REVERT: C 43 ASN cc_start: 0.8919 (t0) cc_final: 0.8718 (t0) REVERT: C 85 TYR cc_start: 0.8641 (t80) cc_final: 0.8427 (t80) REVERT: C 86 PRO cc_start: 0.9041 (Cg_exo) cc_final: 0.8824 (Cg_endo) REVERT: C 88 MET cc_start: 0.7883 (mmm) cc_final: 0.7658 (mmt) REVERT: C 120 LYS cc_start: 0.7547 (mtpp) cc_final: 0.7219 (mtmm) REVERT: C 123 LYS cc_start: 0.8200 (tptp) cc_final: 0.7571 (ttmm) REVERT: C 132 MET cc_start: 0.7528 (tpp) cc_final: 0.7235 (tpp) REVERT: C 162 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8738 (tt) REVERT: C 163 ILE cc_start: 0.8861 (mt) cc_final: 0.8362 (mm) REVERT: C 177 LYS cc_start: 0.7271 (mttt) cc_final: 0.6967 (mttt) REVERT: C 180 VAL cc_start: 0.8213 (t) cc_final: 0.7696 (m) REVERT: C 197 LYS cc_start: 0.8771 (ttpp) cc_final: 0.8552 (ttpp) REVERT: C 207 ARG cc_start: 0.8771 (tpp80) cc_final: 0.8186 (tpp-160) REVERT: C 219 ASN cc_start: 0.9182 (OUTLIER) cc_final: 0.8709 (t0) REVERT: C 318 THR cc_start: 0.8491 (m) cc_final: 0.8271 (p) REVERT: C 334 PRO cc_start: 0.8323 (Cg_exo) cc_final: 0.7862 (Cg_endo) REVERT: C 346 THR cc_start: 0.7378 (t) cc_final: 0.6934 (t) REVERT: C 371 CYS cc_start: 0.8172 (OUTLIER) cc_final: 0.7864 (m) REVERT: C 378 LYS cc_start: 0.8481 (tttt) cc_final: 0.8107 (tttt) REVERT: C 380 ASP cc_start: 0.7019 (OUTLIER) cc_final: 0.6621 (m-30) REVERT: D 14 PRO cc_start: 0.8676 (Cg_exo) cc_final: 0.8341 (Cg_endo) REVERT: D 32 GLN cc_start: 0.8015 (tp40) cc_final: 0.7546 (tp40) REVERT: D 37 ARG cc_start: 0.6775 (mtm110) cc_final: 0.6463 (mtm110) REVERT: D 71 LYS cc_start: 0.8664 (mttt) cc_final: 0.8248 (mmtp) REVERT: D 85 TYR cc_start: 0.8440 (t80) cc_final: 0.8183 (t80) REVERT: D 103 MET cc_start: 0.6892 (ttm) cc_final: 0.6339 (ttm) REVERT: D 109 GLU cc_start: 0.7043 (mt-10) cc_final: 0.6834 (mt-10) REVERT: D 113 GLU cc_start: 0.8297 (OUTLIER) cc_final: 0.7973 (mp0) REVERT: D 146 ASP cc_start: 0.8147 (t70) cc_final: 0.7720 (t0) REVERT: D 175 ASP cc_start: 0.8305 (t0) cc_final: 0.7920 (t0) REVERT: D 184 GLU cc_start: 0.7812 (mm-30) cc_final: 0.7511 (mm-30) REVERT: D 186 TYR cc_start: 0.7719 (m-80) cc_final: 0.7339 (m-80) REVERT: D 190 PHE cc_start: 0.8551 (p90) cc_final: 0.8331 (p90) REVERT: D 195 THR cc_start: 0.7482 (OUTLIER) cc_final: 0.6975 (p) REVERT: D 197 LYS cc_start: 0.8368 (mtpt) cc_final: 0.7824 (mtpt) REVERT: D 218 THR cc_start: 0.8738 (p) cc_final: 0.8391 (t) REVERT: D 242 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7640 (mm-30) REVERT: D 247 ASP cc_start: 0.5992 (p0) cc_final: 0.5184 (p0) REVERT: D 254 ASP cc_start: 0.8307 (m-30) cc_final: 0.8055 (m-30) REVERT: D 283 ILE cc_start: 0.8628 (mt) cc_final: 0.8187 (mm) REVERT: D 300 LEU cc_start: 0.7551 (pp) cc_final: 0.7110 (pp) REVERT: D 303 LYS cc_start: 0.8202 (ttpt) cc_final: 0.7924 (ttpt) REVERT: D 318 THR cc_start: 0.7425 (p) cc_final: 0.7128 (m) REVERT: D 342 GLU cc_start: 0.7714 (tp30) cc_final: 0.7454 (tp30) REVERT: D 343 ASN cc_start: 0.7897 (p0) cc_final: 0.7377 (p0) REVERT: D 344 ASP cc_start: 0.7660 (t0) cc_final: 0.7384 (t0) REVERT: D 356 HIS cc_start: 0.8027 (m90) cc_final: 0.7614 (m-70) REVERT: D 378 LYS cc_start: 0.8515 (ptmt) cc_final: 0.8272 (ptmt) REVERT: D 406 THR cc_start: 0.0575 (OUTLIER) cc_final: 0.0334 (p) REVERT: E 9 ASN cc_start: 0.8429 (t0) cc_final: 0.7806 (t0) REVERT: E 24 TYR cc_start: 0.7934 (m-80) cc_final: 0.7474 (m-80) REVERT: E 52 LYS cc_start: 0.7800 (tttt) cc_final: 0.7245 (tttt) REVERT: E 54 LYS cc_start: 0.8301 (tppt) cc_final: 0.7946 (tppt) REVERT: E 113 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8375 (mt-10) REVERT: E 174 PHE cc_start: 0.7827 (m-80) cc_final: 0.7406 (m-80) REVERT: E 195 THR cc_start: 0.8835 (m) cc_final: 0.8456 (p) REVERT: E 197 LYS cc_start: 0.7811 (mmmt) cc_final: 0.7488 (mmmt) REVERT: E 203 ASP cc_start: 0.6632 (OUTLIER) cc_final: 0.6040 (m-30) REVERT: E 215 TYR cc_start: 0.5783 (t80) cc_final: 0.5456 (t80) REVERT: E 217 ASN cc_start: 0.8074 (m110) cc_final: 0.7215 (m110) REVERT: E 223 GLN cc_start: 0.7356 (mp-120) cc_final: 0.6613 (mp10) REVERT: E 226 GLN cc_start: 0.6200 (mp10) cc_final: 0.5920 (mp10) REVERT: E 235 THR cc_start: 0.7509 (t) cc_final: 0.6976 (p) REVERT: E 254 ASP cc_start: 0.8665 (m-30) cc_final: 0.8355 (t0) REVERT: E 341 LYS cc_start: 0.9020 (ttpt) cc_final: 0.8759 (ttpp) REVERT: E 366 PHE cc_start: 0.7760 (p90) cc_final: 0.7451 (p90) REVERT: E 368 LEU cc_start: 0.8721 (mt) cc_final: 0.8285 (mt) REVERT: E 369 GLN cc_start: 0.7712 (mm110) cc_final: 0.7336 (mm110) REVERT: P 186 TYR cc_start: 0.7656 (m-80) cc_final: 0.7395 (m-80) REVERT: P 244 TRP cc_start: 0.6938 (m-90) cc_final: 0.6060 (m-90) REVERT: P 245 ASN cc_start: 0.8694 (t0) cc_final: 0.8409 (p0) REVERT: Q 112 LYS cc_start: 0.8806 (mmmt) cc_final: 0.8500 (mmmt) REVERT: Q 114 PHE cc_start: 0.8341 (m-80) cc_final: 0.8013 (m-10) REVERT: Q 142 ARG cc_start: 0.6966 (ptm-80) cc_final: 0.6233 (ptm-80) REVERT: Q 143 ILE cc_start: 0.7023 (mt) cc_final: 0.6384 (pt) REVERT: Q 145 ASN cc_start: 0.7976 (t0) cc_final: 0.7775 (t0) REVERT: Q 163 TYR cc_start: 0.6390 (p90) cc_final: 0.6022 (p90) REVERT: R 123 ASN cc_start: 0.8348 (t160) cc_final: 0.8139 (t0) REVERT: R 134 PHE cc_start: 0.8588 (m-80) cc_final: 0.8263 (m-80) REVERT: R 139 VAL cc_start: 0.8238 (t) cc_final: 0.7911 (t) REVERT: R 170 MET cc_start: 0.7978 (mtp) cc_final: 0.7757 (mpp) REVERT: R 171 LYS cc_start: 0.8937 (ttpt) cc_final: 0.8691 (ttpt) REVERT: R 214 ARG cc_start: 0.8341 (mmt180) cc_final: 0.8132 (mmt180) REVERT: R 246 GLN cc_start: 0.9034 (tm-30) cc_final: 0.8767 (pp30) REVERT: S 112 LYS cc_start: 0.9303 (mmmt) cc_final: 0.9006 (mmmt) REVERT: S 114 PHE cc_start: 0.8528 (m-80) cc_final: 0.8038 (m-80) REVERT: S 123 ASN cc_start: 0.8828 (m-40) cc_final: 0.8523 (m110) REVERT: S 135 LYS cc_start: 0.8316 (tttt) cc_final: 0.7875 (ttpp) REVERT: S 168 GLN cc_start: 0.6822 (pm20) cc_final: 0.6350 (pm20) REVERT: S 181 LYS cc_start: 0.8495 (pmtt) cc_final: 0.8263 (pptt) REVERT: S 244 TRP cc_start: 0.8659 (m-90) cc_final: 0.8277 (m-90) REVERT: S 247 LYS cc_start: 0.8649 (mttt) cc_final: 0.8324 (mttt) REVERT: T 104 MET cc_start: 0.5084 (ptt) cc_final: 0.4827 (ptt) REVERT: T 106 MET cc_start: 0.7673 (ttm) cc_final: 0.7295 (ttm) REVERT: T 125 TYR cc_start: 0.7780 (m-80) cc_final: 0.6935 (m-80) REVERT: T 132 ARG cc_start: 0.7477 (mtt180) cc_final: 0.7171 (mtt180) REVERT: T 157 SER cc_start: 0.8993 (p) cc_final: 0.8698 (p) REVERT: T 190 HIS cc_start: 0.8811 (m90) cc_final: 0.8555 (m170) REVERT: T 247 LYS cc_start: 0.7702 (mttt) cc_final: 0.7356 (tptp) REVERT: a 64 TYR cc_start: 0.8156 (m-80) cc_final: 0.7821 (m-80) REVERT: a 65 MET cc_start: 0.6493 (ttm) cc_final: 0.6191 (ttm) REVERT: a 80 ASN cc_start: 0.8313 (t0) cc_final: 0.7647 (t0) REVERT: a 100 LEU cc_start: 0.7867 (tp) cc_final: 0.7481 (tp) REVERT: a 174 ASP cc_start: 0.7738 (t0) cc_final: 0.6944 (t0) REVERT: a 219 ASP cc_start: 0.7538 (t70) cc_final: 0.6094 (t70) REVERT: a 222 GLN cc_start: 0.8362 (mt0) cc_final: 0.7531 (mt0) REVERT: a 262 LYS cc_start: 0.8301 (mtpp) cc_final: 0.8083 (mtpp) REVERT: a 270 GLU cc_start: 0.7894 (tp30) cc_final: 0.7670 (tp30) REVERT: a 297 LEU cc_start: 0.8945 (mt) cc_final: 0.8702 (mt) REVERT: a 309 GLU cc_start: 0.7217 (pt0) cc_final: 0.6389 (pt0) REVERT: a 346 HIS cc_start: 0.5611 (OUTLIER) cc_final: 0.4126 (p-80) REVERT: a 376 MET cc_start: 0.8372 (mmm) cc_final: 0.8069 (mmm) REVERT: b 127 LYS cc_start: 0.8725 (mttt) cc_final: 0.8478 (mttt) REVERT: b 133 VAL cc_start: 0.8359 (t) cc_final: 0.6483 (p) REVERT: b 136 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7267 (mt-10) REVERT: b 143 GLU cc_start: 0.8307 (pt0) cc_final: 0.7970 (pt0) REVERT: b 167 HIS cc_start: 0.7009 (p90) cc_final: 0.6745 (p90) REVERT: b 232 LYS cc_start: 0.8798 (mttm) cc_final: 0.8458 (mtpp) REVERT: b 239 ARG cc_start: 0.7392 (OUTLIER) cc_final: 0.6766 (mpt-90) REVERT: b 246 ASP cc_start: 0.8776 (t0) cc_final: 0.8454 (t0) REVERT: b 251 LYS cc_start: 0.8462 (pttp) cc_final: 0.7745 (mmtt) REVERT: b 267 LEU cc_start: 0.8917 (OUTLIER) cc_final: 0.8539 (tp) REVERT: b 276 LYS cc_start: 0.8812 (ptmt) cc_final: 0.8475 (ptmt) REVERT: b 306 GLN cc_start: 0.8590 (pm20) cc_final: 0.8265 (pm20) REVERT: b 321 GLU cc_start: 0.7777 (tp30) cc_final: 0.6883 (tp30) REVERT: b 353 VAL cc_start: 0.6903 (OUTLIER) cc_final: 0.6154 (t) REVERT: b 356 TYR cc_start: 0.2876 (t80) cc_final: 0.2650 (t80) REVERT: b 357 TYR cc_start: 0.6210 (m-80) cc_final: 0.5870 (m-80) REVERT: b 379 CYS cc_start: 0.8535 (m) cc_final: 0.8234 (m) REVERT: c 10 LYS cc_start: 0.8843 (mtpt) cc_final: 0.8573 (mtpt) REVERT: c 15 TYR cc_start: 0.6626 (OUTLIER) cc_final: 0.6015 (m-80) REVERT: c 120 HIS cc_start: 0.8040 (m-70) cc_final: 0.7326 (m-70) REVERT: c 219 ASP cc_start: 0.7993 (m-30) cc_final: 0.7516 (p0) REVERT: c 233 TRP cc_start: 0.6614 (m-10) cc_final: 0.6240 (m-10) REVERT: c 251 LYS cc_start: 0.8167 (pttm) cc_final: 0.7801 (mmtt) REVERT: c 256 PHE cc_start: 0.7385 (m-10) cc_final: 0.6980 (m-10) REVERT: c 302 ASN cc_start: 0.9207 (t0) cc_final: 0.9003 (t0) REVERT: c 325 TYR cc_start: 0.7372 (p90) cc_final: 0.6926 (p90) REVERT: c 358 ASN cc_start: 0.8807 (m110) cc_final: 0.8510 (m-40) REVERT: c 376 MET cc_start: 0.8212 (ttt) cc_final: 0.7705 (ttt) REVERT: c 407 ILE cc_start: 0.8192 (mt) cc_final: 0.7856 (tp) REVERT: d 8 GLN cc_start: 0.8144 (tm-30) cc_final: 0.7747 (tp40) REVERT: d 21 ASN cc_start: 0.8606 (t0) cc_final: 0.7610 (t0) REVERT: d 64 TYR cc_start: 0.7916 (m-80) cc_final: 0.7504 (m-80) REVERT: d 65 MET cc_start: 0.7081 (ttm) cc_final: 0.6838 (ttm) REVERT: d 77 LYS cc_start: 0.9121 (mttt) cc_final: 0.8729 (mmtm) REVERT: d 78 ILE cc_start: 0.9244 (tt) cc_final: 0.8965 (mt) REVERT: d 80 ASN cc_start: 0.8346 (t0) cc_final: 0.8097 (t0) REVERT: d 84 ARG cc_start: 0.7359 (ttp-170) cc_final: 0.7092 (ttp-170) REVERT: d 102 GLN cc_start: 0.8608 (tm-30) cc_final: 0.8204 (tm-30) REVERT: d 129 GLU cc_start: 0.7389 (tt0) cc_final: 0.7045 (tt0) REVERT: d 139 ARG cc_start: 0.7955 (OUTLIER) cc_final: 0.7618 (mtt90) REVERT: d 143 GLU cc_start: 0.7963 (pt0) cc_final: 0.7745 (pt0) REVERT: d 166 MET cc_start: 0.6260 (OUTLIER) cc_final: 0.6015 (ppp) REVERT: d 184 LYS cc_start: 0.8636 (mttp) cc_final: 0.8378 (ptmt) REVERT: d 203 ASP cc_start: 0.7725 (m-30) cc_final: 0.7090 (t0) REVERT: d 219 ASP cc_start: 0.8395 (m-30) cc_final: 0.7866 (p0) REVERT: d 233 TRP cc_start: 0.7564 (m-10) cc_final: 0.7160 (m-10) REVERT: d 248 PHE cc_start: 0.6908 (m-80) cc_final: 0.6622 (m-80) REVERT: d 257 VAL cc_start: 0.8823 (m) cc_final: 0.8604 (p) REVERT: d 270 GLU cc_start: 0.8245 (tp30) cc_final: 0.7951 (tp30) REVERT: d 276 LYS cc_start: 0.9157 (ptpt) cc_final: 0.8818 (ptpt) REVERT: d 278 ARG cc_start: 0.8974 (mmm160) cc_final: 0.8670 (mtp85) REVERT: d 282 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8135 (pp) REVERT: d 287 ASP cc_start: 0.7751 (t70) cc_final: 0.7387 (t70) REVERT: d 333 LYS cc_start: 0.8798 (mttt) cc_final: 0.8396 (mttt) REVERT: d 376 MET cc_start: 0.8677 (mtm) cc_final: 0.8344 (mtm) REVERT: d 384 TRP cc_start: 0.7469 (t60) cc_final: 0.7234 (t60) REVERT: d 398 LYS cc_start: 0.8492 (mttt) cc_final: 0.8227 (mttt) REVERT: d 408 LEU cc_start: 0.8814 (mp) cc_final: 0.8553 (tt) REVERT: d 419 ARG cc_start: 0.3729 (OUTLIER) cc_final: 0.3179 (mpt180) REVERT: e 34 GLU cc_start: 0.7976 (pp20) cc_final: 0.7637 (pp20) REVERT: e 39 ASP cc_start: 0.6381 (m-30) cc_final: 0.5885 (t70) REVERT: e 64 TYR cc_start: 0.7730 (m-80) cc_final: 0.7451 (t80) REVERT: e 69 ASN cc_start: 0.7055 (t0) cc_final: 0.6507 (p0) REVERT: e 82 HIS cc_start: 0.6274 (m90) cc_final: 0.5952 (m90) REVERT: e 97 TYR cc_start: 0.3768 (m-80) cc_final: 0.3080 (m-10) REVERT: e 120 HIS cc_start: 0.7502 (m-70) cc_final: 0.7225 (m90) REVERT: e 136 GLU cc_start: 0.7630 (mt-10) cc_final: 0.6883 (mt-10) REVERT: e 151 ASN cc_start: 0.6565 (p0) cc_final: 0.6264 (m-40) REVERT: e 162 HIS cc_start: 0.6225 (OUTLIER) cc_final: 0.5818 (t-90) REVERT: e 163 TYR cc_start: 0.7190 (m-80) cc_final: 0.6905 (m-80) REVERT: e 203 ASP cc_start: 0.7720 (OUTLIER) cc_final: 0.6966 (p0) REVERT: e 228 ILE cc_start: 0.7432 (mm) cc_final: 0.6194 (mm) REVERT: e 239 ARG cc_start: 0.4769 (OUTLIER) cc_final: 0.4036 (mtt90) REVERT: e 272 LEU cc_start: 0.8031 (mt) cc_final: 0.7804 (mt) REVERT: e 287 ASP cc_start: 0.7389 (p0) cc_final: 0.7043 (p0) REVERT: e 300 ASP cc_start: 0.7714 (t70) cc_final: 0.7443 (t70) REVERT: e 306 GLN cc_start: 0.7548 (tt0) cc_final: 0.7311 (pp30) REVERT: e 324 GLU cc_start: 0.7027 (tt0) cc_final: 0.6511 (mt-10) REVERT: e 325 TYR cc_start: 0.8175 (p90) cc_final: 0.7859 (p90) REVERT: e 333 LYS cc_start: 0.7524 (mttt) cc_final: 0.7258 (mttt) REVERT: e 391 ASN cc_start: 0.7997 (OUTLIER) cc_final: 0.7669 (p0) REVERT: e 397 TYR cc_start: 0.7686 (OUTLIER) cc_final: 0.7209 (m-80) outliers start: 371 outliers final: 209 residues processed: 1929 average time/residue: 0.2687 time to fit residues: 845.2648 Evaluate side-chains 1816 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 237 poor density : 1579 time to evaluate : 1.684 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 22 CYS Chi-restraints excluded: chain 1 residue 93 VAL Chi-restraints excluded: chain 1 residue 95 PHE Chi-restraints excluded: chain 1 residue 96 CYS Chi-restraints excluded: chain 1 residue 160 TYR Chi-restraints excluded: chain 2 residue 57 VAL Chi-restraints excluded: chain 2 residue 95 MET Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 80 VAL Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 234 PHE Chi-restraints excluded: chain A residue 242 GLU Chi-restraints excluded: chain A residue 244 TRP Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 294 THR Chi-restraints excluded: chain A residue 303 LYS Chi-restraints excluded: chain A residue 329 CYS Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 370 VAL Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 387 HIS Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 424 LEU Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 18 LEU Chi-restraints excluded: chain B residue 28 HIS Chi-restraints excluded: chain B residue 68 CYS Chi-restraints excluded: chain B residue 82 THR Chi-restraints excluded: chain B residue 150 ASN Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain B residue 224 ARG Chi-restraints excluded: chain B residue 241 PHE Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 298 SER Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 391 TYR Chi-restraints excluded: chain B residue 410 TRP Chi-restraints excluded: chain B residue 434 LEU Chi-restraints excluded: chain C residue 18 LEU Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 95 PHE Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 129 VAL Chi-restraints excluded: chain C residue 140 VAL Chi-restraints excluded: chain C residue 162 LEU Chi-restraints excluded: chain C residue 185 VAL Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain C residue 242 GLU Chi-restraints excluded: chain C residue 294 THR Chi-restraints excluded: chain C residue 297 VAL Chi-restraints excluded: chain C residue 337 VAL Chi-restraints excluded: chain C residue 344 ASP Chi-restraints excluded: chain C residue 371 CYS Chi-restraints excluded: chain C residue 380 ASP Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 400 THR Chi-restraints excluded: chain C residue 432 VAL Chi-restraints excluded: chain D residue 19 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 42 THR Chi-restraints excluded: chain D residue 113 GLU Chi-restraints excluded: chain D residue 123 LYS Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 337 VAL Chi-restraints excluded: chain D residue 345 VAL Chi-restraints excluded: chain D residue 386 ASP Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain D residue 406 THR Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 13 ILE Chi-restraints excluded: chain E residue 28 HIS Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 61 LYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 98 THR Chi-restraints excluded: chain E residue 111 SER Chi-restraints excluded: chain E residue 150 ASN Chi-restraints excluded: chain E residue 159 ASP Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain E residue 203 ASP Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 244 TRP Chi-restraints excluded: chain E residue 247 ASP Chi-restraints excluded: chain E residue 255 VAL Chi-restraints excluded: chain E residue 305 THR Chi-restraints excluded: chain E residue 340 ILE Chi-restraints excluded: chain E residue 356 HIS Chi-restraints excluded: chain E residue 367 LYS Chi-restraints excluded: chain E residue 377 CYS Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 396 THR Chi-restraints excluded: chain E residue 424 LEU Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 155 LYS Chi-restraints excluded: chain P residue 177 TYR Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 166 VAL Chi-restraints excluded: chain Q residue 250 THR Chi-restraints excluded: chain Q residue 254 THR Chi-restraints excluded: chain R residue 158 ILE Chi-restraints excluded: chain R residue 178 THR Chi-restraints excluded: chain R residue 193 VAL Chi-restraints excluded: chain R residue 206 VAL Chi-restraints excluded: chain R residue 242 VAL Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain S residue 143 ILE Chi-restraints excluded: chain S residue 155 LYS Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 206 VAL Chi-restraints excluded: chain S residue 223 VAL Chi-restraints excluded: chain S residue 243 THR Chi-restraints excluded: chain T residue 113 THR Chi-restraints excluded: chain T residue 129 VAL Chi-restraints excluded: chain T residue 188 TRP Chi-restraints excluded: chain T residue 197 ASN Chi-restraints excluded: chain T residue 254 THR Chi-restraints excluded: chain a residue 16 ILE Chi-restraints excluded: chain a residue 94 HIS Chi-restraints excluded: chain a residue 118 ASN Chi-restraints excluded: chain a residue 127 LYS Chi-restraints excluded: chain a residue 157 ARG Chi-restraints excluded: chain a residue 167 HIS Chi-restraints excluded: chain a residue 184 LYS Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 221 LYS Chi-restraints excluded: chain a residue 247 THR Chi-restraints excluded: chain a residue 252 LEU Chi-restraints excluded: chain a residue 273 VAL Chi-restraints excluded: chain a residue 317 THR Chi-restraints excluded: chain a residue 326 THR Chi-restraints excluded: chain a residue 346 HIS Chi-restraints excluded: chain a residue 352 VAL Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain a residue 404 GLN Chi-restraints excluded: chain b residue 16 ILE Chi-restraints excluded: chain b residue 27 CYS Chi-restraints excluded: chain b residue 36 VAL Chi-restraints excluded: chain b residue 53 PHE Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 110 THR Chi-restraints excluded: chain b residue 201 CYS Chi-restraints excluded: chain b residue 208 ILE Chi-restraints excluded: chain b residue 221 LYS Chi-restraints excluded: chain b residue 239 ARG Chi-restraints excluded: chain b residue 247 THR Chi-restraints excluded: chain b residue 264 ILE Chi-restraints excluded: chain b residue 267 LEU Chi-restraints excluded: chain b residue 281 ILE Chi-restraints excluded: chain b residue 283 HIS Chi-restraints excluded: chain b residue 284 LEU Chi-restraints excluded: chain b residue 309 GLU Chi-restraints excluded: chain b residue 310 ARG Chi-restraints excluded: chain b residue 316 PHE Chi-restraints excluded: chain b residue 317 THR Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 325 TYR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 368 LEU Chi-restraints excluded: chain b residue 377 VAL Chi-restraints excluded: chain c residue 15 TYR Chi-restraints excluded: chain c residue 22 CYS Chi-restraints excluded: chain c residue 24 HIS Chi-restraints excluded: chain c residue 77 LYS Chi-restraints excluded: chain c residue 83 VAL Chi-restraints excluded: chain c residue 94 HIS Chi-restraints excluded: chain c residue 99 ILE Chi-restraints excluded: chain c residue 184 LYS Chi-restraints excluded: chain c residue 199 CYS Chi-restraints excluded: chain c residue 205 ARG Chi-restraints excluded: chain c residue 226 TYR Chi-restraints excluded: chain c residue 240 LEU Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 364 THR Chi-restraints excluded: chain c residue 366 ILE Chi-restraints excluded: chain c residue 371 CYS Chi-restraints excluded: chain c residue 394 ILE Chi-restraints excluded: chain c residue 395 THR Chi-restraints excluded: chain c residue 402 ASN Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 71 LYS Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 94 HIS Chi-restraints excluded: chain d residue 99 ILE Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 139 ARG Chi-restraints excluded: chain d residue 156 LYS Chi-restraints excluded: chain d residue 163 TYR Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 166 MET Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 196 LYS Chi-restraints excluded: chain d residue 226 TYR Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 247 THR Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 326 THR Chi-restraints excluded: chain d residue 344 ASN Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 397 TYR Chi-restraints excluded: chain d residue 419 ARG Chi-restraints excluded: chain e residue 127 LYS Chi-restraints excluded: chain e residue 150 CYS Chi-restraints excluded: chain e residue 155 HIS Chi-restraints excluded: chain e residue 162 HIS Chi-restraints excluded: chain e residue 198 TYR Chi-restraints excluded: chain e residue 203 ASP Chi-restraints excluded: chain e residue 221 LYS Chi-restraints excluded: chain e residue 239 ARG Chi-restraints excluded: chain e residue 264 ILE Chi-restraints excluded: chain e residue 279 THR Chi-restraints excluded: chain e residue 290 THR Chi-restraints excluded: chain e residue 294 THR Chi-restraints excluded: chain e residue 317 THR Chi-restraints excluded: chain e residue 326 THR Chi-restraints excluded: chain e residue 374 ILE Chi-restraints excluded: chain e residue 391 ASN Chi-restraints excluded: chain e residue 395 THR Chi-restraints excluded: chain e residue 397 TYR Chi-restraints excluded: chain e residue 409 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 435 optimal weight: 8.9990 chunk 535 optimal weight: 0.0470 chunk 474 optimal weight: 3.9990 chunk 57 optimal weight: 10.0000 chunk 240 optimal weight: 9.9990 chunk 204 optimal weight: 2.9990 chunk 176 optimal weight: 2.9990 chunk 335 optimal weight: 0.6980 chunk 83 optimal weight: 3.9990 chunk 213 optimal weight: 0.0000 chunk 333 optimal weight: 10.0000 overall best weight: 1.3486 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** 1 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 9 ASN A 217 ASN ** A 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 328 ASN B 150 ASN ** B 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 217 ASN ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 HIS ** B 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 328 ASN ** C 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 363 HIS D 369 GLN ** D 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 9 ASN E 219 ASN E 361 ASN E 363 HIS P 123 ASN Q 138 HIS ** Q 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 123 ASN R 197 ASN R 198 ASN ** S 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 114 HIS a 167 HIS b 155 HIS ** b 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 48 GLN c 73 GLN c 114 HIS ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 253 HIS d 283 HIS ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 391 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4102 r_free = 0.4102 target = 0.147566 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3716 r_free = 0.3716 target = 0.120106 restraints weight = 103634.004| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3767 r_free = 0.3767 target = 0.123782 restraints weight = 55502.580| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3801 r_free = 0.3801 target = 0.126203 restraints weight = 35145.750| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3824 r_free = 0.3824 target = 0.127841 restraints weight = 25003.356| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.128933 restraints weight = 19427.329| |-----------------------------------------------------------------------------| r_work (final): 0.3848 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7230 moved from start: 0.4720 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 44190 Z= 0.161 Angle : 0.820 18.528 60302 Z= 0.410 Chirality : 0.050 0.531 6762 Planarity : 0.006 0.107 7722 Dihedral : 8.859 83.248 6543 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 13.18 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.19 % Favored : 91.63 % Rotamer: Outliers : 6.99 % Allowed : 22.80 % Favored : 70.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.40 % 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: -2.02 (0.11), residues: 5497 helix: -0.38 (0.24), residues: 513 sheet: -0.93 (0.14), residues: 1326 loop : -1.73 (0.10), residues: 3658 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG S 199 TYR 0.028 0.002 TYR B 76 PHE 0.019 0.002 PHE a 6 TRP 0.035 0.002 TRP e 336 HIS 0.016 0.001 HIS a 167 Details of bonding type rmsd/Z covalent geometry : bond 0.00359 / 0.16 (44101) covalent geometry : angle 0.79518 / 0.40 (60112) SS BOND : bond 0.00628 / 0.33 ( 74) SS BOND : angle 2.11754 / 1.51 ( 148) hydrogen bonds : bond 0.04357 / 2.76 ( 1236) hydrogen bonds : angle 6.51806 / 4.47 ( 3048) Misc. bond : bond 0.00559 / 0.29 ( 1) link_BETA1-4 : bond 0.03573 / 1.69 ( 8) link_BETA1-4 : angle 7.78426 / 5.41 ( 24) link_NAG-ASN : bond 0.00733 / 0.48 ( 6) link_NAG-ASN : angle 4.55476 / 2.38 ( 18) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1975 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 330 poor density : 1645 time to evaluate : 1.571 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: 1 10 GLU cc_start: 0.7640 (pt0) cc_final: 0.6690 (pm20) REVERT: 1 57 THR cc_start: 0.7420 (m) cc_final: 0.7013 (p) REVERT: 1 68 LEU cc_start: 0.8003 (tp) cc_final: 0.7427 (tp) REVERT: 1 69 THR cc_start: 0.7656 (m) cc_final: 0.7128 (p) REVERT: 1 73 ASP cc_start: 0.7584 (t0) cc_final: 0.7253 (t70) REVERT: 1 96 CYS cc_start: 0.3803 (OUTLIER) cc_final: 0.3405 (m) REVERT: 2 17 GLU cc_start: 0.8467 (tm-30) cc_final: 0.8140 (tm-30) REVERT: 2 41 TRP cc_start: 0.5942 (m100) cc_final: 0.5004 (m100) REVERT: 2 92 TYR cc_start: 0.7356 (m-80) cc_final: 0.6901 (m-80) REVERT: A 45 GLU cc_start: 0.8414 (mm-30) cc_final: 0.8133 (tp30) REVERT: A 75 ASP cc_start: 0.7947 (OUTLIER) cc_final: 0.7612 (m-30) REVERT: A 87 PHE cc_start: 0.7009 (m-80) cc_final: 0.5962 (m-80) REVERT: A 97 ASP cc_start: 0.9048 (t0) cc_final: 0.8807 (t0) REVERT: A 120 LYS cc_start: 0.8532 (mtmm) cc_final: 0.8279 (mtpt) REVERT: A 130 GLN cc_start: 0.8343 (pt0) cc_final: 0.7707 (mp-120) REVERT: A 132 MET cc_start: 0.8292 (tpp) cc_final: 0.7873 (tpp) REVERT: A 175 ASP cc_start: 0.8127 (m-30) cc_final: 0.7924 (m-30) REVERT: A 200 SER cc_start: 0.9061 (t) cc_final: 0.8734 (t) REVERT: A 220 LEU cc_start: 0.8532 (mt) cc_final: 0.8067 (mt) REVERT: A 270 GLU cc_start: 0.7497 (OUTLIER) cc_final: 0.6594 (tm-30) REVERT: A 271 ASN cc_start: 0.7725 (m110) cc_final: 0.7254 (m-40) REVERT: A 282 ASP cc_start: 0.7987 (t0) cc_final: 0.7707 (t70) REVERT: A 288 PHE cc_start: 0.7630 (p90) cc_final: 0.7179 (p90) REVERT: A 303 LYS cc_start: 0.9094 (OUTLIER) cc_final: 0.8498 (tmmm) REVERT: A 313 PHE cc_start: 0.8562 (m-10) cc_final: 0.8299 (m-10) REVERT: A 367 LYS cc_start: 0.8969 (ptmt) cc_final: 0.8477 (ptmt) REVERT: A 372 THR cc_start: 0.9289 (p) cc_final: 0.9086 (t) REVERT: A 412 LYS cc_start: 0.8519 (tptp) cc_final: 0.7804 (tptp) REVERT: B 10 LYS cc_start: 0.8919 (tppt) cc_final: 0.8271 (tppt) REVERT: B 34 VAL cc_start: 0.8288 (OUTLIER) cc_final: 0.8087 (m) REVERT: B 39 ILE cc_start: 0.8806 (OUTLIER) cc_final: 0.8411 (tp) REVERT: B 54 LYS cc_start: 0.8640 (ptpp) cc_final: 0.8060 (ptpp) REVERT: B 55 VAL cc_start: 0.8578 (t) cc_final: 0.8335 (m) REVERT: B 71 LYS cc_start: 0.8178 (ttmt) cc_final: 0.7869 (mmmm) REVERT: B 88 MET cc_start: 0.7752 (ttm) cc_final: 0.7477 (ttm) REVERT: B 99 GLU cc_start: 0.8310 (mm-30) cc_final: 0.7911 (mm-30) REVERT: B 123 LYS cc_start: 0.7554 (mtpp) cc_final: 0.7332 (mtpp) REVERT: B 132 MET cc_start: 0.7687 (ttt) cc_final: 0.7372 (ttt) REVERT: B 141 SER cc_start: 0.7256 (m) cc_final: 0.7033 (t) REVERT: B 143 ARG cc_start: 0.6858 (mtm180) cc_final: 0.6518 (mmm-85) REVERT: B 159 ASP cc_start: 0.8607 (p0) cc_final: 0.7513 (p0) REVERT: B 161 LYS cc_start: 0.7620 (mmpt) cc_final: 0.7308 (mmpt) REVERT: B 175 ASP cc_start: 0.6970 (m-30) cc_final: 0.6678 (m-30) REVERT: B 177 LYS cc_start: 0.8706 (ptpt) cc_final: 0.8400 (ptmt) REVERT: B 192 GLU cc_start: 0.7827 (mm-30) cc_final: 0.7181 (mt-10) REVERT: B 209 SER cc_start: 0.8507 (m) cc_final: 0.8111 (p) REVERT: B 224 ARG cc_start: 0.7823 (ttp-170) cc_final: 0.7370 (ttm-80) REVERT: B 229 ILE cc_start: 0.8450 (mt) cc_final: 0.8162 (mm) REVERT: B 271 ASN cc_start: 0.7526 (m-40) cc_final: 0.7302 (m110) REVERT: B 282 ASP cc_start: 0.7938 (t70) cc_final: 0.7717 (t0) REVERT: B 293 GLU cc_start: 0.7889 (mp0) cc_final: 0.7515 (mp0) REVERT: B 299 ASP cc_start: 0.8444 (t0) cc_final: 0.8182 (t0) REVERT: B 369 GLN cc_start: 0.8222 (tt0) cc_final: 0.7972 (tp-100) REVERT: B 377 CYS cc_start: 0.6806 (m) cc_final: 0.6558 (m) REVERT: B 396 THR cc_start: 0.8281 (t) cc_final: 0.8034 (p) REVERT: B 414 LEU cc_start: 0.8438 (mt) cc_final: 0.8201 (mt) REVERT: C 19 VAL cc_start: 0.8110 (t) cc_final: 0.7690 (m) REVERT: C 31 ILE cc_start: 0.8241 (OUTLIER) cc_final: 0.7987 (tt) REVERT: C 100 ASN cc_start: 0.7785 (t0) cc_final: 0.7479 (t0) REVERT: C 103 MET cc_start: 0.7311 (tmm) cc_final: 0.6848 (tmm) REVERT: C 120 LYS cc_start: 0.7675 (mtpp) cc_final: 0.7426 (mtmm) REVERT: C 123 LYS cc_start: 0.8387 (tptp) cc_final: 0.7868 (ttmm) REVERT: C 132 MET cc_start: 0.7994 (tpp) cc_final: 0.7395 (tpp) REVERT: C 163 ILE cc_start: 0.8933 (mt) cc_final: 0.8507 (mm) REVERT: C 180 VAL cc_start: 0.8338 (t) cc_final: 0.7778 (m) REVERT: C 207 ARG cc_start: 0.8885 (tpp80) cc_final: 0.8151 (tpp-160) REVERT: C 219 ASN cc_start: 0.9183 (t0) cc_final: 0.8789 (t0) REVERT: C 229 ILE cc_start: 0.9143 (mp) cc_final: 0.8916 (mp) REVERT: C 318 THR cc_start: 0.8526 (m) cc_final: 0.8156 (p) REVERT: C 325 LYS cc_start: 0.8767 (ttpp) cc_final: 0.8106 (ttpp) REVERT: C 341 LYS cc_start: 0.8906 (tttp) cc_final: 0.8679 (tttp) REVERT: C 380 ASP cc_start: 0.7230 (OUTLIER) cc_final: 0.6670 (m-30) REVERT: D 37 ARG cc_start: 0.7089 (mtm110) cc_final: 0.6467 (mtm110) REVERT: D 67 GLN cc_start: 0.8529 (mp10) cc_final: 0.8098 (mp10) REVERT: D 85 TYR cc_start: 0.8337 (t80) cc_final: 0.8077 (t80) REVERT: D 103 MET cc_start: 0.7266 (ttm) cc_final: 0.6922 (tmm) REVERT: D 175 ASP cc_start: 0.8355 (t0) cc_final: 0.8022 (t0) REVERT: D 177 LYS cc_start: 0.7813 (ptmm) cc_final: 0.7601 (pttp) REVERT: D 186 TYR cc_start: 0.7919 (m-80) cc_final: 0.7579 (m-80) REVERT: D 188 TYR cc_start: 0.8318 (t80) cc_final: 0.7924 (t80) REVERT: D 189 ASP cc_start: 0.8817 (t70) cc_final: 0.8554 (t0) REVERT: D 195 THR cc_start: 0.7532 (OUTLIER) cc_final: 0.7011 (p) REVERT: D 197 LYS cc_start: 0.8294 (mtpt) cc_final: 0.7825 (mtpt) REVERT: D 218 THR cc_start: 0.8754 (p) cc_final: 0.8393 (t) REVERT: D 242 GLU cc_start: 0.8189 (mm-30) cc_final: 0.7529 (mm-30) REVERT: D 247 ASP cc_start: 0.6023 (p0) cc_final: 0.5419 (p0) REVERT: D 254 ASP cc_start: 0.8371 (m-30) cc_final: 0.8113 (m-30) REVERT: D 300 LEU cc_start: 0.7815 (pp) cc_final: 0.7453 (pt) REVERT: D 303 LYS cc_start: 0.8246 (ttpt) cc_final: 0.7966 (ttpt) REVERT: D 318 THR cc_start: 0.7619 (p) cc_final: 0.7377 (m) REVERT: D 356 HIS cc_start: 0.8044 (m90) cc_final: 0.7788 (m170) REVERT: D 378 LYS cc_start: 0.8525 (ptmt) cc_final: 0.8306 (ptmt) REVERT: D 406 THR cc_start: 0.0176 (OUTLIER) cc_final: -0.0036 (p) REVERT: E 9 ASN cc_start: 0.8426 (t0) cc_final: 0.7741 (t0) REVERT: E 28 HIS cc_start: 0.5955 (p90) cc_final: 0.5442 (p90) REVERT: E 52 LYS cc_start: 0.7725 (tttt) cc_final: 0.7444 (tttt) REVERT: E 54 LYS cc_start: 0.8297 (tppt) cc_final: 0.7783 (tppt) REVERT: E 107 TYR cc_start: 0.6955 (p90) cc_final: 0.6574 (p90) REVERT: E 113 GLU cc_start: 0.8980 (mm-30) cc_final: 0.8279 (mt-10) REVERT: E 133 VAL cc_start: 0.9014 (p) cc_final: 0.8797 (p) REVERT: E 174 PHE cc_start: 0.7881 (m-80) cc_final: 0.7369 (m-80) REVERT: E 189 ASP cc_start: 0.8232 (OUTLIER) cc_final: 0.7884 (m-30) REVERT: E 195 THR cc_start: 0.8858 (m) cc_final: 0.8521 (p) REVERT: E 197 LYS cc_start: 0.7911 (mmmt) cc_final: 0.7483 (mmmt) REVERT: E 203 ASP cc_start: 0.6643 (OUTLIER) cc_final: 0.5898 (m-30) REVERT: E 217 ASN cc_start: 0.7968 (m110) cc_final: 0.7255 (m-40) REVERT: E 232 THR cc_start: 0.8164 (OUTLIER) cc_final: 0.7505 (p) REVERT: E 235 THR cc_start: 0.7462 (t) cc_final: 0.7095 (p) REVERT: E 254 ASP cc_start: 0.8689 (m-30) cc_final: 0.8261 (t70) REVERT: E 366 PHE cc_start: 0.7958 (p90) cc_final: 0.7374 (p90) REVERT: E 367 LYS cc_start: 0.6695 (OUTLIER) cc_final: 0.6216 (ttpp) REVERT: E 368 LEU cc_start: 0.8721 (mt) cc_final: 0.8001 (mt) REVERT: P 112 LYS cc_start: 0.8876 (mmmt) cc_final: 0.8672 (mmmt) REVERT: P 168 GLN cc_start: 0.7534 (mm110) cc_final: 0.7323 (tp40) REVERT: P 186 TYR cc_start: 0.7703 (m-80) cc_final: 0.7246 (m-80) REVERT: P 245 ASN cc_start: 0.8640 (t0) cc_final: 0.8320 (p0) REVERT: Q 112 LYS cc_start: 0.8896 (mmmt) cc_final: 0.8534 (mmmt) REVERT: Q 142 ARG cc_start: 0.7177 (ptm-80) cc_final: 0.6856 (ptm-80) REVERT: Q 143 ILE cc_start: 0.7606 (mt) cc_final: 0.7092 (mp) REVERT: Q 160 ASP cc_start: 0.7627 (t0) cc_final: 0.7373 (t0) REVERT: Q 163 TYR cc_start: 0.6549 (p90) cc_final: 0.6206 (p90) REVERT: R 117 MET cc_start: 0.8286 (mmp) cc_final: 0.7904 (mmp) REVERT: R 134 PHE cc_start: 0.8597 (m-80) cc_final: 0.8273 (m-80) REVERT: R 168 GLN cc_start: 0.8889 (mp10) cc_final: 0.7543 (tm-30) REVERT: R 171 LYS cc_start: 0.8974 (ttpt) cc_final: 0.8718 (ttpt) REVERT: R 214 ARG cc_start: 0.8387 (mmt180) cc_final: 0.7932 (mmt90) REVERT: S 112 LYS cc_start: 0.9331 (mmmt) cc_final: 0.8942 (mmmt) REVERT: S 114 PHE cc_start: 0.8545 (m-80) cc_final: 0.8052 (m-80) REVERT: S 162 GLU cc_start: 0.7087 (mt-10) cc_final: 0.6643 (mt-10) REVERT: S 181 LYS cc_start: 0.8478 (pmtt) cc_final: 0.8234 (pptt) REVERT: S 190 HIS cc_start: 0.8414 (m90) cc_final: 0.7912 (m90) REVERT: S 200 PHE cc_start: 0.7674 (m-10) cc_final: 0.7456 (m-10) REVERT: S 244 TRP cc_start: 0.8437 (m-90) cc_final: 0.8103 (m-90) REVERT: T 104 MET cc_start: 0.5204 (ptt) cc_final: 0.4900 (ptt) REVERT: T 106 MET cc_start: 0.7731 (ttm) cc_final: 0.7330 (ttm) REVERT: T 125 TYR cc_start: 0.7747 (m-80) cc_final: 0.6773 (m-80) REVERT: T 132 ARG cc_start: 0.7415 (mtt180) cc_final: 0.7155 (mtt180) REVERT: T 153 LEU cc_start: 0.7692 (pt) cc_final: 0.7315 (pt) REVERT: T 155 LYS cc_start: 0.8689 (mmmm) cc_final: 0.8184 (tptp) REVERT: T 160 ASP cc_start: 0.7819 (t0) cc_final: 0.7544 (t0) REVERT: T 176 GLN cc_start: 0.8648 (tp-100) cc_final: 0.8307 (tp-100) REVERT: T 177 TYR cc_start: 0.7271 (p90) cc_final: 0.6900 (p90) REVERT: T 181 LYS cc_start: 0.8560 (pmtt) cc_final: 0.8219 (pptt) REVERT: T 247 LYS cc_start: 0.7723 (mttt) cc_final: 0.7371 (tptp) REVERT: a 52 MET cc_start: 0.5340 (mtt) cc_final: 0.4601 (mpp) REVERT: a 64 TYR cc_start: 0.8231 (m-80) cc_final: 0.7716 (m-80) REVERT: a 80 ASN cc_start: 0.8363 (t0) cc_final: 0.7703 (t0) REVERT: a 219 ASP cc_start: 0.7754 (t70) cc_final: 0.6141 (p0) REVERT: a 222 GLN cc_start: 0.8380 (mt0) cc_final: 0.7278 (mt0) REVERT: a 297 LEU cc_start: 0.8904 (mt) cc_final: 0.8691 (mt) REVERT: a 309 GLU cc_start: 0.7039 (pt0) cc_final: 0.6748 (pt0) REVERT: a 339 GLU cc_start: 0.7135 (mp0) cc_final: 0.6756 (mt-10) REVERT: a 340 SER cc_start: 0.6636 (t) cc_final: 0.6210 (p) REVERT: a 357 TYR cc_start: 0.3144 (OUTLIER) cc_final: 0.2233 (m-80) REVERT: a 376 MET cc_start: 0.8330 (mmm) cc_final: 0.7939 (tmm) REVERT: b 48 GLN cc_start: 0.7751 (tt0) cc_final: 0.6950 (mt0) REVERT: b 49 THR cc_start: 0.8681 (OUTLIER) cc_final: 0.8149 (p) REVERT: b 91 LEU cc_start: 0.9117 (tp) cc_final: 0.8840 (tp) REVERT: b 97 TYR cc_start: 0.6040 (m-10) cc_final: 0.5777 (m-10) REVERT: b 120 HIS cc_start: 0.6888 (m-70) cc_final: 0.6323 (m-70) REVERT: b 133 VAL cc_start: 0.7706 (t) cc_final: 0.7225 (p) REVERT: b 136 GLU cc_start: 0.7500 (mt-10) cc_final: 0.7282 (mt-10) REVERT: b 143 GLU cc_start: 0.8362 (pt0) cc_final: 0.7935 (pt0) REVERT: b 151 ASN cc_start: 0.8038 (p0) cc_final: 0.7794 (p0) REVERT: b 153 TYR cc_start: 0.8497 (m-10) cc_final: 0.8239 (m-10) REVERT: b 167 HIS cc_start: 0.7251 (p90) cc_final: 0.6811 (p90) REVERT: b 226 TYR cc_start: 0.7171 (m-80) cc_final: 0.6754 (m-10) REVERT: b 229 ASP cc_start: 0.6848 (OUTLIER) cc_final: 0.6454 (p0) REVERT: b 231 LYS cc_start: 0.8209 (mmtp) cc_final: 0.7975 (mmtp) REVERT: b 232 LYS cc_start: 0.8684 (mttm) cc_final: 0.8276 (ttmm) REVERT: b 239 ARG cc_start: 0.7664 (OUTLIER) cc_final: 0.6669 (mtt90) REVERT: b 251 LYS cc_start: 0.8303 (pttp) cc_final: 0.7659 (mmtt) REVERT: b 267 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8650 (tp) REVERT: b 276 LYS cc_start: 0.8870 (ptmt) cc_final: 0.8668 (ptmt) REVERT: b 299 SER cc_start: 0.8792 (m) cc_final: 0.8567 (p) REVERT: b 306 GLN cc_start: 0.8578 (pm20) cc_final: 0.8141 (pm20) REVERT: b 321 GLU cc_start: 0.7789 (tp30) cc_final: 0.6948 (tp30) REVERT: b 353 VAL cc_start: 0.6822 (OUTLIER) cc_final: 0.6077 (t) REVERT: b 356 TYR cc_start: 0.2940 (t80) cc_final: 0.2681 (t80) REVERT: b 357 TYR cc_start: 0.6176 (m-80) cc_final: 0.5888 (m-80) REVERT: b 379 CYS cc_start: 0.8534 (m) cc_final: 0.8246 (m) REVERT: c 15 TYR cc_start: 0.6413 (OUTLIER) cc_final: 0.5796 (m-80) REVERT: c 52 MET cc_start: 0.5315 (mpp) cc_final: 0.5045 (mpp) REVERT: c 120 HIS cc_start: 0.8020 (m-70) cc_final: 0.7806 (m-70) REVERT: c 136 GLU cc_start: 0.8025 (mp0) cc_final: 0.7395 (mt-10) REVERT: c 137 LYS cc_start: 0.8722 (mmtp) cc_final: 0.8386 (mmtm) REVERT: c 166 MET cc_start: 0.7049 (ttp) cc_final: 0.6790 (ttp) REVERT: c 233 TRP cc_start: 0.6825 (m-10) cc_final: 0.6605 (m-10) REVERT: c 251 LYS cc_start: 0.8137 (pttm) cc_final: 0.7730 (mmtt) REVERT: c 272 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8590 (tp) REVERT: c 302 ASN cc_start: 0.9148 (t0) cc_final: 0.8942 (t0) REVERT: c 358 ASN cc_start: 0.8772 (m110) cc_final: 0.8475 (m110) REVERT: c 376 MET cc_start: 0.8277 (ttt) cc_final: 0.7754 (ttt) REVERT: c 381 THR cc_start: 0.8654 (m) cc_final: 0.8389 (m) REVERT: d 21 ASN cc_start: 0.8407 (t0) cc_final: 0.7824 (t0) REVERT: d 56 LYS cc_start: 0.6712 (mtmt) cc_final: 0.6435 (mtmt) REVERT: d 65 MET cc_start: 0.7238 (ttm) cc_final: 0.6646 (ttm) REVERT: d 73 GLN cc_start: 0.7926 (tm-30) cc_final: 0.7697 (tm-30) REVERT: d 77 LYS cc_start: 0.9202 (mttt) cc_final: 0.8909 (ttmm) REVERT: d 78 ILE cc_start: 0.9286 (tt) cc_final: 0.9023 (mt) REVERT: d 80 ASN cc_start: 0.8286 (t0) cc_final: 0.8051 (t0) REVERT: d 84 ARG cc_start: 0.7332 (ttp-170) cc_final: 0.7095 (ttp80) REVERT: d 95 HIS cc_start: 0.8207 (t-170) cc_final: 0.7924 (t-170) REVERT: d 102 GLN cc_start: 0.8580 (tm-30) cc_final: 0.8161 (tm-30) REVERT: d 127 LYS cc_start: 0.9055 (ttmm) cc_final: 0.8835 (ttmm) REVERT: d 129 GLU cc_start: 0.7460 (tt0) cc_final: 0.7096 (tt0) REVERT: d 184 LYS cc_start: 0.8651 (mttp) cc_final: 0.8362 (ptmt) REVERT: d 219 ASP cc_start: 0.8450 (m-30) cc_final: 0.7934 (p0) REVERT: d 232 LYS cc_start: 0.8099 (mtpp) cc_final: 0.7670 (mtpp) REVERT: d 233 TRP cc_start: 0.7642 (m-10) cc_final: 0.7257 (m-10) REVERT: d 248 PHE cc_start: 0.6957 (m-80) cc_final: 0.6648 (m-80) REVERT: d 257 VAL cc_start: 0.8848 (m) cc_final: 0.8628 (p) REVERT: d 264 ILE cc_start: 0.8150 (mt) cc_final: 0.7934 (mm) REVERT: d 270 GLU cc_start: 0.8221 (tp30) cc_final: 0.7971 (tp30) REVERT: d 276 LYS cc_start: 0.9171 (ptpt) cc_final: 0.8863 (ptpt) REVERT: d 282 LEU cc_start: 0.8069 (OUTLIER) cc_final: 0.7834 (pp) REVERT: d 287 ASP cc_start: 0.7761 (t70) cc_final: 0.7362 (t70) REVERT: d 324 GLU cc_start: 0.6491 (pp20) cc_final: 0.6227 (pp20) REVERT: d 325 TYR cc_start: 0.6207 (m-80) cc_final: 0.5798 (m-80) REVERT: d 333 LYS cc_start: 0.8896 (mttt) cc_final: 0.8562 (mttt) REVERT: d 376 MET cc_start: 0.8692 (mtm) cc_final: 0.8361 (mtm) REVERT: d 384 TRP cc_start: 0.7492 (t60) cc_final: 0.7273 (t60) REVERT: d 398 LYS cc_start: 0.8500 (mttt) cc_final: 0.8272 (mttt) REVERT: d 402 ASN cc_start: 0.8491 (m-40) cc_final: 0.8288 (m-40) REVERT: d 408 LEU cc_start: 0.8673 (mp) cc_final: 0.8434 (tt) REVERT: d 419 ARG cc_start: 0.3887 (OUTLIER) cc_final: 0.3217 (mpt180) REVERT: e 34 GLU cc_start: 0.8249 (pp20) cc_final: 0.7778 (pp20) REVERT: e 39 ASP cc_start: 0.6481 (m-30) cc_final: 0.5885 (t70) REVERT: e 64 TYR cc_start: 0.7803 (OUTLIER) cc_final: 0.7435 (t80) REVERT: e 69 ASN cc_start: 0.6887 (t0) cc_final: 0.6518 (p0) REVERT: e 74 LYS cc_start: 0.6074 (OUTLIER) cc_final: 0.5548 (mmmm) REVERT: e 97 TYR cc_start: 0.4283 (m-80) cc_final: 0.3859 (m-10) REVERT: e 120 HIS cc_start: 0.7482 (m-70) cc_final: 0.7202 (m90) REVERT: e 151 ASN cc_start: 0.6850 (p0) cc_final: 0.6529 (m-40) REVERT: e 166 MET cc_start: 0.7131 (mmm) cc_final: 0.6890 (mmm) REVERT: e 203 ASP cc_start: 0.7778 (m-30) cc_final: 0.6973 (p0) REVERT: e 227 LEU cc_start: 0.7527 (tp) cc_final: 0.7289 (tp) REVERT: e 239 ARG cc_start: 0.4559 (OUTLIER) cc_final: 0.4281 (mtt90) REVERT: e 272 LEU cc_start: 0.8084 (mt) cc_final: 0.7824 (mt) REVERT: e 300 ASP cc_start: 0.7776 (t70) cc_final: 0.7339 (t70) REVERT: e 324 GLU cc_start: 0.7037 (tt0) cc_final: 0.6556 (mt-10) REVERT: e 325 TYR cc_start: 0.8140 (p90) cc_final: 0.7840 (p90) REVERT: e 327 TRP cc_start: 0.7656 (t-100) cc_final: 0.7323 (t-100) REVERT: e 333 LYS cc_start: 0.7655 (mttt) cc_final: 0.7394 (mttt) REVERT: e 344 ASN cc_start: 0.2815 (OUTLIER) cc_final: 0.0777 (p0) REVERT: e 376 MET cc_start: 0.7948 (ttp) cc_final: 0.7726 (ttp) outliers start: 330 outliers final: 202 residues processed: 1811 average time/residue: 0.2597 time to fit residues: 767.9058 Evaluate side-chains 1781 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 230 poor density : 1551 time to evaluate : 1.595 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 93 VAL Chi-restraints excluded: chain 1 residue 95 PHE Chi-restraints excluded: chain 1 residue 96 CYS Chi-restraints excluded: chain 1 residue 160 TYR Chi-restraints excluded: chain 1 residue 190 LEU Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 75 ASP Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 234 PHE Chi-restraints excluded: chain A residue 242 GLU Chi-restraints excluded: chain A residue 244 TRP Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 270 GLU Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 294 THR Chi-restraints excluded: chain A residue 303 LYS Chi-restraints excluded: chain A residue 308 THR Chi-restraints excluded: chain A residue 329 CYS Chi-restraints excluded: chain A residue 335 SER Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 370 VAL Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 387 HIS Chi-restraints excluded: chain A residue 397 GLU Chi-restraints excluded: chain A residue 408 TRP Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 424 LEU Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 7 MET Chi-restraints excluded: chain B residue 28 HIS Chi-restraints excluded: chain B residue 34 VAL Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 68 CYS Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 80 VAL Chi-restraints excluded: chain B residue 82 THR Chi-restraints excluded: chain B residue 85 TYR Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain B residue 235 THR Chi-restraints excluded: chain B residue 241 PHE Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 298 SER Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 391 TYR Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 434 LEU Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 49 CYS Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 95 PHE Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 129 VAL Chi-restraints excluded: chain C residue 185 VAL Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 239 SER Chi-restraints excluded: chain C residue 294 THR Chi-restraints excluded: chain C residue 297 VAL Chi-restraints excluded: chain C residue 344 ASP Chi-restraints excluded: chain C residue 380 ASP Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 400 THR Chi-restraints excluded: chain C residue 421 PHE Chi-restraints excluded: chain D residue 19 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 140 VAL Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 206 SER Chi-restraints excluded: chain D residue 260 CYS Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain D residue 337 VAL Chi-restraints excluded: chain D residue 345 VAL Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain D residue 406 THR Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 13 ILE Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 61 LYS Chi-restraints excluded: chain E residue 93 TYR Chi-restraints excluded: chain E residue 98 THR Chi-restraints excluded: chain E residue 137 TYR Chi-restraints excluded: chain E residue 142 TRP Chi-restraints excluded: chain E residue 149 VAL Chi-restraints excluded: chain E residue 150 ASN Chi-restraints excluded: chain E residue 189 ASP Chi-restraints excluded: chain E residue 203 ASP Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 218 THR Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain E residue 244 TRP Chi-restraints excluded: chain E residue 283 ILE Chi-restraints excluded: chain E residue 356 HIS Chi-restraints excluded: chain E residue 367 LYS Chi-restraints excluded: chain E residue 377 CYS Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 424 LEU Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 114 PHE Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 155 LYS Chi-restraints excluded: chain P residue 177 TYR Chi-restraints excluded: chain P residue 202 VAL Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 118 LEU Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 166 VAL Chi-restraints excluded: chain Q residue 254 THR Chi-restraints excluded: chain R residue 189 HIS Chi-restraints excluded: chain R residue 206 VAL Chi-restraints excluded: chain R residue 242 VAL Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain S residue 155 LYS Chi-restraints excluded: chain S residue 206 VAL Chi-restraints excluded: chain T residue 123 ASN Chi-restraints excluded: chain T residue 129 VAL Chi-restraints excluded: chain T residue 178 THR Chi-restraints excluded: chain T residue 197 ASN Chi-restraints excluded: chain T residue 201 THR Chi-restraints excluded: chain T residue 254 THR Chi-restraints excluded: chain a residue 16 ILE Chi-restraints excluded: chain a residue 27 CYS Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 94 HIS Chi-restraints excluded: chain a residue 103 CYS Chi-restraints excluded: chain a residue 118 ASN Chi-restraints excluded: chain a residue 127 LYS Chi-restraints excluded: chain a residue 157 ARG Chi-restraints excluded: chain a residue 184 LYS Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 221 LYS Chi-restraints excluded: chain a residue 247 THR Chi-restraints excluded: chain a residue 254 VAL Chi-restraints excluded: chain a residue 273 VAL Chi-restraints excluded: chain a residue 296 SER Chi-restraints excluded: chain a residue 317 THR Chi-restraints excluded: chain a residue 336 TRP Chi-restraints excluded: chain a residue 346 HIS Chi-restraints excluded: chain a residue 357 TYR Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain a residue 404 GLN Chi-restraints excluded: chain b residue 16 ILE Chi-restraints excluded: chain b residue 27 CYS Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 53 PHE Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 110 THR Chi-restraints excluded: chain b residue 114 HIS Chi-restraints excluded: chain b residue 189 VAL Chi-restraints excluded: chain b residue 191 SER Chi-restraints excluded: chain b residue 195 VAL Chi-restraints excluded: chain b residue 201 CYS Chi-restraints excluded: chain b residue 208 ILE Chi-restraints excluded: chain b residue 229 ASP Chi-restraints excluded: chain b residue 239 ARG Chi-restraints excluded: chain b residue 247 THR Chi-restraints excluded: chain b residue 264 ILE Chi-restraints excluded: chain b residue 267 LEU Chi-restraints excluded: chain b residue 281 ILE Chi-restraints excluded: chain b residue 283 HIS Chi-restraints excluded: chain b residue 284 LEU Chi-restraints excluded: chain b residue 309 GLU Chi-restraints excluded: chain b residue 310 ARG Chi-restraints excluded: chain b residue 316 PHE Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 325 TYR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 368 LEU Chi-restraints excluded: chain c residue 15 TYR Chi-restraints excluded: chain c residue 22 CYS Chi-restraints excluded: chain c residue 48 GLN Chi-restraints excluded: chain c residue 94 HIS Chi-restraints excluded: chain c residue 99 ILE Chi-restraints excluded: chain c residue 184 LYS Chi-restraints excluded: chain c residue 205 ARG Chi-restraints excluded: chain c residue 226 TYR Chi-restraints excluded: chain c residue 240 LEU Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 272 LEU Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 366 ILE Chi-restraints excluded: chain c residue 371 CYS Chi-restraints excluded: chain c residue 379 CYS Chi-restraints excluded: chain c residue 382 SER Chi-restraints excluded: chain c residue 395 THR Chi-restraints excluded: chain c residue 402 ASN Chi-restraints excluded: chain d residue 13 ARG Chi-restraints excluded: chain d residue 41 HIS Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 71 LYS Chi-restraints excluded: chain d residue 94 HIS Chi-restraints excluded: chain d residue 99 ILE Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 144 HIS Chi-restraints excluded: chain d residue 156 LYS Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 247 THR Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 326 THR Chi-restraints excluded: chain d residue 382 SER Chi-restraints excluded: chain d residue 397 TYR Chi-restraints excluded: chain d residue 409 LEU Chi-restraints excluded: chain d residue 419 ARG Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 64 TYR Chi-restraints excluded: chain e residue 74 LYS Chi-restraints excluded: chain e residue 127 LYS Chi-restraints excluded: chain e residue 150 CYS Chi-restraints excluded: chain e residue 162 HIS Chi-restraints excluded: chain e residue 198 TYR Chi-restraints excluded: chain e residue 221 LYS Chi-restraints excluded: chain e residue 226 TYR Chi-restraints excluded: chain e residue 239 ARG Chi-restraints excluded: chain e residue 264 ILE Chi-restraints excluded: chain e residue 279 THR Chi-restraints excluded: chain e residue 294 THR Chi-restraints excluded: chain e residue 317 THR Chi-restraints excluded: chain e residue 321 GLU Chi-restraints excluded: chain e residue 326 THR Chi-restraints excluded: chain e residue 344 ASN Chi-restraints excluded: chain e residue 395 THR Chi-restraints excluded: chain e residue 409 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 3 optimal weight: 20.0000 chunk 362 optimal weight: 0.7980 chunk 152 optimal weight: 10.0000 chunk 40 optimal weight: 50.0000 chunk 211 optimal weight: 0.5980 chunk 380 optimal weight: 10.0000 chunk 272 optimal weight: 8.9990 chunk 233 optimal weight: 5.9990 chunk 213 optimal weight: 10.0000 chunk 114 optimal weight: 10.0000 chunk 520 optimal weight: 6.9990 overall best weight: 4.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** 2 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 9 ASN ** A 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 125 HIS A 176 ASN A 183 HIS A 217 ASN A 271 ASN ** A 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 77 GLN ** B 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 369 GLN D 118 HIS ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 30 GLN E 134 ASN ** E 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 356 HIS E 363 HIS ** P 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 189 HIS ** S 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 114 HIS ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 160 GLN ** d 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 288 HIS ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 391 ASN ** 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 = 0.3959 r_free = 0.3959 target = 0.137858 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3549 r_free = 0.3549 target = 0.110029 restraints weight = 102052.917| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.113502 restraints weight = 54645.214| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3634 r_free = 0.3634 target = 0.115793 restraints weight = 34735.533| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.117319 restraints weight = 24849.762| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 53)----------------| | r_work = 0.3670 r_free = 0.3670 target = 0.118345 restraints weight = 19505.520| |-----------------------------------------------------------------------------| r_work (final): 0.3665 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7474 moved from start: 0.5869 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.101 44190 Z= 0.260 Angle : 0.857 19.841 60302 Z= 0.435 Chirality : 0.050 0.504 6762 Planarity : 0.006 0.103 7722 Dihedral : 8.523 73.065 6506 Min Nonbonded Distance : 2.386 Molprobity Statistics. All-atom Clashscore : 15.98 Ramachandran Plot: Outliers : 0.22 % Allowed : 8.86 % Favored : 90.92 % Rotamer: Outliers : 7.86 % Allowed : 23.52 % Favored : 68.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.40 % 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: -2.05 (0.11), residues: 5497 helix: -0.55 (0.23), residues: 529 sheet: -0.80 (0.14), residues: 1305 loop : -1.80 (0.10), residues: 3663 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG c 295 TYR 0.031 0.003 TYR A 15 PHE 0.020 0.002 PHE D 313 TRP 0.033 0.002 TRP D 410 HIS 0.014 0.002 HIS a 167 Details of bonding type rmsd/Z covalent geometry : bond 0.00559 / 0.26 (44101) covalent geometry : angle 0.83142 / 0.43 (60112) SS BOND : bond 0.00763 / 0.47 ( 74) SS BOND : angle 2.17801 / 1.34 ( 148) hydrogen bonds : bond 0.04321 / 2.75 ( 1236) hydrogen bonds : angle 6.31876 / 4.35 ( 3048) Misc. bond : bond 0.00209 / 0.11 ( 1) link_BETA1-4 : bond 0.03485 / 1.60 ( 8) link_BETA1-4 : angle 8.09187 / 5.60 ( 24) link_NAG-ASN : bond 0.00834 / 0.49 ( 6) link_NAG-ASN : angle 4.85923 / 2.55 ( 18) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2034 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 371 poor density : 1663 time to evaluate : 1.524 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: 1 10 GLU cc_start: 0.7442 (pt0) cc_final: 0.6674 (pm20) REVERT: 1 57 THR cc_start: 0.7397 (m) cc_final: 0.6949 (p) REVERT: 1 69 THR cc_start: 0.7636 (m) cc_final: 0.7208 (p) REVERT: 1 96 CYS cc_start: 0.4137 (OUTLIER) cc_final: 0.3659 (m) REVERT: 2 17 GLU cc_start: 0.8592 (tm-30) cc_final: 0.8369 (tm-30) REVERT: 2 41 TRP cc_start: 0.5931 (m100) cc_final: 0.4932 (m100) REVERT: 2 44 GLN cc_start: 0.8156 (tm-30) cc_final: 0.7812 (tm-30) REVERT: 2 92 TYR cc_start: 0.7602 (m-80) cc_final: 0.7131 (m-80) REVERT: A 9 ASN cc_start: 0.8538 (t0) cc_final: 0.7709 (t0) REVERT: A 24 TYR cc_start: 0.8047 (m-80) cc_final: 0.7588 (m-10) REVERT: A 32 GLN cc_start: 0.7891 (tt0) cc_final: 0.7675 (tt0) REVERT: A 45 GLU cc_start: 0.8524 (mm-30) cc_final: 0.8063 (mm-30) REVERT: A 75 ASP cc_start: 0.8315 (OUTLIER) cc_final: 0.7819 (m-30) REVERT: A 85 TYR cc_start: 0.8077 (t80) cc_final: 0.7823 (t80) REVERT: A 97 ASP cc_start: 0.9270 (t0) cc_final: 0.8836 (t0) REVERT: A 120 LYS cc_start: 0.8517 (mtmm) cc_final: 0.8041 (mtpt) REVERT: A 123 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.7891 (ttpt) REVERT: A 130 GLN cc_start: 0.8351 (pt0) cc_final: 0.7716 (mp-120) REVERT: A 132 MET cc_start: 0.8209 (tpp) cc_final: 0.7912 (tpp) REVERT: A 152 GLU cc_start: 0.7444 (mt-10) cc_final: 0.6934 (mt-10) REVERT: A 177 LYS cc_start: 0.7861 (OUTLIER) cc_final: 0.7525 (ptmm) REVERT: A 184 GLU cc_start: 0.8363 (mp0) cc_final: 0.8010 (mp0) REVERT: A 192 GLU cc_start: 0.8007 (mm-30) cc_final: 0.7803 (mm-30) REVERT: A 200 SER cc_start: 0.9032 (t) cc_final: 0.8741 (t) REVERT: A 205 GLN cc_start: 0.8371 (mm110) cc_final: 0.8008 (mm110) REVERT: A 220 LEU cc_start: 0.8391 (mt) cc_final: 0.8147 (mt) REVERT: A 270 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.6884 (tm-30) REVERT: A 271 ASN cc_start: 0.8512 (m-40) cc_final: 0.7898 (m-40) REVERT: A 282 ASP cc_start: 0.8284 (t0) cc_final: 0.7958 (t70) REVERT: A 288 PHE cc_start: 0.7837 (p90) cc_final: 0.7275 (p90) REVERT: A 303 LYS cc_start: 0.9144 (OUTLIER) cc_final: 0.8437 (tmmm) REVERT: A 367 LYS cc_start: 0.8985 (ptmt) cc_final: 0.8502 (ptmt) REVERT: A 369 GLN cc_start: 0.8174 (tt0) cc_final: 0.7600 (tp-100) REVERT: A 412 LYS cc_start: 0.8548 (tptp) cc_final: 0.7875 (tptp) REVERT: A 436 LEU cc_start: 0.9312 (tt) cc_final: 0.8723 (pt) REVERT: B 10 LYS cc_start: 0.8972 (tppt) cc_final: 0.8315 (tppt) REVERT: B 54 LYS cc_start: 0.8940 (ptpp) cc_final: 0.8376 (ptpp) REVERT: B 75 ASP cc_start: 0.8009 (m-30) cc_final: 0.7787 (m-30) REVERT: B 99 GLU cc_start: 0.8412 (mm-30) cc_final: 0.8011 (mm-30) REVERT: B 123 LYS cc_start: 0.7756 (mtpp) cc_final: 0.7511 (mtpp) REVERT: B 143 ARG cc_start: 0.6907 (mtm180) cc_final: 0.6595 (mmm-85) REVERT: B 175 ASP cc_start: 0.7228 (m-30) cc_final: 0.6920 (m-30) REVERT: B 177 LYS cc_start: 0.8847 (ptpt) cc_final: 0.8569 (ptmt) REVERT: B 186 TYR cc_start: 0.8405 (m-80) cc_final: 0.8025 (m-80) REVERT: B 192 GLU cc_start: 0.7945 (mm-30) cc_final: 0.7697 (tt0) REVERT: B 205 GLN cc_start: 0.7981 (mt0) cc_final: 0.7693 (mt0) REVERT: B 209 SER cc_start: 0.8673 (m) cc_final: 0.8268 (p) REVERT: B 226 GLN cc_start: 0.7976 (mp10) cc_final: 0.7668 (mp10) REVERT: B 229 ILE cc_start: 0.8721 (mt) cc_final: 0.8462 (mm) REVERT: B 293 GLU cc_start: 0.7990 (mp0) cc_final: 0.7621 (mp0) REVERT: B 299 ASP cc_start: 0.8684 (t0) cc_final: 0.8379 (t0) REVERT: B 312 ASP cc_start: 0.8544 (t0) cc_final: 0.8290 (t0) REVERT: B 356 HIS cc_start: 0.8654 (m90) cc_final: 0.7959 (m90) REVERT: B 369 GLN cc_start: 0.8364 (tt0) cc_final: 0.8115 (tp-100) REVERT: B 394 GLN cc_start: 0.8145 (pp30) cc_final: 0.7813 (pp30) REVERT: B 414 LEU cc_start: 0.8661 (mt) cc_final: 0.8418 (mt) REVERT: C 31 ILE cc_start: 0.8874 (mt) cc_final: 0.8649 (mp) REVERT: C 87 PHE cc_start: 0.8200 (m-80) cc_final: 0.7900 (m-80) REVERT: C 123 LYS cc_start: 0.8534 (tptp) cc_final: 0.7945 (ttmm) REVERT: C 132 MET cc_start: 0.8316 (tpp) cc_final: 0.7607 (tpp) REVERT: C 143 ARG cc_start: 0.6849 (ttm170) cc_final: 0.5901 (mtt-85) REVERT: C 161 LYS cc_start: 0.8370 (ttmm) cc_final: 0.8039 (ttmm) REVERT: C 163 ILE cc_start: 0.8953 (mt) cc_final: 0.8564 (mm) REVERT: C 177 LYS cc_start: 0.8384 (mttt) cc_final: 0.7773 (mttt) REVERT: C 180 VAL cc_start: 0.8884 (t) cc_final: 0.8391 (m) REVERT: C 195 THR cc_start: 0.9064 (p) cc_final: 0.8855 (t) REVERT: C 207 ARG cc_start: 0.9225 (tpp80) cc_final: 0.8463 (tpp-160) REVERT: C 219 ASN cc_start: 0.9326 (t0) cc_final: 0.8929 (t0) REVERT: C 222 LEU cc_start: 0.8148 (mt) cc_final: 0.7847 (mt) REVERT: C 223 GLN cc_start: 0.8577 (mm110) cc_final: 0.8336 (mm-40) REVERT: C 224 ARG cc_start: 0.8668 (ttt90) cc_final: 0.7903 (ttt90) REVERT: C 301 GLU cc_start: 0.7429 (tp30) cc_final: 0.6871 (tp30) REVERT: C 303 LYS cc_start: 0.7888 (ptpp) cc_final: 0.7495 (ptpp) REVERT: C 321 TYR cc_start: 0.4606 (m-80) cc_final: 0.4346 (m-80) REVERT: C 322 LYS cc_start: 0.8561 (mmtm) cc_final: 0.8316 (mmtm) REVERT: C 325 LYS cc_start: 0.8784 (ttpp) cc_final: 0.8107 (ttpp) REVERT: C 341 LYS cc_start: 0.9018 (tttp) cc_final: 0.8669 (tttp) REVERT: C 353 PHE cc_start: 0.7406 (t80) cc_final: 0.7178 (t80) REVERT: C 369 GLN cc_start: 0.8527 (OUTLIER) cc_final: 0.8318 (mt0) REVERT: C 380 ASP cc_start: 0.7849 (OUTLIER) cc_final: 0.6984 (m-30) REVERT: C 409 SER cc_start: 0.9267 (t) cc_final: 0.8986 (p) REVERT: D 2 GLU cc_start: 0.7768 (tp30) cc_final: 0.7531 (mm-30) REVERT: D 10 LYS cc_start: 0.8679 (mttt) cc_final: 0.8206 (mttt) REVERT: D 32 GLN cc_start: 0.8288 (tp40) cc_final: 0.7349 (tp40) REVERT: D 37 ARG cc_start: 0.7177 (mtm110) cc_final: 0.6482 (mtm110) REVERT: D 67 GLN cc_start: 0.8795 (mp10) cc_final: 0.8497 (mp-120) REVERT: D 85 TYR cc_start: 0.8315 (t80) cc_final: 0.8011 (t80) REVERT: D 132 MET cc_start: 0.7593 (OUTLIER) cc_final: 0.7181 (tpt) REVERT: D 159 ASP cc_start: 0.8052 (t0) cc_final: 0.7742 (t0) REVERT: D 175 ASP cc_start: 0.8231 (t0) cc_final: 0.7837 (t0) REVERT: D 186 TYR cc_start: 0.8307 (m-80) cc_final: 0.7985 (m-80) REVERT: D 188 TYR cc_start: 0.8469 (t80) cc_final: 0.8160 (t80) REVERT: D 189 ASP cc_start: 0.8823 (t70) cc_final: 0.8530 (t70) REVERT: D 195 THR cc_start: 0.8348 (OUTLIER) cc_final: 0.7885 (p) REVERT: D 197 LYS cc_start: 0.8553 (mtpt) cc_final: 0.8095 (mtpt) REVERT: D 218 THR cc_start: 0.8855 (p) cc_final: 0.8437 (t) REVERT: D 242 GLU cc_start: 0.8337 (mm-30) cc_final: 0.7989 (mm-30) REVERT: D 247 ASP cc_start: 0.6877 (p0) cc_final: 0.6114 (p0) REVERT: D 254 ASP cc_start: 0.8629 (m-30) cc_final: 0.8393 (m-30) REVERT: D 270 GLU cc_start: 0.7214 (tt0) cc_final: 0.6855 (mt-10) REVERT: D 303 LYS cc_start: 0.8646 (ttpt) cc_final: 0.8169 (ttpt) REVERT: D 318 THR cc_start: 0.7882 (p) cc_final: 0.6994 (p) REVERT: D 341 LYS cc_start: 0.8842 (tppp) cc_final: 0.8621 (ttmm) REVERT: D 347 LEU cc_start: 0.9012 (mp) cc_final: 0.8650 (mp) REVERT: D 372 THR cc_start: 0.8902 (m) cc_final: 0.8660 (p) REVERT: D 373 SER cc_start: 0.8255 (t) cc_final: 0.7943 (p) REVERT: E 9 ASN cc_start: 0.8140 (t0) cc_final: 0.7463 (t0) REVERT: E 30 GLN cc_start: 0.6232 (mp10) cc_final: 0.5888 (mp-120) REVERT: E 43 ASN cc_start: 0.8287 (t0) cc_final: 0.7966 (t0) REVERT: E 52 LYS cc_start: 0.7797 (tttt) cc_final: 0.7512 (tttt) REVERT: E 54 LYS cc_start: 0.8348 (tppt) cc_final: 0.8021 (tppt) REVERT: E 107 TYR cc_start: 0.7580 (p90) cc_final: 0.7255 (p90) REVERT: E 113 GLU cc_start: 0.9117 (mm-30) cc_final: 0.8902 (mt-10) REVERT: E 174 PHE cc_start: 0.8118 (m-80) cc_final: 0.7641 (m-80) REVERT: E 197 LYS cc_start: 0.8084 (mmmt) cc_final: 0.7630 (mmmt) REVERT: E 203 ASP cc_start: 0.6845 (OUTLIER) cc_final: 0.6246 (m-30) REVERT: E 217 ASN cc_start: 0.8046 (m110) cc_final: 0.7272 (m-40) REVERT: E 231 HIS cc_start: 0.8028 (t70) cc_final: 0.7605 (t70) REVERT: E 235 THR cc_start: 0.8066 (t) cc_final: 0.7536 (p) REVERT: E 254 ASP cc_start: 0.8793 (m-30) cc_final: 0.7699 (t0) REVERT: E 270 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7432 (mt-10) REVERT: E 368 LEU cc_start: 0.8752 (mt) cc_final: 0.8383 (mt) REVERT: E 391 TYR cc_start: 0.6312 (m-80) cc_final: 0.5990 (m-80) REVERT: E 408 TRP cc_start: 0.8613 (m-10) cc_final: 0.8389 (m100) REVERT: P 134 PHE cc_start: 0.7963 (m-80) cc_final: 0.7540 (m-80) REVERT: P 178 THR cc_start: 0.7949 (t) cc_final: 0.6672 (m) REVERT: P 186 TYR cc_start: 0.7879 (m-80) cc_final: 0.7486 (m-80) REVERT: P 245 ASN cc_start: 0.8769 (t0) cc_final: 0.8518 (p0) REVERT: Q 112 LYS cc_start: 0.8898 (mmmt) cc_final: 0.8643 (mmmt) REVERT: Q 117 MET cc_start: 0.6729 (mtm) cc_final: 0.6458 (mtm) REVERT: Q 160 ASP cc_start: 0.7978 (t0) cc_final: 0.7746 (t70) REVERT: Q 163 TYR cc_start: 0.6608 (p90) cc_final: 0.6108 (p90) REVERT: R 121 GLN cc_start: 0.8062 (tp-100) cc_final: 0.7843 (tp-100) REVERT: R 123 ASN cc_start: 0.8582 (t0) cc_final: 0.8180 (t0) REVERT: R 135 LYS cc_start: 0.8656 (tttt) cc_final: 0.8287 (ttpt) REVERT: R 171 LYS cc_start: 0.9119 (ttpt) cc_final: 0.8809 (ttpt) REVERT: S 112 LYS cc_start: 0.9332 (mmmt) cc_final: 0.8952 (mmmt) REVERT: S 114 PHE cc_start: 0.8634 (m-80) cc_final: 0.8133 (m-80) REVERT: S 129 VAL cc_start: 0.9327 (OUTLIER) cc_final: 0.9114 (m) REVERT: S 134 PHE cc_start: 0.7792 (m-10) cc_final: 0.7438 (m-10) REVERT: S 135 LYS cc_start: 0.8835 (tttt) cc_final: 0.8309 (ttpp) REVERT: S 137 LEU cc_start: 0.8526 (tp) cc_final: 0.8158 (tp) REVERT: S 168 GLN cc_start: 0.7444 (pm20) cc_final: 0.7188 (pm20) REVERT: S 212 SER cc_start: 0.7789 (m) cc_final: 0.5611 (p) REVERT: S 244 TRP cc_start: 0.8367 (m-90) cc_final: 0.7936 (m-90) REVERT: S 261 TRP cc_start: 0.3740 (OUTLIER) cc_final: 0.0815 (m-90) REVERT: T 104 MET cc_start: 0.5293 (ptt) cc_final: 0.4984 (ptt) REVERT: T 106 MET cc_start: 0.7822 (ttm) cc_final: 0.7403 (ttm) REVERT: T 125 TYR cc_start: 0.7969 (m-80) cc_final: 0.7095 (m-80) REVERT: T 132 ARG cc_start: 0.7369 (mtt180) cc_final: 0.7062 (mtt180) REVERT: T 140 GLU cc_start: 0.6716 (pm20) cc_final: 0.6478 (pm20) REVERT: T 155 LYS cc_start: 0.8408 (mmmm) cc_final: 0.8178 (tptp) REVERT: T 160 ASP cc_start: 0.8054 (t0) cc_final: 0.7451 (t0) REVERT: T 163 TYR cc_start: 0.5173 (p90) cc_final: 0.4899 (p90) REVERT: T 176 GLN cc_start: 0.8745 (tp-100) cc_final: 0.8524 (tp-100) REVERT: T 181 LYS cc_start: 0.8839 (pmtt) cc_final: 0.8587 (pptt) REVERT: T 216 ILE cc_start: 0.7759 (mm) cc_final: 0.7479 (mp) REVERT: T 247 LYS cc_start: 0.8030 (mttt) cc_final: 0.7618 (tptp) REVERT: a 21 ASN cc_start: 0.7390 (t0) cc_final: 0.7136 (t0) REVERT: a 35 GLU cc_start: 0.8303 (tm-30) cc_final: 0.7947 (tm-30) REVERT: a 52 MET cc_start: 0.5819 (mtt) cc_final: 0.5220 (mpp) REVERT: a 64 TYR cc_start: 0.8346 (m-80) cc_final: 0.8090 (m-80) REVERT: a 80 ASN cc_start: 0.8157 (t0) cc_final: 0.7708 (t0) REVERT: a 219 ASP cc_start: 0.7732 (t70) cc_final: 0.6312 (t70) REVERT: a 222 GLN cc_start: 0.8409 (mt0) cc_final: 0.7734 (mt0) REVERT: a 270 GLU cc_start: 0.8088 (tp30) cc_final: 0.7887 (tp30) REVERT: a 297 LEU cc_start: 0.8937 (mt) cc_final: 0.8623 (mt) REVERT: a 309 GLU cc_start: 0.7546 (pt0) cc_final: 0.7328 (pt0) REVERT: a 323 LEU cc_start: 0.7955 (mt) cc_final: 0.7671 (mm) REVERT: a 324 GLU cc_start: 0.7669 (mm-30) cc_final: 0.7252 (mm-30) REVERT: a 340 SER cc_start: 0.8140 (t) cc_final: 0.7712 (p) REVERT: a 357 TYR cc_start: 0.1967 (OUTLIER) cc_final: 0.0766 (m-80) REVERT: a 376 MET cc_start: 0.8339 (mmm) cc_final: 0.7997 (mmm) REVERT: b 39 ASP cc_start: 0.8258 (t0) cc_final: 0.7992 (t0) REVERT: b 48 GLN cc_start: 0.8108 (tt0) cc_final: 0.7615 (tt0) REVERT: b 49 THR cc_start: 0.8867 (OUTLIER) cc_final: 0.8246 (p) REVERT: b 68 MET cc_start: 0.3449 (mmm) cc_final: 0.3119 (mmm) REVERT: b 91 LEU cc_start: 0.9272 (tp) cc_final: 0.8903 (tt) REVERT: b 120 HIS cc_start: 0.6819 (m-70) cc_final: 0.6205 (m-70) REVERT: b 136 GLU cc_start: 0.7587 (mt-10) cc_final: 0.7291 (mt-10) REVERT: b 143 GLU cc_start: 0.8389 (pt0) cc_final: 0.8004 (pt0) REVERT: b 153 TYR cc_start: 0.8871 (m-10) cc_final: 0.8649 (m-10) REVERT: b 167 HIS cc_start: 0.7362 (p90) cc_final: 0.6707 (p90) REVERT: b 197 TYR cc_start: 0.4415 (t80) cc_final: 0.4173 (t80) REVERT: b 226 TYR cc_start: 0.7365 (m-80) cc_final: 0.6804 (m-10) REVERT: b 232 LYS cc_start: 0.8815 (mttm) cc_final: 0.8302 (mtpp) REVERT: b 233 TRP cc_start: 0.7702 (m-10) cc_final: 0.7288 (m-10) REVERT: b 239 ARG cc_start: 0.7558 (OUTLIER) cc_final: 0.7023 (mtt90) REVERT: b 257 VAL cc_start: 0.8767 (t) cc_final: 0.8536 (p) REVERT: b 267 LEU cc_start: 0.9176 (OUTLIER) cc_final: 0.8770 (tp) REVERT: b 276 LYS cc_start: 0.8830 (ptmt) cc_final: 0.8623 (ptmt) REVERT: b 284 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8371 (pp) REVERT: b 299 SER cc_start: 0.8825 (m) cc_final: 0.8138 (p) REVERT: b 306 GLN cc_start: 0.8631 (pm20) cc_final: 0.7959 (pm20) REVERT: b 321 GLU cc_start: 0.7821 (tp30) cc_final: 0.6837 (tp30) REVERT: b 353 VAL cc_start: 0.7744 (OUTLIER) cc_final: 0.7113 (t) REVERT: b 356 TYR cc_start: 0.2815 (t80) cc_final: 0.1937 (t80) REVERT: b 357 TYR cc_start: 0.6124 (m-80) cc_final: 0.5737 (m-80) REVERT: b 379 CYS cc_start: 0.8624 (m) cc_final: 0.8333 (m) REVERT: c 15 TYR cc_start: 0.6385 (OUTLIER) cc_final: 0.5990 (t80) REVERT: c 34 GLU cc_start: 0.8058 (OUTLIER) cc_final: 0.7607 (tt0) REVERT: c 52 MET cc_start: 0.6134 (mpp) cc_final: 0.5822 (mpp) REVERT: c 120 HIS cc_start: 0.8240 (m-70) cc_final: 0.7928 (m-70) REVERT: c 137 LYS cc_start: 0.8996 (mmtp) cc_final: 0.8777 (mmtp) REVERT: c 166 MET cc_start: 0.7192 (ttp) cc_final: 0.6784 (ttp) REVERT: c 171 LEU cc_start: 0.8510 (mt) cc_final: 0.8103 (mt) REVERT: c 226 TYR cc_start: 0.7281 (OUTLIER) cc_final: 0.6123 (p90) REVERT: c 233 TRP cc_start: 0.7136 (m-10) cc_final: 0.6754 (m-10) REVERT: c 240 LEU cc_start: 0.6908 (OUTLIER) cc_final: 0.6472 (mt) REVERT: c 251 LYS cc_start: 0.8161 (pttm) cc_final: 0.7758 (mmtt) REVERT: c 253 HIS cc_start: 0.9014 (p90) cc_final: 0.8402 (p-80) REVERT: c 264 ILE cc_start: 0.9167 (mt) cc_final: 0.8877 (tt) REVERT: c 272 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8684 (tp) REVERT: c 339 GLU cc_start: 0.6991 (pt0) cc_final: 0.6766 (pt0) REVERT: c 358 ASN cc_start: 0.8756 (m110) cc_final: 0.8363 (m110) REVERT: c 366 ILE cc_start: 0.9102 (mp) cc_final: 0.8854 (mp) REVERT: c 376 MET cc_start: 0.8237 (ttt) cc_final: 0.7797 (ttt) REVERT: c 381 THR cc_start: 0.8831 (m) cc_final: 0.8299 (p) REVERT: d 21 ASN cc_start: 0.8544 (t0) cc_final: 0.7854 (t0) REVERT: d 48 GLN cc_start: 0.8101 (tt0) cc_final: 0.7690 (tt0) REVERT: d 52 MET cc_start: 0.7279 (ttp) cc_final: 0.7051 (ttp) REVERT: d 56 LYS cc_start: 0.7088 (mtmt) cc_final: 0.6862 (mtmt) REVERT: d 77 LYS cc_start: 0.9224 (mttt) cc_final: 0.9017 (ttmm) REVERT: d 82 HIS cc_start: 0.7419 (t-170) cc_final: 0.6987 (t-170) REVERT: d 95 HIS cc_start: 0.8386 (t-170) cc_final: 0.8148 (t-170) REVERT: d 102 GLN cc_start: 0.8531 (tm-30) cc_final: 0.7993 (tm-30) REVERT: d 129 GLU cc_start: 0.7452 (tt0) cc_final: 0.7044 (tt0) REVERT: d 143 GLU cc_start: 0.8277 (pt0) cc_final: 0.8063 (pt0) REVERT: d 167 HIS cc_start: 0.7939 (p90) cc_final: 0.7616 (p90) REVERT: d 219 ASP cc_start: 0.8537 (m-30) cc_final: 0.7881 (p0) REVERT: d 242 ARG cc_start: 0.7287 (tmt90) cc_final: 0.7017 (tmt90) REVERT: d 248 PHE cc_start: 0.7236 (m-80) cc_final: 0.6807 (m-80) REVERT: d 257 VAL cc_start: 0.9059 (OUTLIER) cc_final: 0.8821 (p) REVERT: d 272 LEU cc_start: 0.8976 (mm) cc_final: 0.8663 (mm) REVERT: d 278 ARG cc_start: 0.9020 (mmm160) cc_final: 0.8503 (mtp85) REVERT: d 287 ASP cc_start: 0.7935 (t70) cc_final: 0.7461 (t70) REVERT: d 293 THR cc_start: 0.9033 (OUTLIER) cc_final: 0.8615 (p) REVERT: d 325 TYR cc_start: 0.6174 (m-10) cc_final: 0.5594 (m-80) REVERT: d 326 THR cc_start: 0.8007 (OUTLIER) cc_final: 0.7430 (p) REVERT: d 333 LYS cc_start: 0.8636 (mttt) cc_final: 0.8275 (mttt) REVERT: d 351 GLU cc_start: 0.8269 (mm-30) cc_final: 0.7935 (mm-30) REVERT: d 357 TYR cc_start: 0.2075 (OUTLIER) cc_final: 0.0169 (m-10) REVERT: d 365 ILE cc_start: 0.7466 (pt) cc_final: 0.7044 (mp) REVERT: d 376 MET cc_start: 0.8831 (mtm) cc_final: 0.8587 (mtm) REVERT: d 384 TRP cc_start: 0.7396 (t60) cc_final: 0.7105 (t60) REVERT: d 397 TYR cc_start: 0.7089 (OUTLIER) cc_final: 0.6391 (p90) REVERT: d 398 LYS cc_start: 0.8630 (mttt) cc_final: 0.8139 (mttt) REVERT: d 408 LEU cc_start: 0.8762 (mp) cc_final: 0.8470 (tt) REVERT: d 419 ARG cc_start: 0.4056 (OUTLIER) cc_final: 0.3286 (mpt180) REVERT: e 52 MET cc_start: 0.5556 (mmm) cc_final: 0.5324 (mmm) REVERT: e 64 TYR cc_start: 0.7875 (OUTLIER) cc_final: 0.7439 (t80) REVERT: e 69 ASN cc_start: 0.6926 (t0) cc_final: 0.6617 (p0) REVERT: e 74 LYS cc_start: 0.6313 (mmmm) cc_final: 0.5737 (mmmm) REVERT: e 120 HIS cc_start: 0.7520 (m-70) cc_final: 0.7205 (m90) REVERT: e 162 HIS cc_start: 0.6341 (OUTLIER) cc_final: 0.5935 (t-90) REVERT: e 163 TYR cc_start: 0.7776 (m-80) cc_final: 0.7350 (m-80) REVERT: e 203 ASP cc_start: 0.7870 (OUTLIER) cc_final: 0.6996 (p0) REVERT: e 256 PHE cc_start: 0.7811 (m-80) cc_final: 0.7499 (m-10) REVERT: e 300 ASP cc_start: 0.7960 (t70) cc_final: 0.7732 (t70) REVERT: e 302 ASN cc_start: 0.8887 (p0) cc_final: 0.8612 (p0) REVERT: e 324 GLU cc_start: 0.7299 (tt0) cc_final: 0.6729 (tt0) REVERT: e 325 TYR cc_start: 0.8206 (p90) cc_final: 0.7961 (p90) REVERT: e 333 LYS cc_start: 0.7781 (mttt) cc_final: 0.7558 (mttt) REVERT: e 344 ASN cc_start: 0.2163 (OUTLIER) cc_final: 0.0663 (p0) REVERT: e 371 CYS cc_start: 0.9042 (m) cc_final: 0.8729 (m) REVERT: e 376 MET cc_start: 0.8141 (ttp) cc_final: 0.7922 (ttp) outliers start: 371 outliers final: 258 residues processed: 1856 average time/residue: 0.2590 time to fit residues: 784.6078 Evaluate side-chains 1864 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 292 poor density : 1572 time to evaluate : 1.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 1 residue 22 CYS Chi-restraints excluded: chain 1 residue 23 LYS Chi-restraints excluded: chain 1 residue 93 VAL Chi-restraints excluded: chain 1 residue 95 PHE Chi-restraints excluded: chain 1 residue 96 CYS Chi-restraints excluded: chain 1 residue 125 THR Chi-restraints excluded: chain 1 residue 160 TYR Chi-restraints excluded: chain 2 residue 57 VAL Chi-restraints excluded: chain 2 residue 71 SER Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 75 ASP Chi-restraints excluded: chain A residue 80 VAL Chi-restraints excluded: chain A residue 123 LYS Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 177 LYS Chi-restraints excluded: chain A residue 212 ASN Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 234 PHE Chi-restraints excluded: chain A residue 244 TRP Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 270 GLU Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 294 THR Chi-restraints excluded: chain A residue 303 LYS Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 329 CYS Chi-restraints excluded: chain A residue 335 SER Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 370 VAL Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 387 HIS Chi-restraints excluded: chain A residue 408 TRP Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 421 PHE Chi-restraints excluded: chain A residue 422 ILE Chi-restraints excluded: chain A residue 424 LEU Chi-restraints excluded: chain B residue 7 MET Chi-restraints excluded: chain B residue 28 HIS Chi-restraints excluded: chain B residue 34 VAL Chi-restraints excluded: chain B residue 68 CYS Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 80 VAL Chi-restraints excluded: chain B residue 82 THR Chi-restraints excluded: chain B residue 85 TYR Chi-restraints excluded: chain B residue 197 LYS Chi-restraints excluded: chain B residue 235 THR Chi-restraints excluded: chain B residue 241 PHE Chi-restraints excluded: chain B residue 252 LEU Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 298 SER Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain B residue 391 TYR Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 434 LEU Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 49 CYS Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 80 VAL Chi-restraints excluded: chain C residue 102 GLN Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 185 VAL Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 239 SER Chi-restraints excluded: chain C residue 294 THR Chi-restraints excluded: chain C residue 297 VAL Chi-restraints excluded: chain C residue 319 VAL Chi-restraints excluded: chain C residue 344 ASP Chi-restraints excluded: chain C residue 369 GLN Chi-restraints excluded: chain C residue 380 ASP Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 400 THR Chi-restraints excluded: chain C residue 412 LYS Chi-restraints excluded: chain C residue 414 LEU Chi-restraints excluded: chain C residue 415 VAL Chi-restraints excluded: chain C residue 418 THR Chi-restraints excluded: chain C residue 432 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 42 THR Chi-restraints excluded: chain D residue 132 MET Chi-restraints excluded: chain D residue 135 ILE Chi-restraints excluded: chain D residue 140 VAL Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 260 CYS Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 337 VAL Chi-restraints excluded: chain D residue 345 VAL Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 13 ILE Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 42 THR Chi-restraints excluded: chain E residue 61 LYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 93 TYR Chi-restraints excluded: chain E residue 98 THR Chi-restraints excluded: chain E residue 111 SER Chi-restraints excluded: chain E residue 137 TYR Chi-restraints excluded: chain E residue 142 TRP Chi-restraints excluded: chain E residue 149 VAL Chi-restraints excluded: chain E residue 150 ASN Chi-restraints excluded: chain E residue 203 ASP Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 218 THR Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain E residue 244 TRP Chi-restraints excluded: chain E residue 247 ASP Chi-restraints excluded: chain E residue 283 ILE Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 340 ILE Chi-restraints excluded: chain E residue 346 THR Chi-restraints excluded: chain E residue 359 THR Chi-restraints excluded: chain E residue 377 CYS Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 434 LEU Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 155 LYS Chi-restraints excluded: chain P residue 202 VAL Chi-restraints excluded: chain Q residue 118 LEU Chi-restraints excluded: chain Q residue 122 VAL Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 166 VAL Chi-restraints excluded: chain Q residue 180 ASP Chi-restraints excluded: chain Q residue 224 VAL Chi-restraints excluded: chain Q residue 250 THR Chi-restraints excluded: chain Q residue 254 THR Chi-restraints excluded: chain R residue 110 SER Chi-restraints excluded: chain R residue 178 THR Chi-restraints excluded: chain R residue 189 HIS Chi-restraints excluded: chain R residue 206 VAL Chi-restraints excluded: chain R residue 242 VAL Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain S residue 123 ASN Chi-restraints excluded: chain S residue 129 VAL Chi-restraints excluded: chain S residue 143 ILE Chi-restraints excluded: chain S residue 155 LYS Chi-restraints excluded: chain S residue 245 ASN Chi-restraints excluded: chain S residue 261 TRP Chi-restraints excluded: chain T residue 113 THR Chi-restraints excluded: chain T residue 123 ASN Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain T residue 129 VAL Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 162 GLU Chi-restraints excluded: chain T residue 197 ASN Chi-restraints excluded: chain T residue 201 THR Chi-restraints excluded: chain T residue 254 THR Chi-restraints excluded: chain a residue 15 TYR Chi-restraints excluded: chain a residue 16 ILE Chi-restraints excluded: chain a residue 27 CYS Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 94 HIS Chi-restraints excluded: chain a residue 103 CYS Chi-restraints excluded: chain a residue 118 ASN Chi-restraints excluded: chain a residue 127 LYS Chi-restraints excluded: chain a residue 157 ARG Chi-restraints excluded: chain a residue 166 MET Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 184 LYS Chi-restraints excluded: chain a residue 187 ILE Chi-restraints excluded: chain a residue 195 VAL Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 221 LYS Chi-restraints excluded: chain a residue 247 THR Chi-restraints excluded: chain a residue 254 VAL Chi-restraints excluded: chain a residue 273 VAL Chi-restraints excluded: chain a residue 299 SER Chi-restraints excluded: chain a residue 317 THR Chi-restraints excluded: chain a residue 326 THR Chi-restraints excluded: chain a residue 346 HIS Chi-restraints excluded: chain a residue 357 TYR Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain a residue 404 GLN Chi-restraints excluded: chain b residue 27 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 53 PHE Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 110 THR Chi-restraints excluded: chain b residue 114 HIS Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 156 LYS Chi-restraints excluded: chain b residue 189 VAL Chi-restraints excluded: chain b residue 191 SER Chi-restraints excluded: chain b residue 195 VAL Chi-restraints excluded: chain b residue 201 CYS Chi-restraints excluded: chain b residue 208 ILE Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 239 ARG Chi-restraints excluded: chain b residue 247 THR Chi-restraints excluded: chain b residue 252 LEU Chi-restraints excluded: chain b residue 264 ILE Chi-restraints excluded: chain b residue 267 LEU Chi-restraints excluded: chain b residue 281 ILE Chi-restraints excluded: chain b residue 283 HIS Chi-restraints excluded: chain b residue 284 LEU Chi-restraints excluded: chain b residue 310 ARG Chi-restraints excluded: chain b residue 316 PHE Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 325 TYR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 368 LEU Chi-restraints excluded: chain b residue 377 VAL Chi-restraints excluded: chain c residue 15 TYR Chi-restraints excluded: chain c residue 22 CYS Chi-restraints excluded: chain c residue 25 SER Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 94 HIS Chi-restraints excluded: chain c residue 99 ILE Chi-restraints excluded: chain c residue 133 VAL Chi-restraints excluded: chain c residue 184 LYS Chi-restraints excluded: chain c residue 199 CYS Chi-restraints excluded: chain c residue 205 ARG Chi-restraints excluded: chain c residue 226 TYR Chi-restraints excluded: chain c residue 240 LEU Chi-restraints excluded: chain c residue 272 LEU Chi-restraints excluded: chain c residue 282 LEU Chi-restraints excluded: chain c residue 288 HIS Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 346 HIS Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 355 TYR Chi-restraints excluded: chain c residue 371 CYS Chi-restraints excluded: chain c residue 372 VAL Chi-restraints excluded: chain c residue 395 THR Chi-restraints excluded: chain c residue 402 ASN Chi-restraints excluded: chain d residue 13 ARG Chi-restraints excluded: chain d residue 41 HIS Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 71 LYS Chi-restraints excluded: chain d residue 94 HIS Chi-restraints excluded: chain d residue 99 ILE Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 176 SER Chi-restraints excluded: chain d residue 199 CYS Chi-restraints excluded: chain d residue 220 VAL Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 247 THR Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 293 THR Chi-restraints excluded: chain d residue 326 THR Chi-restraints excluded: chain d residue 344 ASN Chi-restraints excluded: chain d residue 348 TRP Chi-restraints excluded: chain d residue 357 TYR Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 382 SER Chi-restraints excluded: chain d residue 397 TYR Chi-restraints excluded: chain d residue 409 LEU Chi-restraints excluded: chain d residue 419 ARG Chi-restraints excluded: chain e residue 16 ILE Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 64 TYR Chi-restraints excluded: chain e residue 91 LEU Chi-restraints excluded: chain e residue 127 LYS Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain e residue 150 CYS Chi-restraints excluded: chain e residue 156 LYS Chi-restraints excluded: chain e residue 162 HIS Chi-restraints excluded: chain e residue 198 TYR Chi-restraints excluded: chain e residue 203 ASP Chi-restraints excluded: chain e residue 221 LYS Chi-restraints excluded: chain e residue 224 ARG Chi-restraints excluded: chain e residue 239 ARG Chi-restraints excluded: chain e residue 247 THR Chi-restraints excluded: chain e residue 264 ILE Chi-restraints excluded: chain e residue 279 THR Chi-restraints excluded: chain e residue 294 THR Chi-restraints excluded: chain e residue 317 THR Chi-restraints excluded: chain e residue 321 GLU Chi-restraints excluded: chain e residue 326 THR Chi-restraints excluded: chain e residue 344 ASN Chi-restraints excluded: chain e residue 395 THR Chi-restraints excluded: chain e residue 397 TYR Chi-restraints excluded: chain e residue 409 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 35 optimal weight: 40.0000 chunk 70 optimal weight: 2.9990 chunk 268 optimal weight: 1.9990 chunk 274 optimal weight: 2.9990 chunk 109 optimal weight: 7.9990 chunk 418 optimal weight: 3.9990 chunk 530 optimal weight: 6.9990 chunk 171 optimal weight: 7.9990 chunk 416 optimal weight: 10.0000 chunk 356 optimal weight: 20.0000 chunk 284 optimal weight: 5.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** 2 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 ASN ** B 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 32 GLN B 79 GLN B 100 ASN ** B 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 118 HIS ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 363 HIS E 130 GLN E 219 ASN ** E 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 356 HIS E 363 HIS ** E 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 145 ASN ** Q 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 151 ASN a 253 HIS a 285 HIS ** b 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 155 HIS ** b 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 48 GLN c 73 GLN c 82 HIS d 306 GLN ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 350 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 391 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 = 0.3945 r_free = 0.3945 target = 0.136903 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3535 r_free = 0.3535 target = 0.109146 restraints weight = 101457.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3587 r_free = 0.3587 target = 0.112652 restraints weight = 54020.713| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 54)----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.114924 restraints weight = 34158.743| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.116423 restraints weight = 24350.189| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 56)----------------| | r_work = 0.3656 r_free = 0.3656 target = 0.117446 restraints weight = 19066.654| |-----------------------------------------------------------------------------| r_work (final): 0.3647 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7507 moved from start: 0.6633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.076 44190 Z= 0.206 Angle : 0.816 18.802 60302 Z= 0.411 Chirality : 0.049 0.458 6762 Planarity : 0.006 0.107 7722 Dihedral : 8.188 63.320 6489 Min Nonbonded Distance : 2.307 Molprobity Statistics. All-atom Clashscore : 14.84 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.88 % Favored : 90.92 % Rotamer: Outliers : 7.92 % Allowed : 26.55 % Favored : 65.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.40 % 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: -2.02 (0.11), residues: 5497 helix: -0.48 (0.23), residues: 532 sheet: -0.74 (0.15), residues: 1310 loop : -1.80 (0.10), residues: 3655 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG P 236 TYR 0.028 0.002 TYR E 46 PHE 0.036 0.002 PHE E 81 TRP 0.026 0.002 TRP b 233 HIS 0.011 0.001 HIS C 231 Details of bonding type rmsd/Z covalent geometry : bond 0.00457 / 0.21 (44101) covalent geometry : angle 0.79237 / 0.41 (60112) SS BOND : bond 0.00469 / 0.32 ( 74) SS BOND : angle 1.87755 / 1.15 ( 148) hydrogen bonds : bond 0.03985 / 2.53 ( 1236) hydrogen bonds : angle 6.18221 / 4.25 ( 3048) Misc. bond : bond 0.00037 / 0.02 ( 1) link_BETA1-4 : bond 0.03343 / 1.56 ( 8) link_BETA1-4 : angle 7.80713 / 5.43 ( 24) link_NAG-ASN : bond 0.00745 / 0.47 ( 6) link_NAG-ASN : angle 4.81311 / 2.53 ( 18) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2045 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 374 poor density : 1671 time to evaluate : 1.594 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: 1 28 THR cc_start: 0.7049 (t) cc_final: 0.6723 (p) REVERT: 1 57 THR cc_start: 0.7376 (m) cc_final: 0.6973 (p) REVERT: 1 69 THR cc_start: 0.7716 (m) cc_final: 0.7291 (p) REVERT: 1 73 ASP cc_start: 0.7067 (t70) cc_final: 0.6744 (t70) REVERT: 1 96 CYS cc_start: 0.3545 (OUTLIER) cc_final: 0.3133 (m) REVERT: 2 17 GLU cc_start: 0.8644 (tm-30) cc_final: 0.8425 (tm-30) REVERT: 2 44 GLN cc_start: 0.8297 (tm-30) cc_final: 0.7890 (tm-30) REVERT: 2 92 TYR cc_start: 0.7616 (m-80) cc_final: 0.7411 (m-80) REVERT: 2 138 VAL cc_start: -0.2202 (t) cc_final: -0.2505 (m) REVERT: A 2 GLU cc_start: 0.8094 (tm-30) cc_final: 0.7882 (tm-30) REVERT: A 9 ASN cc_start: 0.8646 (t0) cc_final: 0.7980 (t0) REVERT: A 24 TYR cc_start: 0.8035 (m-80) cc_final: 0.7742 (m-10) REVERT: A 85 TYR cc_start: 0.8136 (t80) cc_final: 0.7892 (t80) REVERT: A 97 ASP cc_start: 0.9271 (t0) cc_final: 0.8935 (t0) REVERT: A 120 LYS cc_start: 0.8383 (mtmm) cc_final: 0.7791 (mtpt) REVERT: A 130 GLN cc_start: 0.8284 (pt0) cc_final: 0.7787 (pt0) REVERT: A 132 MET cc_start: 0.8265 (tpp) cc_final: 0.7996 (tpp) REVERT: A 152 GLU cc_start: 0.7417 (mt-10) cc_final: 0.6979 (mt-10) REVERT: A 177 LYS cc_start: 0.7895 (OUTLIER) cc_final: 0.7628 (ptmm) REVERT: A 184 GLU cc_start: 0.8346 (mp0) cc_final: 0.8025 (mp0) REVERT: A 288 PHE cc_start: 0.8016 (p90) cc_final: 0.7423 (p90) REVERT: A 303 LYS cc_start: 0.9150 (OUTLIER) cc_final: 0.8403 (tmmm) REVERT: A 367 LYS cc_start: 0.8944 (ptmt) cc_final: 0.8519 (ptmt) REVERT: A 369 GLN cc_start: 0.8161 (tt0) cc_final: 0.7617 (tp-100) REVERT: A 412 LYS cc_start: 0.8529 (tptp) cc_final: 0.7836 (tptp) REVERT: B 2 GLU cc_start: 0.6544 (pm20) cc_final: 0.6283 (pm20) REVERT: B 10 LYS cc_start: 0.8771 (tppt) cc_final: 0.8222 (tppt) REVERT: B 52 LYS cc_start: 0.8088 (tttm) cc_final: 0.7753 (tttm) REVERT: B 54 LYS cc_start: 0.9011 (ptpp) cc_final: 0.8524 (ptpp) REVERT: B 75 ASP cc_start: 0.8100 (m-30) cc_final: 0.7878 (m-30) REVERT: B 79 GLN cc_start: 0.8153 (OUTLIER) cc_final: 0.7950 (mm-40) REVERT: B 102 GLN cc_start: 0.8372 (tm-30) cc_final: 0.8044 (tm-30) REVERT: B 123 LYS cc_start: 0.7802 (mtpp) cc_final: 0.7533 (mtpp) REVERT: B 130 GLN cc_start: 0.7861 (mm110) cc_final: 0.7505 (mm-40) REVERT: B 143 ARG cc_start: 0.6845 (mtm180) cc_final: 0.6456 (mmm-85) REVERT: B 144 SER cc_start: 0.8007 (OUTLIER) cc_final: 0.7560 (m) REVERT: B 148 TYR cc_start: 0.8837 (m-10) cc_final: 0.8631 (m-10) REVERT: B 159 ASP cc_start: 0.8793 (p0) cc_final: 0.8169 (p0) REVERT: B 186 TYR cc_start: 0.8522 (m-80) cc_final: 0.8033 (m-80) REVERT: B 205 GLN cc_start: 0.8121 (mt0) cc_final: 0.7766 (mt0) REVERT: B 209 SER cc_start: 0.8812 (m) cc_final: 0.8433 (p) REVERT: B 226 GLN cc_start: 0.8040 (mp10) cc_final: 0.7764 (mp10) REVERT: B 229 ILE cc_start: 0.8731 (mt) cc_final: 0.8472 (tp) REVERT: B 258 PHE cc_start: 0.8626 (m-10) cc_final: 0.8006 (m-10) REVERT: B 293 GLU cc_start: 0.7980 (mp0) cc_final: 0.7652 (mp0) REVERT: B 299 ASP cc_start: 0.8965 (t0) cc_final: 0.8663 (t0) REVERT: B 312 ASP cc_start: 0.8525 (t0) cc_final: 0.8305 (t0) REVERT: B 341 LYS cc_start: 0.9072 (tptm) cc_final: 0.8593 (ttmm) REVERT: B 356 HIS cc_start: 0.8774 (m90) cc_final: 0.8411 (m90) REVERT: B 385 LYS cc_start: 0.8519 (mppt) cc_final: 0.7804 (ptpp) REVERT: B 414 LEU cc_start: 0.8698 (mt) cc_final: 0.8403 (mt) REVERT: C 10 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.7710 (mppt) REVERT: C 45 GLU cc_start: 0.8589 (mm-30) cc_final: 0.8293 (mm-30) REVERT: C 102 GLN cc_start: 0.7380 (OUTLIER) cc_final: 0.7176 (tt0) REVERT: C 105 GLU cc_start: 0.7726 (pm20) cc_final: 0.7241 (pt0) REVERT: C 123 LYS cc_start: 0.8687 (tptp) cc_final: 0.8242 (ttmm) REVERT: C 128 THR cc_start: 0.7780 (p) cc_final: 0.7566 (t) REVERT: C 132 MET cc_start: 0.8463 (tpp) cc_final: 0.7726 (tpp) REVERT: C 143 ARG cc_start: 0.6574 (ttm170) cc_final: 0.5842 (mmt90) REVERT: C 150 ASN cc_start: 0.7894 (t0) cc_final: 0.7646 (t0) REVERT: C 157 ILE cc_start: 0.3407 (OUTLIER) cc_final: 0.2552 (mt) REVERT: C 161 LYS cc_start: 0.8365 (ttmm) cc_final: 0.7849 (ttmm) REVERT: C 163 ILE cc_start: 0.8730 (mt) cc_final: 0.8445 (mm) REVERT: C 180 VAL cc_start: 0.8888 (t) cc_final: 0.8672 (m) REVERT: C 217 ASN cc_start: 0.9145 (t0) cc_final: 0.8910 (t0) REVERT: C 219 ASN cc_start: 0.9275 (t0) cc_final: 0.8864 (t0) REVERT: C 222 LEU cc_start: 0.8167 (mt) cc_final: 0.7941 (mt) REVERT: C 282 ASP cc_start: 0.5896 (p0) cc_final: 0.5376 (p0) REVERT: C 299 ASP cc_start: 0.7935 (t0) cc_final: 0.7315 (t0) REVERT: C 301 GLU cc_start: 0.7594 (tp30) cc_final: 0.6853 (tp30) REVERT: C 303 LYS cc_start: 0.8060 (ptpp) cc_final: 0.7630 (ptpp) REVERT: C 322 LYS cc_start: 0.8483 (mmtm) cc_final: 0.8071 (mmtm) REVERT: C 325 LYS cc_start: 0.8795 (ttpp) cc_final: 0.8157 (ttpp) REVERT: C 369 GLN cc_start: 0.8958 (mp10) cc_final: 0.8707 (mp10) REVERT: C 380 ASP cc_start: 0.7961 (OUTLIER) cc_final: 0.6892 (m-30) REVERT: C 409 SER cc_start: 0.9282 (t) cc_final: 0.9069 (p) REVERT: D 10 LYS cc_start: 0.8785 (mttt) cc_final: 0.8340 (mttt) REVERT: D 37 ARG cc_start: 0.7336 (mtm110) cc_final: 0.6560 (mtm110) REVERT: D 71 LYS cc_start: 0.8707 (mttt) cc_final: 0.8262 (mmtm) REVERT: D 85 TYR cc_start: 0.8368 (t80) cc_final: 0.8040 (t80) REVERT: D 88 MET cc_start: 0.8613 (mtm) cc_final: 0.8403 (mtm) REVERT: D 99 GLU cc_start: 0.8510 (mp0) cc_final: 0.7873 (pt0) REVERT: D 110 ARG cc_start: 0.8344 (mtm110) cc_final: 0.8063 (mtm110) REVERT: D 159 ASP cc_start: 0.7970 (t0) cc_final: 0.7666 (t0) REVERT: D 175 ASP cc_start: 0.8215 (t0) cc_final: 0.7995 (t0) REVERT: D 177 LYS cc_start: 0.8459 (ptmm) cc_final: 0.8182 (tttm) REVERT: D 186 TYR cc_start: 0.8408 (m-80) cc_final: 0.7967 (m-80) REVERT: D 188 TYR cc_start: 0.8460 (t80) cc_final: 0.8247 (t80) REVERT: D 189 ASP cc_start: 0.8768 (t70) cc_final: 0.8493 (t70) REVERT: D 195 THR cc_start: 0.8178 (OUTLIER) cc_final: 0.7796 (p) REVERT: D 197 LYS cc_start: 0.8580 (mtpt) cc_final: 0.8120 (mtpt) REVERT: D 217 ASN cc_start: 0.8503 (t0) cc_final: 0.8116 (t0) REVERT: D 218 THR cc_start: 0.8896 (p) cc_final: 0.8389 (t) REVERT: D 242 GLU cc_start: 0.8356 (mm-30) cc_final: 0.7957 (mm-30) REVERT: D 247 ASP cc_start: 0.6837 (p0) cc_final: 0.6150 (p0) REVERT: D 254 ASP cc_start: 0.8747 (m-30) cc_final: 0.8501 (m-30) REVERT: D 290 ARG cc_start: 0.8224 (tpp80) cc_final: 0.7787 (tpp80) REVERT: D 303 LYS cc_start: 0.8637 (ttpt) cc_final: 0.8209 (ttpt) REVERT: D 318 THR cc_start: 0.7988 (p) cc_final: 0.7006 (p) REVERT: D 361 ASN cc_start: 0.7820 (p0) cc_final: 0.7586 (p0) REVERT: D 373 SER cc_start: 0.8503 (t) cc_final: 0.8065 (p) REVERT: D 406 THR cc_start: 0.0143 (OUTLIER) cc_final: -0.0163 (p) REVERT: E 9 ASN cc_start: 0.8227 (t0) cc_final: 0.7558 (t0) REVERT: E 30 GLN cc_start: 0.6256 (mp10) cc_final: 0.5957 (mp10) REVERT: E 43 ASN cc_start: 0.8327 (t0) cc_final: 0.7989 (t0) REVERT: E 52 LYS cc_start: 0.7761 (tttt) cc_final: 0.7527 (tttt) REVERT: E 54 LYS cc_start: 0.8305 (tppt) cc_final: 0.7954 (tppt) REVERT: E 77 GLN cc_start: 0.7932 (mm110) cc_final: 0.7698 (mm110) REVERT: E 105 GLU cc_start: 0.7860 (pt0) cc_final: 0.7504 (pt0) REVERT: E 107 TYR cc_start: 0.7749 (p90) cc_final: 0.7474 (p90) REVERT: E 120 LYS cc_start: 0.7833 (mttt) cc_final: 0.7449 (mttp) REVERT: E 174 PHE cc_start: 0.8243 (m-80) cc_final: 0.7893 (m-80) REVERT: E 197 LYS cc_start: 0.8167 (mmmt) cc_final: 0.7809 (mmmt) REVERT: E 217 ASN cc_start: 0.7974 (m110) cc_final: 0.7360 (m-40) REVERT: E 221 LYS cc_start: 0.6881 (ttpp) cc_final: 0.6635 (ttpp) REVERT: E 235 THR cc_start: 0.8130 (t) cc_final: 0.7516 (p) REVERT: E 254 ASP cc_start: 0.8438 (m-30) cc_final: 0.8093 (m-30) REVERT: E 270 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7643 (mt-10) REVERT: E 347 LEU cc_start: 0.8474 (pt) cc_final: 0.7935 (pt) REVERT: E 367 LYS cc_start: 0.6929 (OUTLIER) cc_final: 0.6590 (ttpp) REVERT: E 394 GLN cc_start: 0.8166 (pm20) cc_final: 0.7799 (pp30) REVERT: P 134 PHE cc_start: 0.7935 (m-80) cc_final: 0.7534 (m-80) REVERT: P 186 TYR cc_start: 0.7651 (m-80) cc_final: 0.7236 (m-80) REVERT: P 193 VAL cc_start: 0.7293 (p) cc_final: 0.7032 (m) REVERT: P 245 ASN cc_start: 0.8782 (t0) cc_final: 0.8513 (p0) REVERT: Q 112 LYS cc_start: 0.8921 (mmmt) cc_final: 0.8676 (mmmt) REVERT: Q 135 LYS cc_start: 0.8135 (tttt) cc_final: 0.7928 (tttt) REVERT: Q 163 TYR cc_start: 0.6637 (p90) cc_final: 0.6227 (p90) REVERT: R 104 MET cc_start: 0.2058 (ttt) cc_final: 0.1854 (ttt) REVERT: R 117 MET cc_start: 0.8267 (mmp) cc_final: 0.7835 (mmm) REVERT: R 160 ASP cc_start: 0.7420 (t0) cc_final: 0.6974 (t0) REVERT: R 168 GLN cc_start: 0.8877 (mp10) cc_final: 0.7260 (tm-30) REVERT: R 171 LYS cc_start: 0.9100 (ttpt) cc_final: 0.8711 (ttpt) REVERT: R 200 PHE cc_start: 0.7563 (m-10) cc_final: 0.7221 (m-10) REVERT: R 252 LYS cc_start: 0.8325 (ptmt) cc_final: 0.7802 (ptmt) REVERT: S 104 MET cc_start: 0.6857 (OUTLIER) cc_final: 0.6590 (ptt) REVERT: S 112 LYS cc_start: 0.9300 (mmmt) cc_final: 0.8866 (mmmt) REVERT: S 114 PHE cc_start: 0.8678 (m-80) cc_final: 0.8294 (m-80) REVERT: S 135 LYS cc_start: 0.8933 (tttt) cc_final: 0.8359 (ttpp) REVERT: S 168 GLN cc_start: 0.7700 (pm20) cc_final: 0.7492 (tm-30) REVERT: S 199 ARG cc_start: 0.6900 (mmm160) cc_final: 0.6611 (mmt180) REVERT: S 212 SER cc_start: 0.7790 (m) cc_final: 0.5768 (p) REVERT: S 244 TRP cc_start: 0.8296 (m-90) cc_final: 0.7893 (m-90) REVERT: S 261 TRP cc_start: 0.3545 (OUTLIER) cc_final: 0.0521 (m-90) REVERT: T 104 MET cc_start: 0.5233 (ptt) cc_final: 0.4969 (ptt) REVERT: T 106 MET cc_start: 0.7788 (ttm) cc_final: 0.7479 (ttm) REVERT: T 125 TYR cc_start: 0.8024 (m-80) cc_final: 0.6963 (m-80) REVERT: T 155 LYS cc_start: 0.8785 (mmmm) cc_final: 0.8425 (tptp) REVERT: T 160 ASP cc_start: 0.8082 (t0) cc_final: 0.7516 (t0) REVERT: T 188 TRP cc_start: 0.8170 (p90) cc_final: 0.7921 (p90) REVERT: T 204 ARG cc_start: 0.8344 (OUTLIER) cc_final: 0.7913 (ttp80) REVERT: T 247 LYS cc_start: 0.8153 (mttt) cc_final: 0.7629 (tptp) REVERT: a 21 ASN cc_start: 0.7392 (t0) cc_final: 0.7146 (t0) REVERT: a 35 GLU cc_start: 0.8345 (tm-30) cc_final: 0.8141 (tm-30) REVERT: a 64 TYR cc_start: 0.8511 (m-80) cc_final: 0.7824 (m-80) REVERT: a 80 ASN cc_start: 0.8444 (t0) cc_final: 0.7910 (t0) REVERT: a 102 GLN cc_start: 0.8287 (tp40) cc_final: 0.8085 (tp40) REVERT: a 147 GLU cc_start: 0.8279 (pt0) cc_final: 0.8047 (pt0) REVERT: a 219 ASP cc_start: 0.7711 (t70) cc_final: 0.6393 (t70) REVERT: a 222 GLN cc_start: 0.8445 (mt0) cc_final: 0.7665 (mt0) REVERT: a 297 LEU cc_start: 0.9029 (mt) cc_final: 0.8771 (mt) REVERT: a 309 GLU cc_start: 0.7509 (pt0) cc_final: 0.7268 (pt0) REVERT: a 324 GLU cc_start: 0.7667 (mm-30) cc_final: 0.7314 (mm-30) REVERT: a 340 SER cc_start: 0.8401 (t) cc_final: 0.7949 (p) REVERT: a 357 TYR cc_start: 0.1886 (OUTLIER) cc_final: 0.0601 (m-80) REVERT: a 376 MET cc_start: 0.8412 (mmm) cc_final: 0.8018 (mmm) REVERT: b 41 HIS cc_start: 0.8165 (OUTLIER) cc_final: 0.7729 (m170) REVERT: b 48 GLN cc_start: 0.8310 (tt0) cc_final: 0.7577 (tt0) REVERT: b 49 THR cc_start: 0.8461 (OUTLIER) cc_final: 0.7939 (p) REVERT: b 91 LEU cc_start: 0.9221 (tp) cc_final: 0.8823 (tt) REVERT: b 120 HIS cc_start: 0.6981 (m-70) cc_final: 0.6546 (m-70) REVERT: b 129 GLU cc_start: 0.7619 (mt-10) cc_final: 0.7024 (mt-10) REVERT: b 136 GLU cc_start: 0.7469 (mt-10) cc_final: 0.7147 (mt-10) REVERT: b 143 GLU cc_start: 0.8441 (pt0) cc_final: 0.8007 (pt0) REVERT: b 152 ARG cc_start: 0.8469 (ptm-80) cc_final: 0.8225 (ptm-80) REVERT: b 166 MET cc_start: 0.7025 (ppp) cc_final: 0.6521 (ppp) REVERT: b 167 HIS cc_start: 0.7309 (p90) cc_final: 0.6726 (p90) REVERT: b 197 TYR cc_start: 0.4444 (t80) cc_final: 0.4213 (t80) REVERT: b 232 LYS cc_start: 0.8772 (mttm) cc_final: 0.8348 (mtpp) REVERT: b 233 TRP cc_start: 0.7682 (m-10) cc_final: 0.7430 (m-10) REVERT: b 239 ARG cc_start: 0.7589 (OUTLIER) cc_final: 0.7361 (mpt-90) REVERT: b 267 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.9021 (tp) REVERT: b 270 GLU cc_start: 0.8326 (tm-30) cc_final: 0.7956 (tp30) REVERT: b 276 LYS cc_start: 0.8830 (ptmt) cc_final: 0.8513 (ptmt) REVERT: b 284 LEU cc_start: 0.8865 (OUTLIER) cc_final: 0.8358 (pp) REVERT: b 299 SER cc_start: 0.8885 (m) cc_final: 0.8340 (p) REVERT: b 306 GLN cc_start: 0.8565 (pm20) cc_final: 0.8109 (pm20) REVERT: b 321 GLU cc_start: 0.7948 (tp30) cc_final: 0.6841 (tp30) REVERT: b 353 VAL cc_start: 0.7003 (OUTLIER) cc_final: 0.6375 (t) REVERT: b 356 TYR cc_start: 0.3275 (t80) cc_final: 0.2321 (t80) REVERT: b 357 TYR cc_start: 0.6051 (m-10) cc_final: 0.5638 (m-80) REVERT: b 379 CYS cc_start: 0.8635 (m) cc_final: 0.8328 (m) REVERT: b 419 ARG cc_start: 0.5692 (OUTLIER) cc_final: 0.5329 (pmt170) REVERT: c 15 TYR cc_start: 0.6463 (OUTLIER) cc_final: 0.6057 (t80) REVERT: c 47 ILE cc_start: 0.7801 (OUTLIER) cc_final: 0.7443 (mt) REVERT: c 48 GLN cc_start: 0.8646 (OUTLIER) cc_final: 0.8164 (mm-40) REVERT: c 77 LYS cc_start: 0.9096 (tppt) cc_final: 0.8866 (mmmt) REVERT: c 137 LYS cc_start: 0.8971 (mmtp) cc_final: 0.8452 (mmtm) REVERT: c 143 GLU cc_start: 0.8352 (tm-30) cc_final: 0.8144 (tm-30) REVERT: c 147 GLU cc_start: 0.8595 (mp0) cc_final: 0.8157 (mp0) REVERT: c 166 MET cc_start: 0.7081 (ttp) cc_final: 0.6766 (ttp) REVERT: c 171 LEU cc_start: 0.8584 (mt) cc_final: 0.8176 (mt) REVERT: c 226 TYR cc_start: 0.7438 (OUTLIER) cc_final: 0.6351 (p90) REVERT: c 233 TRP cc_start: 0.7202 (m-10) cc_final: 0.6802 (m-10) REVERT: c 251 LYS cc_start: 0.8195 (pttm) cc_final: 0.7793 (mmtt) REVERT: c 253 HIS cc_start: 0.8963 (p90) cc_final: 0.8279 (p-80) REVERT: c 272 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8670 (tp) REVERT: c 358 ASN cc_start: 0.8755 (m110) cc_final: 0.8295 (m110) REVERT: c 366 ILE cc_start: 0.9168 (mp) cc_final: 0.8896 (mp) REVERT: c 376 MET cc_start: 0.8301 (ttt) cc_final: 0.7824 (ttt) REVERT: c 381 THR cc_start: 0.8855 (m) cc_final: 0.8338 (p) REVERT: d 21 ASN cc_start: 0.8440 (t0) cc_final: 0.7823 (t0) REVERT: d 48 GLN cc_start: 0.8131 (tt0) cc_final: 0.7621 (tt0) REVERT: d 52 MET cc_start: 0.7320 (ttp) cc_final: 0.7118 (ttp) REVERT: d 56 LYS cc_start: 0.7226 (mtmt) cc_final: 0.6672 (mtmt) REVERT: d 65 MET cc_start: 0.7474 (ttm) cc_final: 0.7078 (tmm) REVERT: d 77 LYS cc_start: 0.9188 (mttt) cc_final: 0.8965 (ttmm) REVERT: d 82 HIS cc_start: 0.7405 (t-170) cc_final: 0.7084 (t-170) REVERT: d 95 HIS cc_start: 0.8372 (t-170) cc_final: 0.7964 (t-170) REVERT: d 102 GLN cc_start: 0.8507 (tm-30) cc_final: 0.7951 (tm-30) REVERT: d 119 ARG cc_start: 0.7039 (ptp-110) cc_final: 0.6737 (ptp-110) REVERT: d 129 GLU cc_start: 0.7435 (tt0) cc_final: 0.6956 (tt0) REVERT: d 130 PHE cc_start: 0.8849 (t80) cc_final: 0.8299 (t80) REVERT: d 143 GLU cc_start: 0.8296 (pt0) cc_final: 0.8083 (pt0) REVERT: d 242 ARG cc_start: 0.7302 (tmt90) cc_final: 0.6879 (tmt90) REVERT: d 248 PHE cc_start: 0.7367 (m-80) cc_final: 0.6943 (m-80) REVERT: d 270 GLU cc_start: 0.8383 (tp30) cc_final: 0.8122 (tp30) REVERT: d 272 LEU cc_start: 0.9010 (mm) cc_final: 0.8791 (mm) REVERT: d 278 ARG cc_start: 0.8956 (mmm160) cc_final: 0.8545 (mtp180) REVERT: d 293 THR cc_start: 0.8966 (t) cc_final: 0.8553 (p) REVERT: d 357 TYR cc_start: 0.1992 (OUTLIER) cc_final: 0.0055 (m-10) REVERT: d 376 MET cc_start: 0.8832 (mtm) cc_final: 0.8587 (mtm) REVERT: d 394 ILE cc_start: 0.6609 (mt) cc_final: 0.5863 (mt) REVERT: d 397 TYR cc_start: 0.7106 (OUTLIER) cc_final: 0.6520 (p90) REVERT: d 398 LYS cc_start: 0.8677 (mttt) cc_final: 0.8388 (mttt) REVERT: d 408 LEU cc_start: 0.8658 (mp) cc_final: 0.8434 (tt) REVERT: e 52 MET cc_start: 0.5772 (mmm) cc_final: 0.5314 (mmt) REVERT: e 64 TYR cc_start: 0.7796 (OUTLIER) cc_final: 0.7363 (t80) REVERT: e 68 MET cc_start: 0.2921 (mpp) cc_final: 0.2369 (tpp) REVERT: e 69 ASN cc_start: 0.7043 (t0) cc_final: 0.6660 (p0) REVERT: e 74 LYS cc_start: 0.6519 (mmmm) cc_final: 0.5901 (mmmm) REVERT: e 120 HIS cc_start: 0.7480 (m-70) cc_final: 0.7235 (m90) REVERT: e 147 GLU cc_start: 0.6914 (pp20) cc_final: 0.6329 (tm-30) REVERT: e 166 MET cc_start: 0.7033 (mmm) cc_final: 0.6663 (mmm) REVERT: e 168 GLN cc_start: 0.8326 (pm20) cc_final: 0.7624 (pm20) REVERT: e 203 ASP cc_start: 0.7917 (OUTLIER) cc_final: 0.6835 (p0) REVERT: e 256 PHE cc_start: 0.7934 (m-80) cc_final: 0.7705 (m-10) REVERT: e 310 ARG cc_start: 0.8288 (mmp80) cc_final: 0.8085 (mmp80) REVERT: e 324 GLU cc_start: 0.7467 (tt0) cc_final: 0.6833 (tt0) REVERT: e 325 TYR cc_start: 0.8232 (p90) cc_final: 0.7888 (p90) REVERT: e 344 ASN cc_start: 0.1930 (OUTLIER) cc_final: 0.0467 (p0) REVERT: e 371 CYS cc_start: 0.9083 (m) cc_final: 0.8763 (m) outliers start: 374 outliers final: 265 residues processed: 1861 average time/residue: 0.2570 time to fit residues: 781.7630 Evaluate side-chains 1862 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 298 poor density : 1564 time to evaluate : 1.377 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 22 CYS Chi-restraints excluded: chain 1 residue 23 LYS Chi-restraints excluded: chain 1 residue 93 VAL Chi-restraints excluded: chain 1 residue 95 PHE Chi-restraints excluded: chain 1 residue 96 CYS Chi-restraints excluded: chain 1 residue 160 TYR Chi-restraints excluded: chain 2 residue 57 VAL Chi-restraints excluded: chain 2 residue 71 SER Chi-restraints excluded: chain A residue 19 VAL Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 88 MET Chi-restraints excluded: chain A residue 112 GLU Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 177 LYS Chi-restraints excluded: chain A residue 183 HIS Chi-restraints excluded: chain A residue 234 PHE Chi-restraints excluded: chain A residue 244 TRP Chi-restraints excluded: chain A residue 270 GLU Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 294 THR Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 303 LYS Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 329 CYS Chi-restraints excluded: chain A residue 370 VAL Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 387 HIS Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain A residue 404 SER Chi-restraints excluded: chain A residue 408 TRP Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 421 PHE Chi-restraints excluded: chain A residue 422 ILE Chi-restraints excluded: chain A residue 424 LEU Chi-restraints excluded: chain B residue 7 MET Chi-restraints excluded: chain B residue 28 HIS Chi-restraints excluded: chain B residue 68 CYS Chi-restraints excluded: chain B residue 79 GLN Chi-restraints excluded: chain B residue 80 VAL Chi-restraints excluded: chain B residue 82 THR Chi-restraints excluded: chain B residue 85 TYR Chi-restraints excluded: chain B residue 144 SER Chi-restraints excluded: chain B residue 195 THR Chi-restraints excluded: chain B residue 235 THR Chi-restraints excluded: chain B residue 241 PHE Chi-restraints excluded: chain B residue 252 LEU Chi-restraints excluded: chain B residue 271 ASN Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 298 SER Chi-restraints excluded: chain B residue 306 GLU Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 391 TYR Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain C residue 10 LYS Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 20 GLU Chi-restraints excluded: chain C residue 49 CYS Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 80 VAL Chi-restraints excluded: chain C residue 102 GLN Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 185 VAL Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 236 GLN Chi-restraints excluded: chain C residue 239 SER Chi-restraints excluded: chain C residue 294 THR Chi-restraints excluded: chain C residue 297 VAL Chi-restraints excluded: chain C residue 319 VAL Chi-restraints excluded: chain C residue 337 VAL Chi-restraints excluded: chain C residue 344 ASP Chi-restraints excluded: chain C residue 373 SER Chi-restraints excluded: chain C residue 380 ASP Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 400 THR Chi-restraints excluded: chain C residue 418 THR Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 57 SER Chi-restraints excluded: chain D residue 132 MET Chi-restraints excluded: chain D residue 140 VAL Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 260 CYS Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 337 VAL Chi-restraints excluded: chain D residue 345 VAL Chi-restraints excluded: chain D residue 367 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain D residue 406 THR Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 13 ILE Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 42 THR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 47 ILE Chi-restraints excluded: chain E residue 61 LYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 93 TYR Chi-restraints excluded: chain E residue 98 THR Chi-restraints excluded: chain E residue 111 SER Chi-restraints excluded: chain E residue 137 TYR Chi-restraints excluded: chain E residue 142 TRP Chi-restraints excluded: chain E residue 159 ASP Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain E residue 203 ASP Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 218 THR Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain E residue 241 PHE Chi-restraints excluded: chain E residue 244 TRP Chi-restraints excluded: chain E residue 283 ILE Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 356 HIS Chi-restraints excluded: chain E residue 367 LYS Chi-restraints excluded: chain E residue 377 CYS Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 424 LEU Chi-restraints excluded: chain E residue 434 LEU Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 123 ASN Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 202 VAL Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 249 VAL Chi-restraints excluded: chain Q residue 118 LEU Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 166 VAL Chi-restraints excluded: chain Q residue 224 VAL Chi-restraints excluded: chain R residue 189 HIS Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 242 VAL Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 123 ASN Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain S residue 143 ILE Chi-restraints excluded: chain S residue 155 LYS Chi-restraints excluded: chain S residue 158 ILE Chi-restraints excluded: chain S residue 206 VAL Chi-restraints excluded: chain S residue 245 ASN Chi-restraints excluded: chain S residue 261 TRP Chi-restraints excluded: chain T residue 113 THR Chi-restraints excluded: chain T residue 123 ASN Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain T residue 129 VAL Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 137 LEU Chi-restraints excluded: chain T residue 142 ARG Chi-restraints excluded: chain T residue 178 THR Chi-restraints excluded: chain T residue 197 ASN Chi-restraints excluded: chain T residue 201 THR Chi-restraints excluded: chain T residue 204 ARG Chi-restraints excluded: chain T residue 220 LYS Chi-restraints excluded: chain T residue 254 THR Chi-restraints excluded: chain T residue 256 GLU Chi-restraints excluded: chain a residue 16 ILE Chi-restraints excluded: chain a residue 27 CYS Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 94 HIS Chi-restraints excluded: chain a residue 103 CYS Chi-restraints excluded: chain a residue 118 ASN Chi-restraints excluded: chain a residue 127 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 184 LYS Chi-restraints excluded: chain a residue 195 VAL Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 221 LYS Chi-restraints excluded: chain a residue 247 THR Chi-restraints excluded: chain a residue 254 VAL Chi-restraints excluded: chain a residue 272 LEU Chi-restraints excluded: chain a residue 273 VAL Chi-restraints excluded: chain a residue 299 SER Chi-restraints excluded: chain a residue 317 THR Chi-restraints excluded: chain a residue 329 ASN Chi-restraints excluded: chain a residue 335 VAL Chi-restraints excluded: chain a residue 336 TRP Chi-restraints excluded: chain a residue 346 HIS Chi-restraints excluded: chain a residue 357 TYR Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain a residue 377 VAL Chi-restraints excluded: chain a residue 404 GLN Chi-restraints excluded: chain b residue 16 ILE Chi-restraints excluded: chain b residue 27 CYS Chi-restraints excluded: chain b residue 41 HIS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 53 PHE Chi-restraints excluded: chain b residue 65 MET Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 114 HIS Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 139 ARG Chi-restraints excluded: chain b residue 189 VAL Chi-restraints excluded: chain b residue 191 SER Chi-restraints excluded: chain b residue 195 VAL Chi-restraints excluded: chain b residue 201 CYS Chi-restraints excluded: chain b residue 208 ILE Chi-restraints excluded: chain b residue 228 ILE Chi-restraints excluded: chain b residue 239 ARG Chi-restraints excluded: chain b residue 252 LEU Chi-restraints excluded: chain b residue 267 LEU Chi-restraints excluded: chain b residue 281 ILE Chi-restraints excluded: chain b residue 283 HIS Chi-restraints excluded: chain b residue 284 LEU Chi-restraints excluded: chain b residue 309 GLU Chi-restraints excluded: chain b residue 310 ARG Chi-restraints excluded: chain b residue 316 PHE Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 325 TYR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 368 LEU Chi-restraints excluded: chain b residue 377 VAL Chi-restraints excluded: chain b residue 419 ARG Chi-restraints excluded: chain c residue 15 TYR Chi-restraints excluded: chain c residue 22 CYS Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 48 GLN Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 72 THR Chi-restraints excluded: chain c residue 94 HIS Chi-restraints excluded: chain c residue 102 GLN Chi-restraints excluded: chain c residue 131 ARG Chi-restraints excluded: chain c residue 184 LYS Chi-restraints excluded: chain c residue 199 CYS Chi-restraints excluded: chain c residue 205 ARG Chi-restraints excluded: chain c residue 226 TYR Chi-restraints excluded: chain c residue 254 VAL Chi-restraints excluded: chain c residue 272 LEU Chi-restraints excluded: chain c residue 282 LEU Chi-restraints excluded: chain c residue 288 HIS Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 333 LYS Chi-restraints excluded: chain c residue 346 HIS Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 371 CYS Chi-restraints excluded: chain c residue 379 CYS Chi-restraints excluded: chain c residue 402 ASN Chi-restraints excluded: chain d residue 13 ARG Chi-restraints excluded: chain d residue 41 HIS Chi-restraints excluded: chain d residue 71 LYS Chi-restraints excluded: chain d residue 99 ILE Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 176 SER Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain d residue 199 CYS Chi-restraints excluded: chain d residue 220 VAL Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 247 THR Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 319 THR Chi-restraints excluded: chain d residue 348 TRP Chi-restraints excluded: chain d residue 357 TYR Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 382 SER Chi-restraints excluded: chain d residue 397 TYR Chi-restraints excluded: chain d residue 409 LEU Chi-restraints excluded: chain e residue 16 ILE Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 64 TYR Chi-restraints excluded: chain e residue 82 HIS Chi-restraints excluded: chain e residue 91 LEU Chi-restraints excluded: chain e residue 99 ILE Chi-restraints excluded: chain e residue 107 ASP Chi-restraints excluded: chain e residue 127 LYS Chi-restraints excluded: chain e residue 150 CYS Chi-restraints excluded: chain e residue 156 LYS Chi-restraints excluded: chain e residue 198 TYR Chi-restraints excluded: chain e residue 203 ASP Chi-restraints excluded: chain e residue 221 LYS Chi-restraints excluded: chain e residue 224 ARG Chi-restraints excluded: chain e residue 239 ARG Chi-restraints excluded: chain e residue 260 LYS Chi-restraints excluded: chain e residue 279 THR Chi-restraints excluded: chain e residue 294 THR Chi-restraints excluded: chain e residue 317 THR Chi-restraints excluded: chain e residue 321 GLU Chi-restraints excluded: chain e residue 326 THR Chi-restraints excluded: chain e residue 344 ASN Chi-restraints excluded: chain e residue 395 THR Chi-restraints excluded: chain e residue 397 TYR Chi-restraints excluded: chain e residue 409 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 522 optimal weight: 30.0000 chunk 345 optimal weight: 3.9990 chunk 409 optimal weight: 7.9990 chunk 407 optimal weight: 10.0000 chunk 334 optimal weight: 9.9990 chunk 377 optimal weight: 7.9990 chunk 210 optimal weight: 0.5980 chunk 187 optimal weight: 0.3980 chunk 265 optimal weight: 1.9990 chunk 108 optimal weight: 9.9990 chunk 105 optimal weight: 4.9990 overall best weight: 2.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** 2 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 ASN ** A 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 363 HIS C 118 HIS C 130 GLN C 328 ASN ** C 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 102 GLN D 118 HIS ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 363 HIS E 100 ASN E 130 GLN E 217 ASN E 219 ASN ** E 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 226 GLN E 363 HIS ** P 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 190 HIS S 176 GLN ** S 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 118 ASN ** b 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 21 ASN ** c 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 302 ASN ** c 330 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 162 HIS ** d 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 350 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 404 GLN ** e 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3964 r_free = 0.3964 target = 0.137588 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3560 r_free = 0.3560 target = 0.110734 restraints weight = 102928.120| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3613 r_free = 0.3613 target = 0.114256 restraints weight = 54603.912| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3648 r_free = 0.3648 target = 0.116541 restraints weight = 34285.026| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.118059 restraints weight = 24244.565| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 60)----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.119092 restraints weight = 18827.710| |-----------------------------------------------------------------------------| r_work (final): 0.3674 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7502 moved from start: 0.7038 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.092 44190 Z= 0.172 Angle : 0.808 18.105 60302 Z= 0.405 Chirality : 0.049 0.445 6762 Planarity : 0.006 0.103 7722 Dihedral : 7.846 65.280 6467 Min Nonbonded Distance : 2.303 Molprobity Statistics. All-atom Clashscore : 14.69 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.50 % Favored : 91.30 % Rotamer: Outliers : 7.65 % Allowed : 27.90 % Favored : 64.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.40 % 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: -1.98 (0.11), residues: 5497 helix: -0.32 (0.24), residues: 505 sheet: -0.71 (0.14), residues: 1320 loop : -1.78 (0.10), residues: 3672 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG P 222 TYR 0.031 0.002 TYR T 163 PHE 0.045 0.002 PHE E 81 TRP 0.046 0.002 TRP B 171 HIS 0.038 0.001 HIS E 356 Details of bonding type rmsd/Z covalent geometry : bond 0.00388 / 0.17 (44101) covalent geometry : angle 0.78318 / 0.40 (60112) SS BOND : bond 0.00485 / 0.35 ( 74) SS BOND : angle 2.14292 / 1.36 ( 148) hydrogen bonds : bond 0.03819 / 2.40 ( 1236) hydrogen bonds : angle 6.07260 / 4.16 ( 3048) Misc. bond : bond 0.00076 / 0.04 ( 1) link_BETA1-4 : bond 0.03465 / 1.63 ( 8) link_BETA1-4 : angle 7.71072 / 5.34 ( 24) link_NAG-ASN : bond 0.00731 / 0.49 ( 6) link_NAG-ASN : angle 4.69155 / 2.46 ( 18) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2004 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 361 poor density : 1643 time to evaluate : 1.510 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: 1 10 GLU cc_start: 0.7051 (pp20) cc_final: 0.5568 (pm20) REVERT: 1 28 THR cc_start: 0.7223 (t) cc_final: 0.6936 (p) REVERT: 1 57 THR cc_start: 0.7373 (m) cc_final: 0.7035 (p) REVERT: 1 69 THR cc_start: 0.7675 (m) cc_final: 0.7200 (p) REVERT: 1 73 ASP cc_start: 0.7178 (t70) cc_final: 0.6397 (p0) REVERT: 1 96 CYS cc_start: 0.3554 (OUTLIER) cc_final: 0.3084 (m) REVERT: 2 4 MET cc_start: 0.5836 (pmm) cc_final: 0.3643 (ptp) REVERT: 2 44 GLN cc_start: 0.8225 (tm-30) cc_final: 0.7731 (tm-30) REVERT: 2 138 VAL cc_start: -0.2198 (t) cc_final: -0.2496 (m) REVERT: A 9 ASN cc_start: 0.8545 (t0) cc_final: 0.7964 (t0) REVERT: A 24 TYR cc_start: 0.7823 (m-80) cc_final: 0.7597 (m-10) REVERT: A 85 TYR cc_start: 0.8127 (t80) cc_final: 0.7860 (t80) REVERT: A 97 ASP cc_start: 0.9240 (t0) cc_final: 0.8881 (t0) REVERT: A 120 LYS cc_start: 0.8484 (mtmm) cc_final: 0.7914 (mtpt) REVERT: A 130 GLN cc_start: 0.8181 (pt0) cc_final: 0.7704 (pt0) REVERT: A 152 GLU cc_start: 0.7318 (mt-10) cc_final: 0.6968 (mt-10) REVERT: A 177 LYS cc_start: 0.8219 (OUTLIER) cc_final: 0.8005 (ptmm) REVERT: A 184 GLU cc_start: 0.8324 (mp0) cc_final: 0.8078 (mp0) REVERT: A 288 PHE cc_start: 0.7980 (p90) cc_final: 0.7494 (p90) REVERT: A 303 LYS cc_start: 0.9119 (OUTLIER) cc_final: 0.8365 (tmmm) REVERT: A 367 LYS cc_start: 0.8977 (ptmt) cc_final: 0.8521 (ptmt) REVERT: A 369 GLN cc_start: 0.8117 (tt0) cc_final: 0.7539 (tp-100) REVERT: A 412 LYS cc_start: 0.8484 (tptp) cc_final: 0.7749 (tptp) REVERT: B 10 LYS cc_start: 0.8694 (tppt) cc_final: 0.8226 (tppt) REVERT: B 15 TYR cc_start: 0.8349 (t80) cc_final: 0.7986 (t80) REVERT: B 54 LYS cc_start: 0.9047 (ptpp) cc_final: 0.8580 (ptpp) REVERT: B 71 LYS cc_start: 0.8771 (mmmm) cc_final: 0.8212 (mmtm) REVERT: B 88 MET cc_start: 0.8566 (ttm) cc_final: 0.8226 (mtt) REVERT: B 123 LYS cc_start: 0.7688 (mtpp) cc_final: 0.7380 (mtpp) REVERT: B 143 ARG cc_start: 0.6770 (mtm180) cc_final: 0.6415 (mmm-85) REVERT: B 148 TYR cc_start: 0.8823 (m-10) cc_final: 0.8497 (m-80) REVERT: B 159 ASP cc_start: 0.8790 (p0) cc_final: 0.8050 (p0) REVERT: B 192 GLU cc_start: 0.3043 (tt0) cc_final: 0.2418 (mt-10) REVERT: B 209 SER cc_start: 0.8930 (m) cc_final: 0.8566 (p) REVERT: B 226 GLN cc_start: 0.7885 (mp10) cc_final: 0.7592 (mp10) REVERT: B 229 ILE cc_start: 0.8718 (mt) cc_final: 0.8480 (tp) REVERT: B 258 PHE cc_start: 0.8430 (m-10) cc_final: 0.8215 (m-10) REVERT: B 293 GLU cc_start: 0.7930 (mp0) cc_final: 0.7634 (mp0) REVERT: B 298 SER cc_start: 0.8831 (OUTLIER) cc_final: 0.8606 (p) REVERT: B 301 GLU cc_start: 0.8619 (tp30) cc_final: 0.7636 (tm-30) REVERT: B 385 LYS cc_start: 0.8424 (mppt) cc_final: 0.7763 (ptpp) REVERT: B 414 LEU cc_start: 0.8707 (mt) cc_final: 0.8439 (mt) REVERT: C 10 LYS cc_start: 0.8303 (OUTLIER) cc_final: 0.7692 (mppt) REVERT: C 103 MET cc_start: 0.7390 (tmm) cc_final: 0.7063 (ttp) REVERT: C 105 GLU cc_start: 0.7932 (pm20) cc_final: 0.7439 (pt0) REVERT: C 109 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7295 (mm-30) REVERT: C 123 LYS cc_start: 0.8615 (tptp) cc_final: 0.8295 (ttmm) REVERT: C 128 THR cc_start: 0.7899 (p) cc_final: 0.7660 (t) REVERT: C 132 MET cc_start: 0.8351 (tpp) cc_final: 0.7923 (tmm) REVERT: C 143 ARG cc_start: 0.6457 (ttm170) cc_final: 0.5623 (mmt90) REVERT: C 157 ILE cc_start: 0.3539 (OUTLIER) cc_final: 0.2576 (mm) REVERT: C 161 LYS cc_start: 0.8419 (ttmm) cc_final: 0.7879 (ttmm) REVERT: C 163 ILE cc_start: 0.8763 (mt) cc_final: 0.8516 (mm) REVERT: C 177 LYS cc_start: 0.8577 (mttt) cc_final: 0.8074 (mtpt) REVERT: C 187 ASN cc_start: 0.8938 (t0) cc_final: 0.8508 (t0) REVERT: C 205 GLN cc_start: 0.8242 (mt0) cc_final: 0.7743 (mt0) REVERT: C 217 ASN cc_start: 0.9114 (t0) cc_final: 0.8817 (t0) REVERT: C 218 THR cc_start: 0.9153 (OUTLIER) cc_final: 0.8611 (p) REVERT: C 219 ASN cc_start: 0.9269 (t0) cc_final: 0.8871 (t0) REVERT: C 282 ASP cc_start: 0.6170 (p0) cc_final: 0.5664 (p0) REVERT: C 299 ASP cc_start: 0.8012 (t0) cc_final: 0.7270 (t0) REVERT: C 301 GLU cc_start: 0.7555 (tp30) cc_final: 0.6790 (tp30) REVERT: C 303 LYS cc_start: 0.8178 (ptpp) cc_final: 0.7710 (ptpp) REVERT: C 306 GLU cc_start: 0.7897 (tm-30) cc_final: 0.7323 (mt-10) REVERT: C 322 LYS cc_start: 0.8460 (mmtm) cc_final: 0.7978 (mmtm) REVERT: C 325 LYS cc_start: 0.8744 (ttpp) cc_final: 0.8187 (ttpp) REVERT: C 341 LYS cc_start: 0.8803 (tttp) cc_final: 0.8589 (tttp) REVERT: C 369 GLN cc_start: 0.8641 (mp10) cc_final: 0.8363 (mt0) REVERT: C 380 ASP cc_start: 0.8032 (OUTLIER) cc_final: 0.6943 (m-30) REVERT: C 409 SER cc_start: 0.9304 (t) cc_final: 0.9095 (p) REVERT: D 7 MET cc_start: 0.8047 (ppp) cc_final: 0.7650 (ppp) REVERT: D 10 LYS cc_start: 0.8770 (mttt) cc_final: 0.8372 (mttt) REVERT: D 18 LEU cc_start: 0.7821 (mt) cc_final: 0.7602 (mm) REVERT: D 32 GLN cc_start: 0.8398 (tp40) cc_final: 0.7922 (tp40) REVERT: D 71 LYS cc_start: 0.8653 (mttt) cc_final: 0.8235 (mmtm) REVERT: D 85 TYR cc_start: 0.8344 (t80) cc_final: 0.7997 (t80) REVERT: D 88 MET cc_start: 0.8519 (mtm) cc_final: 0.8297 (mtm) REVERT: D 99 GLU cc_start: 0.8456 (mp0) cc_final: 0.8022 (pt0) REVERT: D 110 ARG cc_start: 0.8292 (mtm110) cc_final: 0.8051 (mtm110) REVERT: D 112 GLU cc_start: 0.8539 (mt-10) cc_final: 0.8336 (tt0) REVERT: D 159 ASP cc_start: 0.7950 (t0) cc_final: 0.7658 (t0) REVERT: D 175 ASP cc_start: 0.8210 (t0) cc_final: 0.7777 (t0) REVERT: D 186 TYR cc_start: 0.8449 (m-80) cc_final: 0.8019 (m-80) REVERT: D 189 ASP cc_start: 0.8767 (t70) cc_final: 0.8566 (t0) REVERT: D 195 THR cc_start: 0.8287 (OUTLIER) cc_final: 0.7901 (p) REVERT: D 197 LYS cc_start: 0.8607 (mtpt) cc_final: 0.8187 (mtpt) REVERT: D 205 GLN cc_start: 0.8462 (mt0) cc_final: 0.7781 (mt0) REVERT: D 213 ASP cc_start: 0.8205 (t0) cc_final: 0.7912 (t70) REVERT: D 217 ASN cc_start: 0.8455 (t0) cc_final: 0.8070 (t0) REVERT: D 218 THR cc_start: 0.8924 (p) cc_final: 0.8366 (t) REVERT: D 247 ASP cc_start: 0.7162 (p0) cc_final: 0.6670 (p0) REVERT: D 254 ASP cc_start: 0.8700 (m-30) cc_final: 0.8485 (m-30) REVERT: D 303 LYS cc_start: 0.8684 (ttpt) cc_final: 0.8262 (ttpt) REVERT: D 318 THR cc_start: 0.7986 (p) cc_final: 0.7000 (p) REVERT: D 342 GLU cc_start: 0.8056 (tp30) cc_final: 0.7804 (tp30) REVERT: D 347 LEU cc_start: 0.9202 (mp) cc_final: 0.8798 (tt) REVERT: D 373 SER cc_start: 0.8750 (t) cc_final: 0.8232 (p) REVERT: D 406 THR cc_start: -0.0292 (OUTLIER) cc_final: -0.0564 (p) REVERT: E 9 ASN cc_start: 0.8304 (t0) cc_final: 0.7637 (t0) REVERT: E 43 ASN cc_start: 0.8512 (t0) cc_final: 0.8170 (t0) REVERT: E 48 THR cc_start: 0.8186 (t) cc_final: 0.7975 (p) REVERT: E 54 LYS cc_start: 0.8361 (tppt) cc_final: 0.8034 (tppt) REVERT: E 81 PHE cc_start: 0.7525 (t80) cc_final: 0.7199 (t80) REVERT: E 88 MET cc_start: 0.7964 (mmt) cc_final: 0.7737 (mmt) REVERT: E 105 GLU cc_start: 0.7762 (pt0) cc_final: 0.7462 (pt0) REVERT: E 107 TYR cc_start: 0.7847 (p90) cc_final: 0.7630 (p90) REVERT: E 120 LYS cc_start: 0.7995 (mttt) cc_final: 0.7595 (mttp) REVERT: E 174 PHE cc_start: 0.8209 (m-80) cc_final: 0.7673 (m-80) REVERT: E 186 TYR cc_start: 0.7659 (m-10) cc_final: 0.7379 (m-10) REVERT: E 197 LYS cc_start: 0.8228 (mmmt) cc_final: 0.7557 (mmmt) REVERT: E 200 SER cc_start: 0.8346 (OUTLIER) cc_final: 0.8050 (p) REVERT: E 203 ASP cc_start: 0.7093 (OUTLIER) cc_final: 0.6329 (m-30) REVERT: E 204 LEU cc_start: 0.8921 (tt) cc_final: 0.8664 (tt) REVERT: E 215 TYR cc_start: 0.7214 (t80) cc_final: 0.6840 (t80) REVERT: E 217 ASN cc_start: 0.7848 (m-40) cc_final: 0.7031 (m-40) REVERT: E 221 LYS cc_start: 0.7029 (ttpp) cc_final: 0.6765 (ttpp) REVERT: E 235 THR cc_start: 0.8083 (t) cc_final: 0.7304 (p) REVERT: E 254 ASP cc_start: 0.8347 (m-30) cc_final: 0.7938 (m-30) REVERT: E 270 GLU cc_start: 0.7746 (mt-10) cc_final: 0.7471 (mt-10) REVERT: E 367 LYS cc_start: 0.7040 (OUTLIER) cc_final: 0.6679 (ttpp) REVERT: E 412 LYS cc_start: 0.8108 (mmmt) cc_final: 0.7619 (mptt) REVERT: P 134 PHE cc_start: 0.7931 (m-80) cc_final: 0.7553 (m-80) REVERT: P 186 TYR cc_start: 0.7391 (m-80) cc_final: 0.7005 (m-80) REVERT: P 214 ARG cc_start: 0.7686 (mmm-85) cc_final: 0.7324 (mmm-85) REVERT: P 222 ARG cc_start: 0.7408 (mtm110) cc_final: 0.7029 (ttp-110) REVERT: P 223 VAL cc_start: 0.8490 (t) cc_final: 0.8215 (t) REVERT: P 245 ASN cc_start: 0.8714 (t0) cc_final: 0.8447 (p0) REVERT: P 246 GLN cc_start: 0.9343 (pp30) cc_final: 0.9077 (pp30) REVERT: Q 135 LYS cc_start: 0.8139 (tttt) cc_final: 0.7919 (tttt) REVERT: Q 155 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.8352 (ttpp) REVERT: Q 163 TYR cc_start: 0.6905 (p90) cc_final: 0.6551 (p90) REVERT: Q 200 PHE cc_start: 0.7301 (m-80) cc_final: 0.7063 (m-80) REVERT: R 117 MET cc_start: 0.8198 (OUTLIER) cc_final: 0.7819 (mmm) REVERT: R 134 PHE cc_start: 0.8523 (m-80) cc_final: 0.8259 (m-80) REVERT: R 160 ASP cc_start: 0.7448 (t0) cc_final: 0.7002 (t0) REVERT: R 168 GLN cc_start: 0.8801 (mp10) cc_final: 0.7490 (tm-30) REVERT: R 171 LYS cc_start: 0.9088 (ttpt) cc_final: 0.8713 (ttpt) REVERT: R 252 LYS cc_start: 0.8342 (ptmt) cc_final: 0.7703 (ptmt) REVERT: S 104 MET cc_start: 0.6874 (OUTLIER) cc_final: 0.6472 (ptt) REVERT: S 112 LYS cc_start: 0.9272 (mmmt) cc_final: 0.8969 (mmmt) REVERT: S 114 PHE cc_start: 0.8598 (m-80) cc_final: 0.8272 (m-80) REVERT: S 135 LYS cc_start: 0.8922 (tttt) cc_final: 0.8423 (ttpp) REVERT: S 199 ARG cc_start: 0.6956 (mmm160) cc_final: 0.6692 (mmt180) REVERT: S 212 SER cc_start: 0.7746 (m) cc_final: 0.5930 (p) REVERT: S 228 LEU cc_start: 0.7544 (mm) cc_final: 0.7302 (mm) REVERT: S 261 TRP cc_start: 0.3199 (OUTLIER) cc_final: 0.0085 (m-90) REVERT: T 106 MET cc_start: 0.7748 (ttm) cc_final: 0.7440 (ttm) REVERT: T 125 TYR cc_start: 0.8062 (m-80) cc_final: 0.7072 (m-80) REVERT: T 129 VAL cc_start: 0.7893 (OUTLIER) cc_final: 0.7548 (m) REVERT: T 155 LYS cc_start: 0.8689 (mmmm) cc_final: 0.8340 (tptp) REVERT: T 160 ASP cc_start: 0.8144 (t0) cc_final: 0.7553 (t0) REVERT: T 188 TRP cc_start: 0.8139 (p90) cc_final: 0.7893 (p90) REVERT: T 204 ARG cc_start: 0.8244 (OUTLIER) cc_final: 0.7858 (ttp80) REVERT: a 35 GLU cc_start: 0.8322 (tm-30) cc_final: 0.7758 (tm-30) REVERT: a 48 GLN cc_start: 0.8127 (tt0) cc_final: 0.7775 (tt0) REVERT: a 64 TYR cc_start: 0.8122 (m-80) cc_final: 0.7596 (m-80) REVERT: a 80 ASN cc_start: 0.8326 (t0) cc_final: 0.7933 (t0) REVERT: a 100 LEU cc_start: 0.8536 (tt) cc_final: 0.8294 (tp) REVERT: a 147 GLU cc_start: 0.8227 (pt0) cc_final: 0.8002 (pt0) REVERT: a 194 GLN cc_start: 0.8464 (mp10) cc_final: 0.7789 (mm-40) REVERT: a 219 ASP cc_start: 0.7643 (t70) cc_final: 0.6188 (t70) REVERT: a 222 GLN cc_start: 0.8401 (mt0) cc_final: 0.7620 (mt0) REVERT: a 297 LEU cc_start: 0.8829 (mt) cc_final: 0.8570 (mt) REVERT: a 357 TYR cc_start: 0.1932 (OUTLIER) cc_final: 0.0620 (m-80) REVERT: a 376 MET cc_start: 0.8364 (mmm) cc_final: 0.7977 (mmm) REVERT: b 48 GLN cc_start: 0.8324 (tt0) cc_final: 0.7546 (tt0) REVERT: b 49 THR cc_start: 0.8549 (OUTLIER) cc_final: 0.8101 (p) REVERT: b 120 HIS cc_start: 0.6907 (m-70) cc_final: 0.6408 (m-70) REVERT: b 136 GLU cc_start: 0.7440 (mt-10) cc_final: 0.7202 (mt-10) REVERT: b 139 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.8018 (ttm110) REVERT: b 143 GLU cc_start: 0.8331 (pt0) cc_final: 0.7947 (pt0) REVERT: b 166 MET cc_start: 0.6947 (ppp) cc_final: 0.6586 (ppp) REVERT: b 167 HIS cc_start: 0.7264 (p90) cc_final: 0.6383 (p90) REVERT: b 230 ASN cc_start: 0.8082 (t0) cc_final: 0.7810 (t0) REVERT: b 231 LYS cc_start: 0.8458 (mmtp) cc_final: 0.8212 (mmtp) REVERT: b 232 LYS cc_start: 0.8658 (mttm) cc_final: 0.8309 (mtpp) REVERT: b 239 ARG cc_start: 0.7578 (OUTLIER) cc_final: 0.7306 (mpt-90) REVERT: b 242 ARG cc_start: 0.7019 (tmt170) cc_final: 0.6704 (tpt170) REVERT: b 253 HIS cc_start: 0.8656 (m-70) cc_final: 0.8414 (m170) REVERT: b 267 LEU cc_start: 0.9295 (OUTLIER) cc_final: 0.9086 (tp) REVERT: b 270 GLU cc_start: 0.8300 (mm-30) cc_final: 0.7942 (tp30) REVERT: b 276 LYS cc_start: 0.8839 (ptmt) cc_final: 0.8494 (ptmt) REVERT: b 284 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8347 (pp) REVERT: b 299 SER cc_start: 0.8873 (m) cc_final: 0.8523 (p) REVERT: b 306 GLN cc_start: 0.8535 (pm20) cc_final: 0.8101 (pm20) REVERT: b 321 GLU cc_start: 0.7881 (tp30) cc_final: 0.6813 (tp30) REVERT: b 353 VAL cc_start: 0.7057 (OUTLIER) cc_final: 0.6304 (t) REVERT: b 357 TYR cc_start: 0.5960 (m-10) cc_final: 0.5510 (m-80) REVERT: b 379 CYS cc_start: 0.8611 (m) cc_final: 0.8275 (m) REVERT: b 390 ARG cc_start: 0.8086 (OUTLIER) cc_final: 0.7691 (ppt90) REVERT: c 15 TYR cc_start: 0.6240 (OUTLIER) cc_final: 0.5937 (t80) REVERT: c 34 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7668 (tt0) REVERT: c 47 ILE cc_start: 0.8298 (OUTLIER) cc_final: 0.7827 (mt) REVERT: c 52 MET cc_start: 0.6996 (mtt) cc_final: 0.5973 (mpp) REVERT: c 74 LYS cc_start: 0.9381 (tmmt) cc_final: 0.8910 (ttpp) REVERT: c 171 LEU cc_start: 0.8584 (mt) cc_final: 0.8262 (mt) REVERT: c 226 TYR cc_start: 0.7404 (OUTLIER) cc_final: 0.6374 (p90) REVERT: c 233 TRP cc_start: 0.7059 (m-10) cc_final: 0.6525 (m-10) REVERT: c 242 ARG cc_start: 0.8234 (ttt180) cc_final: 0.8013 (ttt180) REVERT: c 251 LYS cc_start: 0.8260 (pttm) cc_final: 0.7849 (mmtt) REVERT: c 253 HIS cc_start: 0.8954 (p90) cc_final: 0.8313 (p-80) REVERT: c 272 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8624 (tp) REVERT: c 339 GLU cc_start: 0.6948 (pt0) cc_final: 0.6722 (pt0) REVERT: c 358 ASN cc_start: 0.8792 (m110) cc_final: 0.8269 (m110) REVERT: c 366 ILE cc_start: 0.9201 (OUTLIER) cc_final: 0.8917 (mp) REVERT: c 376 MET cc_start: 0.8268 (ttt) cc_final: 0.7960 (ttt) REVERT: c 377 VAL cc_start: 0.8996 (t) cc_final: 0.8697 (p) REVERT: c 381 THR cc_start: 0.8890 (m) cc_final: 0.8374 (p) REVERT: d 21 ASN cc_start: 0.8596 (t0) cc_final: 0.8011 (t0) REVERT: d 45 ILE cc_start: 0.8711 (mm) cc_final: 0.8456 (mm) REVERT: d 48 GLN cc_start: 0.8210 (tt0) cc_final: 0.7648 (tt0) REVERT: d 56 LYS cc_start: 0.7369 (mtmt) cc_final: 0.6975 (mtmt) REVERT: d 65 MET cc_start: 0.7367 (ttm) cc_final: 0.6988 (tmm) REVERT: d 77 LYS cc_start: 0.9199 (mttt) cc_final: 0.8978 (ttmm) REVERT: d 82 HIS cc_start: 0.7303 (t-170) cc_final: 0.6926 (t-170) REVERT: d 95 HIS cc_start: 0.8338 (t-170) cc_final: 0.8076 (t-170) REVERT: d 102 GLN cc_start: 0.8513 (tm-30) cc_final: 0.7983 (tm-30) REVERT: d 107 ASP cc_start: 0.8050 (m-30) cc_final: 0.7256 (m-30) REVERT: d 129 GLU cc_start: 0.7438 (tt0) cc_final: 0.6982 (tt0) REVERT: d 184 LYS cc_start: 0.8389 (mmmt) cc_final: 0.7785 (ptmm) REVERT: d 219 ASP cc_start: 0.8276 (m-30) cc_final: 0.7768 (p0) REVERT: d 242 ARG cc_start: 0.7272 (tmt90) cc_final: 0.6821 (tmt90) REVERT: d 248 PHE cc_start: 0.7236 (m-80) cc_final: 0.6912 (m-80) REVERT: d 278 ARG cc_start: 0.8815 (mmm160) cc_final: 0.8324 (mtp85) REVERT: d 287 ASP cc_start: 0.7991 (t70) cc_final: 0.7575 (t70) REVERT: d 325 TYR cc_start: 0.6220 (m-80) cc_final: 0.5858 (m-80) REVERT: d 351 GLU cc_start: 0.8258 (mm-30) cc_final: 0.7913 (mm-30) REVERT: d 357 TYR cc_start: 0.2056 (OUTLIER) cc_final: -0.0043 (m-10) REVERT: d 376 MET cc_start: 0.8762 (mtm) cc_final: 0.8527 (mtm) REVERT: d 394 ILE cc_start: 0.6523 (mt) cc_final: 0.5873 (mt) REVERT: d 397 TYR cc_start: 0.6891 (OUTLIER) cc_final: 0.6456 (p90) REVERT: d 398 LYS cc_start: 0.8645 (mttt) cc_final: 0.8282 (mttt) REVERT: d 408 LEU cc_start: 0.8655 (mp) cc_final: 0.8421 (tt) REVERT: e 64 TYR cc_start: 0.7725 (OUTLIER) cc_final: 0.7287 (t80) REVERT: e 68 MET cc_start: 0.2859 (mpp) cc_final: 0.2290 (tpp) REVERT: e 69 ASN cc_start: 0.7083 (t0) cc_final: 0.6730 (p0) REVERT: e 74 LYS cc_start: 0.6454 (mmmm) cc_final: 0.5880 (mmmm) REVERT: e 91 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8634 (pp) REVERT: e 147 GLU cc_start: 0.6924 (pp20) cc_final: 0.6663 (pp20) REVERT: e 151 ASN cc_start: 0.7350 (m-40) cc_final: 0.6705 (p0) REVERT: e 162 HIS cc_start: 0.6492 (OUTLIER) cc_final: 0.6000 (t-90) REVERT: e 168 GLN cc_start: 0.8408 (pm20) cc_final: 0.7976 (pm20) REVERT: e 203 ASP cc_start: 0.7820 (OUTLIER) cc_final: 0.6775 (p0) REVERT: e 283 HIS cc_start: 0.6219 (t-90) cc_final: 0.5586 (t-90) REVERT: e 302 ASN cc_start: 0.8921 (p0) cc_final: 0.8563 (p0) REVERT: e 324 GLU cc_start: 0.7425 (tt0) cc_final: 0.6754 (tt0) REVERT: e 325 TYR cc_start: 0.8332 (p90) cc_final: 0.7823 (p90) REVERT: e 344 ASN cc_start: 0.2067 (OUTLIER) cc_final: 0.0285 (p0) REVERT: e 371 CYS cc_start: 0.9078 (m) cc_final: 0.8506 (p) outliers start: 361 outliers final: 260 residues processed: 1831 average time/residue: 0.2542 time to fit residues: 758.4586 Evaluate side-chains 1893 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 301 poor density : 1592 time to evaluate : 1.587 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 22 CYS Chi-restraints excluded: chain 1 residue 23 LYS Chi-restraints excluded: chain 1 residue 93 VAL Chi-restraints excluded: chain 1 residue 95 PHE Chi-restraints excluded: chain 1 residue 96 CYS Chi-restraints excluded: chain 1 residue 160 TYR Chi-restraints excluded: chain 1 residue 199 VAL Chi-restraints excluded: chain 2 residue 3 VAL Chi-restraints excluded: chain 2 residue 57 VAL Chi-restraints excluded: chain 2 residue 71 SER Chi-restraints excluded: chain A residue 19 VAL Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 80 VAL Chi-restraints excluded: chain A residue 88 MET Chi-restraints excluded: chain A residue 112 GLU Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 177 LYS Chi-restraints excluded: chain A residue 183 HIS Chi-restraints excluded: chain A residue 234 PHE Chi-restraints excluded: chain A residue 235 THR Chi-restraints excluded: chain A residue 244 TRP Chi-restraints excluded: chain A residue 270 GLU Chi-restraints excluded: chain A residue 274 VAL Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 303 LYS Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 329 CYS Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 370 VAL Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 387 HIS Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain A residue 408 TRP Chi-restraints excluded: chain A residue 421 PHE Chi-restraints excluded: chain A residue 424 LEU Chi-restraints excluded: chain B residue 7 MET Chi-restraints excluded: chain B residue 28 HIS Chi-restraints excluded: chain B residue 68 CYS Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 80 VAL Chi-restraints excluded: chain B residue 82 THR Chi-restraints excluded: chain B residue 85 TYR Chi-restraints excluded: chain B residue 103 MET Chi-restraints excluded: chain B residue 235 THR Chi-restraints excluded: chain B residue 241 PHE Chi-restraints excluded: chain B residue 253 ASN Chi-restraints excluded: chain B residue 271 ASN Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 298 SER Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain B residue 406 THR Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 434 LEU Chi-restraints excluded: chain C residue 10 LYS Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 20 GLU Chi-restraints excluded: chain C residue 49 CYS Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 185 VAL Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 218 THR Chi-restraints excluded: chain C residue 294 THR Chi-restraints excluded: chain C residue 297 VAL Chi-restraints excluded: chain C residue 319 VAL Chi-restraints excluded: chain C residue 344 ASP Chi-restraints excluded: chain C residue 367 LYS Chi-restraints excluded: chain C residue 373 SER Chi-restraints excluded: chain C residue 380 ASP Chi-restraints excluded: chain C residue 400 THR Chi-restraints excluded: chain C residue 418 THR Chi-restraints excluded: chain C residue 432 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 42 THR Chi-restraints excluded: chain D residue 57 SER Chi-restraints excluded: chain D residue 102 GLN Chi-restraints excluded: chain D residue 132 MET Chi-restraints excluded: chain D residue 140 VAL Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 260 CYS Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 337 VAL Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 367 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain D residue 406 THR Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 13 ILE Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 42 THR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 61 LYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 93 TYR Chi-restraints excluded: chain E residue 98 THR Chi-restraints excluded: chain E residue 100 ASN Chi-restraints excluded: chain E residue 111 SER Chi-restraints excluded: chain E residue 137 TYR Chi-restraints excluded: chain E residue 142 TRP Chi-restraints excluded: chain E residue 149 VAL Chi-restraints excluded: chain E residue 159 ASP Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain E residue 203 ASP Chi-restraints excluded: chain E residue 206 SER Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 218 THR Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain E residue 244 TRP Chi-restraints excluded: chain E residue 283 ILE Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 367 LYS Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 377 CYS Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 424 LEU Chi-restraints excluded: chain E residue 434 LEU Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 123 ASN Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 155 LYS Chi-restraints excluded: chain P residue 202 VAL Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 249 VAL Chi-restraints excluded: chain Q residue 116 ILE Chi-restraints excluded: chain Q residue 118 LEU Chi-restraints excluded: chain Q residue 122 VAL Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 166 VAL Chi-restraints excluded: chain Q residue 224 VAL Chi-restraints excluded: chain R residue 117 MET Chi-restraints excluded: chain R residue 189 HIS Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 231 VAL Chi-restraints excluded: chain R residue 242 VAL Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 123 ASN Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain S residue 155 LYS Chi-restraints excluded: chain S residue 158 ILE Chi-restraints excluded: chain S residue 176 GLN Chi-restraints excluded: chain S residue 206 VAL Chi-restraints excluded: chain S residue 223 VAL Chi-restraints excluded: chain S residue 245 ASN Chi-restraints excluded: chain S residue 261 TRP Chi-restraints excluded: chain T residue 113 THR Chi-restraints excluded: chain T residue 123 ASN Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain T residue 129 VAL Chi-restraints excluded: chain T residue 178 THR Chi-restraints excluded: chain T residue 193 VAL Chi-restraints excluded: chain T residue 197 ASN Chi-restraints excluded: chain T residue 201 THR Chi-restraints excluded: chain T residue 204 ARG Chi-restraints excluded: chain T residue 220 LYS Chi-restraints excluded: chain T residue 254 THR Chi-restraints excluded: chain T residue 256 GLU Chi-restraints excluded: chain a residue 3 ASP Chi-restraints excluded: chain a residue 15 TYR Chi-restraints excluded: chain a residue 16 ILE Chi-restraints excluded: chain a residue 27 CYS Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 45 ILE Chi-restraints excluded: chain a residue 94 HIS Chi-restraints excluded: chain a residue 103 CYS Chi-restraints excluded: chain a residue 118 ASN Chi-restraints excluded: chain a residue 127 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 184 LYS Chi-restraints excluded: chain a residue 195 VAL Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 221 LYS Chi-restraints excluded: chain a residue 247 THR Chi-restraints excluded: chain a residue 273 VAL Chi-restraints excluded: chain a residue 299 SER Chi-restraints excluded: chain a residue 317 THR Chi-restraints excluded: chain a residue 329 ASN Chi-restraints excluded: chain a residue 335 VAL Chi-restraints excluded: chain a residue 336 TRP Chi-restraints excluded: chain a residue 346 HIS Chi-restraints excluded: chain a residue 357 TYR Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain a residue 404 GLN Chi-restraints excluded: chain b residue 16 ILE Chi-restraints excluded: chain b residue 27 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 53 PHE Chi-restraints excluded: chain b residue 65 MET Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 114 HIS Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 139 ARG Chi-restraints excluded: chain b residue 156 LYS Chi-restraints excluded: chain b residue 189 VAL Chi-restraints excluded: chain b residue 191 SER Chi-restraints excluded: chain b residue 195 VAL Chi-restraints excluded: chain b residue 201 CYS Chi-restraints excluded: chain b residue 208 ILE Chi-restraints excluded: chain b residue 239 ARG Chi-restraints excluded: chain b residue 251 LYS Chi-restraints excluded: chain b residue 252 LEU Chi-restraints excluded: chain b residue 267 LEU Chi-restraints excluded: chain b residue 281 ILE Chi-restraints excluded: chain b residue 283 HIS Chi-restraints excluded: chain b residue 284 LEU Chi-restraints excluded: chain b residue 309 GLU Chi-restraints excluded: chain b residue 310 ARG Chi-restraints excluded: chain b residue 316 PHE Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 325 TYR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 368 LEU Chi-restraints excluded: chain b residue 377 VAL Chi-restraints excluded: chain b residue 390 ARG Chi-restraints excluded: chain c residue 15 TYR Chi-restraints excluded: chain c residue 28 ASP Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 94 HIS Chi-restraints excluded: chain c residue 131 ARG Chi-restraints excluded: chain c residue 147 GLU Chi-restraints excluded: chain c residue 184 LYS Chi-restraints excluded: chain c residue 199 CYS Chi-restraints excluded: chain c residue 205 ARG Chi-restraints excluded: chain c residue 226 TYR Chi-restraints excluded: chain c residue 272 LEU Chi-restraints excluded: chain c residue 282 LEU Chi-restraints excluded: chain c residue 288 HIS Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 333 LYS Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 366 ILE Chi-restraints excluded: chain c residue 371 CYS Chi-restraints excluded: chain c residue 379 CYS Chi-restraints excluded: chain c residue 395 THR Chi-restraints excluded: chain c residue 402 ASN Chi-restraints excluded: chain d residue 13 ARG Chi-restraints excluded: chain d residue 41 HIS Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 71 LYS Chi-restraints excluded: chain d residue 90 SER Chi-restraints excluded: chain d residue 99 ILE Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 176 SER Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain d residue 199 CYS Chi-restraints excluded: chain d residue 220 VAL Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 247 THR Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 319 THR Chi-restraints excluded: chain d residue 348 TRP Chi-restraints excluded: chain d residue 357 TYR Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 397 TYR Chi-restraints excluded: chain d residue 409 LEU Chi-restraints excluded: chain e residue 16 ILE Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 64 TYR Chi-restraints excluded: chain e residue 82 HIS Chi-restraints excluded: chain e residue 91 LEU Chi-restraints excluded: chain e residue 114 HIS Chi-restraints excluded: chain e residue 127 LYS Chi-restraints excluded: chain e residue 156 LYS Chi-restraints excluded: chain e residue 162 HIS Chi-restraints excluded: chain e residue 198 TYR Chi-restraints excluded: chain e residue 203 ASP Chi-restraints excluded: chain e residue 221 LYS Chi-restraints excluded: chain e residue 224 ARG Chi-restraints excluded: chain e residue 239 ARG Chi-restraints excluded: chain e residue 260 LYS Chi-restraints excluded: chain e residue 279 THR Chi-restraints excluded: chain e residue 294 THR Chi-restraints excluded: chain e residue 317 THR Chi-restraints excluded: chain e residue 321 GLU Chi-restraints excluded: chain e residue 326 THR Chi-restraints excluded: chain e residue 344 ASN Chi-restraints excluded: chain e residue 395 THR Chi-restraints excluded: chain e residue 397 TYR Chi-restraints excluded: chain e residue 409 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 37 optimal weight: 7.9990 chunk 252 optimal weight: 0.7980 chunk 537 optimal weight: 6.9990 chunk 62 optimal weight: 7.9990 chunk 215 optimal weight: 9.9990 chunk 503 optimal weight: 3.9990 chunk 368 optimal weight: 2.9990 chunk 164 optimal weight: 0.9980 chunk 480 optimal weight: 8.9990 chunk 172 optimal weight: 4.9990 chunk 158 optimal weight: 0.9980 overall best weight: 1.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... 1 84 ASN ** 2 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 ASN ** B 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 102 GLN ** C 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 231 HIS C 328 ASN D 28 HIS D 118 HIS D 130 GLN D 187 ASN ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 343 ASN D 363 HIS ** E 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 219 ASN ** E 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 226 GLN E 363 HIS ** E 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 123 ASN ** S 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 181 HIS ** b 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 73 GLN c 302 ASN d 167 HIS ** d 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 350 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 391 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 = 0.3967 r_free = 0.3967 target = 0.137966 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3565 r_free = 0.3565 target = 0.111325 restraints weight = 102206.182| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.114835 restraints weight = 54073.448| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.117125 restraints weight = 33908.429| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 54)----------------| | r_work = 0.3675 r_free = 0.3675 target = 0.118646 restraints weight = 23919.386| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3690 r_free = 0.3690 target = 0.119658 restraints weight = 18507.812| |-----------------------------------------------------------------------------| r_work (final): 0.3675 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7501 moved from start: 0.7355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 44190 Z= 0.160 Angle : 0.812 18.058 60302 Z= 0.404 Chirality : 0.049 0.439 6762 Planarity : 0.006 0.103 7722 Dihedral : 7.715 68.293 6465 Min Nonbonded Distance : 2.323 Molprobity Statistics. All-atom Clashscore : 14.63 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.86 % Favored : 90.94 % Rotamer: Outliers : 6.80 % Allowed : 29.72 % Favored : 63.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.40 % 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: -1.95 (0.11), residues: 5497 helix: -0.33 (0.24), residues: 508 sheet: -0.69 (0.14), residues: 1332 loop : -1.76 (0.10), residues: 3657 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG R 236 TYR 0.027 0.002 TYR T 163 PHE 0.048 0.002 PHE A 437 TRP 0.048 0.002 TRP B 171 HIS 0.010 0.001 HIS C 231 Details of bonding type rmsd/Z covalent geometry : bond 0.00364 / 0.16 (44101) covalent geometry : angle 0.78835 / 0.40 (60112) SS BOND : bond 0.00518 / 0.33 ( 74) SS BOND : angle 1.96554 / 1.24 ( 148) hydrogen bonds : bond 0.03698 / 2.32 ( 1236) hydrogen bonds : angle 5.97944 / 4.10 ( 3048) Misc. bond : bond 0.00056 / 0.03 ( 1) link_BETA1-4 : bond 0.03466 / 1.64 ( 8) link_BETA1-4 : angle 7.69125 / 5.31 ( 24) link_NAG-ASN : bond 0.00748 / 0.52 ( 6) link_NAG-ASN : angle 4.70528 / 2.47 ( 18) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1955 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 321 poor density : 1634 time to evaluate : 1.519 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: 1 10 GLU cc_start: 0.6973 (pp20) cc_final: 0.5419 (pm20) REVERT: 1 28 THR cc_start: 0.7271 (t) cc_final: 0.7028 (p) REVERT: 1 57 THR cc_start: 0.7355 (m) cc_final: 0.6974 (p) REVERT: 1 73 ASP cc_start: 0.7239 (t70) cc_final: 0.6412 (p0) REVERT: 1 96 CYS cc_start: 0.4036 (OUTLIER) cc_final: 0.3553 (m) REVERT: 2 41 TRP cc_start: 0.6062 (m100) cc_final: 0.5199 (m100) REVERT: 2 44 GLN cc_start: 0.8271 (tm-30) cc_final: 0.7828 (tm-30) REVERT: 2 138 VAL cc_start: -0.2195 (t) cc_final: -0.2490 (m) REVERT: A 9 ASN cc_start: 0.8414 (t0) cc_final: 0.7758 (t0) REVERT: A 32 GLN cc_start: 0.7997 (tt0) cc_final: 0.7767 (tt0) REVERT: A 97 ASP cc_start: 0.9180 (t0) cc_final: 0.8818 (t0) REVERT: A 120 LYS cc_start: 0.8468 (mtmm) cc_final: 0.8168 (mtpt) REVERT: A 130 GLN cc_start: 0.8230 (pt0) cc_final: 0.7815 (pt0) REVERT: A 132 MET cc_start: 0.8648 (tpp) cc_final: 0.8305 (tpp) REVERT: A 152 GLU cc_start: 0.7338 (mt-10) cc_final: 0.6914 (mt-10) REVERT: A 177 LYS cc_start: 0.8211 (OUTLIER) cc_final: 0.8000 (ptmm) REVERT: A 187 ASN cc_start: 0.8297 (m-40) cc_final: 0.8010 (m-40) REVERT: A 215 TYR cc_start: 0.5128 (m-80) cc_final: 0.4787 (m-80) REVERT: A 270 GLU cc_start: 0.7669 (OUTLIER) cc_final: 0.6821 (tm-30) REVERT: A 271 ASN cc_start: 0.8566 (m-40) cc_final: 0.8043 (m-40) REVERT: A 288 PHE cc_start: 0.7903 (p90) cc_final: 0.7441 (p90) REVERT: A 303 LYS cc_start: 0.9088 (OUTLIER) cc_final: 0.8336 (tmmm) REVERT: A 367 LYS cc_start: 0.8959 (ptmt) cc_final: 0.8498 (ptmt) REVERT: A 412 LYS cc_start: 0.8459 (tptp) cc_final: 0.7727 (tptp) REVERT: B 10 LYS cc_start: 0.8603 (tppt) cc_final: 0.8131 (tppt) REVERT: B 15 TYR cc_start: 0.8512 (t80) cc_final: 0.8077 (t80) REVERT: B 54 LYS cc_start: 0.8942 (ptpp) cc_final: 0.8549 (ptpp) REVERT: B 71 LYS cc_start: 0.8846 (mmmm) cc_final: 0.8194 (mmtm) REVERT: B 102 GLN cc_start: 0.8213 (tm-30) cc_final: 0.7835 (tm-30) REVERT: B 123 LYS cc_start: 0.7727 (mtpp) cc_final: 0.7382 (mtpp) REVERT: B 130 GLN cc_start: 0.7973 (mm110) cc_final: 0.7630 (mm-40) REVERT: B 147 VAL cc_start: 0.9065 (m) cc_final: 0.8517 (p) REVERT: B 159 ASP cc_start: 0.8774 (p0) cc_final: 0.8035 (p0) REVERT: B 192 GLU cc_start: 0.3217 (tt0) cc_final: 0.2443 (mt-10) REVERT: B 205 GLN cc_start: 0.7821 (mt0) cc_final: 0.7191 (mt0) REVERT: B 209 SER cc_start: 0.9003 (m) cc_final: 0.8634 (p) REVERT: B 226 GLN cc_start: 0.7882 (mp10) cc_final: 0.7586 (mp10) REVERT: B 229 ILE cc_start: 0.8770 (mt) cc_final: 0.8463 (tp) REVERT: B 293 GLU cc_start: 0.7954 (mp0) cc_final: 0.7661 (mp0) REVERT: B 298 SER cc_start: 0.8902 (OUTLIER) cc_final: 0.8655 (p) REVERT: B 385 LYS cc_start: 0.8408 (mppt) cc_final: 0.7741 (ptpp) REVERT: B 414 LEU cc_start: 0.8795 (mt) cc_final: 0.8495 (mt) REVERT: C 10 LYS cc_start: 0.8295 (mppt) cc_final: 0.7655 (mppt) REVERT: C 45 GLU cc_start: 0.8643 (mm-30) cc_final: 0.8338 (mm-30) REVERT: C 79 GLN cc_start: 0.8430 (tp-100) cc_final: 0.7853 (tm-30) REVERT: C 99 GLU cc_start: 0.7745 (tp30) cc_final: 0.7384 (tp30) REVERT: C 103 MET cc_start: 0.6992 (tmm) cc_final: 0.6781 (ttp) REVERT: C 105 GLU cc_start: 0.7965 (pm20) cc_final: 0.7593 (pt0) REVERT: C 109 GLU cc_start: 0.7581 (OUTLIER) cc_final: 0.7314 (mm-30) REVERT: C 123 LYS cc_start: 0.8581 (tptp) cc_final: 0.8293 (ttmm) REVERT: C 128 THR cc_start: 0.8033 (p) cc_final: 0.7773 (t) REVERT: C 143 ARG cc_start: 0.6318 (ttm170) cc_final: 0.5733 (mtt-85) REVERT: C 161 LYS cc_start: 0.8443 (ttmm) cc_final: 0.8124 (ttmm) REVERT: C 163 ILE cc_start: 0.8797 (mt) cc_final: 0.8523 (mm) REVERT: C 184 GLU cc_start: 0.7336 (pt0) cc_final: 0.6792 (pt0) REVERT: C 187 ASN cc_start: 0.8880 (t0) cc_final: 0.8562 (t0) REVERT: C 205 GLN cc_start: 0.8240 (mt0) cc_final: 0.8019 (mm-40) REVERT: C 217 ASN cc_start: 0.9077 (t0) cc_final: 0.8789 (t0) REVERT: C 219 ASN cc_start: 0.9272 (t0) cc_final: 0.8908 (t0) REVERT: C 224 ARG cc_start: 0.8724 (ttt90) cc_final: 0.8058 (ttt90) REVERT: C 242 GLU cc_start: 0.8825 (mm-30) cc_final: 0.8476 (mm-30) REVERT: C 248 LYS cc_start: 0.8620 (ptpt) cc_final: 0.8308 (pttt) REVERT: C 271 ASN cc_start: 0.8182 (m-40) cc_final: 0.7798 (t0) REVERT: C 299 ASP cc_start: 0.7980 (t0) cc_final: 0.7269 (t0) REVERT: C 301 GLU cc_start: 0.7655 (tp30) cc_final: 0.7194 (tp30) REVERT: C 303 LYS cc_start: 0.8243 (ptpp) cc_final: 0.7649 (ptpp) REVERT: C 306 GLU cc_start: 0.7880 (tm-30) cc_final: 0.7419 (mt-10) REVERT: C 322 LYS cc_start: 0.8539 (mmtm) cc_final: 0.8092 (mmtm) REVERT: C 325 LYS cc_start: 0.8708 (ttpp) cc_final: 0.8134 (ttpp) REVERT: C 380 ASP cc_start: 0.8145 (OUTLIER) cc_final: 0.7038 (m-30) REVERT: C 409 SER cc_start: 0.9300 (t) cc_final: 0.9084 (p) REVERT: D 7 MET cc_start: 0.8176 (ppp) cc_final: 0.7875 (ppp) REVERT: D 10 LYS cc_start: 0.8799 (mttt) cc_final: 0.8539 (mttt) REVERT: D 15 TYR cc_start: 0.8181 (t80) cc_final: 0.7948 (t80) REVERT: D 16 LYS cc_start: 0.8737 (ptpt) cc_final: 0.8375 (mtmt) REVERT: D 37 ARG cc_start: 0.7594 (mtm110) cc_final: 0.6925 (mtm-85) REVERT: D 71 LYS cc_start: 0.8649 (mttt) cc_final: 0.8396 (mmtm) REVERT: D 88 MET cc_start: 0.8492 (mtm) cc_final: 0.8262 (mtm) REVERT: D 110 ARG cc_start: 0.8281 (mtm110) cc_final: 0.8037 (mtp-110) REVERT: D 112 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8230 (tt0) REVERT: D 159 ASP cc_start: 0.7900 (t0) cc_final: 0.7502 (t0) REVERT: D 161 LYS cc_start: 0.7196 (mmmt) cc_final: 0.6634 (tppt) REVERT: D 175 ASP cc_start: 0.8184 (t0) cc_final: 0.7650 (t0) REVERT: D 177 LYS cc_start: 0.8563 (ptmt) cc_final: 0.8302 (tttp) REVERT: D 186 TYR cc_start: 0.8595 (m-80) cc_final: 0.8176 (m-80) REVERT: D 192 GLU cc_start: 0.8001 (mm-30) cc_final: 0.7678 (mm-30) REVERT: D 195 THR cc_start: 0.8291 (OUTLIER) cc_final: 0.7946 (p) REVERT: D 197 LYS cc_start: 0.8611 (mtpt) cc_final: 0.8190 (mtpt) REVERT: D 217 ASN cc_start: 0.8455 (t0) cc_final: 0.8040 (t0) REVERT: D 218 THR cc_start: 0.8954 (p) cc_final: 0.8385 (t) REVERT: D 247 ASP cc_start: 0.7346 (p0) cc_final: 0.6816 (p0) REVERT: D 290 ARG cc_start: 0.8303 (tpp80) cc_final: 0.8022 (tpp80) REVERT: D 303 LYS cc_start: 0.8762 (ttpt) cc_final: 0.8352 (ttpt) REVERT: D 318 THR cc_start: 0.8046 (p) cc_final: 0.7052 (p) REVERT: D 342 GLU cc_start: 0.8039 (tp30) cc_final: 0.7585 (tp30) REVERT: D 347 LEU cc_start: 0.9081 (mp) cc_final: 0.8694 (tt) REVERT: D 373 SER cc_start: 0.8814 (t) cc_final: 0.8271 (p) REVERT: E 9 ASN cc_start: 0.8317 (t0) cc_final: 0.7603 (t0) REVERT: E 43 ASN cc_start: 0.8515 (t0) cc_final: 0.8269 (t0) REVERT: E 54 LYS cc_start: 0.8342 (tppt) cc_final: 0.8034 (tppt) REVERT: E 81 PHE cc_start: 0.7451 (t80) cc_final: 0.7208 (t80) REVERT: E 88 MET cc_start: 0.7937 (mmt) cc_final: 0.7728 (mmt) REVERT: E 105 GLU cc_start: 0.7794 (pt0) cc_final: 0.7478 (pt0) REVERT: E 107 TYR cc_start: 0.7889 (p90) cc_final: 0.7678 (p90) REVERT: E 120 LYS cc_start: 0.8078 (mttt) cc_final: 0.7670 (mttp) REVERT: E 143 ARG cc_start: 0.7812 (mmt90) cc_final: 0.7476 (mmt90) REVERT: E 171 TRP cc_start: 0.8329 (t60) cc_final: 0.7207 (t60) REVERT: E 174 PHE cc_start: 0.8233 (m-80) cc_final: 0.7641 (m-80) REVERT: E 186 TYR cc_start: 0.7566 (m-10) cc_final: 0.7330 (m-10) REVERT: E 195 THR cc_start: 0.8975 (OUTLIER) cc_final: 0.8728 (p) REVERT: E 197 LYS cc_start: 0.8250 (mmmt) cc_final: 0.7606 (mmmt) REVERT: E 200 SER cc_start: 0.8469 (p) cc_final: 0.8108 (p) REVERT: E 203 ASP cc_start: 0.7057 (OUTLIER) cc_final: 0.6219 (m-30) REVERT: E 215 TYR cc_start: 0.7381 (t80) cc_final: 0.6729 (t80) REVERT: E 217 ASN cc_start: 0.8021 (m-40) cc_final: 0.7046 (m-40) REVERT: E 221 LYS cc_start: 0.6789 (ttpp) cc_final: 0.6504 (ttpp) REVERT: E 235 THR cc_start: 0.8027 (t) cc_final: 0.7214 (p) REVERT: E 258 PHE cc_start: 0.8070 (m-10) cc_final: 0.7329 (m-10) REVERT: E 270 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7392 (mt-10) REVERT: E 341 LYS cc_start: 0.9333 (ttpt) cc_final: 0.8795 (ttpp) REVERT: E 347 LEU cc_start: 0.8578 (pt) cc_final: 0.8131 (pt) REVERT: P 134 PHE cc_start: 0.7948 (m-80) cc_final: 0.7538 (m-80) REVERT: P 186 TYR cc_start: 0.7315 (m-80) cc_final: 0.6887 (m-80) REVERT: P 211 ASP cc_start: 0.7845 (t0) cc_final: 0.7580 (t0) REVERT: P 214 ARG cc_start: 0.7682 (mmm-85) cc_final: 0.7278 (mmm-85) REVERT: P 222 ARG cc_start: 0.7483 (mtm110) cc_final: 0.7105 (ttp-110) REVERT: P 223 VAL cc_start: 0.8507 (t) cc_final: 0.8230 (t) REVERT: Q 163 TYR cc_start: 0.7106 (p90) cc_final: 0.6725 (p90) REVERT: Q 200 PHE cc_start: 0.7350 (m-80) cc_final: 0.7106 (m-80) REVERT: R 117 MET cc_start: 0.8103 (OUTLIER) cc_final: 0.7822 (mmm) REVERT: R 134 PHE cc_start: 0.8495 (m-80) cc_final: 0.8290 (m-80) REVERT: R 160 ASP cc_start: 0.7438 (t0) cc_final: 0.6993 (t0) REVERT: R 162 GLU cc_start: 0.7993 (mt-10) cc_final: 0.7752 (mt-10) REVERT: R 168 GLN cc_start: 0.8814 (mp10) cc_final: 0.7563 (tm-30) REVERT: R 171 LYS cc_start: 0.9071 (ttpt) cc_final: 0.8690 (ttpt) REVERT: R 214 ARG cc_start: 0.8894 (mmt-90) cc_final: 0.8493 (mmt180) REVERT: S 104 MET cc_start: 0.6787 (OUTLIER) cc_final: 0.6555 (ptt) REVERT: S 112 LYS cc_start: 0.9260 (mmmt) cc_final: 0.8967 (mmmt) REVERT: S 114 PHE cc_start: 0.8616 (m-80) cc_final: 0.8292 (m-80) REVERT: S 135 LYS cc_start: 0.8961 (tttt) cc_final: 0.8422 (ttpp) REVERT: S 199 ARG cc_start: 0.6790 (mmm160) cc_final: 0.6530 (mmt180) REVERT: S 212 SER cc_start: 0.7811 (m) cc_final: 0.5938 (p) REVERT: S 214 ARG cc_start: 0.8315 (mmt180) cc_final: 0.7931 (mmt180) REVERT: S 228 LEU cc_start: 0.7484 (mm) cc_final: 0.7207 (mm) REVERT: S 244 TRP cc_start: 0.8135 (m-90) cc_final: 0.7728 (m-90) REVERT: S 247 LYS cc_start: 0.8667 (mttt) cc_final: 0.8435 (mttt) REVERT: S 261 TRP cc_start: 0.3100 (OUTLIER) cc_final: -0.0027 (m-90) REVERT: T 106 MET cc_start: 0.7709 (ttm) cc_final: 0.7388 (ttm) REVERT: T 125 TYR cc_start: 0.8029 (m-80) cc_final: 0.7043 (m-80) REVERT: T 129 VAL cc_start: 0.7781 (OUTLIER) cc_final: 0.7548 (m) REVERT: T 160 ASP cc_start: 0.8079 (t0) cc_final: 0.7562 (t0) REVERT: T 188 TRP cc_start: 0.8108 (p90) cc_final: 0.7880 (p90) REVERT: T 204 ARG cc_start: 0.8290 (OUTLIER) cc_final: 0.7964 (ttp80) REVERT: T 216 ILE cc_start: 0.8301 (mm) cc_final: 0.8074 (mp) REVERT: a 35 GLU cc_start: 0.8269 (tm-30) cc_final: 0.8027 (tm-30) REVERT: a 48 GLN cc_start: 0.8122 (tt0) cc_final: 0.7724 (tt0) REVERT: a 52 MET cc_start: 0.6208 (mpp) cc_final: 0.5951 (mpp) REVERT: a 64 TYR cc_start: 0.7929 (m-80) cc_final: 0.7365 (m-80) REVERT: a 80 ASN cc_start: 0.8289 (t0) cc_final: 0.7910 (t0) REVERT: a 100 LEU cc_start: 0.8494 (tt) cc_final: 0.8270 (tp) REVERT: a 118 ASN cc_start: 0.8681 (OUTLIER) cc_final: 0.8392 (p0) REVERT: a 147 GLU cc_start: 0.8207 (pt0) cc_final: 0.7892 (pt0) REVERT: a 151 ASN cc_start: 0.8867 (m110) cc_final: 0.7767 (m110) REVERT: a 194 GLN cc_start: 0.8413 (mp10) cc_final: 0.7786 (mm-40) REVERT: a 219 ASP cc_start: 0.7681 (t70) cc_final: 0.6293 (t70) REVERT: a 222 GLN cc_start: 0.8390 (mt0) cc_final: 0.7546 (mt0) REVERT: a 233 TRP cc_start: 0.7468 (m-10) cc_final: 0.7162 (m-10) REVERT: a 262 LYS cc_start: 0.8582 (mtpp) cc_final: 0.8197 (mtpp) REVERT: a 297 LEU cc_start: 0.8949 (mt) cc_final: 0.8722 (mt) REVERT: a 302 ASN cc_start: 0.9024 (m-40) cc_final: 0.8723 (m110) REVERT: a 340 SER cc_start: 0.8243 (t) cc_final: 0.8025 (p) REVERT: a 357 TYR cc_start: 0.1855 (OUTLIER) cc_final: 0.0504 (m-80) REVERT: a 376 MET cc_start: 0.8331 (mmm) cc_final: 0.7953 (mmm) REVERT: b 48 GLN cc_start: 0.8371 (tt0) cc_final: 0.7571 (tt0) REVERT: b 49 THR cc_start: 0.8558 (OUTLIER) cc_final: 0.8093 (p) REVERT: b 120 HIS cc_start: 0.6999 (m-70) cc_final: 0.6501 (m-70) REVERT: b 127 LYS cc_start: 0.8977 (mttt) cc_final: 0.8707 (tttt) REVERT: b 136 GLU cc_start: 0.7458 (mt-10) cc_final: 0.7207 (mt-10) REVERT: b 139 ARG cc_start: 0.8284 (OUTLIER) cc_final: 0.8024 (ttm110) REVERT: b 143 GLU cc_start: 0.8308 (pt0) cc_final: 0.7960 (pt0) REVERT: b 166 MET cc_start: 0.7098 (OUTLIER) cc_final: 0.6554 (ppp) REVERT: b 167 HIS cc_start: 0.7209 (p90) cc_final: 0.6260 (p90) REVERT: b 197 TYR cc_start: 0.4823 (t80) cc_final: 0.4593 (m-80) REVERT: b 230 ASN cc_start: 0.8264 (t0) cc_final: 0.8041 (t0) REVERT: b 232 LYS cc_start: 0.8581 (mttm) cc_final: 0.8103 (mtpp) REVERT: b 239 ARG cc_start: 0.7608 (OUTLIER) cc_final: 0.7261 (mpt-90) REVERT: b 267 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.8663 (tt) REVERT: b 270 GLU cc_start: 0.8279 (mm-30) cc_final: 0.7882 (tp30) REVERT: b 276 LYS cc_start: 0.8864 (ptmt) cc_final: 0.8545 (ptmt) REVERT: b 284 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.7979 (pp) REVERT: b 299 SER cc_start: 0.8869 (m) cc_final: 0.8401 (p) REVERT: b 306 GLN cc_start: 0.8509 (pm20) cc_final: 0.8041 (pm20) REVERT: b 321 GLU cc_start: 0.7809 (tp30) cc_final: 0.6824 (tp30) REVERT: b 327 TRP cc_start: 0.8932 (t-100) cc_final: 0.8433 (t-100) REVERT: b 353 VAL cc_start: 0.7168 (OUTLIER) cc_final: 0.6343 (t) REVERT: b 357 TYR cc_start: 0.5919 (m-10) cc_final: 0.5492 (m-80) REVERT: b 379 CYS cc_start: 0.8559 (m) cc_final: 0.8231 (m) REVERT: b 390 ARG cc_start: 0.8057 (OUTLIER) cc_final: 0.7687 (ppt90) REVERT: c 15 TYR cc_start: 0.6253 (OUTLIER) cc_final: 0.5942 (t80) REVERT: c 52 MET cc_start: 0.7334 (mtt) cc_final: 0.5947 (mpp) REVERT: c 137 LYS cc_start: 0.8968 (mmtp) cc_final: 0.8555 (mmtm) REVERT: c 139 ARG cc_start: 0.8145 (mmt90) cc_final: 0.7836 (mtt90) REVERT: c 226 TYR cc_start: 0.7392 (OUTLIER) cc_final: 0.6541 (p90) REVERT: c 233 TRP cc_start: 0.6947 (m-10) cc_final: 0.6456 (m-10) REVERT: c 242 ARG cc_start: 0.8235 (ttt180) cc_final: 0.7978 (ttt180) REVERT: c 251 LYS cc_start: 0.8308 (pttm) cc_final: 0.7823 (mmtt) REVERT: c 253 HIS cc_start: 0.8949 (p90) cc_final: 0.8324 (p-80) REVERT: c 366 ILE cc_start: 0.9194 (OUTLIER) cc_final: 0.8922 (mp) REVERT: c 374 ILE cc_start: 0.8969 (pt) cc_final: 0.8730 (pt) REVERT: c 376 MET cc_start: 0.8284 (ttt) cc_final: 0.7961 (ttt) REVERT: c 377 VAL cc_start: 0.8998 (t) cc_final: 0.8711 (p) REVERT: c 381 THR cc_start: 0.8913 (m) cc_final: 0.8413 (p) REVERT: d 45 ILE cc_start: 0.8691 (mm) cc_final: 0.8451 (mm) REVERT: d 48 GLN cc_start: 0.8215 (tt0) cc_final: 0.7675 (tt0) REVERT: d 56 LYS cc_start: 0.7381 (mtmt) cc_final: 0.7015 (mtmt) REVERT: d 65 MET cc_start: 0.7430 (ttm) cc_final: 0.6989 (tmm) REVERT: d 77 LYS cc_start: 0.9211 (mttt) cc_final: 0.8946 (ttmm) REVERT: d 82 HIS cc_start: 0.7285 (t-170) cc_final: 0.6898 (t-170) REVERT: d 95 HIS cc_start: 0.8373 (t-170) cc_final: 0.8072 (t-170) REVERT: d 102 GLN cc_start: 0.8496 (tm-30) cc_final: 0.7934 (tm-30) REVERT: d 107 ASP cc_start: 0.8075 (m-30) cc_final: 0.7261 (m-30) REVERT: d 119 ARG cc_start: 0.7080 (ptp-110) cc_final: 0.6853 (ptp-110) REVERT: d 129 GLU cc_start: 0.7474 (tt0) cc_final: 0.6999 (tt0) REVERT: d 219 ASP cc_start: 0.8184 (m-30) cc_final: 0.7600 (p0) REVERT: d 242 ARG cc_start: 0.7369 (tmt90) cc_final: 0.6844 (tmt90) REVERT: d 248 PHE cc_start: 0.7130 (m-80) cc_final: 0.6805 (m-80) REVERT: d 278 ARG cc_start: 0.8683 (mmm160) cc_final: 0.8180 (mtp85) REVERT: d 287 ASP cc_start: 0.7974 (t70) cc_final: 0.7508 (t70) REVERT: d 333 LYS cc_start: 0.8524 (mttt) cc_final: 0.8244 (mttt) REVERT: d 351 GLU cc_start: 0.8247 (mm-30) cc_final: 0.7897 (mm-30) REVERT: d 353 VAL cc_start: 0.8260 (p) cc_final: 0.7997 (m) REVERT: d 357 TYR cc_start: 0.2019 (OUTLIER) cc_final: 0.0007 (m-10) REVERT: d 376 MET cc_start: 0.8750 (mtm) cc_final: 0.8499 (mtm) REVERT: d 394 ILE cc_start: 0.6450 (mt) cc_final: 0.5826 (mt) REVERT: d 397 TYR cc_start: 0.6826 (OUTLIER) cc_final: 0.6342 (p90) REVERT: d 398 LYS cc_start: 0.8695 (mttt) cc_final: 0.8320 (mttt) REVERT: d 408 LEU cc_start: 0.8609 (mp) cc_final: 0.8405 (tt) REVERT: e 52 MET cc_start: 0.5604 (mmm) cc_final: 0.5247 (mmt) REVERT: e 64 TYR cc_start: 0.7692 (OUTLIER) cc_final: 0.7318 (t80) REVERT: e 68 MET cc_start: 0.2485 (mpp) cc_final: 0.1905 (tpp) REVERT: e 74 LYS cc_start: 0.6337 (mmmm) cc_final: 0.5786 (mmmm) REVERT: e 91 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8690 (pp) REVERT: e 147 GLU cc_start: 0.7059 (pp20) cc_final: 0.6774 (pp20) REVERT: e 151 ASN cc_start: 0.7383 (m-40) cc_final: 0.6727 (p0) REVERT: e 168 GLN cc_start: 0.8449 (pm20) cc_final: 0.8071 (pm20) REVERT: e 203 ASP cc_start: 0.7766 (OUTLIER) cc_final: 0.6678 (p0) REVERT: e 283 HIS cc_start: 0.6116 (t-90) cc_final: 0.5585 (t-90) REVERT: e 324 GLU cc_start: 0.7481 (tt0) cc_final: 0.6883 (tt0) REVERT: e 325 TYR cc_start: 0.8234 (p90) cc_final: 0.7669 (p90) REVERT: e 333 LYS cc_start: 0.8188 (tptt) cc_final: 0.7977 (tptt) REVERT: e 344 ASN cc_start: 0.2218 (OUTLIER) cc_final: 0.0500 (p0) REVERT: e 371 CYS cc_start: 0.9086 (m) cc_final: 0.8662 (p) outliers start: 321 outliers final: 243 residues processed: 1792 average time/residue: 0.2637 time to fit residues: 769.7554 Evaluate side-chains 1866 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 277 poor density : 1589 time to evaluate : 1.609 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 22 CYS Chi-restraints excluded: chain 1 residue 93 VAL Chi-restraints excluded: chain 1 residue 95 PHE Chi-restraints excluded: chain 1 residue 96 CYS Chi-restraints excluded: chain 1 residue 160 TYR Chi-restraints excluded: chain 1 residue 199 VAL Chi-restraints excluded: chain 2 residue 3 VAL Chi-restraints excluded: chain 2 residue 39 LEU Chi-restraints excluded: chain 2 residue 57 VAL Chi-restraints excluded: chain 2 residue 71 SER Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 88 MET Chi-restraints excluded: chain A residue 112 GLU Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 177 LYS Chi-restraints excluded: chain A residue 183 HIS Chi-restraints excluded: chain A residue 195 THR Chi-restraints excluded: chain A residue 234 PHE Chi-restraints excluded: chain A residue 235 THR Chi-restraints excluded: chain A residue 244 TRP Chi-restraints excluded: chain A residue 270 GLU Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 303 LYS Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 329 CYS Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 343 ASN Chi-restraints excluded: chain A residue 370 VAL Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 387 HIS Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain A residue 404 SER Chi-restraints excluded: chain A residue 408 TRP Chi-restraints excluded: chain A residue 421 PHE Chi-restraints excluded: chain A residue 422 ILE Chi-restraints excluded: chain B residue 7 MET Chi-restraints excluded: chain B residue 28 HIS Chi-restraints excluded: chain B residue 68 CYS Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 82 THR Chi-restraints excluded: chain B residue 85 TYR Chi-restraints excluded: chain B residue 89 TRP Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 241 PHE Chi-restraints excluded: chain B residue 253 ASN Chi-restraints excluded: chain B residue 271 ASN Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 298 SER Chi-restraints excluded: chain B residue 306 GLU Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 434 LEU Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 20 GLU Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 49 CYS Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 80 VAL Chi-restraints excluded: chain C residue 102 GLN Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 125 HIS Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 185 VAL Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 221 LYS Chi-restraints excluded: chain C residue 264 LEU Chi-restraints excluded: chain C residue 294 THR Chi-restraints excluded: chain C residue 297 VAL Chi-restraints excluded: chain C residue 319 VAL Chi-restraints excluded: chain C residue 380 ASP Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 400 THR Chi-restraints excluded: chain C residue 418 THR Chi-restraints excluded: chain C residue 421 PHE Chi-restraints excluded: chain C residue 432 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 42 THR Chi-restraints excluded: chain D residue 132 MET Chi-restraints excluded: chain D residue 140 VAL Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 337 VAL Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 367 LYS Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 13 ILE Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 42 THR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 61 LYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 100 ASN Chi-restraints excluded: chain E residue 111 SER Chi-restraints excluded: chain E residue 137 TYR Chi-restraints excluded: chain E residue 142 TRP Chi-restraints excluded: chain E residue 149 VAL Chi-restraints excluded: chain E residue 159 ASP Chi-restraints excluded: chain E residue 195 THR Chi-restraints excluded: chain E residue 203 ASP Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 218 THR Chi-restraints excluded: chain E residue 244 TRP Chi-restraints excluded: chain E residue 283 ILE Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 346 THR Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 377 CYS Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 424 LEU Chi-restraints excluded: chain E residue 434 LEU Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 123 ASN Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 155 LYS Chi-restraints excluded: chain P residue 202 VAL Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 247 LYS Chi-restraints excluded: chain P residue 249 VAL Chi-restraints excluded: chain Q residue 116 ILE Chi-restraints excluded: chain Q residue 118 LEU Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 166 VAL Chi-restraints excluded: chain Q residue 224 VAL Chi-restraints excluded: chain Q residue 250 THR Chi-restraints excluded: chain R residue 117 MET Chi-restraints excluded: chain R residue 189 HIS Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 231 VAL Chi-restraints excluded: chain R residue 242 VAL Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 123 ASN Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain S residue 155 LYS Chi-restraints excluded: chain S residue 158 ILE Chi-restraints excluded: chain S residue 261 TRP Chi-restraints excluded: chain T residue 113 THR Chi-restraints excluded: chain T residue 123 ASN Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain T residue 129 VAL Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 163 TYR Chi-restraints excluded: chain T residue 178 THR Chi-restraints excluded: chain T residue 193 VAL Chi-restraints excluded: chain T residue 197 ASN Chi-restraints excluded: chain T residue 201 THR Chi-restraints excluded: chain T residue 204 ARG Chi-restraints excluded: chain T residue 252 LYS Chi-restraints excluded: chain T residue 254 THR Chi-restraints excluded: chain T residue 256 GLU Chi-restraints excluded: chain a residue 3 ASP Chi-restraints excluded: chain a residue 15 TYR Chi-restraints excluded: chain a residue 16 ILE Chi-restraints excluded: chain a residue 27 CYS Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 44 VAL Chi-restraints excluded: chain a residue 94 HIS Chi-restraints excluded: chain a residue 103 CYS Chi-restraints excluded: chain a residue 118 ASN Chi-restraints excluded: chain a residue 127 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 184 LYS Chi-restraints excluded: chain a residue 195 VAL Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 221 LYS Chi-restraints excluded: chain a residue 273 VAL Chi-restraints excluded: chain a residue 299 SER Chi-restraints excluded: chain a residue 317 THR Chi-restraints excluded: chain a residue 326 THR Chi-restraints excluded: chain a residue 329 ASN Chi-restraints excluded: chain a residue 336 TRP Chi-restraints excluded: chain a residue 346 HIS Chi-restraints excluded: chain a residue 357 TYR Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain b residue 16 ILE Chi-restraints excluded: chain b residue 27 CYS Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 53 PHE Chi-restraints excluded: chain b residue 65 MET Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 114 HIS Chi-restraints excluded: chain b residue 139 ARG Chi-restraints excluded: chain b residue 156 LYS Chi-restraints excluded: chain b residue 166 MET Chi-restraints excluded: chain b residue 189 VAL Chi-restraints excluded: chain b residue 195 VAL Chi-restraints excluded: chain b residue 201 CYS Chi-restraints excluded: chain b residue 208 ILE Chi-restraints excluded: chain b residue 239 ARG Chi-restraints excluded: chain b residue 251 LYS Chi-restraints excluded: chain b residue 252 LEU Chi-restraints excluded: chain b residue 267 LEU Chi-restraints excluded: chain b residue 281 ILE Chi-restraints excluded: chain b residue 283 HIS Chi-restraints excluded: chain b residue 284 LEU Chi-restraints excluded: chain b residue 309 GLU Chi-restraints excluded: chain b residue 310 ARG Chi-restraints excluded: chain b residue 316 PHE Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 325 TYR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 368 LEU Chi-restraints excluded: chain b residue 390 ARG Chi-restraints excluded: chain c residue 15 TYR Chi-restraints excluded: chain c residue 28 ASP Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 94 HIS Chi-restraints excluded: chain c residue 199 CYS Chi-restraints excluded: chain c residue 205 ARG Chi-restraints excluded: chain c residue 226 TYR Chi-restraints excluded: chain c residue 282 LEU Chi-restraints excluded: chain c residue 288 HIS Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 333 LYS Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 366 ILE Chi-restraints excluded: chain c residue 371 CYS Chi-restraints excluded: chain c residue 395 THR Chi-restraints excluded: chain c residue 402 ASN Chi-restraints excluded: chain d residue 13 ARG Chi-restraints excluded: chain d residue 41 HIS Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 71 LYS Chi-restraints excluded: chain d residue 90 SER Chi-restraints excluded: chain d residue 99 ILE Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 176 SER Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain d residue 220 VAL Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 247 THR Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain d residue 319 THR Chi-restraints excluded: chain d residue 357 TYR Chi-restraints excluded: chain d residue 397 TYR Chi-restraints excluded: chain d residue 409 LEU Chi-restraints excluded: chain e residue 16 ILE Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 33 ILE Chi-restraints excluded: chain e residue 64 TYR Chi-restraints excluded: chain e residue 82 HIS Chi-restraints excluded: chain e residue 91 LEU Chi-restraints excluded: chain e residue 99 ILE Chi-restraints excluded: chain e residue 114 HIS Chi-restraints excluded: chain e residue 127 LYS Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain e residue 156 LYS Chi-restraints excluded: chain e residue 198 TYR Chi-restraints excluded: chain e residue 203 ASP Chi-restraints excluded: chain e residue 221 LYS Chi-restraints excluded: chain e residue 224 ARG Chi-restraints excluded: chain e residue 239 ARG Chi-restraints excluded: chain e residue 260 LYS Chi-restraints excluded: chain e residue 279 THR Chi-restraints excluded: chain e residue 294 THR Chi-restraints excluded: chain e residue 317 THR Chi-restraints excluded: chain e residue 321 GLU Chi-restraints excluded: chain e residue 326 THR Chi-restraints excluded: chain e residue 344 ASN Chi-restraints excluded: chain e residue 395 THR Chi-restraints excluded: chain e residue 397 TYR Chi-restraints excluded: chain e residue 409 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 209 optimal weight: 7.9990 chunk 132 optimal weight: 9.9990 chunk 226 optimal weight: 2.9990 chunk 333 optimal weight: 7.9990 chunk 16 optimal weight: 20.0000 chunk 455 optimal weight: 0.0470 chunk 318 optimal weight: 0.9990 chunk 117 optimal weight: 9.9990 chunk 373 optimal weight: 0.9980 chunk 205 optimal weight: 3.9990 chunk 434 optimal weight: 0.9990 overall best weight: 1.2084 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** 2 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 343 ASN B 9 ASN ** B 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 118 HIS C 328 ASN ** C 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 118 HIS ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 100 ASN E 102 GLN E 219 ASN ** E 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 356 HIS E 363 HIS ** E 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 176 GLN ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 190 HIS a 118 ASN a 181 HIS ** b 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 350 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 8 GLN ** e 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3982 r_free = 0.3982 target = 0.138986 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3581 r_free = 0.3581 target = 0.112306 restraints weight = 103264.766| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3634 r_free = 0.3634 target = 0.115840 restraints weight = 54394.718| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3669 r_free = 0.3669 target = 0.118146 restraints weight = 34000.883| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 68)----------------| | r_work = 0.3692 r_free = 0.3692 target = 0.119694 restraints weight = 23931.436| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.120715 restraints weight = 18478.571| |-----------------------------------------------------------------------------| r_work (final): 0.3701 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7476 moved from start: 0.7584 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 44190 Z= 0.150 Angle : 0.823 18.019 60302 Z= 0.408 Chirality : 0.049 0.426 6762 Planarity : 0.006 0.104 7722 Dihedral : 7.517 70.701 6457 Min Nonbonded Distance : 2.347 Molprobity Statistics. All-atom Clashscore : 14.19 Ramachandran Plot: Outliers : 0.22 % Allowed : 8.46 % Favored : 91.32 % Rotamer: Outliers : 6.38 % Allowed : 31.06 % Favored : 62.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.40 % 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: -1.88 (0.11), residues: 5497 helix: -0.29 (0.24), residues: 505 sheet: -0.64 (0.14), residues: 1334 loop : -1.71 (0.10), residues: 3658 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG A 290 TYR 0.028 0.002 TYR T 163 PHE 0.021 0.002 PHE E 366 TRP 0.036 0.002 TRP b 233 HIS 0.010 0.001 HIS a 167 Details of bonding type rmsd/Z covalent geometry : bond 0.00341 / 0.15 (44101) covalent geometry : angle 0.79972 / 0.40 (60112) SS BOND : bond 0.00618 / 0.40 ( 74) SS BOND : angle 2.01147 / 1.22 ( 148) hydrogen bonds : bond 0.03630 / 2.29 ( 1236) hydrogen bonds : angle 5.89907 / 4.04 ( 3048) Misc. bond : bond 0.00025 / 0.01 ( 1) link_BETA1-4 : bond 0.03437 / 1.63 ( 8) link_BETA1-4 : angle 7.68336 / 5.32 ( 24) link_NAG-ASN : bond 0.00769 / 0.54 ( 6) link_NAG-ASN : angle 4.62859 / 2.42 ( 18) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1939 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 301 poor density : 1638 time to evaluate : 1.794 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: 1 10 GLU cc_start: 0.6988 (pp20) cc_final: 0.5469 (pm20) REVERT: 1 28 THR cc_start: 0.7327 (t) cc_final: 0.7117 (p) REVERT: 1 57 THR cc_start: 0.7344 (m) cc_final: 0.6977 (p) REVERT: 1 73 ASP cc_start: 0.7426 (t70) cc_final: 0.6633 (p0) REVERT: 1 96 CYS cc_start: 0.4056 (OUTLIER) cc_final: 0.3569 (m) REVERT: 2 41 TRP cc_start: 0.6815 (m100) cc_final: 0.5876 (m100) REVERT: 2 44 GLN cc_start: 0.8020 (tm-30) cc_final: 0.7683 (tm-30) REVERT: 2 138 VAL cc_start: -0.2210 (t) cc_final: -0.2503 (m) REVERT: A 9 ASN cc_start: 0.8540 (t0) cc_final: 0.7882 (t0) REVERT: A 50 LYS cc_start: 0.7773 (OUTLIER) cc_final: 0.7541 (ttpp) REVERT: A 75 ASP cc_start: 0.8427 (m-30) cc_final: 0.8025 (m-30) REVERT: A 85 TYR cc_start: 0.8062 (t80) cc_final: 0.7727 (t80) REVERT: A 120 LYS cc_start: 0.8387 (mtmm) cc_final: 0.8065 (mtpt) REVERT: A 130 GLN cc_start: 0.8177 (pt0) cc_final: 0.7760 (pt0) REVERT: A 132 MET cc_start: 0.8637 (tpp) cc_final: 0.7864 (tpp) REVERT: A 152 GLU cc_start: 0.7313 (mt-10) cc_final: 0.6878 (mt-10) REVERT: A 177 LYS cc_start: 0.8173 (OUTLIER) cc_final: 0.7939 (ptmm) REVERT: A 200 SER cc_start: 0.8994 (t) cc_final: 0.8674 (t) REVERT: A 215 TYR cc_start: 0.5136 (m-80) cc_final: 0.4813 (m-80) REVERT: A 223 GLN cc_start: 0.8762 (mm-40) cc_final: 0.8390 (mp10) REVERT: A 270 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7146 (tm-30) REVERT: A 288 PHE cc_start: 0.7809 (p90) cc_final: 0.7482 (p90) REVERT: A 303 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8265 (tmmm) REVERT: A 367 LYS cc_start: 0.8964 (ptmt) cc_final: 0.8549 (ptmt) REVERT: A 412 LYS cc_start: 0.8443 (tptp) cc_final: 0.7706 (tptp) REVERT: B 10 LYS cc_start: 0.8509 (tppt) cc_final: 0.8048 (tppt) REVERT: B 15 TYR cc_start: 0.8459 (t80) cc_final: 0.8026 (t80) REVERT: B 52 LYS cc_start: 0.8015 (ttmm) cc_final: 0.7726 (ttmm) REVERT: B 54 LYS cc_start: 0.8875 (ptpp) cc_final: 0.8483 (ptpp) REVERT: B 71 LYS cc_start: 0.8870 (mmmm) cc_final: 0.8202 (mmtm) REVERT: B 102 GLN cc_start: 0.8438 (tm-30) cc_final: 0.7967 (tm-30) REVERT: B 123 LYS cc_start: 0.7703 (mtpp) cc_final: 0.7363 (mtpp) REVERT: B 130 GLN cc_start: 0.8025 (mm110) cc_final: 0.7560 (mm-40) REVERT: B 143 ARG cc_start: 0.7515 (mmm-85) cc_final: 0.6625 (mtm180) REVERT: B 147 VAL cc_start: 0.9103 (m) cc_final: 0.8510 (p) REVERT: B 161 LYS cc_start: 0.8025 (mmtt) cc_final: 0.7628 (mmtm) REVERT: B 192 GLU cc_start: 0.3200 (tt0) cc_final: 0.2568 (mt-10) REVERT: B 209 SER cc_start: 0.9064 (m) cc_final: 0.8692 (p) REVERT: B 218 THR cc_start: 0.8482 (p) cc_final: 0.8090 (t) REVERT: B 229 ILE cc_start: 0.8656 (mt) cc_final: 0.8355 (tp) REVERT: B 293 GLU cc_start: 0.7964 (mp0) cc_final: 0.7619 (mp0) REVERT: B 341 LYS cc_start: 0.8996 (tptm) cc_final: 0.8714 (ttmm) REVERT: B 367 LYS cc_start: 0.8539 (ttmt) cc_final: 0.8322 (ttmt) REVERT: B 385 LYS cc_start: 0.8401 (mppt) cc_final: 0.7751 (ptpp) REVERT: B 414 LEU cc_start: 0.8704 (mt) cc_final: 0.8430 (mt) REVERT: C 10 LYS cc_start: 0.8232 (mppt) cc_final: 0.7606 (mppt) REVERT: C 31 ILE cc_start: 0.8984 (mt) cc_final: 0.8760 (mm) REVERT: C 45 GLU cc_start: 0.8684 (mm-30) cc_final: 0.8373 (mm-30) REVERT: C 79 GLN cc_start: 0.8242 (tp-100) cc_final: 0.7694 (tm-30) REVERT: C 85 TYR cc_start: 0.8677 (t80) cc_final: 0.8223 (t80) REVERT: C 99 GLU cc_start: 0.7814 (tp30) cc_final: 0.7484 (tp30) REVERT: C 109 GLU cc_start: 0.7541 (OUTLIER) cc_final: 0.7299 (mm-30) REVERT: C 123 LYS cc_start: 0.8589 (tptp) cc_final: 0.8292 (ttmm) REVERT: C 143 ARG cc_start: 0.6620 (ttm170) cc_final: 0.6327 (mtt-85) REVERT: C 161 LYS cc_start: 0.8429 (ttmm) cc_final: 0.8120 (ttmm) REVERT: C 163 ILE cc_start: 0.8771 (mt) cc_final: 0.8526 (mm) REVERT: C 184 GLU cc_start: 0.7356 (pt0) cc_final: 0.6855 (pt0) REVERT: C 187 ASN cc_start: 0.8858 (t0) cc_final: 0.8608 (t0) REVERT: C 205 GLN cc_start: 0.8214 (mt0) cc_final: 0.7903 (mm-40) REVERT: C 217 ASN cc_start: 0.9082 (t0) cc_final: 0.8781 (t0) REVERT: C 218 THR cc_start: 0.9021 (OUTLIER) cc_final: 0.8706 (p) REVERT: C 219 ASN cc_start: 0.9239 (t0) cc_final: 0.8857 (t0) REVERT: C 224 ARG cc_start: 0.8698 (ttt90) cc_final: 0.8153 (ttt90) REVERT: C 242 GLU cc_start: 0.8772 (mm-30) cc_final: 0.8412 (mm-30) REVERT: C 271 ASN cc_start: 0.8035 (m-40) cc_final: 0.7743 (t0) REVERT: C 293 GLU cc_start: 0.7828 (mp0) cc_final: 0.7471 (pm20) REVERT: C 299 ASP cc_start: 0.7927 (t0) cc_final: 0.7055 (t0) REVERT: C 301 GLU cc_start: 0.7592 (tp30) cc_final: 0.7281 (tp30) REVERT: C 303 LYS cc_start: 0.8199 (ptpp) cc_final: 0.7613 (ptpp) REVERT: C 306 GLU cc_start: 0.7826 (tm-30) cc_final: 0.7401 (mt-10) REVERT: C 322 LYS cc_start: 0.8539 (mmtm) cc_final: 0.8134 (mmtm) REVERT: C 325 LYS cc_start: 0.8692 (ttpp) cc_final: 0.8163 (ttpp) REVERT: C 341 LYS cc_start: 0.8872 (tttp) cc_final: 0.8672 (tttp) REVERT: C 369 GLN cc_start: 0.8662 (mp10) cc_final: 0.8357 (mt0) REVERT: C 380 ASP cc_start: 0.8122 (OUTLIER) cc_final: 0.7328 (m-30) REVERT: C 409 SER cc_start: 0.9329 (t) cc_final: 0.9110 (p) REVERT: D 7 MET cc_start: 0.8175 (ppp) cc_final: 0.7795 (ppp) REVERT: D 10 LYS cc_start: 0.8806 (mttt) cc_final: 0.8529 (mttt) REVERT: D 32 GLN cc_start: 0.8234 (tp40) cc_final: 0.7842 (tp40) REVERT: D 50 LYS cc_start: 0.7801 (tttp) cc_final: 0.7596 (mtpp) REVERT: D 71 LYS cc_start: 0.8789 (mttt) cc_final: 0.8554 (mmtm) REVERT: D 79 GLN cc_start: 0.8372 (tp-100) cc_final: 0.8081 (tp-100) REVERT: D 85 TYR cc_start: 0.8309 (t80) cc_final: 0.7993 (t80) REVERT: D 88 MET cc_start: 0.8461 (mtm) cc_final: 0.8239 (mtm) REVERT: D 110 ARG cc_start: 0.8236 (mtm110) cc_final: 0.7971 (mtp-110) REVERT: D 112 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8100 (tt0) REVERT: D 159 ASP cc_start: 0.7839 (t0) cc_final: 0.7501 (t0) REVERT: D 175 ASP cc_start: 0.8132 (t0) cc_final: 0.7570 (t0) REVERT: D 177 LYS cc_start: 0.8493 (ptmt) cc_final: 0.8274 (tttp) REVERT: D 186 TYR cc_start: 0.8593 (m-80) cc_final: 0.8098 (m-80) REVERT: D 192 GLU cc_start: 0.8036 (mm-30) cc_final: 0.7748 (mm-30) REVERT: D 195 THR cc_start: 0.8240 (OUTLIER) cc_final: 0.7909 (p) REVERT: D 197 LYS cc_start: 0.8600 (mtpt) cc_final: 0.8163 (mtpt) REVERT: D 213 ASP cc_start: 0.8228 (t0) cc_final: 0.7999 (t70) REVERT: D 217 ASN cc_start: 0.8455 (t0) cc_final: 0.8024 (t0) REVERT: D 218 THR cc_start: 0.8988 (p) cc_final: 0.8410 (t) REVERT: D 247 ASP cc_start: 0.7387 (p0) cc_final: 0.6851 (p0) REVERT: D 293 GLU cc_start: 0.8627 (mp0) cc_final: 0.8068 (mp0) REVERT: D 301 GLU cc_start: 0.7949 (tp30) cc_final: 0.7537 (tm-30) REVERT: D 303 LYS cc_start: 0.8767 (ttpt) cc_final: 0.8308 (ttpt) REVERT: D 318 THR cc_start: 0.8101 (p) cc_final: 0.7088 (p) REVERT: D 342 GLU cc_start: 0.8059 (tp30) cc_final: 0.7540 (tp30) REVERT: E 9 ASN cc_start: 0.8343 (t0) cc_final: 0.7668 (t0) REVERT: E 20 GLU cc_start: 0.6808 (OUTLIER) cc_final: 0.6533 (mp0) REVERT: E 48 THR cc_start: 0.8050 (t) cc_final: 0.7741 (p) REVERT: E 54 LYS cc_start: 0.8310 (tppt) cc_final: 0.8000 (tppt) REVERT: E 105 GLU cc_start: 0.7798 (pt0) cc_final: 0.7319 (pt0) REVERT: E 120 LYS cc_start: 0.8020 (mttt) cc_final: 0.7638 (mttp) REVERT: E 161 LYS cc_start: 0.7254 (tptp) cc_final: 0.7025 (tptt) REVERT: E 171 TRP cc_start: 0.8331 (t60) cc_final: 0.7867 (t60) REVERT: E 174 PHE cc_start: 0.8164 (m-80) cc_final: 0.7846 (m-80) REVERT: E 186 TYR cc_start: 0.7551 (m-10) cc_final: 0.7307 (m-10) REVERT: E 197 LYS cc_start: 0.8204 (mmmt) cc_final: 0.7551 (mmmt) REVERT: E 200 SER cc_start: 0.8472 (OUTLIER) cc_final: 0.8143 (p) REVERT: E 203 ASP cc_start: 0.7163 (OUTLIER) cc_final: 0.6289 (m-30) REVERT: E 215 TYR cc_start: 0.7443 (t80) cc_final: 0.7022 (t80) REVERT: E 217 ASN cc_start: 0.8015 (m-40) cc_final: 0.7272 (m-40) REVERT: E 221 LYS cc_start: 0.6765 (ttpp) cc_final: 0.6453 (ttpp) REVERT: E 235 THR cc_start: 0.7944 (t) cc_final: 0.7127 (p) REVERT: E 270 GLU cc_start: 0.7653 (mt-10) cc_final: 0.7338 (mt-10) REVERT: E 341 LYS cc_start: 0.9318 (ttpt) cc_final: 0.8832 (ttpp) REVERT: E 347 LEU cc_start: 0.8565 (pt) cc_final: 0.8120 (pt) REVERT: E 412 LYS cc_start: 0.8100 (mmmt) cc_final: 0.7859 (mmtt) REVERT: P 134 PHE cc_start: 0.7873 (m-80) cc_final: 0.7346 (m-80) REVERT: P 176 GLN cc_start: 0.7801 (tm-30) cc_final: 0.7431 (tm-30) REVERT: P 186 TYR cc_start: 0.7371 (m-80) cc_final: 0.7038 (m-80) REVERT: P 211 ASP cc_start: 0.7805 (t0) cc_final: 0.7433 (t0) REVERT: P 214 ARG cc_start: 0.7703 (mmm-85) cc_final: 0.7264 (mmm-85) REVERT: P 222 ARG cc_start: 0.7404 (mtm110) cc_final: 0.7151 (ttp-110) REVERT: P 223 VAL cc_start: 0.8426 (t) cc_final: 0.8075 (t) REVERT: Q 163 TYR cc_start: 0.7171 (p90) cc_final: 0.6846 (p90) REVERT: Q 200 PHE cc_start: 0.7315 (m-80) cc_final: 0.7097 (m-80) REVERT: Q 226 ILE cc_start: 0.8477 (mt) cc_final: 0.8268 (mm) REVERT: R 117 MET cc_start: 0.8114 (OUTLIER) cc_final: 0.7848 (mmm) REVERT: R 160 ASP cc_start: 0.7382 (t0) cc_final: 0.7143 (t0) REVERT: R 162 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7694 (mt-10) REVERT: R 168 GLN cc_start: 0.8807 (mp10) cc_final: 0.7627 (tm-30) REVERT: R 171 LYS cc_start: 0.9061 (ttpt) cc_final: 0.8665 (ttpt) REVERT: R 249 VAL cc_start: 0.7990 (OUTLIER) cc_final: 0.7636 (m) REVERT: S 104 MET cc_start: 0.6780 (OUTLIER) cc_final: 0.6574 (ptt) REVERT: S 112 LYS cc_start: 0.9281 (mmmt) cc_final: 0.8979 (mmmt) REVERT: S 114 PHE cc_start: 0.8619 (m-80) cc_final: 0.8313 (m-80) REVERT: S 132 ARG cc_start: 0.8176 (mtt-85) cc_final: 0.7908 (ttt-90) REVERT: S 199 ARG cc_start: 0.6762 (mmm160) cc_final: 0.6518 (mmt180) REVERT: S 214 ARG cc_start: 0.8343 (mmt180) cc_final: 0.7846 (mmt180) REVERT: S 244 TRP cc_start: 0.8118 (m-90) cc_final: 0.7693 (m-90) REVERT: S 247 LYS cc_start: 0.8646 (mttt) cc_final: 0.8407 (mttt) REVERT: T 106 MET cc_start: 0.7718 (ttm) cc_final: 0.7389 (ttm) REVERT: T 125 TYR cc_start: 0.7990 (m-80) cc_final: 0.7008 (m-80) REVERT: T 160 ASP cc_start: 0.8075 (t0) cc_final: 0.7561 (t0) REVERT: T 177 TYR cc_start: 0.7801 (p90) cc_final: 0.7284 (p90) REVERT: T 237 THR cc_start: 0.8211 (m) cc_final: 0.7684 (t) REVERT: a 35 GLU cc_start: 0.8293 (tm-30) cc_final: 0.7889 (tm-30) REVERT: a 80 ASN cc_start: 0.8245 (t0) cc_final: 0.7948 (t0) REVERT: a 181 HIS cc_start: 0.7575 (t-90) cc_final: 0.7148 (t-170) REVERT: a 219 ASP cc_start: 0.7672 (t70) cc_final: 0.6291 (t70) REVERT: a 222 GLN cc_start: 0.8321 (mt0) cc_final: 0.7531 (mt0) REVERT: a 302 ASN cc_start: 0.9001 (m-40) cc_final: 0.8738 (m110) REVERT: a 340 SER cc_start: 0.8149 (t) cc_final: 0.7904 (p) REVERT: a 357 TYR cc_start: 0.1802 (OUTLIER) cc_final: 0.0400 (m-80) REVERT: a 376 MET cc_start: 0.8341 (mmm) cc_final: 0.7970 (mmm) REVERT: b 48 GLN cc_start: 0.8324 (tt0) cc_final: 0.7457 (tt0) REVERT: b 49 THR cc_start: 0.8603 (OUTLIER) cc_final: 0.8162 (p) REVERT: b 82 HIS cc_start: 0.8169 (p90) cc_final: 0.7947 (p-80) REVERT: b 120 HIS cc_start: 0.7034 (m-70) cc_final: 0.6520 (m-70) REVERT: b 136 GLU cc_start: 0.7490 (mt-10) cc_final: 0.7247 (mt-10) REVERT: b 139 ARG cc_start: 0.8312 (OUTLIER) cc_final: 0.8000 (ttm110) REVERT: b 143 GLU cc_start: 0.8364 (pt0) cc_final: 0.7898 (pt0) REVERT: b 155 HIS cc_start: 0.8235 (p90) cc_final: 0.7837 (p90) REVERT: b 166 MET cc_start: 0.7014 (OUTLIER) cc_final: 0.6597 (ppp) REVERT: b 167 HIS cc_start: 0.7076 (p90) cc_final: 0.6362 (p90) REVERT: b 230 ASN cc_start: 0.8320 (t0) cc_final: 0.8099 (t0) REVERT: b 232 LYS cc_start: 0.8283 (mttm) cc_final: 0.7956 (mmmm) REVERT: b 239 ARG cc_start: 0.7668 (OUTLIER) cc_final: 0.7304 (mpt-90) REVERT: b 267 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.8972 (tp) REVERT: b 270 GLU cc_start: 0.8260 (mm-30) cc_final: 0.7895 (tp30) REVERT: b 276 LYS cc_start: 0.8715 (ptmt) cc_final: 0.8253 (ptmt) REVERT: b 284 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.7954 (pp) REVERT: b 292 LEU cc_start: 0.8576 (OUTLIER) cc_final: 0.8080 (tp) REVERT: b 306 GLN cc_start: 0.8476 (pm20) cc_final: 0.7295 (pm20) REVERT: b 321 GLU cc_start: 0.7753 (tp30) cc_final: 0.6814 (tp30) REVERT: b 327 TRP cc_start: 0.8893 (t-100) cc_final: 0.8325 (t-100) REVERT: b 353 VAL cc_start: 0.7133 (OUTLIER) cc_final: 0.6232 (t) REVERT: b 357 TYR cc_start: 0.5887 (m-10) cc_final: 0.5607 (m-80) REVERT: b 379 CYS cc_start: 0.8569 (m) cc_final: 0.8245 (m) REVERT: b 390 ARG cc_start: 0.8077 (OUTLIER) cc_final: 0.7687 (ppt90) REVERT: c 15 TYR cc_start: 0.6279 (OUTLIER) cc_final: 0.5950 (t80) REVERT: c 34 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7561 (tt0) REVERT: c 52 MET cc_start: 0.7322 (mtt) cc_final: 0.5915 (mpp) REVERT: c 86 SER cc_start: 0.8882 (m) cc_final: 0.8642 (p) REVERT: c 137 LYS cc_start: 0.8948 (mmtp) cc_final: 0.8499 (mmtm) REVERT: c 139 ARG cc_start: 0.8140 (mmt90) cc_final: 0.7834 (mtt90) REVERT: c 226 TYR cc_start: 0.7266 (OUTLIER) cc_final: 0.6566 (p90) REVERT: c 233 TRP cc_start: 0.6960 (m-10) cc_final: 0.6487 (m-10) REVERT: c 242 ARG cc_start: 0.8172 (ttt180) cc_final: 0.7873 (ttt180) REVERT: c 251 LYS cc_start: 0.8330 (pttm) cc_final: 0.7830 (mmtt) REVERT: c 253 HIS cc_start: 0.8899 (p90) cc_final: 0.8262 (p-80) REVERT: c 296 SER cc_start: 0.8746 (m) cc_final: 0.8327 (p) REVERT: c 366 ILE cc_start: 0.9190 (OUTLIER) cc_final: 0.8912 (mp) REVERT: c 374 ILE cc_start: 0.8963 (pt) cc_final: 0.8729 (pt) REVERT: c 376 MET cc_start: 0.8311 (ttt) cc_final: 0.7977 (ttt) REVERT: c 377 VAL cc_start: 0.8982 (t) cc_final: 0.8708 (p) REVERT: c 381 THR cc_start: 0.8899 (m) cc_final: 0.8406 (p) REVERT: c 408 LEU cc_start: 0.8741 (mm) cc_final: 0.8421 (mm) REVERT: d 45 ILE cc_start: 0.8656 (mm) cc_final: 0.8419 (mm) REVERT: d 48 GLN cc_start: 0.8052 (tt0) cc_final: 0.7592 (tt0) REVERT: d 56 LYS cc_start: 0.7519 (mtmt) cc_final: 0.7214 (mtmt) REVERT: d 65 MET cc_start: 0.7445 (ttm) cc_final: 0.6963 (tmm) REVERT: d 77 LYS cc_start: 0.9107 (mttt) cc_final: 0.8849 (ttmm) REVERT: d 82 HIS cc_start: 0.7283 (t-170) cc_final: 0.6880 (t-170) REVERT: d 95 HIS cc_start: 0.8388 (t-170) cc_final: 0.8177 (t-170) REVERT: d 102 GLN cc_start: 0.8415 (tm-30) cc_final: 0.7912 (tm-30) REVERT: d 107 ASP cc_start: 0.8042 (m-30) cc_final: 0.7202 (m-30) REVERT: d 129 GLU cc_start: 0.7407 (tt0) cc_final: 0.6935 (tt0) REVERT: d 130 PHE cc_start: 0.8859 (t80) cc_final: 0.8292 (t80) REVERT: d 137 LYS cc_start: 0.9031 (mtpp) cc_final: 0.8678 (mttt) REVERT: d 166 MET cc_start: 0.7105 (ppp) cc_final: 0.6340 (ppp) REVERT: d 181 HIS cc_start: 0.8862 (t70) cc_final: 0.8611 (t-90) REVERT: d 242 ARG cc_start: 0.7424 (tmt90) cc_final: 0.6979 (tmt90) REVERT: d 251 LYS cc_start: 0.8248 (ptpp) cc_final: 0.7986 (mptt) REVERT: d 276 LYS cc_start: 0.9170 (ptpt) cc_final: 0.8439 (ptpp) REVERT: d 281 ILE cc_start: 0.7965 (mt) cc_final: 0.7762 (mp) REVERT: d 287 ASP cc_start: 0.7968 (t70) cc_final: 0.7497 (t70) REVERT: d 333 LYS cc_start: 0.8410 (mttt) cc_final: 0.8138 (mtpt) REVERT: d 353 VAL cc_start: 0.8245 (p) cc_final: 0.7964 (m) REVERT: d 357 TYR cc_start: 0.2002 (OUTLIER) cc_final: 0.0067 (m-10) REVERT: d 376 MET cc_start: 0.8758 (mtm) cc_final: 0.8511 (mtm) REVERT: d 394 ILE cc_start: 0.6114 (mt) cc_final: 0.5563 (mt) REVERT: d 397 TYR cc_start: 0.6755 (OUTLIER) cc_final: 0.6284 (p90) REVERT: d 398 LYS cc_start: 0.8665 (mttt) cc_final: 0.8292 (mttt) REVERT: e 64 TYR cc_start: 0.7741 (OUTLIER) cc_final: 0.7348 (t80) REVERT: e 68 MET cc_start: 0.2818 (mpp) cc_final: 0.2136 (tpp) REVERT: e 74 LYS cc_start: 0.6523 (mmmm) cc_final: 0.6143 (mmmm) REVERT: e 91 LEU cc_start: 0.8966 (pt) cc_final: 0.8736 (pp) REVERT: e 136 GLU cc_start: 0.7891 (mp0) cc_final: 0.7525 (mp0) REVERT: e 151 ASN cc_start: 0.7631 (m-40) cc_final: 0.6783 (p0) REVERT: e 168 GLN cc_start: 0.8491 (pm20) cc_final: 0.6635 (pm20) REVERT: e 203 ASP cc_start: 0.7846 (OUTLIER) cc_final: 0.6830 (p0) REVERT: e 239 ARG cc_start: 0.5313 (OUTLIER) cc_final: 0.4898 (mtt90) REVERT: e 283 HIS cc_start: 0.6043 (t-90) cc_final: 0.5606 (t-90) REVERT: e 324 GLU cc_start: 0.7447 (tt0) cc_final: 0.6825 (tt0) REVERT: e 325 TYR cc_start: 0.8193 (p90) cc_final: 0.7637 (p90) REVERT: e 344 ASN cc_start: 0.2085 (OUTLIER) cc_final: 0.0227 (p0) REVERT: e 371 CYS cc_start: 0.9066 (m) cc_final: 0.8666 (p) REVERT: e 384 TRP cc_start: 0.7247 (t60) cc_final: 0.6934 (t60) outliers start: 301 outliers final: 227 residues processed: 1786 average time/residue: 0.2541 time to fit residues: 738.6462 Evaluate side-chains 1844 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 262 poor density : 1582 time to evaluate : 1.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 22 CYS Chi-restraints excluded: chain 1 residue 93 VAL Chi-restraints excluded: chain 1 residue 95 PHE Chi-restraints excluded: chain 1 residue 96 CYS Chi-restraints excluded: chain 1 residue 160 TYR Chi-restraints excluded: chain 1 residue 199 VAL Chi-restraints excluded: chain 2 residue 3 VAL Chi-restraints excluded: chain 2 residue 39 LEU Chi-restraints excluded: chain 2 residue 57 VAL Chi-restraints excluded: chain 2 residue 71 SER Chi-restraints excluded: chain A residue 19 VAL Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 88 MET Chi-restraints excluded: chain A residue 112 GLU Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 177 LYS Chi-restraints excluded: chain A residue 183 HIS Chi-restraints excluded: chain A residue 234 PHE Chi-restraints excluded: chain A residue 235 THR Chi-restraints excluded: chain A residue 244 TRP Chi-restraints excluded: chain A residue 270 GLU Chi-restraints excluded: chain A residue 303 LYS Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 329 CYS Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 370 VAL Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 387 HIS Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain A residue 408 TRP Chi-restraints excluded: chain A residue 421 PHE Chi-restraints excluded: chain B residue 7 MET Chi-restraints excluded: chain B residue 28 HIS Chi-restraints excluded: chain B residue 68 CYS Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 82 THR Chi-restraints excluded: chain B residue 85 TYR Chi-restraints excluded: chain B residue 142 TRP Chi-restraints excluded: chain B residue 241 PHE Chi-restraints excluded: chain B residue 255 VAL Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 306 GLU Chi-restraints excluded: chain B residue 321 TYR Chi-restraints excluded: chain B residue 323 SER Chi-restraints excluded: chain B residue 339 VAL Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 406 THR Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain B residue 434 LEU Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 20 GLU Chi-restraints excluded: chain C residue 49 CYS Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 80 VAL Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 125 HIS Chi-restraints excluded: chain C residue 146 ASP Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain C residue 185 VAL Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 218 THR Chi-restraints excluded: chain C residue 264 LEU Chi-restraints excluded: chain C residue 294 THR Chi-restraints excluded: chain C residue 297 VAL Chi-restraints excluded: chain C residue 319 VAL Chi-restraints excluded: chain C residue 337 VAL Chi-restraints excluded: chain C residue 344 ASP Chi-restraints excluded: chain C residue 380 ASP Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 400 THR Chi-restraints excluded: chain C residue 418 THR Chi-restraints excluded: chain C residue 421 PHE Chi-restraints excluded: chain C residue 432 VAL Chi-restraints excluded: chain D residue 42 THR Chi-restraints excluded: chain D residue 102 GLN Chi-restraints excluded: chain D residue 132 MET Chi-restraints excluded: chain D residue 140 VAL Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 337 VAL Chi-restraints excluded: chain D residue 367 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain E residue 7 MET Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 13 ILE Chi-restraints excluded: chain E residue 20 GLU Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 42 THR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 61 LYS Chi-restraints excluded: chain E residue 100 ASN Chi-restraints excluded: chain E residue 111 SER Chi-restraints excluded: chain E residue 137 TYR Chi-restraints excluded: chain E residue 142 TRP Chi-restraints excluded: chain E residue 149 VAL Chi-restraints excluded: chain E residue 159 ASP Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain E residue 203 ASP Chi-restraints excluded: chain E residue 206 SER Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 218 THR Chi-restraints excluded: chain E residue 244 TRP Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 356 HIS Chi-restraints excluded: chain E residue 377 CYS Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 389 VAL Chi-restraints excluded: chain E residue 424 LEU Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 123 ASN Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 202 VAL Chi-restraints excluded: chain P residue 247 LYS Chi-restraints excluded: chain P residue 249 VAL Chi-restraints excluded: chain Q residue 116 ILE Chi-restraints excluded: chain Q residue 118 LEU Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 166 VAL Chi-restraints excluded: chain Q residue 224 VAL Chi-restraints excluded: chain R residue 117 MET Chi-restraints excluded: chain R residue 189 HIS Chi-restraints excluded: chain R residue 231 VAL Chi-restraints excluded: chain R residue 242 VAL Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain S residue 104 MET Chi-restraints excluded: chain S residue 123 ASN Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain S residue 155 LYS Chi-restraints excluded: chain S residue 158 ILE Chi-restraints excluded: chain S residue 176 GLN Chi-restraints excluded: chain S residue 245 ASN Chi-restraints excluded: chain T residue 113 THR Chi-restraints excluded: chain T residue 123 ASN Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 163 TYR Chi-restraints excluded: chain T residue 178 THR Chi-restraints excluded: chain T residue 193 VAL Chi-restraints excluded: chain T residue 197 ASN Chi-restraints excluded: chain T residue 201 THR Chi-restraints excluded: chain T residue 254 THR Chi-restraints excluded: chain T residue 256 GLU Chi-restraints excluded: chain a residue 3 ASP Chi-restraints excluded: chain a residue 15 TYR Chi-restraints excluded: chain a residue 16 ILE Chi-restraints excluded: chain a residue 27 CYS Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 45 ILE Chi-restraints excluded: chain a residue 103 CYS Chi-restraints excluded: chain a residue 118 ASN Chi-restraints excluded: chain a residue 127 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 195 VAL Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 221 LYS Chi-restraints excluded: chain a residue 273 VAL Chi-restraints excluded: chain a residue 299 SER Chi-restraints excluded: chain a residue 317 THR Chi-restraints excluded: chain a residue 326 THR Chi-restraints excluded: chain a residue 329 ASN Chi-restraints excluded: chain a residue 336 TRP Chi-restraints excluded: chain a residue 346 HIS Chi-restraints excluded: chain a residue 357 TYR Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain b residue 16 ILE Chi-restraints excluded: chain b residue 27 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 53 PHE Chi-restraints excluded: chain b residue 65 MET Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 114 HIS Chi-restraints excluded: chain b residue 139 ARG Chi-restraints excluded: chain b residue 156 LYS Chi-restraints excluded: chain b residue 166 MET Chi-restraints excluded: chain b residue 189 VAL Chi-restraints excluded: chain b residue 195 VAL Chi-restraints excluded: chain b residue 201 CYS Chi-restraints excluded: chain b residue 208 ILE Chi-restraints excluded: chain b residue 239 ARG Chi-restraints excluded: chain b residue 251 LYS Chi-restraints excluded: chain b residue 267 LEU Chi-restraints excluded: chain b residue 281 ILE Chi-restraints excluded: chain b residue 283 HIS Chi-restraints excluded: chain b residue 284 LEU Chi-restraints excluded: chain b residue 292 LEU Chi-restraints excluded: chain b residue 309 GLU Chi-restraints excluded: chain b residue 310 ARG Chi-restraints excluded: chain b residue 316 PHE Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 325 TYR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 368 LEU Chi-restraints excluded: chain b residue 390 ARG Chi-restraints excluded: chain c residue 15 TYR Chi-restraints excluded: chain c residue 24 HIS Chi-restraints excluded: chain c residue 28 ASP Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 94 HIS Chi-restraints excluded: chain c residue 131 ARG Chi-restraints excluded: chain c residue 199 CYS Chi-restraints excluded: chain c residue 205 ARG Chi-restraints excluded: chain c residue 213 HIS Chi-restraints excluded: chain c residue 226 TYR Chi-restraints excluded: chain c residue 288 HIS Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 333 LYS Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 366 ILE Chi-restraints excluded: chain c residue 371 CYS Chi-restraints excluded: chain c residue 402 ASN Chi-restraints excluded: chain d residue 13 ARG Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 71 LYS Chi-restraints excluded: chain d residue 90 SER Chi-restraints excluded: chain d residue 99 ILE Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 176 SER Chi-restraints excluded: chain d residue 199 CYS Chi-restraints excluded: chain d residue 220 VAL Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 247 THR Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain d residue 279 THR Chi-restraints excluded: chain d residue 319 THR Chi-restraints excluded: chain d residue 357 TYR Chi-restraints excluded: chain d residue 397 TYR Chi-restraints excluded: chain e residue 16 ILE Chi-restraints excluded: chain e residue 64 TYR Chi-restraints excluded: chain e residue 82 HIS Chi-restraints excluded: chain e residue 99 ILE Chi-restraints excluded: chain e residue 114 HIS Chi-restraints excluded: chain e residue 127 LYS Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain e residue 156 LYS Chi-restraints excluded: chain e residue 198 TYR Chi-restraints excluded: chain e residue 203 ASP Chi-restraints excluded: chain e residue 221 LYS Chi-restraints excluded: chain e residue 239 ARG Chi-restraints excluded: chain e residue 260 LYS Chi-restraints excluded: chain e residue 264 ILE Chi-restraints excluded: chain e residue 279 THR Chi-restraints excluded: chain e residue 294 THR Chi-restraints excluded: chain e residue 317 THR Chi-restraints excluded: chain e residue 321 GLU Chi-restraints excluded: chain e residue 326 THR Chi-restraints excluded: chain e residue 344 ASN Chi-restraints excluded: chain e residue 395 THR Chi-restraints excluded: chain e residue 397 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 148 optimal weight: 6.9990 chunk 47 optimal weight: 4.9990 chunk 200 optimal weight: 4.9990 chunk 352 optimal weight: 9.9990 chunk 495 optimal weight: 10.0000 chunk 108 optimal weight: 1.9990 chunk 50 optimal weight: 0.8980 chunk 250 optimal weight: 10.0000 chunk 178 optimal weight: 6.9990 chunk 402 optimal weight: 5.9990 chunk 459 optimal weight: 7.9990 overall best weight: 3.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** 2 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 187 ASN ** B 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 102 GLN C 118 HIS C 328 ASN ** C 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 118 HIS D 219 ASN ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 363 HIS ** E 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 32 GLN E 183 HIS E 219 ASN ** E 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 356 HIS E 363 HIS ** E 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 138 HIS ** Q 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 246 GLN ** S 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 118 ASN ** a 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 358 ASN ** c 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 350 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3929 r_free = 0.3929 target = 0.134990 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3521 r_free = 0.3521 target = 0.107629 restraints weight = 101570.208| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3573 r_free = 0.3573 target = 0.111058 restraints weight = 54097.056| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.113269 restraints weight = 34183.634| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 52)----------------| | r_work = 0.3628 r_free = 0.3628 target = 0.114737 restraints weight = 24441.733| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.115701 restraints weight = 19180.472| |-----------------------------------------------------------------------------| r_work (final): 0.3630 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7589 moved from start: 0.7973 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.088 44190 Z= 0.220 Angle : 0.859 18.229 60302 Z= 0.432 Chirality : 0.050 0.438 6762 Planarity : 0.006 0.104 7722 Dihedral : 7.663 75.202 6453 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 16.98 Ramachandran Plot: Outliers : 0.22 % Allowed : 9.31 % Favored : 90.47 % Rotamer: Outliers : 6.65 % Allowed : 31.74 % Favored : 61.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.40 % 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: -1.94 (0.11), residues: 5497 helix: -0.48 (0.23), residues: 526 sheet: -0.62 (0.14), residues: 1326 loop : -1.76 (0.10), residues: 3645 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG A 224 TYR 0.033 0.002 TYR R 186 PHE 0.038 0.002 PHE E 81 TRP 0.051 0.002 TRP c 336 HIS 0.024 0.001 HIS E 356 Details of bonding type rmsd/Z covalent geometry : bond 0.00486 / 0.22 (44101) covalent geometry : angle 0.83604 / 0.43 (60112) SS BOND : bond 0.00584 / 0.38 ( 74) SS BOND : angle 2.10688 / 1.30 ( 148) hydrogen bonds : bond 0.03904 / 2.47 ( 1236) hydrogen bonds : angle 6.05107 / 4.14 ( 3048) Misc. bond : bond 0.00055 / 0.03 ( 1) link_BETA1-4 : bond 0.03357 / 1.57 ( 8) link_BETA1-4 : angle 7.68892 / 5.33 ( 24) link_NAG-ASN : bond 0.00782 / 0.51 ( 6) link_NAG-ASN : angle 4.89502 / 2.57 ( 18) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1919 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 314 poor density : 1605 time to evaluate : 1.564 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: 1 12 LYS cc_start: 0.8779 (mmmm) cc_final: 0.8558 (mmmm) REVERT: 1 57 THR cc_start: 0.7476 (m) cc_final: 0.6985 (p) REVERT: 1 96 CYS cc_start: 0.4502 (OUTLIER) cc_final: 0.3742 (m) REVERT: 2 41 TRP cc_start: 0.7023 (m100) cc_final: 0.5932 (m100) REVERT: A 9 ASN cc_start: 0.8541 (t0) cc_final: 0.7883 (t0) REVERT: A 75 ASP cc_start: 0.8432 (m-30) cc_final: 0.8042 (m-30) REVERT: A 85 TYR cc_start: 0.8127 (t80) cc_final: 0.7903 (t80) REVERT: A 97 ASP cc_start: 0.9121 (t0) cc_final: 0.8808 (t0) REVERT: A 120 LYS cc_start: 0.8405 (mtmm) cc_final: 0.8099 (mtpt) REVERT: A 130 GLN cc_start: 0.8246 (pt0) cc_final: 0.7847 (pt0) REVERT: A 132 MET cc_start: 0.8621 (tpp) cc_final: 0.8048 (tpp) REVERT: A 152 GLU cc_start: 0.7420 (mt-10) cc_final: 0.7212 (mt-10) REVERT: A 177 LYS cc_start: 0.8312 (OUTLIER) cc_final: 0.8088 (ptmm) REVERT: A 200 SER cc_start: 0.9031 (t) cc_final: 0.8728 (t) REVERT: A 215 TYR cc_start: 0.5178 (m-80) cc_final: 0.4918 (m-80) REVERT: A 288 PHE cc_start: 0.8029 (p90) cc_final: 0.7683 (p90) REVERT: A 303 LYS cc_start: 0.9058 (OUTLIER) cc_final: 0.8299 (tmmm) REVERT: A 343 ASN cc_start: 0.8681 (m-40) cc_final: 0.8398 (m110) REVERT: A 353 PHE cc_start: 0.7154 (t80) cc_final: 0.6927 (t80) REVERT: A 367 LYS cc_start: 0.8935 (ptmt) cc_final: 0.8482 (ptmt) REVERT: A 412 LYS cc_start: 0.8497 (tptp) cc_final: 0.7769 (tptp) REVERT: B 10 LYS cc_start: 0.8596 (tppt) cc_final: 0.8124 (tppt) REVERT: B 13 ILE cc_start: 0.9266 (mm) cc_final: 0.8984 (tp) REVERT: B 54 LYS cc_start: 0.8905 (ptpp) cc_final: 0.8617 (ptpp) REVERT: B 71 LYS cc_start: 0.8951 (mmmm) cc_final: 0.8402 (mmtm) REVERT: B 123 LYS cc_start: 0.7843 (mtpp) cc_final: 0.7551 (mtpp) REVERT: B 130 GLN cc_start: 0.8051 (mm110) cc_final: 0.7573 (mm-40) REVERT: B 147 VAL cc_start: 0.9219 (m) cc_final: 0.8605 (p) REVERT: B 186 TYR cc_start: 0.8676 (m-80) cc_final: 0.8361 (m-80) REVERT: B 192 GLU cc_start: 0.2916 (tt0) cc_final: 0.1814 (mt-10) REVERT: B 205 GLN cc_start: 0.7937 (mt0) cc_final: 0.7261 (mt0) REVERT: B 209 SER cc_start: 0.9149 (m) cc_final: 0.8777 (p) REVERT: B 218 THR cc_start: 0.8589 (p) cc_final: 0.8102 (t) REVERT: B 293 GLU cc_start: 0.8014 (mp0) cc_final: 0.7723 (mp0) REVERT: B 385 LYS cc_start: 0.8383 (mppt) cc_final: 0.7734 (ptpp) REVERT: B 414 LEU cc_start: 0.8890 (mt) cc_final: 0.8588 (mt) REVERT: B 418 THR cc_start: 0.9025 (p) cc_final: 0.8720 (p) REVERT: C 10 LYS cc_start: 0.8337 (mppt) cc_final: 0.7700 (mppt) REVERT: C 31 ILE cc_start: 0.9022 (mt) cc_final: 0.8784 (mm) REVERT: C 45 GLU cc_start: 0.8800 (mm-30) cc_final: 0.8532 (mm-30) REVERT: C 79 GLN cc_start: 0.8243 (tp-100) cc_final: 0.7831 (tm-30) REVERT: C 109 GLU cc_start: 0.7585 (OUTLIER) cc_final: 0.7342 (mm-30) REVERT: C 123 LYS cc_start: 0.8655 (tptp) cc_final: 0.8375 (ttmm) REVERT: C 157 ILE cc_start: 0.4684 (OUTLIER) cc_final: 0.4315 (mt) REVERT: C 163 ILE cc_start: 0.8814 (mt) cc_final: 0.8563 (mm) REVERT: C 177 LYS cc_start: 0.8644 (mttt) cc_final: 0.8032 (mtmt) REVERT: C 187 ASN cc_start: 0.8875 (t0) cc_final: 0.8616 (t0) REVERT: C 217 ASN cc_start: 0.9115 (t0) cc_final: 0.8819 (t0) REVERT: C 218 THR cc_start: 0.9036 (OUTLIER) cc_final: 0.8700 (p) REVERT: C 219 ASN cc_start: 0.9277 (t0) cc_final: 0.8904 (t0) REVERT: C 224 ARG cc_start: 0.8721 (ttt90) cc_final: 0.8042 (ttt90) REVERT: C 242 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8563 (mm-30) REVERT: C 271 ASN cc_start: 0.8463 (m-40) cc_final: 0.7908 (t0) REVERT: C 293 GLU cc_start: 0.7999 (mp0) cc_final: 0.7512 (pm20) REVERT: C 299 ASP cc_start: 0.8159 (t0) cc_final: 0.7435 (t0) REVERT: C 301 GLU cc_start: 0.7955 (tp30) cc_final: 0.7469 (tp30) REVERT: C 303 LYS cc_start: 0.8343 (ptpp) cc_final: 0.7827 (ptpp) REVERT: C 306 GLU cc_start: 0.7912 (tm-30) cc_final: 0.7575 (mt-10) REVERT: C 322 LYS cc_start: 0.8456 (mmtm) cc_final: 0.8171 (mmtm) REVERT: C 325 LYS cc_start: 0.8766 (ttpp) cc_final: 0.8203 (ttpp) REVERT: C 341 LYS cc_start: 0.8964 (tttp) cc_final: 0.8757 (tttp) REVERT: C 369 GLN cc_start: 0.8643 (mp10) cc_final: 0.8332 (mt0) REVERT: C 380 ASP cc_start: 0.8164 (OUTLIER) cc_final: 0.7084 (m-30) REVERT: C 409 SER cc_start: 0.9333 (t) cc_final: 0.9102 (p) REVERT: D 7 MET cc_start: 0.8320 (ppp) cc_final: 0.7854 (ppp) REVERT: D 10 LYS cc_start: 0.8876 (mttt) cc_final: 0.8631 (mttt) REVERT: D 71 LYS cc_start: 0.8683 (mttt) cc_final: 0.8436 (mmtm) REVERT: D 77 GLN cc_start: 0.8639 (mm-40) cc_final: 0.8386 (mm-40) REVERT: D 79 GLN cc_start: 0.8414 (tp-100) cc_final: 0.8134 (tp-100) REVERT: D 88 MET cc_start: 0.8543 (mtm) cc_final: 0.8307 (mtm) REVERT: D 110 ARG cc_start: 0.8300 (mtm110) cc_final: 0.8007 (mtp-110) REVERT: D 112 GLU cc_start: 0.8615 (mt-10) cc_final: 0.8230 (tt0) REVERT: D 159 ASP cc_start: 0.8012 (t0) cc_final: 0.7696 (t0) REVERT: D 186 TYR cc_start: 0.8635 (m-80) cc_final: 0.8069 (m-80) REVERT: D 192 GLU cc_start: 0.8093 (mm-30) cc_final: 0.7763 (mm-30) REVERT: D 197 LYS cc_start: 0.8653 (mtpt) cc_final: 0.8211 (mtpt) REVERT: D 217 ASN cc_start: 0.8479 (t0) cc_final: 0.8169 (t0) REVERT: D 247 ASP cc_start: 0.7553 (p0) cc_final: 0.7080 (p0) REVERT: D 301 GLU cc_start: 0.8019 (tp30) cc_final: 0.7730 (tm-30) REVERT: D 303 LYS cc_start: 0.8882 (ttpt) cc_final: 0.8447 (ttpt) REVERT: D 318 THR cc_start: 0.8100 (p) cc_final: 0.7098 (p) REVERT: D 342 GLU cc_start: 0.8030 (tp30) cc_final: 0.7557 (tp30) REVERT: D 394 GLN cc_start: 0.7417 (tm-30) cc_final: 0.6872 (tm-30) REVERT: E 9 ASN cc_start: 0.8359 (t0) cc_final: 0.7527 (t0) REVERT: E 20 GLU cc_start: 0.6799 (OUTLIER) cc_final: 0.6523 (mp0) REVERT: E 45 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7600 (mm-30) REVERT: E 48 THR cc_start: 0.8240 (t) cc_final: 0.7952 (p) REVERT: E 54 LYS cc_start: 0.8407 (tppt) cc_final: 0.8089 (tppt) REVERT: E 61 LYS cc_start: 0.8170 (OUTLIER) cc_final: 0.7902 (tttt) REVERT: E 98 THR cc_start: 0.8886 (p) cc_final: 0.8684 (p) REVERT: E 105 GLU cc_start: 0.7805 (pt0) cc_final: 0.7399 (pt0) REVERT: E 120 LYS cc_start: 0.7974 (mttt) cc_final: 0.7615 (mttp) REVERT: E 171 TRP cc_start: 0.8361 (t60) cc_final: 0.7427 (t60) REVERT: E 174 PHE cc_start: 0.8310 (m-80) cc_final: 0.8024 (m-80) REVERT: E 197 LYS cc_start: 0.8147 (mmmt) cc_final: 0.7692 (mmmt) REVERT: E 200 SER cc_start: 0.8459 (p) cc_final: 0.8136 (p) REVERT: E 215 TYR cc_start: 0.7672 (t80) cc_final: 0.7166 (t80) REVERT: E 217 ASN cc_start: 0.7949 (m-40) cc_final: 0.7265 (m-40) REVERT: E 221 LYS cc_start: 0.6935 (ttpp) cc_final: 0.6494 (ttpp) REVERT: E 270 GLU cc_start: 0.7754 (mt-10) cc_final: 0.7464 (mt-10) REVERT: E 341 LYS cc_start: 0.9341 (ttpt) cc_final: 0.8956 (ttpp) REVERT: E 347 LEU cc_start: 0.8514 (pt) cc_final: 0.8068 (pt) REVERT: P 134 PHE cc_start: 0.8044 (m-80) cc_final: 0.7745 (m-80) REVERT: P 145 ASN cc_start: 0.7557 (p0) cc_final: 0.7277 (p0) REVERT: P 147 GLN cc_start: 0.8092 (pt0) cc_final: 0.7802 (pm20) REVERT: P 176 GLN cc_start: 0.7972 (tm-30) cc_final: 0.7320 (tm-30) REVERT: P 186 TYR cc_start: 0.7309 (m-80) cc_final: 0.6899 (m-80) REVERT: P 222 ARG cc_start: 0.7601 (mtm110) cc_final: 0.7254 (ttp-110) REVERT: P 223 VAL cc_start: 0.8632 (t) cc_final: 0.8215 (t) REVERT: P 252 LYS cc_start: 0.7560 (ptpt) cc_final: 0.7327 (mttt) REVERT: Q 143 ILE cc_start: 0.7310 (mm) cc_final: 0.7078 (mt) REVERT: Q 152 LYS cc_start: 0.8483 (tttt) cc_final: 0.8029 (tttt) REVERT: Q 162 GLU cc_start: 0.8055 (mt-10) cc_final: 0.7750 (tt0) REVERT: Q 226 ILE cc_start: 0.8506 (mt) cc_final: 0.8278 (mm) REVERT: R 104 MET cc_start: 0.1924 (tpt) cc_final: 0.0743 (tpt) REVERT: R 117 MET cc_start: 0.8194 (OUTLIER) cc_final: 0.7883 (mmm) REVERT: R 139 VAL cc_start: 0.8588 (t) cc_final: 0.8279 (p) REVERT: R 160 ASP cc_start: 0.7411 (t0) cc_final: 0.7010 (t0) REVERT: R 162 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7767 (mt-10) REVERT: R 168 GLN cc_start: 0.8825 (mp10) cc_final: 0.7697 (tm-30) REVERT: R 171 LYS cc_start: 0.9040 (ttpt) cc_final: 0.8629 (ttpt) REVERT: R 214 ARG cc_start: 0.8999 (mmt-90) cc_final: 0.8767 (mmt180) REVERT: R 249 VAL cc_start: 0.8069 (OUTLIER) cc_final: 0.7690 (m) REVERT: S 104 MET cc_start: 0.6823 (ptt) cc_final: 0.6614 (ptt) REVERT: S 107 LYS cc_start: 0.7960 (mmmt) cc_final: 0.7753 (tptp) REVERT: S 112 LYS cc_start: 0.9202 (mmmt) cc_final: 0.8915 (mmmt) REVERT: S 114 PHE cc_start: 0.8574 (m-80) cc_final: 0.8314 (m-80) REVERT: S 117 MET cc_start: 0.8825 (tpp) cc_final: 0.8533 (tpp) REVERT: S 132 ARG cc_start: 0.8180 (mtt-85) cc_final: 0.7924 (ttt-90) REVERT: S 135 LYS cc_start: 0.9027 (tttt) cc_final: 0.8447 (ttpp) REVERT: S 199 ARG cc_start: 0.6824 (mmm160) cc_final: 0.5818 (mmt180) REVERT: S 247 LYS cc_start: 0.8681 (mttt) cc_final: 0.8389 (mmtt) REVERT: S 253 ASP cc_start: 0.7630 (t0) cc_final: 0.7335 (t0) REVERT: S 261 TRP cc_start: 0.3093 (OUTLIER) cc_final: 0.0120 (m-90) REVERT: T 125 TYR cc_start: 0.8107 (m-80) cc_final: 0.7140 (m-80) REVERT: T 160 ASP cc_start: 0.8078 (t0) cc_final: 0.7633 (t0) REVERT: a 35 GLU cc_start: 0.8321 (tm-30) cc_final: 0.7690 (tm-30) REVERT: a 37 ARG cc_start: 0.8046 (mmm-85) cc_final: 0.7747 (mmm-85) REVERT: a 48 GLN cc_start: 0.8305 (tt0) cc_final: 0.7946 (tt0) REVERT: a 64 TYR cc_start: 0.7944 (m-80) cc_final: 0.7471 (m-10) REVERT: a 80 ASN cc_start: 0.8350 (t0) cc_final: 0.8037 (t0) REVERT: a 147 GLU cc_start: 0.8226 (pt0) cc_final: 0.7453 (pt0) REVERT: a 214 THR cc_start: 0.3741 (OUTLIER) cc_final: 0.3216 (p) REVERT: a 219 ASP cc_start: 0.7642 (t70) cc_final: 0.6301 (t70) REVERT: a 222 GLN cc_start: 0.8372 (mt0) cc_final: 0.7483 (mt0) REVERT: a 233 TRP cc_start: 0.7845 (m-10) cc_final: 0.7033 (m-10) REVERT: a 262 LYS cc_start: 0.8443 (mtpp) cc_final: 0.7857 (mtpp) REVERT: a 357 TYR cc_start: 0.1346 (OUTLIER) cc_final: -0.0033 (m-80) REVERT: a 376 MET cc_start: 0.8371 (mmm) cc_final: 0.7984 (mmm) REVERT: b 48 GLN cc_start: 0.8337 (tt0) cc_final: 0.7458 (tt0) REVERT: b 49 THR cc_start: 0.8643 (OUTLIER) cc_final: 0.8268 (p) REVERT: b 119 ARG cc_start: 0.7539 (mmm160) cc_final: 0.7304 (mmm160) REVERT: b 120 HIS cc_start: 0.7228 (m-70) cc_final: 0.6912 (m-70) REVERT: b 143 GLU cc_start: 0.8287 (pt0) cc_final: 0.7939 (pt0) REVERT: b 155 HIS cc_start: 0.8286 (p90) cc_final: 0.7940 (p90) REVERT: b 166 MET cc_start: 0.7041 (OUTLIER) cc_final: 0.6723 (ppp) REVERT: b 167 HIS cc_start: 0.7011 (p90) cc_final: 0.6242 (p90) REVERT: b 232 LYS cc_start: 0.8260 (mttm) cc_final: 0.8056 (mmmm) REVERT: b 270 GLU cc_start: 0.8250 (mm-30) cc_final: 0.7910 (tp30) REVERT: b 276 LYS cc_start: 0.8985 (ptmt) cc_final: 0.8490 (ptmt) REVERT: b 284 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8335 (pp) REVERT: b 292 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8033 (tt) REVERT: b 306 GLN cc_start: 0.8562 (pm20) cc_final: 0.7879 (pm20) REVERT: b 321 GLU cc_start: 0.7814 (tp30) cc_final: 0.6959 (tp30) REVERT: b 353 VAL cc_start: 0.7538 (OUTLIER) cc_final: 0.6578 (p) REVERT: b 357 TYR cc_start: 0.6118 (m-10) cc_final: 0.5684 (m-80) REVERT: b 358 ASN cc_start: 0.9006 (m-40) cc_final: 0.8785 (m-40) REVERT: b 379 CYS cc_start: 0.8619 (m) cc_final: 0.8286 (m) REVERT: b 390 ARG cc_start: 0.8074 (OUTLIER) cc_final: 0.7748 (ppt90) REVERT: c 10 LYS cc_start: 0.8816 (mmmm) cc_final: 0.8596 (mtpt) REVERT: c 15 TYR cc_start: 0.6423 (OUTLIER) cc_final: 0.6013 (t80) REVERT: c 52 MET cc_start: 0.7485 (mtt) cc_final: 0.6163 (mpp) REVERT: c 86 SER cc_start: 0.8917 (m) cc_final: 0.8705 (p) REVERT: c 137 LYS cc_start: 0.8996 (mmtp) cc_final: 0.8545 (mmtm) REVERT: c 139 ARG cc_start: 0.8189 (mmt90) cc_final: 0.7865 (mtt90) REVERT: c 219 ASP cc_start: 0.7795 (p0) cc_final: 0.7536 (p0) REVERT: c 221 LYS cc_start: 0.8536 (ttmt) cc_final: 0.8303 (tmmt) REVERT: c 233 TRP cc_start: 0.7017 (m-10) cc_final: 0.6578 (m-10) REVERT: c 242 ARG cc_start: 0.8209 (ttt180) cc_final: 0.7944 (ttt180) REVERT: c 251 LYS cc_start: 0.8317 (pttm) cc_final: 0.7841 (mmtt) REVERT: c 253 HIS cc_start: 0.8926 (p90) cc_final: 0.8289 (p-80) REVERT: c 296 SER cc_start: 0.8814 (m) cc_final: 0.8298 (p) REVERT: c 366 ILE cc_start: 0.9207 (OUTLIER) cc_final: 0.8935 (mp) REVERT: c 374 ILE cc_start: 0.8983 (pt) cc_final: 0.8750 (pt) REVERT: c 376 MET cc_start: 0.8346 (ttt) cc_final: 0.7992 (ttt) REVERT: c 377 VAL cc_start: 0.9014 (t) cc_final: 0.8746 (p) REVERT: c 381 THR cc_start: 0.9000 (m) cc_final: 0.8500 (p) REVERT: d 21 ASN cc_start: 0.8748 (t0) cc_final: 0.8168 (t0) REVERT: d 45 ILE cc_start: 0.8703 (mm) cc_final: 0.8405 (mm) REVERT: d 48 GLN cc_start: 0.8144 (tt0) cc_final: 0.7681 (tt0) REVERT: d 56 LYS cc_start: 0.7524 (mtmt) cc_final: 0.7157 (mtmt) REVERT: d 77 LYS cc_start: 0.9119 (mttt) cc_final: 0.8881 (ttmm) REVERT: d 82 HIS cc_start: 0.7252 (t-170) cc_final: 0.6873 (t-170) REVERT: d 95 HIS cc_start: 0.8493 (t-170) cc_final: 0.8230 (t-170) REVERT: d 102 GLN cc_start: 0.8399 (tm-30) cc_final: 0.7929 (tm-30) REVERT: d 129 GLU cc_start: 0.7408 (tt0) cc_final: 0.6925 (tt0) REVERT: d 130 PHE cc_start: 0.8993 (t80) cc_final: 0.8454 (t80) REVERT: d 166 MET cc_start: 0.7481 (ppp) cc_final: 0.6725 (ppp) REVERT: d 181 HIS cc_start: 0.8910 (t70) cc_final: 0.8630 (t-90) REVERT: d 219 ASP cc_start: 0.8189 (t0) cc_final: 0.7710 (p0) REVERT: d 262 LYS cc_start: 0.8470 (mmtm) cc_final: 0.8165 (mmtm) REVERT: d 276 LYS cc_start: 0.9201 (ptpt) cc_final: 0.8633 (ptpp) REVERT: d 287 ASP cc_start: 0.7991 (t70) cc_final: 0.7504 (t70) REVERT: d 333 LYS cc_start: 0.8409 (mttt) cc_final: 0.8161 (mttt) REVERT: d 353 VAL cc_start: 0.8178 (p) cc_final: 0.7890 (m) REVERT: d 357 TYR cc_start: 0.2045 (OUTLIER) cc_final: 0.0240 (m-10) REVERT: d 376 MET cc_start: 0.8762 (mtm) cc_final: 0.8517 (mtm) REVERT: d 394 ILE cc_start: 0.6372 (mt) cc_final: 0.5954 (mt) REVERT: d 397 TYR cc_start: 0.6872 (OUTLIER) cc_final: 0.6316 (p90) REVERT: d 398 LYS cc_start: 0.8757 (mttt) cc_final: 0.8380 (mttt) REVERT: e 64 TYR cc_start: 0.7812 (OUTLIER) cc_final: 0.7383 (t80) REVERT: e 68 MET cc_start: 0.2462 (mpp) cc_final: 0.1977 (tmm) REVERT: e 74 LYS cc_start: 0.6445 (mmmm) cc_final: 0.6007 (mmmm) REVERT: e 136 GLU cc_start: 0.7979 (mp0) cc_final: 0.7504 (mp0) REVERT: e 151 ASN cc_start: 0.7929 (m-40) cc_final: 0.6927 (p0) REVERT: e 203 ASP cc_start: 0.7916 (OUTLIER) cc_final: 0.6708 (p0) REVERT: e 309 GLU cc_start: 0.7299 (tt0) cc_final: 0.5986 (tt0) REVERT: e 310 ARG cc_start: 0.8141 (mmp80) cc_final: 0.7545 (mmp80) REVERT: e 324 GLU cc_start: 0.7506 (tt0) cc_final: 0.6773 (tt0) REVERT: e 344 ASN cc_start: 0.2402 (OUTLIER) cc_final: 0.0747 (p0) REVERT: e 371 CYS cc_start: 0.9077 (m) cc_final: 0.8743 (m) REVERT: e 384 TRP cc_start: 0.7463 (t60) cc_final: 0.7142 (t60) outliers start: 314 outliers final: 246 residues processed: 1754 average time/residue: 0.2108 time to fit residues: 603.7454 Evaluate side-chains 1852 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 273 poor density : 1579 time to evaluate : 0.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 22 CYS Chi-restraints excluded: chain 1 residue 93 VAL Chi-restraints excluded: chain 1 residue 95 PHE Chi-restraints excluded: chain 1 residue 96 CYS Chi-restraints excluded: chain 1 residue 160 TYR Chi-restraints excluded: chain 1 residue 199 VAL Chi-restraints excluded: chain 2 residue 3 VAL Chi-restraints excluded: chain 2 residue 39 LEU Chi-restraints excluded: chain 2 residue 57 VAL Chi-restraints excluded: chain 2 residue 71 SER Chi-restraints excluded: chain A residue 50 LYS Chi-restraints excluded: chain A residue 88 MET Chi-restraints excluded: chain A residue 103 MET Chi-restraints excluded: chain A residue 112 GLU Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 177 LYS Chi-restraints excluded: chain A residue 183 HIS Chi-restraints excluded: chain A residue 234 PHE Chi-restraints excluded: chain A residue 235 THR Chi-restraints excluded: chain A residue 244 TRP Chi-restraints excluded: chain A residue 270 GLU Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 303 LYS Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 329 CYS Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 370 VAL Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 387 HIS Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain A residue 404 SER Chi-restraints excluded: chain A residue 408 TRP Chi-restraints excluded: chain A residue 421 PHE Chi-restraints excluded: chain A residue 424 LEU Chi-restraints excluded: chain B residue 28 HIS Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 68 CYS Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 82 THR Chi-restraints excluded: chain B residue 142 TRP Chi-restraints excluded: chain B residue 241 PHE Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 306 GLU Chi-restraints excluded: chain B residue 321 TYR Chi-restraints excluded: chain B residue 339 VAL Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 406 THR Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 434 LEU Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain C residue 20 GLU Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 49 CYS Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 80 VAL Chi-restraints excluded: chain C residue 82 THR Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 146 ASP Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 185 VAL Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 218 THR Chi-restraints excluded: chain C residue 221 LYS Chi-restraints excluded: chain C residue 239 SER Chi-restraints excluded: chain C residue 264 LEU Chi-restraints excluded: chain C residue 294 THR Chi-restraints excluded: chain C residue 297 VAL Chi-restraints excluded: chain C residue 344 ASP Chi-restraints excluded: chain C residue 380 ASP Chi-restraints excluded: chain C residue 400 THR Chi-restraints excluded: chain C residue 418 THR Chi-restraints excluded: chain C residue 432 VAL Chi-restraints excluded: chain D residue 27 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 42 THR Chi-restraints excluded: chain D residue 132 MET Chi-restraints excluded: chain D residue 140 VAL Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain D residue 337 VAL Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 367 LYS Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain E residue 7 MET Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 13 ILE Chi-restraints excluded: chain E residue 20 GLU Chi-restraints excluded: chain E residue 42 THR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 61 LYS Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 111 SER Chi-restraints excluded: chain E residue 137 TYR Chi-restraints excluded: chain E residue 142 TRP Chi-restraints excluded: chain E residue 159 ASP Chi-restraints excluded: chain E residue 203 ASP Chi-restraints excluded: chain E residue 206 SER Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 218 THR Chi-restraints excluded: chain E residue 244 TRP Chi-restraints excluded: chain E residue 283 ILE Chi-restraints excluded: chain E residue 303 LYS Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 377 CYS Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 389 VAL Chi-restraints excluded: chain E residue 397 GLU Chi-restraints excluded: chain E residue 434 LEU Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 123 ASN Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 138 HIS Chi-restraints excluded: chain P residue 155 LYS Chi-restraints excluded: chain P residue 202 VAL Chi-restraints excluded: chain P residue 247 LYS Chi-restraints excluded: chain P residue 249 VAL Chi-restraints excluded: chain Q residue 118 LEU Chi-restraints excluded: chain Q residue 122 VAL Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 166 VAL Chi-restraints excluded: chain Q residue 193 VAL Chi-restraints excluded: chain Q residue 256 GLU Chi-restraints excluded: chain R residue 117 MET Chi-restraints excluded: chain R residue 189 HIS Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 242 VAL Chi-restraints excluded: chain R residue 246 GLN Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain S residue 155 LYS Chi-restraints excluded: chain S residue 158 ILE Chi-restraints excluded: chain S residue 245 ASN Chi-restraints excluded: chain S residue 261 TRP Chi-restraints excluded: chain T residue 113 THR Chi-restraints excluded: chain T residue 123 ASN Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 163 TYR Chi-restraints excluded: chain T residue 178 THR Chi-restraints excluded: chain T residue 193 VAL Chi-restraints excluded: chain T residue 197 ASN Chi-restraints excluded: chain T residue 201 THR Chi-restraints excluded: chain T residue 252 LYS Chi-restraints excluded: chain T residue 254 THR Chi-restraints excluded: chain T residue 256 GLU Chi-restraints excluded: chain a residue 3 ASP Chi-restraints excluded: chain a residue 15 TYR Chi-restraints excluded: chain a residue 16 ILE Chi-restraints excluded: chain a residue 27 CYS Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 103 CYS Chi-restraints excluded: chain a residue 127 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 195 VAL Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 221 LYS Chi-restraints excluded: chain a residue 273 VAL Chi-restraints excluded: chain a residue 317 THR Chi-restraints excluded: chain a residue 326 THR Chi-restraints excluded: chain a residue 329 ASN Chi-restraints excluded: chain a residue 346 HIS Chi-restraints excluded: chain a residue 357 TYR Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain a residue 377 VAL Chi-restraints excluded: chain b residue 16 ILE Chi-restraints excluded: chain b residue 27 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 53 PHE Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 114 HIS Chi-restraints excluded: chain b residue 139 ARG Chi-restraints excluded: chain b residue 156 LYS Chi-restraints excluded: chain b residue 166 MET Chi-restraints excluded: chain b residue 197 TYR Chi-restraints excluded: chain b residue 201 CYS Chi-restraints excluded: chain b residue 239 ARG Chi-restraints excluded: chain b residue 251 LYS Chi-restraints excluded: chain b residue 281 ILE Chi-restraints excluded: chain b residue 283 HIS Chi-restraints excluded: chain b residue 284 LEU Chi-restraints excluded: chain b residue 292 LEU Chi-restraints excluded: chain b residue 309 GLU Chi-restraints excluded: chain b residue 310 ARG Chi-restraints excluded: chain b residue 316 PHE Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 325 TYR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 368 LEU Chi-restraints excluded: chain b residue 390 ARG Chi-restraints excluded: chain c residue 15 TYR Chi-restraints excluded: chain c residue 28 ASP Chi-restraints excluded: chain c residue 94 HIS Chi-restraints excluded: chain c residue 131 ARG Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 199 CYS Chi-restraints excluded: chain c residue 205 ARG Chi-restraints excluded: chain c residue 213 HIS Chi-restraints excluded: chain c residue 226 TYR Chi-restraints excluded: chain c residue 288 HIS Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 336 TRP Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 355 TYR Chi-restraints excluded: chain c residue 358 ASN Chi-restraints excluded: chain c residue 365 ILE Chi-restraints excluded: chain c residue 366 ILE Chi-restraints excluded: chain c residue 371 CYS Chi-restraints excluded: chain c residue 379 CYS Chi-restraints excluded: chain c residue 402 ASN Chi-restraints excluded: chain d residue 13 ARG Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 71 LYS Chi-restraints excluded: chain d residue 90 SER Chi-restraints excluded: chain d residue 99 ILE Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain d residue 199 CYS Chi-restraints excluded: chain d residue 220 VAL Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 247 THR Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain d residue 279 THR Chi-restraints excluded: chain d residue 285 HIS Chi-restraints excluded: chain d residue 319 THR Chi-restraints excluded: chain d residue 324 GLU Chi-restraints excluded: chain d residue 357 TYR Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 382 SER Chi-restraints excluded: chain d residue 397 TYR Chi-restraints excluded: chain d residue 409 LEU Chi-restraints excluded: chain e residue 16 ILE Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 33 ILE Chi-restraints excluded: chain e residue 64 TYR Chi-restraints excluded: chain e residue 82 HIS Chi-restraints excluded: chain e residue 99 ILE Chi-restraints excluded: chain e residue 114 HIS Chi-restraints excluded: chain e residue 127 LYS Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain e residue 155 HIS Chi-restraints excluded: chain e residue 156 LYS Chi-restraints excluded: chain e residue 198 TYR Chi-restraints excluded: chain e residue 203 ASP Chi-restraints excluded: chain e residue 221 LYS Chi-restraints excluded: chain e residue 224 ARG Chi-restraints excluded: chain e residue 239 ARG Chi-restraints excluded: chain e residue 260 LYS Chi-restraints excluded: chain e residue 264 ILE Chi-restraints excluded: chain e residue 279 THR Chi-restraints excluded: chain e residue 317 THR Chi-restraints excluded: chain e residue 321 GLU Chi-restraints excluded: chain e residue 326 THR Chi-restraints excluded: chain e residue 344 ASN Chi-restraints excluded: chain e residue 395 THR Chi-restraints excluded: chain e residue 397 TYR Chi-restraints excluded: chain e residue 409 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 502 optimal weight: 0.6980 chunk 345 optimal weight: 8.9990 chunk 248 optimal weight: 0.8980 chunk 199 optimal weight: 0.0470 chunk 521 optimal weight: 6.9990 chunk 538 optimal weight: 4.9990 chunk 193 optimal weight: 9.9990 chunk 336 optimal weight: 10.0000 chunk 141 optimal weight: 6.9990 chunk 418 optimal weight: 2.9990 chunk 375 optimal weight: 5.9990 overall best weight: 1.9282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** 2 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 118 HIS A 187 ASN ** B 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 102 GLN C 118 HIS ** C 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 118 HIS D 130 GLN ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 363 HIS ** D 395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 100 ASN ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 219 ASN ** E 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 356 HIS E 363 HIS ** E 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 138 HIS ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 151 ASN ** a 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 230 ASN ** b 330 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 330 HIS ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 350 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3943 r_free = 0.3943 target = 0.136485 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.108497 restraints weight = 101476.347| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3584 r_free = 0.3584 target = 0.111949 restraints weight = 54102.548| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.114196 restraints weight = 34333.540| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 52)----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.115678 restraints weight = 24657.788| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 47)----------------| | r_work = 0.3653 r_free = 0.3653 target = 0.116664 restraints weight = 19434.298| |-----------------------------------------------------------------------------| r_work (final): 0.3654 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7549 moved from start: 0.8162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 44190 Z= 0.166 Angle : 0.872 21.742 60302 Z= 0.433 Chirality : 0.050 0.426 6762 Planarity : 0.006 0.105 7722 Dihedral : 7.602 77.211 6450 Min Nonbonded Distance : 2.406 Molprobity Statistics. All-atom Clashscore : 15.66 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.70 % Favored : 91.10 % Rotamer: Outliers : 5.42 % Allowed : 33.75 % Favored : 60.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.40 % 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: -1.91 (0.11), residues: 5497 helix: -0.58 (0.23), residues: 536 sheet: -0.58 (0.14), residues: 1321 loop : -1.74 (0.10), residues: 3640 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG e 310 TYR 0.028 0.002 TYR R 186 PHE 0.032 0.002 PHE E 81 TRP 0.044 0.002 TRP D 410 HIS 0.018 0.001 HIS P 138 Details of bonding type rmsd/Z covalent geometry : bond 0.00381 / 0.16 (44101) covalent geometry : angle 0.84975 / 0.43 (60112) SS BOND : bond 0.00440 / 0.28 ( 74) SS BOND : angle 2.06711 / 1.28 ( 148) hydrogen bonds : bond 0.03812 / 2.40 ( 1236) hydrogen bonds : angle 6.00671 / 4.12 ( 3048) Misc. bond : bond 0.00056 / 0.03 ( 1) link_BETA1-4 : bond 0.03396 / 1.60 ( 8) link_BETA1-4 : angle 7.66552 / 5.31 ( 24) link_NAG-ASN : bond 0.00774 / 0.54 ( 6) link_NAG-ASN : angle 4.68397 / 2.46 ( 18) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10994 Ramachandran restraints generated. 5497 Oldfield, 0 Emsley, 5497 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1861 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 256 poor density : 1605 time to evaluate : 1.044 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: 1 10 GLU cc_start: 0.7273 (pp20) cc_final: 0.5763 (pm20) REVERT: 1 12 LYS cc_start: 0.8789 (mmmm) cc_final: 0.8157 (mmmm) REVERT: 1 57 THR cc_start: 0.7468 (m) cc_final: 0.6959 (p) REVERT: 1 73 ASP cc_start: 0.6894 (t70) cc_final: 0.6159 (p0) REVERT: 1 81 MET cc_start: 0.7127 (tmm) cc_final: 0.6564 (tmm) REVERT: 1 96 CYS cc_start: 0.4175 (OUTLIER) cc_final: 0.3744 (m) REVERT: 2 41 TRP cc_start: 0.7022 (m100) cc_final: 0.5954 (m100) REVERT: A 9 ASN cc_start: 0.8597 (t0) cc_final: 0.7967 (t0) REVERT: A 75 ASP cc_start: 0.8413 (m-30) cc_final: 0.8108 (m-30) REVERT: A 85 TYR cc_start: 0.8128 (t80) cc_final: 0.7805 (t80) REVERT: A 97 ASP cc_start: 0.9077 (t0) cc_final: 0.8787 (t0) REVERT: A 120 LYS cc_start: 0.8237 (mtmm) cc_final: 0.7913 (mtpt) REVERT: A 130 GLN cc_start: 0.8186 (pt0) cc_final: 0.7757 (pt0) REVERT: A 132 MET cc_start: 0.8606 (tpp) cc_final: 0.8004 (tpp) REVERT: A 152 GLU cc_start: 0.7633 (mt-10) cc_final: 0.7194 (mt-10) REVERT: A 187 ASN cc_start: 0.8654 (m-40) cc_final: 0.8358 (t0) REVERT: A 200 SER cc_start: 0.9017 (t) cc_final: 0.8671 (t) REVERT: A 215 TYR cc_start: 0.5217 (m-80) cc_final: 0.4875 (m-80) REVERT: A 223 GLN cc_start: 0.8724 (mm-40) cc_final: 0.8362 (mm110) REVERT: A 303 LYS cc_start: 0.9028 (OUTLIER) cc_final: 0.8281 (tmmm) REVERT: A 367 LYS cc_start: 0.8916 (ptmt) cc_final: 0.8499 (ptmt) REVERT: A 412 LYS cc_start: 0.8429 (tptp) cc_final: 0.7691 (tptp) REVERT: B 15 TYR cc_start: 0.8565 (t80) cc_final: 0.8045 (t80) REVERT: B 45 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7090 (mm-30) REVERT: B 52 LYS cc_start: 0.8148 (ttmm) cc_final: 0.7915 (ttmm) REVERT: B 54 LYS cc_start: 0.8770 (ptpp) cc_final: 0.8532 (ptpp) REVERT: B 71 LYS cc_start: 0.9009 (mmmm) cc_final: 0.8455 (mmtm) REVERT: B 85 TYR cc_start: 0.7265 (OUTLIER) cc_final: 0.6942 (t80) REVERT: B 102 GLN cc_start: 0.8227 (tm-30) cc_final: 0.7903 (tm-30) REVERT: B 123 LYS cc_start: 0.7932 (mtpp) cc_final: 0.7661 (mtpp) REVERT: B 159 ASP cc_start: 0.8180 (p0) cc_final: 0.7703 (p0) REVERT: B 192 GLU cc_start: 0.2711 (tt0) cc_final: 0.1286 (mt-10) REVERT: B 209 SER cc_start: 0.9225 (m) cc_final: 0.8842 (p) REVERT: B 218 THR cc_start: 0.8717 (p) cc_final: 0.8100 (t) REVERT: B 293 GLU cc_start: 0.8049 (mp0) cc_final: 0.7740 (mp0) REVERT: B 322 LYS cc_start: 0.9103 (ttpp) cc_final: 0.8764 (pttp) REVERT: B 341 LYS cc_start: 0.9039 (tptm) cc_final: 0.8715 (ttmm) REVERT: B 385 LYS cc_start: 0.8473 (mppt) cc_final: 0.7929 (ptpp) REVERT: B 414 LEU cc_start: 0.8833 (mt) cc_final: 0.8555 (mt) REVERT: C 10 LYS cc_start: 0.8323 (mppt) cc_final: 0.7616 (mppt) REVERT: C 31 ILE cc_start: 0.8957 (mt) cc_final: 0.8730 (mm) REVERT: C 45 GLU cc_start: 0.8788 (mm-30) cc_final: 0.8516 (mm-30) REVERT: C 79 GLN cc_start: 0.8327 (tp-100) cc_final: 0.7736 (tm-30) REVERT: C 88 MET cc_start: 0.8389 (mmm) cc_final: 0.8136 (mmt) REVERT: C 99 GLU cc_start: 0.7670 (tp30) cc_final: 0.7244 (tp30) REVERT: C 123 LYS cc_start: 0.8645 (tptp) cc_final: 0.8344 (ttmm) REVERT: C 132 MET cc_start: 0.8052 (tpp) cc_final: 0.7629 (tpt) REVERT: C 163 ILE cc_start: 0.8647 (mt) cc_final: 0.8365 (mm) REVERT: C 177 LYS cc_start: 0.8564 (mttt) cc_final: 0.7880 (mtmt) REVERT: C 189 ASP cc_start: 0.8284 (p0) cc_final: 0.7943 (p0) REVERT: C 218 THR cc_start: 0.9025 (OUTLIER) cc_final: 0.8496 (p) REVERT: C 219 ASN cc_start: 0.9278 (t0) cc_final: 0.8903 (t0) REVERT: C 246 ARG cc_start: 0.7717 (tmt170) cc_final: 0.7494 (tmt170) REVERT: C 271 ASN cc_start: 0.8319 (m-40) cc_final: 0.7643 (t0) REVERT: C 299 ASP cc_start: 0.8154 (t0) cc_final: 0.7215 (t0) REVERT: C 301 GLU cc_start: 0.7900 (tp30) cc_final: 0.7373 (tp30) REVERT: C 303 LYS cc_start: 0.8264 (ptpp) cc_final: 0.7689 (ptpp) REVERT: C 306 GLU cc_start: 0.7855 (tm-30) cc_final: 0.7604 (mt-10) REVERT: C 308 THR cc_start: 0.7876 (m) cc_final: 0.7642 (p) REVERT: C 322 LYS cc_start: 0.8478 (mmtm) cc_final: 0.8089 (mmtm) REVERT: C 325 LYS cc_start: 0.8748 (ttpp) cc_final: 0.8165 (ttpp) REVERT: C 369 GLN cc_start: 0.8611 (mp10) cc_final: 0.8275 (mt0) REVERT: C 380 ASP cc_start: 0.8148 (OUTLIER) cc_final: 0.7208 (m-30) REVERT: C 409 SER cc_start: 0.9307 (t) cc_final: 0.9073 (p) REVERT: D 7 MET cc_start: 0.8246 (ppp) cc_final: 0.7798 (ppp) REVERT: D 10 LYS cc_start: 0.8851 (mttt) cc_final: 0.8602 (mttt) REVERT: D 16 LYS cc_start: 0.8793 (mtmt) cc_final: 0.8466 (mtmt) REVERT: D 18 LEU cc_start: 0.8138 (OUTLIER) cc_final: 0.7915 (mm) REVERT: D 71 LYS cc_start: 0.8619 (mttt) cc_final: 0.8369 (mmtm) REVERT: D 85 TYR cc_start: 0.8159 (t80) cc_final: 0.7859 (t80) REVERT: D 88 MET cc_start: 0.8565 (mtm) cc_final: 0.8338 (mtm) REVERT: D 110 ARG cc_start: 0.8259 (mtm110) cc_final: 0.8013 (mtp-110) REVERT: D 112 GLU cc_start: 0.8628 (mt-10) cc_final: 0.8279 (tt0) REVERT: D 159 ASP cc_start: 0.8026 (t0) cc_final: 0.7673 (t0) REVERT: D 175 ASP cc_start: 0.8232 (t0) cc_final: 0.7665 (t0) REVERT: D 192 GLU cc_start: 0.8058 (mm-30) cc_final: 0.7767 (mm-30) REVERT: D 197 LYS cc_start: 0.8638 (mtpt) cc_final: 0.8162 (mtpt) REVERT: D 217 ASN cc_start: 0.8443 (t0) cc_final: 0.8089 (t0) REVERT: D 247 ASP cc_start: 0.7362 (p0) cc_final: 0.6899 (p0) REVERT: D 293 GLU cc_start: 0.8503 (mp0) cc_final: 0.8233 (pm20) REVERT: D 301 GLU cc_start: 0.8070 (tp30) cc_final: 0.7695 (tm-30) REVERT: D 303 LYS cc_start: 0.8896 (ttpt) cc_final: 0.8432 (ttpt) REVERT: D 318 THR cc_start: 0.8193 (p) cc_final: 0.7193 (p) REVERT: D 342 GLU cc_start: 0.8078 (tp30) cc_final: 0.7537 (tp30) REVERT: E 9 ASN cc_start: 0.8321 (t0) cc_final: 0.7610 (t0) REVERT: E 20 GLU cc_start: 0.6821 (OUTLIER) cc_final: 0.6525 (mp0) REVERT: E 45 GLU cc_start: 0.7932 (mm-30) cc_final: 0.7603 (mm-30) REVERT: E 48 THR cc_start: 0.8081 (t) cc_final: 0.7728 (p) REVERT: E 54 LYS cc_start: 0.8267 (tppt) cc_final: 0.7954 (tppt) REVERT: E 105 GLU cc_start: 0.7685 (pt0) cc_final: 0.7380 (pt0) REVERT: E 110 ARG cc_start: 0.7539 (ttp80) cc_final: 0.7330 (ttp80) REVERT: E 120 LYS cc_start: 0.7848 (mttt) cc_final: 0.7490 (mttp) REVERT: E 171 TRP cc_start: 0.8322 (t60) cc_final: 0.7898 (t60) REVERT: E 174 PHE cc_start: 0.8301 (m-80) cc_final: 0.8006 (m-80) REVERT: E 175 ASP cc_start: 0.7628 (m-30) cc_final: 0.7255 (m-30) REVERT: E 187 ASN cc_start: 0.8542 (t0) cc_final: 0.8231 (t0) REVERT: E 197 LYS cc_start: 0.8103 (mmmt) cc_final: 0.7635 (mmmt) REVERT: E 200 SER cc_start: 0.8412 (p) cc_final: 0.8081 (p) REVERT: E 215 TYR cc_start: 0.7591 (t80) cc_final: 0.7122 (t80) REVERT: E 217 ASN cc_start: 0.7845 (m-40) cc_final: 0.7143 (m-40) REVERT: E 221 LYS cc_start: 0.6798 (ttpp) cc_final: 0.6369 (ttpp) REVERT: E 270 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7464 (mt-10) REVERT: E 341 LYS cc_start: 0.9379 (ttpt) cc_final: 0.8999 (ttpp) REVERT: E 347 LEU cc_start: 0.8537 (pt) cc_final: 0.8097 (pt) REVERT: E 391 TYR cc_start: 0.6126 (m-10) cc_final: 0.5899 (m-10) REVERT: P 132 ARG cc_start: 0.8509 (mpp80) cc_final: 0.8199 (mpp80) REVERT: P 134 PHE cc_start: 0.8003 (m-80) cc_final: 0.7636 (m-80) REVERT: P 145 ASN cc_start: 0.7606 (p0) cc_final: 0.7386 (p0) REVERT: P 147 GLN cc_start: 0.7977 (pt0) cc_final: 0.7742 (pm20) REVERT: P 176 GLN cc_start: 0.7904 (tm-30) cc_final: 0.7296 (tm-30) REVERT: P 186 TYR cc_start: 0.7357 (m-80) cc_final: 0.6883 (m-80) REVERT: P 214 ARG cc_start: 0.7755 (mmm-85) cc_final: 0.7249 (mmm-85) REVERT: P 222 ARG cc_start: 0.7603 (mtm110) cc_final: 0.6760 (ttp-110) REVERT: P 223 VAL cc_start: 0.8572 (t) cc_final: 0.8163 (t) REVERT: Q 132 ARG cc_start: 0.7540 (ttp-170) cc_final: 0.7310 (ttp-170) REVERT: Q 143 ILE cc_start: 0.7284 (mm) cc_final: 0.7074 (mt) REVERT: Q 162 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7767 (tt0) REVERT: Q 226 ILE cc_start: 0.8504 (mt) cc_final: 0.8278 (mm) REVERT: R 104 MET cc_start: 0.1624 (tpt) cc_final: 0.0869 (tpt) REVERT: R 117 MET cc_start: 0.8188 (OUTLIER) cc_final: 0.7957 (mmm) REVERT: R 129 VAL cc_start: 0.9083 (t) cc_final: 0.8570 (m) REVERT: R 160 ASP cc_start: 0.7431 (t0) cc_final: 0.7210 (t0) REVERT: R 162 GLU cc_start: 0.8040 (mt-10) cc_final: 0.7778 (mt-10) REVERT: R 168 GLN cc_start: 0.8880 (mp10) cc_final: 0.7711 (tm-30) REVERT: R 171 LYS cc_start: 0.9031 (ttpt) cc_final: 0.8635 (ttpt) REVERT: R 211 ASP cc_start: 0.8669 (t0) cc_final: 0.8411 (t0) REVERT: R 214 ARG cc_start: 0.8969 (mmt-90) cc_final: 0.8739 (mmt180) REVERT: S 104 MET cc_start: 0.6835 (ptt) cc_final: 0.6621 (ptt) REVERT: S 112 LYS cc_start: 0.9238 (mmmt) cc_final: 0.8897 (mmmt) REVERT: S 114 PHE cc_start: 0.8551 (m-80) cc_final: 0.8270 (m-80) REVERT: S 117 MET cc_start: 0.8797 (tpp) cc_final: 0.8495 (tpp) REVERT: S 132 ARG cc_start: 0.8192 (mtt-85) cc_final: 0.7897 (ttt-90) REVERT: S 135 LYS cc_start: 0.9049 (tttt) cc_final: 0.8390 (ttpp) REVERT: S 199 ARG cc_start: 0.6873 (mmm160) cc_final: 0.5813 (mmt180) REVERT: S 214 ARG cc_start: 0.8316 (mmt180) cc_final: 0.7836 (mmt180) REVERT: S 244 TRP cc_start: 0.8145 (m-90) cc_final: 0.7807 (m-90) REVERT: S 247 LYS cc_start: 0.8690 (mttt) cc_final: 0.8305 (mmtt) REVERT: S 253 ASP cc_start: 0.7704 (t0) cc_final: 0.7177 (t0) REVERT: S 261 TRP cc_start: 0.2801 (OUTLIER) cc_final: -0.0081 (m-90) REVERT: T 160 ASP cc_start: 0.8064 (t0) cc_final: 0.7630 (t0) REVERT: a 35 GLU cc_start: 0.8380 (tm-30) cc_final: 0.7674 (tm-30) REVERT: a 37 ARG cc_start: 0.8025 (mmm-85) cc_final: 0.7672 (mmm-85) REVERT: a 64 TYR cc_start: 0.7990 (m-80) cc_final: 0.7609 (m-10) REVERT: a 80 ASN cc_start: 0.8306 (t0) cc_final: 0.7971 (t0) REVERT: a 147 GLU cc_start: 0.8306 (pt0) cc_final: 0.7542 (pt0) REVERT: a 219 ASP cc_start: 0.7640 (t70) cc_final: 0.6253 (t70) REVERT: a 222 GLN cc_start: 0.8355 (mt0) cc_final: 0.7568 (mt0) REVERT: a 262 LYS cc_start: 0.8399 (mtpp) cc_final: 0.7872 (mtpp) REVERT: a 357 TYR cc_start: 0.1185 (OUTLIER) cc_final: -0.0098 (m-80) REVERT: a 376 MET cc_start: 0.8425 (mmm) cc_final: 0.8032 (mmm) REVERT: b 48 GLN cc_start: 0.8372 (tt0) cc_final: 0.7523 (tt0) REVERT: b 49 THR cc_start: 0.8660 (OUTLIER) cc_final: 0.8242 (p) REVERT: b 119 ARG cc_start: 0.7526 (mmm160) cc_final: 0.7287 (mmm160) REVERT: b 120 HIS cc_start: 0.7445 (m-70) cc_final: 0.6962 (m-70) REVERT: b 143 GLU cc_start: 0.8382 (pt0) cc_final: 0.7968 (pt0) REVERT: b 155 HIS cc_start: 0.8323 (p90) cc_final: 0.7955 (p90) REVERT: b 166 MET cc_start: 0.7211 (OUTLIER) cc_final: 0.6860 (ppp) REVERT: b 167 HIS cc_start: 0.7110 (p90) cc_final: 0.6374 (p90) REVERT: b 270 GLU cc_start: 0.8255 (mm-30) cc_final: 0.7912 (tp30) REVERT: b 276 LYS cc_start: 0.8846 (ptmt) cc_final: 0.8453 (ptmt) REVERT: b 284 LEU cc_start: 0.8887 (OUTLIER) cc_final: 0.7813 (pp) REVERT: b 292 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8063 (tp) REVERT: b 306 GLN cc_start: 0.8405 (pm20) cc_final: 0.7207 (pm20) REVERT: b 321 GLU cc_start: 0.7835 (tp30) cc_final: 0.6931 (tp30) REVERT: b 327 TRP cc_start: 0.8926 (t-100) cc_final: 0.8383 (t-100) REVERT: b 353 VAL cc_start: 0.7037 (OUTLIER) cc_final: 0.6161 (t) REVERT: b 357 TYR cc_start: 0.6197 (m-10) cc_final: 0.5721 (m-80) REVERT: b 379 CYS cc_start: 0.8628 (m) cc_final: 0.8310 (m) REVERT: b 390 ARG cc_start: 0.8103 (OUTLIER) cc_final: 0.7729 (ppt90) REVERT: c 10 LYS cc_start: 0.8808 (mmmm) cc_final: 0.8565 (mtpt) REVERT: c 16 ILE cc_start: 0.8848 (tt) cc_final: 0.8262 (mm) REVERT: c 34 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.7505 (tt0) REVERT: c 52 MET cc_start: 0.7618 (mtt) cc_final: 0.6369 (mpp) REVERT: c 68 MET cc_start: 0.6932 (mmm) cc_final: 0.6608 (mmm) REVERT: c 86 SER cc_start: 0.8908 (m) cc_final: 0.8689 (p) REVERT: c 102 GLN cc_start: 0.8683 (tt0) cc_final: 0.8471 (tt0) REVERT: c 137 LYS cc_start: 0.8980 (mmtp) cc_final: 0.8474 (mmtm) REVERT: c 139 ARG cc_start: 0.8203 (mmt90) cc_final: 0.7895 (mtt90) REVERT: c 219 ASP cc_start: 0.7831 (p0) cc_final: 0.7615 (p0) REVERT: c 233 TRP cc_start: 0.7219 (m-10) cc_final: 0.6678 (m-10) REVERT: c 242 ARG cc_start: 0.8183 (ttt180) cc_final: 0.7940 (ttt180) REVERT: c 251 LYS cc_start: 0.8363 (pttm) cc_final: 0.7872 (mmtt) REVERT: c 253 HIS cc_start: 0.8841 (p90) cc_final: 0.8253 (p90) REVERT: c 366 ILE cc_start: 0.9161 (OUTLIER) cc_final: 0.8894 (mp) REVERT: c 374 ILE cc_start: 0.8933 (pt) cc_final: 0.8712 (pt) REVERT: c 377 VAL cc_start: 0.8977 (t) cc_final: 0.8714 (p) REVERT: c 381 THR cc_start: 0.8955 (m) cc_final: 0.8462 (p) REVERT: d 21 ASN cc_start: 0.8663 (t0) cc_final: 0.8081 (t0) REVERT: d 45 ILE cc_start: 0.8651 (mm) cc_final: 0.8369 (mm) REVERT: d 48 GLN cc_start: 0.8096 (tt0) cc_final: 0.7634 (tt0) REVERT: d 56 LYS cc_start: 0.7475 (mtmt) cc_final: 0.7103 (mtmt) REVERT: d 82 HIS cc_start: 0.7293 (t-170) cc_final: 0.6904 (t-170) REVERT: d 95 HIS cc_start: 0.8472 (t-170) cc_final: 0.8235 (t-170) REVERT: d 102 GLN cc_start: 0.8374 (tm-30) cc_final: 0.7840 (tm-30) REVERT: d 129 GLU cc_start: 0.7533 (tt0) cc_final: 0.7215 (tt0) REVERT: d 137 LYS cc_start: 0.8967 (mtpp) cc_final: 0.8541 (mttt) REVERT: d 166 MET cc_start: 0.7485 (ppp) cc_final: 0.6832 (ppp) REVERT: d 181 HIS cc_start: 0.8950 (t70) cc_final: 0.8648 (t-90) REVERT: d 219 ASP cc_start: 0.8182 (t0) cc_final: 0.7643 (p0) REVERT: d 251 LYS cc_start: 0.8322 (ptpp) cc_final: 0.7797 (mmtp) REVERT: d 260 LYS cc_start: 0.8794 (ptmt) cc_final: 0.8492 (ptmt) REVERT: d 276 LYS cc_start: 0.9082 (ptpt) cc_final: 0.8471 (ptpp) REVERT: d 287 ASP cc_start: 0.8007 (t70) cc_final: 0.7522 (t70) REVERT: d 310 ARG cc_start: 0.8203 (mtm-85) cc_final: 0.7833 (mtm-85) REVERT: d 353 VAL cc_start: 0.8104 (p) cc_final: 0.7816 (m) REVERT: d 357 TYR cc_start: 0.1867 (OUTLIER) cc_final: 0.0005 (m-10) REVERT: d 376 MET cc_start: 0.8781 (mtm) cc_final: 0.8522 (mtm) REVERT: d 394 ILE cc_start: 0.6052 (mt) cc_final: 0.5257 (mt) REVERT: d 397 TYR cc_start: 0.6819 (OUTLIER) cc_final: 0.5595 (m-80) REVERT: d 398 LYS cc_start: 0.8725 (mttt) cc_final: 0.8400 (mttt) REVERT: e 64 TYR cc_start: 0.7836 (OUTLIER) cc_final: 0.7416 (t80) REVERT: e 68 MET cc_start: 0.2481 (mpp) cc_final: 0.1723 (tmm) REVERT: e 74 LYS cc_start: 0.6677 (mmmm) cc_final: 0.6177 (mmmm) REVERT: e 136 GLU cc_start: 0.7851 (mp0) cc_final: 0.7514 (mp0) REVERT: e 151 ASN cc_start: 0.7923 (m-40) cc_final: 0.6912 (p0) REVERT: e 203 ASP cc_start: 0.7980 (OUTLIER) cc_final: 0.6859 (p0) REVERT: e 239 ARG cc_start: 0.5299 (OUTLIER) cc_final: 0.4692 (mmt90) REVERT: e 309 GLU cc_start: 0.7469 (tt0) cc_final: 0.5759 (tt0) REVERT: e 310 ARG cc_start: 0.8229 (mmp80) cc_final: 0.7668 (mmp80) REVERT: e 324 GLU cc_start: 0.7480 (tt0) cc_final: 0.6910 (tt0) REVERT: e 325 TYR cc_start: 0.8208 (p90) cc_final: 0.7700 (p90) REVERT: e 344 ASN cc_start: 0.2264 (OUTLIER) cc_final: 0.0553 (p0) REVERT: e 371 CYS cc_start: 0.9102 (m) cc_final: 0.8720 (p) outliers start: 256 outliers final: 216 residues processed: 1723 average time/residue: 0.2127 time to fit residues: 592.2546 Evaluate side-chains 1814 residues out of total 4720 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 240 poor density : 1574 time to evaluate : 1.417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 22 CYS Chi-restraints excluded: chain 1 residue 93 VAL Chi-restraints excluded: chain 1 residue 95 PHE Chi-restraints excluded: chain 1 residue 96 CYS Chi-restraints excluded: chain 1 residue 160 TYR Chi-restraints excluded: chain 1 residue 199 VAL Chi-restraints excluded: chain 2 residue 3 VAL Chi-restraints excluded: chain 2 residue 39 LEU Chi-restraints excluded: chain 2 residue 57 VAL Chi-restraints excluded: chain 2 residue 71 SER Chi-restraints excluded: chain A residue 88 MET Chi-restraints excluded: chain A residue 103 MET Chi-restraints excluded: chain A residue 112 GLU Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 183 HIS Chi-restraints excluded: chain A residue 234 PHE Chi-restraints excluded: chain A residue 235 THR Chi-restraints excluded: chain A residue 244 TRP Chi-restraints excluded: chain A residue 270 GLU Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 303 LYS Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 329 CYS Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 370 VAL Chi-restraints excluded: chain A residue 371 CYS Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 377 CYS Chi-restraints excluded: chain A residue 387 HIS Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain A residue 408 TRP Chi-restraints excluded: chain A residue 421 PHE Chi-restraints excluded: chain B residue 7 MET Chi-restraints excluded: chain B residue 28 HIS Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 68 CYS Chi-restraints excluded: chain B residue 78 CYS Chi-restraints excluded: chain B residue 82 THR Chi-restraints excluded: chain B residue 85 TYR Chi-restraints excluded: chain B residue 142 TRP Chi-restraints excluded: chain B residue 171 TRP Chi-restraints excluded: chain B residue 241 PHE Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 321 TYR Chi-restraints excluded: chain B residue 339 VAL Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 406 THR Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain B residue 434 LEU Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain C residue 20 GLU Chi-restraints excluded: chain C residue 49 CYS Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 102 GLN Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 218 THR Chi-restraints excluded: chain C residue 221 LYS Chi-restraints excluded: chain C residue 264 LEU Chi-restraints excluded: chain C residue 294 THR Chi-restraints excluded: chain C residue 297 VAL Chi-restraints excluded: chain C residue 344 ASP Chi-restraints excluded: chain C residue 380 ASP Chi-restraints excluded: chain C residue 400 THR Chi-restraints excluded: chain C residue 418 THR Chi-restraints excluded: chain C residue 432 VAL Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 42 THR Chi-restraints excluded: chain D residue 132 MET Chi-restraints excluded: chain D residue 140 VAL Chi-restraints excluded: chain D residue 337 VAL Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 367 LYS Chi-restraints excluded: chain D residue 368 LEU Chi-restraints excluded: chain D residue 387 HIS Chi-restraints excluded: chain E residue 7 MET Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 13 ILE Chi-restraints excluded: chain E residue 20 GLU Chi-restraints excluded: chain E residue 42 THR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 100 ASN Chi-restraints excluded: chain E residue 111 SER Chi-restraints excluded: chain E residue 137 TYR Chi-restraints excluded: chain E residue 142 TRP Chi-restraints excluded: chain E residue 159 ASP Chi-restraints excluded: chain E residue 203 ASP Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 218 THR Chi-restraints excluded: chain E residue 244 TRP Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 356 HIS Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 377 CYS Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 389 VAL Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 123 ASN Chi-restraints excluded: chain P residue 129 VAL Chi-restraints excluded: chain P residue 155 LYS Chi-restraints excluded: chain P residue 202 VAL Chi-restraints excluded: chain P residue 247 LYS Chi-restraints excluded: chain P residue 249 VAL Chi-restraints excluded: chain Q residue 116 ILE Chi-restraints excluded: chain Q residue 118 LEU Chi-restraints excluded: chain Q residue 122 VAL Chi-restraints excluded: chain Q residue 155 LYS Chi-restraints excluded: chain Q residue 166 VAL Chi-restraints excluded: chain R residue 117 MET Chi-restraints excluded: chain R residue 189 HIS Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 231 VAL Chi-restraints excluded: chain R residue 242 VAL Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain S residue 123 ASN Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain S residue 155 LYS Chi-restraints excluded: chain S residue 158 ILE Chi-restraints excluded: chain S residue 171 LYS Chi-restraints excluded: chain S residue 245 ASN Chi-restraints excluded: chain S residue 261 TRP Chi-restraints excluded: chain T residue 113 THR Chi-restraints excluded: chain T residue 123 ASN Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 163 TYR Chi-restraints excluded: chain T residue 193 VAL Chi-restraints excluded: chain T residue 197 ASN Chi-restraints excluded: chain T residue 201 THR Chi-restraints excluded: chain T residue 252 LYS Chi-restraints excluded: chain T residue 254 THR Chi-restraints excluded: chain T residue 256 GLU Chi-restraints excluded: chain a residue 3 ASP Chi-restraints excluded: chain a residue 15 TYR Chi-restraints excluded: chain a residue 16 ILE Chi-restraints excluded: chain a residue 27 CYS Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 103 CYS Chi-restraints excluded: chain a residue 127 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 195 VAL Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 221 LYS Chi-restraints excluded: chain a residue 273 VAL Chi-restraints excluded: chain a residue 317 THR Chi-restraints excluded: chain a residue 326 THR Chi-restraints excluded: chain a residue 329 ASN Chi-restraints excluded: chain a residue 346 HIS Chi-restraints excluded: chain a residue 357 TYR Chi-restraints excluded: chain a residue 371 CYS Chi-restraints excluded: chain a residue 399 LEU Chi-restraints excluded: chain b residue 16 ILE Chi-restraints excluded: chain b residue 27 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 53 PHE Chi-restraints excluded: chain b residue 71 LYS Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 114 HIS Chi-restraints excluded: chain b residue 139 ARG Chi-restraints excluded: chain b residue 156 LYS Chi-restraints excluded: chain b residue 166 MET Chi-restraints excluded: chain b residue 201 CYS Chi-restraints excluded: chain b residue 239 ARG Chi-restraints excluded: chain b residue 251 LYS Chi-restraints excluded: chain b residue 281 ILE Chi-restraints excluded: chain b residue 283 HIS Chi-restraints excluded: chain b residue 284 LEU Chi-restraints excluded: chain b residue 292 LEU Chi-restraints excluded: chain b residue 309 GLU Chi-restraints excluded: chain b residue 310 ARG Chi-restraints excluded: chain b residue 316 PHE Chi-restraints excluded: chain b residue 318 VAL Chi-restraints excluded: chain b residue 325 TYR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 368 LEU Chi-restraints excluded: chain b residue 390 ARG Chi-restraints excluded: chain c residue 28 ASP Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 94 HIS Chi-restraints excluded: chain c residue 131 ARG Chi-restraints excluded: chain c residue 199 CYS Chi-restraints excluded: chain c residue 205 ARG Chi-restraints excluded: chain c residue 213 HIS Chi-restraints excluded: chain c residue 226 TYR Chi-restraints excluded: chain c residue 288 HIS Chi-restraints excluded: chain c residue 315 ASN Chi-restraints excluded: chain c residue 336 TRP Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 365 ILE Chi-restraints excluded: chain c residue 366 ILE Chi-restraints excluded: chain c residue 371 CYS Chi-restraints excluded: chain c residue 402 ASN Chi-restraints excluded: chain d residue 13 ARG Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 90 SER Chi-restraints excluded: chain d residue 99 ILE Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 199 CYS Chi-restraints excluded: chain d residue 220 VAL Chi-restraints excluded: chain d residue 228 ILE Chi-restraints excluded: chain d residue 247 THR Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain d residue 279 THR Chi-restraints excluded: chain d residue 319 THR Chi-restraints excluded: chain d residue 324 GLU Chi-restraints excluded: chain d residue 357 TYR Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 382 SER Chi-restraints excluded: chain d residue 397 TYR Chi-restraints excluded: chain e residue 16 ILE Chi-restraints excluded: chain e residue 64 TYR Chi-restraints excluded: chain e residue 82 HIS Chi-restraints excluded: chain e residue 99 ILE Chi-restraints excluded: chain e residue 114 HIS Chi-restraints excluded: chain e residue 127 LYS Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain e residue 156 LYS Chi-restraints excluded: chain e residue 198 TYR Chi-restraints excluded: chain e residue 203 ASP Chi-restraints excluded: chain e residue 221 LYS Chi-restraints excluded: chain e residue 224 ARG Chi-restraints excluded: chain e residue 239 ARG Chi-restraints excluded: chain e residue 260 LYS Chi-restraints excluded: chain e residue 264 ILE Chi-restraints excluded: chain e residue 279 THR Chi-restraints excluded: chain e residue 317 THR Chi-restraints excluded: chain e residue 321 GLU Chi-restraints excluded: chain e residue 326 THR Chi-restraints excluded: chain e residue 344 ASN Chi-restraints excluded: chain e residue 395 THR Chi-restraints excluded: chain e residue 397 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 132 optimal weight: 10.0000 chunk 97 optimal weight: 10.0000 chunk 486 optimal weight: 6.9990 chunk 294 optimal weight: 0.6980 chunk 35 optimal weight: 50.0000 chunk 83 optimal weight: 0.0020 chunk 384 optimal weight: 8.9990 chunk 54 optimal weight: 9.9990 chunk 129 optimal weight: 6.9990 chunk 447 optimal weight: 0.9980 chunk 62 optimal weight: 7.9990 overall best weight: 3.1392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** 2 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 44 GLN ** 2 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 77 GLN ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 205 GLN ** C 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 118 HIS D 130 GLN ** D 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 363 HIS ** D 395 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 219 ASN ** E 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 356 HIS ** E 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 176 GLN ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 230 ASN ** b 330 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 358 ASN ** c 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 350 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3908 r_free = 0.3908 target = 0.134155 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.3495 r_free = 0.3495 target = 0.106228 restraints weight = 101658.403| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3547 r_free = 0.3547 target = 0.109639 restraints weight = 53918.948| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3581 r_free = 0.3581 target = 0.111874 restraints weight = 34181.459| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 71)----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.113338 restraints weight = 24583.769| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 54)----------------| | r_work = 0.3615 r_free = 0.3615 target = 0.114291 restraints weight = 19308.008| |-----------------------------------------------------------------------------| r_work (final): 0.3607 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7593 moved from start: 0.8402 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 44190 Z= 0.199 Angle : 0.878 19.477 60302 Z= 0.438 Chirality : 0.051 0.604 6762 Planarity : 0.006 0.106 7722 Dihedral : 7.630 81.551 6445 Min Nonbonded Distance : 2.422 Molprobity Statistics. All-atom Clashscore : 17.26 Ramachandran Plot: Outliers : 0.18 % Allowed : 9.31 % Favored : 90.50 % Rotamer: Outliers : 5.57 % Allowed : 33.94 % Favored : 60.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.40 % Cis-general : 0.00 % Twisted Proline : 0.27 % 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: -1.92 (0.11), residues: 5497 helix: -0.58 (0.23), residues: 535 sheet: -0.56 (0.14), residues: 1326 loop : -1.75 (0.10), residues: 3636 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.001 ARG b 278 TYR 0.044 0.002 TYR b 197 PHE 0.037 0.002 PHE E 81 TRP 0.045 0.002 TRP c 336 HIS 0.042 0.001 HIS E 356 Details of bonding type rmsd/Z covalent geometry : bond 0.00450 / 0.20 (44101) covalent geometry : angle 0.85559 / 0.43 (60112) SS BOND : bond 0.00465 / 0.31 ( 74) SS BOND : angle 2.08868 / 1.31 ( 148) hydrogen bonds : bond 0.03894 / 2.45 ( 1236) hydrogen bonds : angle 6.03389 / 4.14 ( 3048) Misc. bond : bond 0.00076 / 0.04 ( 1) link_BETA1-4 : bond 0.03408 / 1.60 ( 8) link_BETA1-4 : angle 7.67468 / 5.31 ( 24) link_NAG-ASN : bond 0.00768 / 0.52 ( 6) link_NAG-ASN : angle 4.81948 / 2.53 ( 18) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 13847.93 seconds wall clock time: 237 minutes 20.80 seconds (14240.80 seconds total)