Starting phenix.real_space_refine on Fri Nov 21 00:25:20 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6dv6_8915/11_2025/6dv6_8915.cif Found real_map, /net/cci-nas-00/data/ceres_data/6dv6_8915/11_2025/6dv6_8915.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/6dv6_8915/11_2025/6dv6_8915.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6dv6_8915/11_2025/6dv6_8915.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/6dv6_8915/11_2025/6dv6_8915.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6dv6_8915/11_2025/6dv6_8915.map" } resolution = 3.9 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= 0.000 sd= 0.024 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 105 5.16 5 C 25770 2.51 5 N 7125 2.21 5 O 7950 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5881/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 40950 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'ARG:plan': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Restraints were copied for chains: B, C, D, E, F, G, H, I, J, K, L, M, N, O Time building chain proxies: 4.48, per 1000 atoms: 0.11 Number of scatterers: 40950 At special positions: 0 Unit cell: (161, 161, 138.25, 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 105 16.00 O 7950 8.00 N 7125 7.00 C 25770 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.26 Conformation dependent library (CDL) restraints added in 2.0 seconds 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9960 Finding SS restraints... Secondary structure from input PDB file: 150 helices and 65 sheets defined 19.0% alpha, 72.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.45 Creating SS restraints... Processing helix chain 'A' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA A 210 " --> pdb=" O GLY A 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU A 212 " --> pdb=" O ALA A 208 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU A 215 " --> pdb=" O ILE A 211 " (cutoff:3.500A) Processing helix chain 'A' and resid 253 through 258 Processing helix chain 'A' and resid 263 through 267 Processing helix chain 'A' and resid 273 through 275 No H-bonds generated for 'chain 'A' and resid 273 through 275' Processing helix chain 'A' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU A 291 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU A 293 " --> pdb=" O PHE A 289 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA A 296 " --> pdb=" O MET A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 343 through 347 Processing helix chain 'A' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU A 447 " --> pdb=" O SER A 443 " (cutoff:3.500A) Processing helix chain 'A' and resid 493 through 497 Processing helix chain 'A' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN A 531 " --> pdb=" O SER A 527 " (cutoff:3.500A) Processing helix chain 'A' and resid 547 through 552 Processing helix chain 'B' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA B 210 " --> pdb=" O GLY B 206 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLU B 212 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU B 215 " --> pdb=" O ILE B 211 " (cutoff:3.500A) Processing helix chain 'B' and resid 253 through 258 Processing helix chain 'B' and resid 263 through 267 Processing helix chain 'B' and resid 273 through 275 No H-bonds generated for 'chain 'B' and resid 273 through 275' Processing helix chain 'B' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU B 291 " --> pdb=" O VAL B 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU B 293 " --> pdb=" O PHE B 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA B 296 " --> pdb=" O MET B 292 " (cutoff:3.500A) Processing helix chain 'B' and resid 343 through 347 Processing helix chain 'B' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU B 447 " --> pdb=" O SER B 443 " (cutoff:3.500A) Processing helix chain 'B' and resid 493 through 497 Processing helix chain 'B' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN B 531 " --> pdb=" O SER B 527 " (cutoff:3.500A) Processing helix chain 'B' and resid 547 through 552 Processing helix chain 'C' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA C 210 " --> pdb=" O GLY C 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU C 212 " --> pdb=" O ALA C 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU C 215 " --> pdb=" O ILE C 211 " (cutoff:3.500A) Processing helix chain 'C' and resid 253 through 258 Processing helix chain 'C' and resid 263 through 267 Processing helix chain 'C' and resid 273 through 275 No H-bonds generated for 'chain 'C' and resid 273 through 275' Processing helix chain 'C' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU C 291 " --> pdb=" O VAL C 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU C 293 " --> pdb=" O PHE C 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA C 296 " --> pdb=" O MET C 292 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 347 Processing helix chain 'C' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU C 447 " --> pdb=" O SER C 443 " (cutoff:3.500A) Processing helix chain 'C' and resid 493 through 497 Processing helix chain 'C' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN C 531 " --> pdb=" O SER C 527 " (cutoff:3.500A) Processing helix chain 'C' and resid 547 through 552 Processing helix chain 'D' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA D 210 " --> pdb=" O GLY D 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU D 212 " --> pdb=" O ALA D 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU D 215 " --> pdb=" O ILE D 211 " (cutoff:3.500A) Processing helix chain 'D' and resid 253 through 258 Processing helix chain 'D' and resid 263 through 267 Processing helix chain 'D' and resid 273 through 275 No H-bonds generated for 'chain 'D' and resid 273 through 275' Processing helix chain 'D' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU D 291 " --> pdb=" O VAL D 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU D 293 " --> pdb=" O PHE D 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA D 296 " --> pdb=" O MET D 292 " (cutoff:3.500A) Processing helix chain 'D' and resid 343 through 347 Processing helix chain 'D' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU D 447 " --> pdb=" O SER D 443 " (cutoff:3.500A) Processing helix chain 'D' and resid 493 through 497 Processing helix chain 'D' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN D 531 " --> pdb=" O SER D 527 " (cutoff:3.500A) Processing helix chain 'D' and resid 547 through 552 Processing helix chain 'E' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA E 210 " --> pdb=" O GLY E 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU E 212 " --> pdb=" O ALA E 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU E 215 " --> pdb=" O ILE E 211 " (cutoff:3.500A) Processing helix chain 'E' and resid 253 through 258 Processing helix chain 'E' and resid 263 through 267 Processing helix chain 'E' and resid 273 through 275 No H-bonds generated for 'chain 'E' and resid 273 through 275' Processing helix chain 'E' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU E 291 " --> pdb=" O VAL E 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU E 293 " --> pdb=" O PHE E 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA E 296 " --> pdb=" O MET E 292 " (cutoff:3.500A) Processing helix chain 'E' and resid 343 through 347 Processing helix chain 'E' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU E 447 " --> pdb=" O SER E 443 " (cutoff:3.500A) Processing helix chain 'E' and resid 493 through 497 Processing helix chain 'E' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN E 531 " --> pdb=" O SER E 527 " (cutoff:3.500A) Processing helix chain 'E' and resid 547 through 552 Processing helix chain 'F' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA F 210 " --> pdb=" O GLY F 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU F 212 " --> pdb=" O ALA F 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU F 215 " --> pdb=" O ILE F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 253 through 258 Processing helix chain 'F' and resid 263 through 267 Processing helix chain 'F' and resid 273 through 275 No H-bonds generated for 'chain 'F' and resid 273 through 275' Processing helix chain 'F' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU F 291 " --> pdb=" O VAL F 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU F 293 " --> pdb=" O PHE F 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA F 296 " --> pdb=" O MET F 292 " (cutoff:3.500A) Processing helix chain 'F' and resid 343 through 347 Processing helix chain 'F' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU F 447 " --> pdb=" O SER F 443 " (cutoff:3.500A) Processing helix chain 'F' and resid 493 through 497 Processing helix chain 'F' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN F 531 " --> pdb=" O SER F 527 " (cutoff:3.500A) Processing helix chain 'F' and resid 547 through 552 Processing helix chain 'G' and resid 206 through 215 removed outlier: 3.528A pdb=" N ALA G 210 " --> pdb=" O GLY G 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU G 215 " --> pdb=" O ILE G 211 " (cutoff:3.500A) Processing helix chain 'G' and resid 253 through 258 Processing helix chain 'G' and resid 263 through 267 Processing helix chain 'G' and resid 273 through 275 No H-bonds generated for 'chain 'G' and resid 273 through 275' Processing helix chain 'G' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU G 291 " --> pdb=" O VAL G 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU G 293 " --> pdb=" O PHE G 289 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA G 296 " --> pdb=" O MET G 292 " (cutoff:3.500A) Processing helix chain 'G' and resid 343 through 347 Processing helix chain 'G' and resid 442 through 447 removed outlier: 4.272A pdb=" N LEU G 447 " --> pdb=" O SER G 443 " (cutoff:3.500A) Processing helix chain 'G' and resid 493 through 497 Processing helix chain 'G' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN G 531 " --> pdb=" O SER G 527 " (cutoff:3.500A) Processing helix chain 'G' and resid 547 through 552 Processing helix chain 'H' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA H 210 " --> pdb=" O GLY H 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU H 212 " --> pdb=" O ALA H 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU H 215 " --> pdb=" O ILE H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 253 through 258 Processing helix chain 'H' and resid 263 through 267 Processing helix chain 'H' and resid 273 through 275 No H-bonds generated for 'chain 'H' and resid 273 through 275' Processing helix chain 'H' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU H 291 " --> pdb=" O VAL H 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU H 293 " --> pdb=" O PHE H 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA H 296 " --> pdb=" O MET H 292 " (cutoff:3.500A) Processing helix chain 'H' and resid 343 through 347 Processing helix chain 'H' and resid 442 through 447 removed outlier: 4.272A pdb=" N LEU H 447 " --> pdb=" O SER H 443 " (cutoff:3.500A) Processing helix chain 'H' and resid 493 through 497 Processing helix chain 'H' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN H 531 " --> pdb=" O SER H 527 " (cutoff:3.500A) Processing helix chain 'H' and resid 547 through 552 Processing helix chain 'I' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA I 210 " --> pdb=" O GLY I 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU I 215 " --> pdb=" O ILE I 211 " (cutoff:3.500A) Processing helix chain 'I' and resid 253 through 258 Processing helix chain 'I' and resid 263 through 267 Processing helix chain 'I' and resid 273 through 275 No H-bonds generated for 'chain 'I' and resid 273 through 275' Processing helix chain 'I' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU I 291 " --> pdb=" O VAL I 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU I 293 " --> pdb=" O PHE I 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA I 296 " --> pdb=" O MET I 292 " (cutoff:3.500A) Processing helix chain 'I' and resid 343 through 347 Processing helix chain 'I' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU I 447 " --> pdb=" O SER I 443 " (cutoff:3.500A) Processing helix chain 'I' and resid 493 through 497 Processing helix chain 'I' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN I 531 " --> pdb=" O SER I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 547 through 552 Processing helix chain 'J' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA J 210 " --> pdb=" O GLY J 206 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLU J 212 " --> pdb=" O ALA J 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU J 215 " --> pdb=" O ILE J 211 " (cutoff:3.500A) Processing helix chain 'J' and resid 253 through 258 Processing helix chain 'J' and resid 263 through 267 Processing helix chain 'J' and resid 273 through 275 No H-bonds generated for 'chain 'J' and resid 273 through 275' Processing helix chain 'J' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU J 291 " --> pdb=" O VAL J 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU J 293 " --> pdb=" O PHE J 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA J 296 " --> pdb=" O MET J 292 " (cutoff:3.500A) Processing helix chain 'J' and resid 343 through 347 Processing helix chain 'J' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU J 447 " --> pdb=" O SER J 443 " (cutoff:3.500A) Processing helix chain 'J' and resid 493 through 497 Processing helix chain 'J' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN J 531 " --> pdb=" O SER J 527 " (cutoff:3.500A) Processing helix chain 'J' and resid 547 through 552 Processing helix chain 'K' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA K 210 " --> pdb=" O GLY K 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU K 212 " --> pdb=" O ALA K 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU K 215 " --> pdb=" O ILE K 211 " (cutoff:3.500A) Processing helix chain 'K' and resid 253 through 258 Processing helix chain 'K' and resid 263 through 267 Processing helix chain 'K' and resid 273 through 275 No H-bonds generated for 'chain 'K' and resid 273 through 275' Processing helix chain 'K' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU K 291 " --> pdb=" O VAL K 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU K 293 " --> pdb=" O PHE K 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA K 296 " --> pdb=" O MET K 292 " (cutoff:3.500A) Processing helix chain 'K' and resid 343 through 347 Processing helix chain 'K' and resid 442 through 447 removed outlier: 4.272A pdb=" N LEU K 447 " --> pdb=" O SER K 443 " (cutoff:3.500A) Processing helix chain 'K' and resid 493 through 497 Processing helix chain 'K' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN K 531 " --> pdb=" O SER K 527 " (cutoff:3.500A) Processing helix chain 'K' and resid 547 through 552 Processing helix chain 'L' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA L 210 " --> pdb=" O GLY L 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU L 212 " --> pdb=" O ALA L 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU L 215 " --> pdb=" O ILE L 211 " (cutoff:3.500A) Processing helix chain 'L' and resid 253 through 258 Processing helix chain 'L' and resid 263 through 267 Processing helix chain 'L' and resid 273 through 275 No H-bonds generated for 'chain 'L' and resid 273 through 275' Processing helix chain 'L' and resid 285 through 296 removed outlier: 3.918A pdb=" N GLU L 291 " --> pdb=" O VAL L 287 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU L 293 " --> pdb=" O PHE L 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA L 296 " --> pdb=" O MET L 292 " (cutoff:3.500A) Processing helix chain 'L' and resid 343 through 347 Processing helix chain 'L' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU L 447 " --> pdb=" O SER L 443 " (cutoff:3.500A) Processing helix chain 'L' and resid 493 through 497 Processing helix chain 'L' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN L 531 " --> pdb=" O SER L 527 " (cutoff:3.500A) Processing helix chain 'L' and resid 547 through 552 Processing helix chain 'M' and resid 206 through 215 removed outlier: 3.528A pdb=" N ALA M 210 " --> pdb=" O GLY M 206 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLU M 212 " --> pdb=" O ALA M 208 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU M 215 " --> pdb=" O ILE M 211 " (cutoff:3.500A) Processing helix chain 'M' and resid 253 through 258 Processing helix chain 'M' and resid 263 through 267 Processing helix chain 'M' and resid 273 through 275 No H-bonds generated for 'chain 'M' and resid 273 through 275' Processing helix chain 'M' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU M 291 " --> pdb=" O VAL M 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU M 293 " --> pdb=" O PHE M 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA M 296 " --> pdb=" O MET M 292 " (cutoff:3.500A) Processing helix chain 'M' and resid 343 through 347 Processing helix chain 'M' and resid 442 through 447 removed outlier: 4.272A pdb=" N LEU M 447 " --> pdb=" O SER M 443 " (cutoff:3.500A) Processing helix chain 'M' and resid 493 through 497 Processing helix chain 'M' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN M 531 " --> pdb=" O SER M 527 " (cutoff:3.500A) Processing helix chain 'M' and resid 547 through 552 Processing helix chain 'N' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA N 210 " --> pdb=" O GLY N 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU N 212 " --> pdb=" O ALA N 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU N 215 " --> pdb=" O ILE N 211 " (cutoff:3.500A) Processing helix chain 'N' and resid 253 through 258 Processing helix chain 'N' and resid 263 through 267 Processing helix chain 'N' and resid 273 through 275 No H-bonds generated for 'chain 'N' and resid 273 through 275' Processing helix chain 'N' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU N 291 " --> pdb=" O VAL N 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU N 293 " --> pdb=" O PHE N 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA N 296 " --> pdb=" O MET N 292 " (cutoff:3.500A) Processing helix chain 'N' and resid 343 through 347 Processing helix chain 'N' and resid 442 through 447 removed outlier: 4.272A pdb=" N LEU N 447 " --> pdb=" O SER N 443 " (cutoff:3.500A) Processing helix chain 'N' and resid 493 through 497 Processing helix chain 'N' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN N 531 " --> pdb=" O SER N 527 " (cutoff:3.500A) Processing helix chain 'N' and resid 547 through 552 Processing helix chain 'O' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA O 210 " --> pdb=" O GLY O 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU O 212 " --> pdb=" O ALA O 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU O 215 " --> pdb=" O ILE O 211 " (cutoff:3.500A) Processing helix chain 'O' and resid 253 through 258 Processing helix chain 'O' and resid 263 through 267 Processing helix chain 'O' and resid 273 through 275 No H-bonds generated for 'chain 'O' and resid 273 through 275' Processing helix chain 'O' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU O 291 " --> pdb=" O VAL O 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU O 293 " --> pdb=" O PHE O 289 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA O 296 " --> pdb=" O MET O 292 " (cutoff:3.500A) Processing helix chain 'O' and resid 343 through 347 Processing helix chain 'O' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU O 447 " --> pdb=" O SER O 443 " (cutoff:3.500A) Processing helix chain 'O' and resid 493 through 497 Processing helix chain 'O' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN O 531 " --> pdb=" O SER O 527 " (cutoff:3.500A) Processing helix chain 'O' and resid 547 through 552 Processing sheet with id=AA1, first strand: chain 'A' and resid 178 through 184 removed outlier: 3.595A pdb=" N MET A 183 " --> pdb=" O LEU A 278 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET A 202 " --> pdb=" O TYR A 195 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 499 through 500 removed outlier: 4.234A pdb=" N HIS D 303 " --> pdb=" O ILE D 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE D 518 " --> pdb=" O HIS D 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS D 315 " --> pdb=" O ASN D 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE D 513 " --> pdb=" O LEU D 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU D 468 " --> pdb=" O ILE D 513 " (cutoff:3.500A) removed outlier: 16.561A pdb=" N LEU D 467 " --> pdb=" O GLN E 376 " (cutoff:3.500A) removed outlier: 13.253A pdb=" N GLN E 376 " --> pdb=" O LEU D 467 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N VAL D 469 " --> pdb=" O LEU E 374 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LEU E 374 " --> pdb=" O VAL D 469 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL E 372 " --> pdb=" O GLY D 471 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N THR E 366 " --> pdb=" O ASN D 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL E 367 " --> pdb=" O ASP E 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU E 308 " --> pdb=" O PRO E 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU E 373 " --> pdb=" O LEU E 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL E 304 " --> pdb=" O THR E 375 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'E' and resid 499 through 500 removed outlier: 4.232A pdb=" N HIS E 303 " --> pdb=" O ILE E 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE E 518 " --> pdb=" O HIS E 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS E 315 " --> pdb=" O ASN E 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE E 513 " --> pdb=" O LEU E 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU E 468 " --> pdb=" O ILE E 513 " (cutoff:3.500A) removed outlier: 16.038A pdb=" N LEU E 467 " --> pdb=" O GLN F 376 " (cutoff:3.500A) removed outlier: 12.759A pdb=" N GLN F 376 " --> pdb=" O LEU E 467 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N VAL E 469 " --> pdb=" O LEU F 374 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LEU F 374 " --> pdb=" O VAL E 469 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N THR F 366 " --> pdb=" O ASN E 477 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N GLY E 336 " --> pdb=" O ALA F 354 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL F 356 " --> pdb=" O GLY E 336 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER E 338 " --> pdb=" O VAL F 356 " (cutoff:3.500A) removed outlier: 7.992A pdb=" N ALA F 358 " --> pdb=" O SER E 338 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 327 through 331 removed outlier: 6.440A pdb=" N GLY E 336 " --> pdb=" O ALA F 354 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL F 356 " --> pdb=" O GLY E 336 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER E 338 " --> pdb=" O VAL F 356 " (cutoff:3.500A) removed outlier: 7.992A pdb=" N ALA F 358 " --> pdb=" O SER E 338 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL F 367 " --> pdb=" O ASP F 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU F 308 " --> pdb=" O PRO F 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU F 373 " --> pdb=" O LEU F 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL F 304 " --> pdb=" O THR F 375 " (cutoff:3.500A) removed outlier: 16.225A pdb=" N LEU F 467 " --> pdb=" O GLN G 376 " (cutoff:3.500A) removed outlier: 12.870A pdb=" N GLN G 376 " --> pdb=" O LEU F 467 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N VAL F 469 " --> pdb=" O LEU G 374 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LEU G 374 " --> pdb=" O VAL F 469 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR G 366 " --> pdb=" O ASN F 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL G 367 " --> pdb=" O ASP G 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU G 308 " --> pdb=" O PRO G 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU G 373 " --> pdb=" O LEU G 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL G 304 " --> pdb=" O THR G 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS G 303 " --> pdb=" O ILE G 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE G 518 " --> pdb=" O HIS G 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS G 315 " --> pdb=" O ASN G 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE G 513 " --> pdb=" O LEU G 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU G 468 " --> pdb=" O ILE G 513 " (cutoff:3.500A) removed outlier: 16.488A pdb=" N LEU G 467 " --> pdb=" O GLN H 376 " (cutoff:3.500A) removed outlier: 13.096A pdb=" N GLN H 376 " --> pdb=" O LEU G 467 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N VAL G 469 " --> pdb=" O LEU H 374 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N LEU H 374 " --> pdb=" O VAL G 469 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR H 366 " --> pdb=" O ASN G 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL H 367 " --> pdb=" O ASP H 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU H 308 " --> pdb=" O PRO H 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU H 373 " --> pdb=" O LEU H 306 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL H 304 " --> pdb=" O THR H 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS H 303 " --> pdb=" O ILE H 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE H 518 " --> pdb=" O HIS H 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS H 315 " --> pdb=" O ASN H 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE H 513 " --> pdb=" O LEU H 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU H 468 " --> pdb=" O ILE H 513 " (cutoff:3.500A) removed outlier: 16.323A pdb=" N LEU H 467 " --> pdb=" O GLN I 376 " (cutoff:3.500A) removed outlier: 12.909A pdb=" N GLN I 376 " --> pdb=" O LEU H 467 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL H 469 " --> pdb=" O LEU I 374 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU I 374 " --> pdb=" O VAL H 469 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THR I 366 " --> pdb=" O ASN H 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL I 367 " --> pdb=" O ASP I 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU I 308 " --> pdb=" O PRO I 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU I 373 " --> pdb=" O LEU I 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL I 304 " --> pdb=" O THR I 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS I 303 " --> pdb=" O ILE I 518 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE I 518 " --> pdb=" O HIS I 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS I 315 " --> pdb=" O ASN I 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE I 513 " --> pdb=" O LEU I 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU I 468 " --> pdb=" O ILE I 513 " (cutoff:3.500A) removed outlier: 16.534A pdb=" N LEU I 467 " --> pdb=" O GLN J 376 " (cutoff:3.500A) removed outlier: 13.208A pdb=" N GLN J 376 " --> pdb=" O LEU I 467 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N VAL I 469 " --> pdb=" O LEU J 374 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LEU J 374 " --> pdb=" O VAL I 469 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL J 372 " --> pdb=" O GLY I 471 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N THR J 366 " --> pdb=" O ASN I 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL J 367 " --> pdb=" O ASP J 312 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU J 308 " --> pdb=" O PRO J 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU J 373 " --> pdb=" O LEU J 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL J 304 " --> pdb=" O THR J 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS J 303 " --> pdb=" O ILE J 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE J 518 " --> pdb=" O HIS J 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS J 315 " --> pdb=" O ASN J 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE J 513 " --> pdb=" O LEU J 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU J 468 " --> pdb=" O ILE J 513 " (cutoff:3.500A) removed outlier: 16.053A pdb=" N LEU J 467 " --> pdb=" O GLN K 376 " (cutoff:3.500A) removed outlier: 12.717A pdb=" N GLN K 376 " --> pdb=" O LEU J 467 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N VAL J 469 " --> pdb=" O LEU K 374 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LEU K 374 " --> pdb=" O VAL J 469 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N THR K 366 " --> pdb=" O ASN J 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL K 367 " --> pdb=" O ASP K 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU K 308 " --> pdb=" O PRO K 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU K 373 " --> pdb=" O LEU K 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL K 304 " --> pdb=" O THR K 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS K 303 " --> pdb=" O ILE K 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE K 518 " --> pdb=" O HIS K 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS K 315 " --> pdb=" O ASN K 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE K 513 " --> pdb=" O LEU K 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU K 468 " --> pdb=" O ILE K 513 " (cutoff:3.500A) removed outlier: 16.344A pdb=" N LEU K 467 " --> pdb=" O GLN L 376 " (cutoff:3.500A) removed outlier: 12.906A pdb=" N GLN L 376 " --> pdb=" O LEU K 467 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N VAL K 469 " --> pdb=" O LEU L 374 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LEU L 374 " --> pdb=" O VAL K 469 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N THR L 366 " --> pdb=" O ASN K 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL L 367 " --> pdb=" O ASP L 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU L 308 " --> pdb=" O PRO L 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU L 373 " --> pdb=" O LEU L 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL L 304 " --> pdb=" O THR L 375 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS L 303 " --> pdb=" O ILE L 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE L 518 " --> pdb=" O HIS L 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS L 315 " --> pdb=" O ASN L 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE L 513 " --> pdb=" O LEU L 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU L 468 " --> pdb=" O ILE L 513 " (cutoff:3.500A) removed outlier: 16.299A pdb=" N LEU L 467 " --> pdb=" O GLN M 376 " (cutoff:3.500A) removed outlier: 12.859A pdb=" N GLN M 376 " --> pdb=" O LEU L 467 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N VAL L 469 " --> pdb=" O LEU M 374 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LEU M 374 " --> pdb=" O VAL L 469 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N THR M 366 " --> pdb=" O ASN L 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL M 367 " --> pdb=" O ASP M 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU M 308 " --> pdb=" O PRO M 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU M 373 " --> pdb=" O LEU M 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL M 304 " --> pdb=" O THR M 375 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS M 303 " --> pdb=" O ILE M 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE M 518 " --> pdb=" O HIS M 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS M 315 " --> pdb=" O ASN M 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE M 513 " --> pdb=" O LEU M 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU M 468 " --> pdb=" O ILE M 513 " (cutoff:3.500A) removed outlier: 16.568A pdb=" N LEU M 467 " --> pdb=" O GLN N 376 " (cutoff:3.500A) removed outlier: 13.207A pdb=" N GLN N 376 " --> pdb=" O LEU M 467 " (cutoff:3.500A) removed outlier: 7.537A pdb=" N VAL M 469 " --> pdb=" O LEU N 374 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU N 374 " --> pdb=" O VAL M 469 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N THR N 366 " --> pdb=" O ASN M 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL N 367 " --> pdb=" O ASP N 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU N 308 " --> pdb=" O PRO N 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU N 373 " --> pdb=" O LEU N 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL N 304 " --> pdb=" O THR N 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS N 303 " --> pdb=" O ILE N 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE N 518 " --> pdb=" O HIS N 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS N 315 " --> pdb=" O ASN N 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE N 513 " --> pdb=" O LEU N 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU N 468 " --> pdb=" O ILE N 513 " (cutoff:3.500A) removed outlier: 16.272A pdb=" N LEU N 467 " --> pdb=" O GLN O 376 " (cutoff:3.500A) removed outlier: 12.890A pdb=" N GLN O 376 " --> pdb=" O LEU N 467 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL N 469 " --> pdb=" O LEU O 374 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU O 374 " --> pdb=" O VAL N 469 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR O 366 " --> pdb=" O ASN N 477 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS O 362 " --> pdb=" O VAL N 481 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL O 367 " --> pdb=" O ASP O 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU O 308 " --> pdb=" O PRO O 371 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU O 373 " --> pdb=" O LEU O 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL O 304 " --> pdb=" O THR O 375 " (cutoff:3.500A) removed outlier: 15.830A pdb=" N LEU O 467 " --> pdb=" O GLN A 376 " (cutoff:3.500A) removed outlier: 12.437A pdb=" N GLN A 376 " --> pdb=" O LEU O 467 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N VAL O 469 " --> pdb=" O LEU A 374 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LEU A 374 " --> pdb=" O VAL O 469 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N THR A 366 " --> pdb=" O ASN O 477 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS A 362 " --> pdb=" O VAL O 481 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL A 367 " --> pdb=" O ASP A 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU A 308 " --> pdb=" O PRO A 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU A 373 " --> pdb=" O LEU A 306 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL A 304 " --> pdb=" O THR A 375 " (cutoff:3.500A) removed outlier: 16.490A pdb=" N LEU A 467 " --> pdb=" O GLN B 376 " (cutoff:3.500A) removed outlier: 13.095A pdb=" N GLN B 376 " --> pdb=" O LEU A 467 " (cutoff:3.500A) removed outlier: 7.420A pdb=" N VAL A 469 " --> pdb=" O LEU B 374 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU B 374 " --> pdb=" O VAL A 469 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL B 372 " --> pdb=" O GLY A 471 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR B 366 " --> pdb=" O ASN A 477 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL A 481 " --> pdb=" O LYS B 362 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LYS B 362 " --> pdb=" O VAL A 481 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL B 367 " --> pdb=" O ASP B 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU B 308 " --> pdb=" O PRO B 371 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU B 373 " --> pdb=" O LEU B 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL B 304 " --> pdb=" O THR B 375 " (cutoff:3.500A) removed outlier: 16.168A pdb=" N LEU B 467 " --> pdb=" O GLN C 376 " (cutoff:3.500A) removed outlier: 12.797A pdb=" N GLN C 376 " --> pdb=" O LEU B 467 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N VAL B 469 " --> pdb=" O LEU C 374 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N LEU C 374 " --> pdb=" O VAL B 469 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N THR C 366 " --> pdb=" O ASN B 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL C 367 " --> pdb=" O ASP C 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU C 308 " --> pdb=" O PRO C 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU C 373 " --> pdb=" O LEU C 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL C 304 " --> pdb=" O THR C 375 " (cutoff:3.500A) removed outlier: 16.260A pdb=" N LEU C 467 " --> pdb=" O GLN D 376 " (cutoff:3.500A) removed outlier: 12.908A pdb=" N GLN D 376 " --> pdb=" O LEU C 467 " (cutoff:3.500A) removed outlier: 7.225A pdb=" N VAL C 469 " --> pdb=" O LEU D 374 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LEU D 374 " --> pdb=" O VAL C 469 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N THR D 366 " --> pdb=" O ASN C 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL D 367 " --> pdb=" O ASP D 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU D 308 " --> pdb=" O PRO D 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU D 373 " --> pdb=" O LEU D 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL D 304 " --> pdb=" O THR D 375 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 327 through 331 removed outlier: 5.908A pdb=" N GLY A 336 " --> pdb=" O ALA B 354 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N VAL B 356 " --> pdb=" O GLY A 336 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N SER A 338 " --> pdb=" O VAL B 356 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N ALA B 358 " --> pdb=" O SER A 338 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL B 367 " --> pdb=" O ASP B 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU B 308 " --> pdb=" O PRO B 371 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU B 373 " --> pdb=" O LEU B 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL B 304 " --> pdb=" O THR B 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS B 303 " --> pdb=" O ILE B 518 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE B 518 " --> pdb=" O HIS B 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS B 315 " --> pdb=" O ASN B 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE B 513 " --> pdb=" O LEU B 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU B 468 " --> pdb=" O ILE B 513 " (cutoff:3.500A) removed outlier: 16.168A pdb=" N LEU B 467 " --> pdb=" O GLN C 376 " (cutoff:3.500A) removed outlier: 12.797A pdb=" N GLN C 376 " --> pdb=" O LEU B 467 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N VAL B 469 " --> pdb=" O LEU C 374 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N LEU C 374 " --> pdb=" O VAL B 469 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N THR C 366 " --> pdb=" O ASN B 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL C 367 " --> pdb=" O ASP C 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU C 308 " --> pdb=" O PRO C 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU C 373 " --> pdb=" O LEU C 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL C 304 " --> pdb=" O THR C 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS C 303 " --> pdb=" O ILE C 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE C 518 " --> pdb=" O HIS C 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS C 315 " --> pdb=" O ASN C 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE C 513 " --> pdb=" O LEU C 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU C 468 " --> pdb=" O ILE C 513 " (cutoff:3.500A) removed outlier: 16.260A pdb=" N LEU C 467 " --> pdb=" O GLN D 376 " (cutoff:3.500A) removed outlier: 12.908A pdb=" N GLN D 376 " --> pdb=" O LEU C 467 " (cutoff:3.500A) removed outlier: 7.225A pdb=" N VAL C 469 " --> pdb=" O LEU D 374 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LEU D 374 " --> pdb=" O VAL C 469 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N THR D 366 " --> pdb=" O ASN C 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL D 367 " --> pdb=" O ASP D 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU D 308 " --> pdb=" O PRO D 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU D 373 " --> pdb=" O LEU D 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL D 304 " --> pdb=" O THR D 375 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS D 303 " --> pdb=" O ILE D 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE D 518 " --> pdb=" O HIS D 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS D 315 " --> pdb=" O ASN D 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE D 513 " --> pdb=" O LEU D 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU D 468 " --> pdb=" O ILE D 513 " (cutoff:3.500A) removed outlier: 16.561A pdb=" N LEU D 467 " --> pdb=" O GLN E 376 " (cutoff:3.500A) removed outlier: 13.253A pdb=" N GLN E 376 " --> pdb=" O LEU D 467 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N VAL D 469 " --> pdb=" O LEU E 374 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LEU E 374 " --> pdb=" O VAL D 469 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL E 372 " --> pdb=" O GLY D 471 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N THR E 366 " --> pdb=" O ASN D 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL E 367 " --> pdb=" O ASP E 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU E 308 " --> pdb=" O PRO E 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU E 373 " --> pdb=" O LEU E 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL E 304 " --> pdb=" O THR E 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS E 303 " --> pdb=" O ILE E 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE E 518 " --> pdb=" O HIS E 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS E 315 " --> pdb=" O ASN E 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE E 513 " --> pdb=" O LEU E 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU E 468 " --> pdb=" O ILE E 513 " (cutoff:3.500A) removed outlier: 16.038A pdb=" N LEU E 467 " --> pdb=" O GLN F 376 " (cutoff:3.500A) removed outlier: 12.759A pdb=" N GLN F 376 " --> pdb=" O LEU E 467 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N VAL E 469 " --> pdb=" O LEU F 374 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LEU F 374 " --> pdb=" O VAL E 469 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N THR F 366 " --> pdb=" O ASN E 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL F 367 " --> pdb=" O ASP F 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU F 308 " --> pdb=" O PRO F 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU F 373 " --> pdb=" O LEU F 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL F 304 " --> pdb=" O THR F 375 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS F 303 " --> pdb=" O ILE F 518 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE F 518 " --> pdb=" O HIS F 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS F 315 " --> pdb=" O ASN F 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE F 513 " --> pdb=" O LEU F 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU F 468 " --> pdb=" O ILE F 513 " (cutoff:3.500A) removed outlier: 16.225A pdb=" N LEU F 467 " --> pdb=" O GLN G 376 " (cutoff:3.500A) removed outlier: 12.870A pdb=" N GLN G 376 " --> pdb=" O LEU F 467 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N VAL F 469 " --> pdb=" O LEU G 374 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LEU G 374 " --> pdb=" O VAL F 469 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR G 366 " --> pdb=" O ASN F 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL G 367 " --> pdb=" O ASP G 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU G 308 " --> pdb=" O PRO G 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU G 373 " --> pdb=" O LEU G 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL G 304 " --> pdb=" O THR G 375 " (cutoff:3.500A) removed outlier: 16.488A pdb=" N LEU G 467 " --> pdb=" O GLN H 376 " (cutoff:3.500A) removed outlier: 13.096A pdb=" N GLN H 376 " --> pdb=" O LEU G 467 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N VAL G 469 " --> pdb=" O LEU H 374 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N LEU H 374 " --> pdb=" O VAL G 469 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR H 366 " --> pdb=" O ASN G 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL H 367 " --> pdb=" O ASP H 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU H 308 " --> pdb=" O PRO H 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU H 373 " --> pdb=" O LEU H 306 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL H 304 " --> pdb=" O THR H 375 " (cutoff:3.500A) removed outlier: 16.323A pdb=" N LEU H 467 " --> pdb=" O GLN I 376 " (cutoff:3.500A) removed outlier: 12.909A pdb=" N GLN I 376 " --> pdb=" O LEU H 467 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL H 469 " --> pdb=" O LEU I 374 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU I 374 " --> pdb=" O VAL H 469 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THR I 366 " --> pdb=" O ASN H 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL I 367 " --> pdb=" O ASP I 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU I 308 " --> pdb=" O PRO I 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU I 373 " --> pdb=" O LEU I 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL I 304 " --> pdb=" O THR I 375 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'I' and resid 499 through 500 removed outlier: 4.233A pdb=" N HIS I 303 " --> pdb=" O ILE I 518 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE I 518 " --> pdb=" O HIS I 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS I 315 " --> pdb=" O ASN I 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE I 513 " --> pdb=" O LEU I 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU I 468 " --> pdb=" O ILE I 513 " (cutoff:3.500A) removed outlier: 16.534A pdb=" N LEU I 467 " --> pdb=" O GLN J 376 " (cutoff:3.500A) removed outlier: 13.208A pdb=" N GLN J 376 " --> pdb=" O LEU I 467 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N VAL I 469 " --> pdb=" O LEU J 374 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LEU J 374 " --> pdb=" O VAL I 469 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL J 372 " --> pdb=" O GLY I 471 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N THR J 366 " --> pdb=" O ASN I 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL J 367 " --> pdb=" O ASP J 312 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU J 308 " --> pdb=" O PRO J 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU J 373 " --> pdb=" O LEU J 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL J 304 " --> pdb=" O THR J 375 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'J' and resid 499 through 500 removed outlier: 4.233A pdb=" N HIS J 303 " --> pdb=" O ILE J 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE J 518 " --> pdb=" O HIS J 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS J 315 " --> pdb=" O ASN J 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE J 513 " --> pdb=" O LEU J 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU J 468 " --> pdb=" O ILE J 513 " (cutoff:3.500A) removed outlier: 16.053A pdb=" N LEU J 467 " --> pdb=" O GLN K 376 " (cutoff:3.500A) removed outlier: 12.717A pdb=" N GLN K 376 " --> pdb=" O LEU J 467 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N VAL J 469 " --> pdb=" O LEU K 374 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LEU K 374 " --> pdb=" O VAL J 469 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N THR K 366 " --> pdb=" O ASN J 477 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N GLY J 336 " --> pdb=" O ALA K 354 " (cutoff:3.500A) removed outlier: 7.424A pdb=" N VAL K 356 " --> pdb=" O GLY J 336 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER J 338 " --> pdb=" O VAL K 356 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ALA K 358 " --> pdb=" O SER J 338 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'J' and resid 327 through 331 removed outlier: 6.213A pdb=" N GLY J 336 " --> pdb=" O ALA K 354 " (cutoff:3.500A) removed outlier: 7.424A pdb=" N VAL K 356 " --> pdb=" O GLY J 336 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER J 338 " --> pdb=" O VAL K 356 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ALA K 358 " --> pdb=" O SER J 338 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL K 367 " --> pdb=" O ASP K 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU K 308 " --> pdb=" O PRO K 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU K 373 " --> pdb=" O LEU K 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL K 304 " --> pdb=" O THR K 375 " (cutoff:3.500A) removed outlier: 16.344A pdb=" N LEU K 467 " --> pdb=" O GLN L 376 " (cutoff:3.500A) removed outlier: 12.906A pdb=" N GLN L 376 " --> pdb=" O LEU K 467 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N VAL K 469 " --> pdb=" O LEU L 374 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LEU L 374 " --> pdb=" O VAL K 469 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N THR L 366 " --> pdb=" O ASN K 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL L 367 " --> pdb=" O ASP L 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU L 308 " --> pdb=" O PRO L 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU L 373 " --> pdb=" O LEU L 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL L 304 " --> pdb=" O THR L 375 " (cutoff:3.500A) removed outlier: 16.299A pdb=" N LEU L 467 " --> pdb=" O GLN M 376 " (cutoff:3.500A) removed outlier: 12.859A pdb=" N GLN M 376 " --> pdb=" O LEU L 467 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N VAL L 469 " --> pdb=" O LEU M 374 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LEU M 374 " --> pdb=" O VAL L 469 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N THR M 366 " --> pdb=" O ASN L 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL M 367 " --> pdb=" O ASP M 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU M 308 " --> pdb=" O PRO M 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU M 373 " --> pdb=" O LEU M 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL M 304 " --> pdb=" O THR M 375 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'M' and resid 499 through 500 removed outlier: 4.234A pdb=" N HIS M 303 " --> pdb=" O ILE M 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE M 518 " --> pdb=" O HIS M 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS M 315 " --> pdb=" O ASN M 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE M 513 " --> pdb=" O LEU M 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU M 468 " --> pdb=" O ILE M 513 " (cutoff:3.500A) removed outlier: 16.568A pdb=" N LEU M 467 " --> pdb=" O GLN N 376 " (cutoff:3.500A) removed outlier: 13.207A pdb=" N GLN N 376 " --> pdb=" O LEU M 467 " (cutoff:3.500A) removed outlier: 7.537A pdb=" N VAL M 469 " --> pdb=" O LEU N 374 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU N 374 " --> pdb=" O VAL M 469 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N THR N 366 " --> pdb=" O ASN M 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL N 367 " --> pdb=" O ASP N 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU N 308 " --> pdb=" O PRO N 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU N 373 " --> pdb=" O LEU N 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL N 304 " --> pdb=" O THR N 375 " (cutoff:3.500A) removed outlier: 16.272A pdb=" N LEU N 467 " --> pdb=" O GLN O 376 " (cutoff:3.500A) removed outlier: 12.890A pdb=" N GLN O 376 " --> pdb=" O LEU N 467 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL N 469 " --> pdb=" O LEU O 374 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU O 374 " --> pdb=" O VAL N 469 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR O 366 " --> pdb=" O ASN N 477 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS O 362 " --> pdb=" O VAL N 481 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL O 367 " --> pdb=" O ASP O 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU O 308 " --> pdb=" O PRO O 371 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU O 373 " --> pdb=" O LEU O 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL O 304 " --> pdb=" O THR O 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS O 303 " --> pdb=" O ILE O 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE O 518 " --> pdb=" O HIS O 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS O 315 " --> pdb=" O ASN O 506 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N ILE O 513 " --> pdb=" O LEU O 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU O 468 " --> pdb=" O ILE O 513 " (cutoff:3.500A) removed outlier: 15.830A pdb=" N LEU O 467 " --> pdb=" O GLN A 376 " (cutoff:3.500A) removed outlier: 12.437A pdb=" N GLN A 376 " --> pdb=" O LEU O 467 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N VAL O 469 " --> pdb=" O LEU A 374 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LEU A 374 " --> pdb=" O VAL O 469 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N THR A 366 " --> pdb=" O ASN O 477 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS A 362 " --> pdb=" O VAL O 481 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL A 367 " --> pdb=" O ASP A 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU A 308 " --> pdb=" O PRO A 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU A 373 " --> pdb=" O LEU A 306 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL A 304 " --> pdb=" O THR A 375 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS A 303 " --> pdb=" O ILE A 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE A 518 " --> pdb=" O HIS A 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS A 315 " --> pdb=" O ASN A 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE A 513 " --> pdb=" O LEU A 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU A 468 " --> pdb=" O ILE A 513 " (cutoff:3.500A) removed outlier: 16.490A pdb=" N LEU A 467 " --> pdb=" O GLN B 376 " (cutoff:3.500A) removed outlier: 13.095A pdb=" N GLN B 376 " --> pdb=" O LEU A 467 " (cutoff:3.500A) removed outlier: 7.420A pdb=" N VAL A 469 " --> pdb=" O LEU B 374 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU B 374 " --> pdb=" O VAL A 469 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL B 372 " --> pdb=" O GLY A 471 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR B 366 " --> pdb=" O ASN A 477 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL A 481 " --> pdb=" O LYS B 362 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LYS B 362 " --> pdb=" O VAL A 481 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N GLY A 336 " --> pdb=" O ALA B 354 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N VAL B 356 " --> pdb=" O GLY A 336 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N SER A 338 " --> pdb=" O VAL B 356 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N ALA B 358 " --> pdb=" O SER A 338 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE C 428 " --> pdb=" O ILE C 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP C 430 " --> pdb=" O THR C 453 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASP D 384 " --> pdb=" O LEU C 454 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE D 382 " --> pdb=" O SER C 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG D 387 " --> pdb=" O TYR D 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR D 391 " --> pdb=" O GLU D 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU D 402 " --> pdb=" O THR D 391 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE D 428 " --> pdb=" O ILE D 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP D 430 " --> pdb=" O THR D 453 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE E 382 " --> pdb=" O SER D 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG E 387 " --> pdb=" O TYR E 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR E 391 " --> pdb=" O GLU E 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU E 402 " --> pdb=" O THR E 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE E 428 " --> pdb=" O ILE E 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP E 430 " --> pdb=" O THR E 453 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE F 382 " --> pdb=" O SER E 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG F 387 " --> pdb=" O TYR F 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR F 391 " --> pdb=" O GLU F 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU F 402 " --> pdb=" O THR F 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE F 428 " --> pdb=" O ILE F 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP F 430 " --> pdb=" O THR F 453 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG F 452 " --> pdb=" O ASN G 386 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN G 386 " --> pdb=" O ARG F 452 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU F 454 " --> pdb=" O ASP G 384 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP G 384 " --> pdb=" O LEU F 454 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER F 456 " --> pdb=" O ILE G 382 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILE G 382 " --> pdb=" O SER F 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG G 387 " --> pdb=" O TYR G 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR G 391 " --> pdb=" O GLU G 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU G 402 " --> pdb=" O THR G 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE G 428 " --> pdb=" O ILE G 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP G 430 " --> pdb=" O THR G 453 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ARG G 452 " --> pdb=" O ASN H 386 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN H 386 " --> pdb=" O ARG G 452 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU G 454 " --> pdb=" O ASP H 384 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP H 384 " --> pdb=" O LEU G 454 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER G 456 " --> pdb=" O ILE H 382 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE H 382 " --> pdb=" O SER G 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG H 387 " --> pdb=" O TYR H 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR H 391 " --> pdb=" O GLU H 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU H 402 " --> pdb=" O THR H 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE H 428 " --> pdb=" O ILE H 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP H 430 " --> pdb=" O THR H 453 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG H 452 " --> pdb=" O ASN I 386 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASP I 384 " --> pdb=" O LEU H 454 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE I 382 " --> pdb=" O SER H 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG I 387 " --> pdb=" O TYR I 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR I 391 " --> pdb=" O GLU I 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU I 402 " --> pdb=" O THR I 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE I 428 " --> pdb=" O ILE I 455 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASP I 430 " --> pdb=" O THR I 453 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE J 382 " --> pdb=" O SER I 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG J 387 " --> pdb=" O TYR J 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR J 391 " --> pdb=" O GLU J 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU J 402 " --> pdb=" O THR J 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE J 428 " --> pdb=" O ILE J 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP J 430 " --> pdb=" O THR J 453 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG J 452 " --> pdb=" O ASN K 386 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE K 382 " --> pdb=" O SER J 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG K 387 " --> pdb=" O TYR K 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR K 391 " --> pdb=" O GLU K 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU K 402 " --> pdb=" O THR K 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE K 428 " --> pdb=" O ILE K 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP K 430 " --> pdb=" O THR K 453 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ARG K 452 " --> pdb=" O ASN L 386 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ASN L 386 " --> pdb=" O ARG K 452 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU K 454 " --> pdb=" O ASP L 384 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ASP L 384 " --> pdb=" O LEU K 454 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER K 456 " --> pdb=" O ILE L 382 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE L 382 " --> pdb=" O SER K 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG L 387 " --> pdb=" O TYR L 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR L 391 " --> pdb=" O GLU L 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU L 402 " --> pdb=" O THR L 391 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE L 428 " --> pdb=" O ILE L 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP L 430 " --> pdb=" O THR L 453 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ARG L 452 " --> pdb=" O ASN M 386 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN M 386 " --> pdb=" O ARG L 452 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU L 454 " --> pdb=" O ASP M 384 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASP M 384 " --> pdb=" O LEU L 454 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N SER L 456 " --> pdb=" O ILE M 382 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ILE M 382 " --> pdb=" O SER L 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG M 387 " --> pdb=" O TYR M 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR M 391 " --> pdb=" O GLU M 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU M 402 " --> pdb=" O THR M 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE M 428 " --> pdb=" O ILE M 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP M 430 " --> pdb=" O THR M 453 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE N 382 " --> pdb=" O SER M 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG N 387 " --> pdb=" O TYR N 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR N 391 " --> pdb=" O GLU N 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU N 402 " --> pdb=" O THR N 391 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE N 428 " --> pdb=" O ILE N 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP N 430 " --> pdb=" O THR N 453 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG N 452 " --> pdb=" O ASN O 386 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASN O 386 " --> pdb=" O ARG N 452 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU N 454 " --> pdb=" O ASP O 384 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP O 384 " --> pdb=" O LEU N 454 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ILE O 382 " --> pdb=" O SER N 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG O 387 " --> pdb=" O TYR O 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR O 391 " --> pdb=" O GLU O 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU O 402 " --> pdb=" O THR O 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE O 428 " --> pdb=" O ILE O 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP O 430 " --> pdb=" O THR O 453 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG O 452 " --> pdb=" O ASN A 386 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASN A 386 " --> pdb=" O ARG O 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU O 454 " --> pdb=" O ASP A 384 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASP A 384 " --> pdb=" O LEU O 454 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER O 456 " --> pdb=" O ILE A 382 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ILE A 382 " --> pdb=" O SER O 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG A 387 " --> pdb=" O TYR A 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR A 391 " --> pdb=" O GLU A 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU A 402 " --> pdb=" O THR A 391 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE A 428 " --> pdb=" O ILE A 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP A 430 " --> pdb=" O THR A 453 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG A 452 " --> pdb=" O ASN B 386 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN B 386 " --> pdb=" O ARG A 452 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU A 454 " --> pdb=" O ASP B 384 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASP B 384 " --> pdb=" O LEU A 454 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER A 456 " --> pdb=" O ILE B 382 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE B 382 " --> pdb=" O SER A 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG B 387 " --> pdb=" O TYR B 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR B 391 " --> pdb=" O GLU B 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU B 402 " --> pdb=" O THR B 391 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 415 through 416 removed outlier: 3.665A pdb=" N ILE B 428 " --> pdb=" O ILE B 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP B 430 " --> pdb=" O THR B 453 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG B 452 " --> pdb=" O ASN C 386 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASN C 386 " --> pdb=" O ARG B 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU B 454 " --> pdb=" O ASP C 384 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASP C 384 " --> pdb=" O LEU B 454 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N SER B 456 " --> pdb=" O ILE C 382 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ILE C 382 " --> pdb=" O SER B 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG C 387 " --> pdb=" O TYR C 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR C 391 " --> pdb=" O GLU C 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU C 402 " --> pdb=" O THR C 391 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'O' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE O 428 " --> pdb=" O ILE O 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP O 430 " --> pdb=" O THR O 453 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG O 452 " --> pdb=" O ASN A 386 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASN A 386 " --> pdb=" O ARG O 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU O 454 " --> pdb=" O ASP A 384 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASP A 384 " --> pdb=" O LEU O 454 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER O 456 " --> pdb=" O ILE A 382 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ILE A 382 " --> pdb=" O SER O 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG A 387 " --> pdb=" O TYR A 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR A 391 " --> pdb=" O GLU A 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU A 402 " --> pdb=" O THR A 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE A 428 " --> pdb=" O ILE A 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP A 430 " --> pdb=" O THR A 453 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG A 452 " --> pdb=" O ASN B 386 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN B 386 " --> pdb=" O ARG A 452 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU A 454 " --> pdb=" O ASP B 384 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASP B 384 " --> pdb=" O LEU A 454 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER A 456 " --> pdb=" O ILE B 382 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE B 382 " --> pdb=" O SER A 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG B 387 " --> pdb=" O TYR B 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR B 391 " --> pdb=" O GLU B 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU B 402 " --> pdb=" O THR B 391 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE B 428 " --> pdb=" O ILE B 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP B 430 " --> pdb=" O THR B 453 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG B 452 " --> pdb=" O ASN C 386 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASN C 386 " --> pdb=" O ARG B 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU B 454 " --> pdb=" O ASP C 384 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASP C 384 " --> pdb=" O LEU B 454 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N SER B 456 " --> pdb=" O ILE C 382 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ILE C 382 " --> pdb=" O SER B 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG C 387 " --> pdb=" O TYR C 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR C 391 " --> pdb=" O GLU C 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU C 402 " --> pdb=" O THR C 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE C 428 " --> pdb=" O ILE C 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP C 430 " --> pdb=" O THR C 453 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASP D 384 " --> pdb=" O LEU C 454 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE D 382 " --> pdb=" O SER C 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG D 387 " --> pdb=" O TYR D 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR D 391 " --> pdb=" O GLU D 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU D 402 " --> pdb=" O THR D 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE D 428 " --> pdb=" O ILE D 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP D 430 " --> pdb=" O THR D 453 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE E 382 " --> pdb=" O SER D 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG E 387 " --> pdb=" O TYR E 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR E 391 " --> pdb=" O GLU E 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU E 402 " --> pdb=" O THR E 391 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE E 428 " --> pdb=" O ILE E 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP E 430 " --> pdb=" O THR E 453 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE F 382 " --> pdb=" O SER E 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG F 387 " --> pdb=" O TYR F 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR F 391 " --> pdb=" O GLU F 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU F 402 " --> pdb=" O THR F 391 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE F 428 " --> pdb=" O ILE F 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP F 430 " --> pdb=" O THR F 453 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG F 452 " --> pdb=" O ASN G 386 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN G 386 " --> pdb=" O ARG F 452 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU F 454 " --> pdb=" O ASP G 384 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP G 384 " --> pdb=" O LEU F 454 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER F 456 " --> pdb=" O ILE G 382 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILE G 382 " --> pdb=" O SER F 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG G 387 " --> pdb=" O TYR G 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR G 391 " --> pdb=" O GLU G 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU G 402 " --> pdb=" O THR G 391 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'G' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE G 428 " --> pdb=" O ILE G 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP G 430 " --> pdb=" O THR G 453 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ARG G 452 " --> pdb=" O ASN H 386 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN H 386 " --> pdb=" O ARG G 452 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU G 454 " --> pdb=" O ASP H 384 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP H 384 " --> pdb=" O LEU G 454 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER G 456 " --> pdb=" O ILE H 382 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE H 382 " --> pdb=" O SER G 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG H 387 " --> pdb=" O TYR H 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR H 391 " --> pdb=" O GLU H 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU H 402 " --> pdb=" O THR H 391 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'H' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE H 428 " --> pdb=" O ILE H 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP H 430 " --> pdb=" O THR H 453 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG H 452 " --> pdb=" O ASN I 386 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASP I 384 " --> pdb=" O LEU H 454 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE I 382 " --> pdb=" O SER H 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG I 387 " --> pdb=" O TYR I 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR I 391 " --> pdb=" O GLU I 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU I 402 " --> pdb=" O THR I 391 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE I 428 " --> pdb=" O ILE I 455 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASP I 430 " --> pdb=" O THR I 453 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE J 382 " --> pdb=" O SER I 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG J 387 " --> pdb=" O TYR J 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR J 391 " --> pdb=" O GLU J 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU J 402 " --> pdb=" O THR J 391 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'J' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE J 428 " --> pdb=" O ILE J 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP J 430 " --> pdb=" O THR J 453 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG J 452 " --> pdb=" O ASN K 386 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE K 382 " --> pdb=" O SER J 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG K 387 " --> pdb=" O TYR K 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR K 391 " --> pdb=" O GLU K 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU K 402 " --> pdb=" O THR K 391 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'K' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE K 428 " --> pdb=" O ILE K 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP K 430 " --> pdb=" O THR K 453 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ARG K 452 " --> pdb=" O ASN L 386 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ASN L 386 " --> pdb=" O ARG K 452 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU K 454 " --> pdb=" O ASP L 384 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ASP L 384 " --> pdb=" O LEU K 454 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER K 456 " --> pdb=" O ILE L 382 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE L 382 " --> pdb=" O SER K 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG L 387 " --> pdb=" O TYR L 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR L 391 " --> pdb=" O GLU L 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU L 402 " --> pdb=" O THR L 391 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'L' and resid 415 through 416 removed outlier: 3.665A pdb=" N ILE L 428 " --> pdb=" O ILE L 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP L 430 " --> pdb=" O THR L 453 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ARG L 452 " --> pdb=" O ASN M 386 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN M 386 " --> pdb=" O ARG L 452 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU L 454 " --> pdb=" O ASP M 384 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASP M 384 " --> pdb=" O LEU L 454 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N SER L 456 " --> pdb=" O ILE M 382 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ILE M 382 " --> pdb=" O SER L 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG M 387 " --> pdb=" O TYR M 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR M 391 " --> pdb=" O GLU M 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU M 402 " --> pdb=" O THR M 391 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'M' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE M 428 " --> pdb=" O ILE M 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP M 430 " --> pdb=" O THR M 453 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE N 382 " --> pdb=" O SER M 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG N 387 " --> pdb=" O TYR N 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR N 391 " --> pdb=" O GLU N 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU N 402 " --> pdb=" O THR N 391 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'N' and resid 415 through 416 removed outlier: 3.665A pdb=" N ILE N 428 " --> pdb=" O ILE N 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP N 430 " --> pdb=" O THR N 453 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG N 452 " --> pdb=" O ASN O 386 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASN O 386 " --> pdb=" O ARG N 452 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU N 454 " --> pdb=" O ASP O 384 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP O 384 " --> pdb=" O LEU N 454 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ILE O 382 " --> pdb=" O SER N 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG O 387 " --> pdb=" O TYR O 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR O 391 " --> pdb=" O GLU O 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU O 402 " --> pdb=" O THR O 391 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET B 183 " --> pdb=" O LEU B 278 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET B 202 " --> pdb=" O TYR B 195 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 327 through 331 Processing sheet with id=AD2, first strand: chain 'C' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET C 183 " --> pdb=" O LEU C 278 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'C' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET C 202 " --> pdb=" O TYR C 195 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 327 through 331 Processing sheet with id=AD5, first strand: chain 'D' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET D 183 " --> pdb=" O LEU D 278 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET D 202 " --> pdb=" O TYR D 195 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'D' and resid 327 through 331 Processing sheet with id=AD8, first strand: chain 'E' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET E 183 " --> pdb=" O LEU E 278 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET E 202 " --> pdb=" O TYR E 195 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'F' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET F 183 " --> pdb=" O LEU F 278 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'F' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET F 202 " --> pdb=" O TYR F 195 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'F' and resid 327 through 331 Processing sheet with id=AE4, first strand: chain 'G' and resid 178 through 184 removed outlier: 3.595A pdb=" N MET G 183 " --> pdb=" O LEU G 278 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'G' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET G 202 " --> pdb=" O TYR G 195 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'G' and resid 327 through 331 Processing sheet with id=AE7, first strand: chain 'H' and resid 178 through 184 removed outlier: 3.595A pdb=" N MET H 183 " --> pdb=" O LEU H 278 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'H' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET H 202 " --> pdb=" O TYR H 195 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'H' and resid 327 through 331 Processing sheet with id=AF1, first strand: chain 'I' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET I 183 " --> pdb=" O LEU I 278 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'I' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET I 202 " --> pdb=" O TYR I 195 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'I' and resid 327 through 331 Processing sheet with id=AF4, first strand: chain 'J' and resid 178 through 184 removed outlier: 3.595A pdb=" N MET J 183 " --> pdb=" O LEU J 278 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'J' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET J 202 " --> pdb=" O TYR J 195 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'K' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET K 183 " --> pdb=" O LEU K 278 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'K' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET K 202 " --> pdb=" O TYR K 195 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'K' and resid 327 through 331 Processing sheet with id=AF9, first strand: chain 'L' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET L 183 " --> pdb=" O LEU L 278 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'L' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET L 202 " --> pdb=" O TYR L 195 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'L' and resid 327 through 331 Processing sheet with id=AG3, first strand: chain 'M' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET M 183 " --> pdb=" O LEU M 278 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'M' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET M 202 " --> pdb=" O TYR M 195 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'M' and resid 327 through 331 Processing sheet with id=AG6, first strand: chain 'N' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET N 183 " --> pdb=" O LEU N 278 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'N' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET N 202 " --> pdb=" O TYR N 195 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'N' and resid 327 through 331 Processing sheet with id=AG9, first strand: chain 'O' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET O 183 " --> pdb=" O LEU O 278 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'O' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET O 202 " --> pdb=" O TYR O 195 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'O' and resid 327 through 331 2768 hydrogen bonds defined for protein. 7401 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: 12.27 Time building geometry restraints manager: 4.48 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 13078 1.33 - 1.45: 5439 1.45 - 1.57: 22800 1.57 - 1.69: 23 1.69 - 1.81: 210 Bond restraints: 41550 Sorted by residual: bond pdb=" CB GLN M 216 " pdb=" CG GLN M 216 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.75e+00 bond pdb=" CB GLN K 216 " pdb=" CG GLN K 216 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.72e+00 bond pdb=" CB GLN D 216 " pdb=" CG GLN D 216 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.69e+00 bond pdb=" CB GLN G 216 " pdb=" CG GLN G 216 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.68e+00 bond pdb=" CB GLN O 216 " pdb=" CG GLN O 216 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.67e+00 ... (remaining 41545 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.60: 55129 3.60 - 7.21: 1031 7.21 - 10.81: 195 10.81 - 14.42: 0 14.42 - 18.02: 30 Bond angle restraints: 56385 Sorted by residual: angle pdb=" CA GLU N 517 " pdb=" CB GLU N 517 " pdb=" CG GLU N 517 " ideal model delta sigma weight residual 114.10 129.52 -15.42 2.00e+00 2.50e-01 5.94e+01 angle pdb=" CA GLU F 517 " pdb=" CB GLU F 517 " pdb=" CG GLU F 517 " ideal model delta sigma weight residual 114.10 129.51 -15.41 2.00e+00 2.50e-01 5.94e+01 angle pdb=" CA GLU L 517 " pdb=" CB GLU L 517 " pdb=" CG GLU L 517 " ideal model delta sigma weight residual 114.10 129.51 -15.41 2.00e+00 2.50e-01 5.94e+01 angle pdb=" CA GLU H 517 " pdb=" CB GLU H 517 " pdb=" CG GLU H 517 " ideal model delta sigma weight residual 114.10 129.50 -15.40 2.00e+00 2.50e-01 5.93e+01 angle pdb=" CA GLU E 517 " pdb=" CB GLU E 517 " pdb=" CG GLU E 517 " ideal model delta sigma weight residual 114.10 129.50 -15.40 2.00e+00 2.50e-01 5.93e+01 ... (remaining 56380 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.75: 22335 14.75 - 29.49: 2077 29.49 - 44.24: 668 44.24 - 58.98: 180 58.98 - 73.72: 60 Dihedral angle restraints: 25320 sinusoidal: 9915 harmonic: 15405 Sorted by residual: dihedral pdb=" CA THR M 283 " pdb=" C THR M 283 " pdb=" N ALA M 284 " pdb=" CA ALA M 284 " ideal model delta harmonic sigma weight residual -180.00 -151.12 -28.88 0 5.00e+00 4.00e-02 3.34e+01 dihedral pdb=" CA THR L 283 " pdb=" C THR L 283 " pdb=" N ALA L 284 " pdb=" CA ALA L 284 " ideal model delta harmonic sigma weight residual -180.00 -151.12 -28.88 0 5.00e+00 4.00e-02 3.34e+01 dihedral pdb=" CA THR N 283 " pdb=" C THR N 283 " pdb=" N ALA N 284 " pdb=" CA ALA N 284 " ideal model delta harmonic sigma weight residual 180.00 -151.13 -28.87 0 5.00e+00 4.00e-02 3.33e+01 ... (remaining 25317 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 3908 0.049 - 0.098: 1997 0.098 - 0.147: 578 0.147 - 0.196: 192 0.196 - 0.245: 75 Chirality restraints: 6750 Sorted by residual: chirality pdb=" CB ILE I 518 " pdb=" CA ILE I 518 " pdb=" CG1 ILE I 518 " pdb=" CG2 ILE I 518 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.25 2.00e-01 2.50e+01 1.50e+00 chirality pdb=" CB ILE E 518 " pdb=" CA ILE E 518 " pdb=" CG1 ILE E 518 " pdb=" CG2 ILE E 518 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.24 2.00e-01 2.50e+01 1.49e+00 chirality pdb=" CB ILE F 518 " pdb=" CA ILE F 518 " pdb=" CG1 ILE F 518 " pdb=" CG2 ILE F 518 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.24 2.00e-01 2.50e+01 1.48e+00 ... (remaining 6747 not shown) Planarity restraints: 7260 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG H 370 " 0.069 5.00e-02 4.00e+02 1.05e-01 1.77e+01 pdb=" N PRO H 371 " -0.182 5.00e-02 4.00e+02 pdb=" CA PRO H 371 " 0.057 5.00e-02 4.00e+02 pdb=" CD PRO H 371 " 0.057 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG A 370 " -0.069 5.00e-02 4.00e+02 1.05e-01 1.77e+01 pdb=" N PRO A 371 " 0.182 5.00e-02 4.00e+02 pdb=" CA PRO A 371 " -0.057 5.00e-02 4.00e+02 pdb=" CD PRO A 371 " -0.056 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG I 370 " 0.069 5.00e-02 4.00e+02 1.05e-01 1.77e+01 pdb=" N PRO I 371 " -0.182 5.00e-02 4.00e+02 pdb=" CA PRO I 371 " 0.057 5.00e-02 4.00e+02 pdb=" CD PRO I 371 " 0.056 5.00e-02 4.00e+02 ... (remaining 7257 not shown) Histogram of nonbonded interaction distances: 1.83 - 2.45: 150 2.45 - 3.06: 24282 3.06 - 3.67: 59459 3.67 - 4.29: 79175 4.29 - 4.90: 135995 Nonbonded interactions: 299061 Sorted by model distance: nonbonded pdb=" N GLY E 223 " pdb=" O GLN F 178 " model vdw 1.835 3.120 nonbonded pdb=" N GLY J 223 " pdb=" O GLN K 178 " model vdw 1.897 3.120 nonbonded pdb=" O THR A 188 " pdb=" NH1 ARG O 415 " model vdw 1.963 3.120 nonbonded pdb=" ND2 ASN K 506 " pdb=" OG SER M 541 " model vdw 2.000 3.120 nonbonded pdb=" O LEU K 197 " pdb=" NH1 ARG K 411 " model vdw 2.079 3.120 ... (remaining 299056 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: 0.16 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' } 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: 1.790 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 0.540 Check model and map are aligned: 0.120 Set scattering table: 0.110 Process input model: 37.510 Find NCS groups from input model: 0.480 Set up NCS constraints: 0.090 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: 0.000 Load rotamer database and sin/cos tables:1.100 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 41.780 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7841 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 0.065 41550 Z= 0.430 Angle : 1.321 18.019 56385 Z= 0.694 Chirality : 0.067 0.245 6750 Planarity : 0.009 0.105 7260 Dihedral : 14.141 73.725 15360 Min Nonbonded Distance : 1.835 Molprobity Statistics. All-atom Clashscore : 8.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.50 % Favored : 93.50 % Rotamer: Outliers : 7.64 % Allowed : 13.95 % Favored : 78.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -4.93 (0.09), residues: 5310 helix: -5.40 (0.04), residues: 555 sheet: -2.68 (0.10), residues: 2070 loop : -3.25 (0.09), residues: 2685 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.002 ARG K 474 TYR 0.024 0.003 TYR G 406 PHE 0.025 0.003 PHE O 289 TRP 0.034 0.004 TRP B 325 HIS 0.008 0.004 HIS J 303 Details of bonding type rmsd covalent geometry : bond 0.00986 (41550) covalent geometry : angle 1.32071 (56385) hydrogen bonds : bond 0.30945 ( 1825) hydrogen bonds : angle 10.67753 ( 7401) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1905 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 345 poor density : 1560 time to evaluate : 1.614 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: A 178 GLN cc_start: 0.7025 (mm-40) cc_final: 0.6811 (mm-40) REVERT: A 180 ILE cc_start: 0.7897 (mm) cc_final: 0.7058 (mm) REVERT: A 298 ASP cc_start: 0.8381 (p0) cc_final: 0.8130 (p0) REVERT: A 416 PHE cc_start: 0.8185 (m-80) cc_final: 0.7553 (m-80) REVERT: A 432 ASN cc_start: 0.8506 (p0) cc_final: 0.7917 (p0) REVERT: A 479 ASP cc_start: 0.8070 (t0) cc_final: 0.7745 (t0) REVERT: A 517 GLU cc_start: 0.6757 (OUTLIER) cc_final: 0.6491 (tp30) REVERT: A 536 GLN cc_start: 0.6095 (tt0) cc_final: 0.5652 (tt0) REVERT: B 252 MET cc_start: 0.5964 (ppp) cc_final: 0.5427 (ppp) REVERT: B 376 GLN cc_start: 0.8457 (mp-120) cc_final: 0.8253 (mm-40) REVERT: B 432 ASN cc_start: 0.8745 (p0) cc_final: 0.8393 (p0) REVERT: C 178 GLN cc_start: 0.8235 (mm-40) cc_final: 0.7965 (mm-40) REVERT: C 289 PHE cc_start: 0.8345 (t80) cc_final: 0.8140 (t80) REVERT: C 373 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7857 (tt) REVERT: C 376 GLN cc_start: 0.8575 (mp-120) cc_final: 0.8332 (mm-40) REVERT: C 479 ASP cc_start: 0.8537 (t0) cc_final: 0.8236 (t0) REVERT: C 555 ASP cc_start: 0.6877 (t70) cc_final: 0.6507 (m-30) REVERT: D 178 GLN cc_start: 0.7717 (mm-40) cc_final: 0.7387 (mm-40) REVERT: D 188 THR cc_start: 0.9473 (t) cc_final: 0.9020 (p) REVERT: D 202 MET cc_start: 0.5493 (ttm) cc_final: 0.5017 (ttt) REVERT: D 274 ASP cc_start: 0.7894 (p0) cc_final: 0.7652 (p0) REVERT: D 285 GLU cc_start: 0.7714 (pp20) cc_final: 0.7292 (pp20) REVERT: D 423 GLU cc_start: 0.7426 (tt0) cc_final: 0.7007 (tt0) REVERT: D 517 GLU cc_start: 0.7587 (OUTLIER) cc_final: 0.7146 (tp30) REVERT: D 520 ASP cc_start: 0.8017 (m-30) cc_final: 0.7755 (m-30) REVERT: E 178 GLN cc_start: 0.8955 (mm-40) cc_final: 0.8552 (mm-40) REVERT: E 180 ILE cc_start: 0.9372 (mm) cc_final: 0.9150 (mt) REVERT: E 202 MET cc_start: 0.5064 (ttm) cc_final: 0.4550 (mtp) REVERT: E 376 GLN cc_start: 0.9023 (mp-120) cc_final: 0.8722 (mp10) REVERT: E 390 TYR cc_start: 0.9072 (m-80) cc_final: 0.8859 (m-10) REVERT: E 392 LYS cc_start: 0.8228 (mptt) cc_final: 0.7995 (mppt) REVERT: E 403 HIS cc_start: 0.8799 (p-80) cc_final: 0.8590 (p90) REVERT: E 456 SER cc_start: 0.8992 (t) cc_final: 0.8641 (t) REVERT: E 474 ARG cc_start: 0.8888 (ttt180) cc_final: 0.8688 (ttt-90) REVERT: E 498 ARG cc_start: 0.7338 (mmt180) cc_final: 0.6996 (tpp-160) REVERT: E 555 ASP cc_start: 0.7057 (t70) cc_final: 0.6493 (m-30) REVERT: F 178 GLN cc_start: 0.8274 (mm-40) cc_final: 0.7850 (mm-40) REVERT: F 187 ASN cc_start: 0.8979 (m-40) cc_final: 0.8763 (m110) REVERT: F 318 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8671 (pt) REVERT: F 320 ARG cc_start: 0.8353 (mtt-85) cc_final: 0.8099 (mtt90) REVERT: F 359 LEU cc_start: 0.8479 (tt) cc_final: 0.8050 (tt) REVERT: F 373 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8321 (pp) REVERT: F 469 VAL cc_start: 0.9159 (p) cc_final: 0.8918 (t) REVERT: F 512 MET cc_start: 0.8388 (mtt) cc_final: 0.7912 (mtt) REVERT: F 555 ASP cc_start: 0.7442 (t70) cc_final: 0.7103 (t0) REVERT: G 178 GLN cc_start: 0.8558 (mm-40) cc_final: 0.8234 (mm-40) REVERT: G 187 ASN cc_start: 0.8559 (m-40) cc_final: 0.8333 (m-40) REVERT: G 193 ARG cc_start: 0.8216 (mtm-85) cc_final: 0.7889 (mtm-85) REVERT: G 222 LEU cc_start: 0.7888 (OUTLIER) cc_final: 0.7547 (pt) REVERT: G 361 GLU cc_start: 0.7663 (pm20) cc_final: 0.6870 (pm20) REVERT: G 376 GLN cc_start: 0.9307 (mp-120) cc_final: 0.8842 (mp10) REVERT: G 402 GLU cc_start: 0.6872 (pm20) cc_final: 0.6489 (pm20) REVERT: G 411 ARG cc_start: 0.8549 (ptp-170) cc_final: 0.8324 (ptp90) REVERT: G 478 THR cc_start: 0.7950 (OUTLIER) cc_final: 0.7749 (m) REVERT: G 555 ASP cc_start: 0.7706 (t70) cc_final: 0.6845 (t0) REVERT: H 178 GLN cc_start: 0.7631 (mm-40) cc_final: 0.7401 (mm-40) REVERT: H 187 ASN cc_start: 0.8560 (m-40) cc_final: 0.8290 (m110) REVERT: H 318 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8752 (pt) REVERT: H 376 GLN cc_start: 0.9054 (mp-120) cc_final: 0.8650 (mm-40) REVERT: H 402 GLU cc_start: 0.7758 (pm20) cc_final: 0.7270 (pm20) REVERT: H 411 ARG cc_start: 0.8755 (ptp-170) cc_final: 0.8246 (ptp90) REVERT: H 453 THR cc_start: 0.8909 (OUTLIER) cc_final: 0.8540 (m) REVERT: H 518 ILE cc_start: 0.9270 (tt) cc_final: 0.9017 (tt) REVERT: H 537 SER cc_start: 0.8232 (p) cc_final: 0.8018 (p) REVERT: I 178 GLN cc_start: 0.7980 (mm-40) cc_final: 0.7555 (mm-40) REVERT: I 188 THR cc_start: 0.9397 (t) cc_final: 0.8780 (p) REVERT: I 195 TYR cc_start: 0.8030 (m-80) cc_final: 0.7382 (m-10) REVERT: I 287 VAL cc_start: 0.9361 (OUTLIER) cc_final: 0.9142 (p) REVERT: I 376 GLN cc_start: 0.8819 (mp-120) cc_final: 0.8469 (mm-40) REVERT: I 427 ASP cc_start: 0.8165 (OUTLIER) cc_final: 0.7785 (m-30) REVERT: I 495 SER cc_start: 0.7698 (m) cc_final: 0.7462 (p) REVERT: I 517 GLU cc_start: 0.8402 (OUTLIER) cc_final: 0.8081 (tm-30) REVERT: J 178 GLN cc_start: 0.7955 (mm-40) cc_final: 0.7681 (mm-40) REVERT: J 179 LYS cc_start: 0.8481 (OUTLIER) cc_final: 0.8242 (pttm) REVERT: J 318 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8617 (pp) REVERT: J 361 GLU cc_start: 0.7622 (pm20) cc_final: 0.7299 (pm20) REVERT: J 376 GLN cc_start: 0.8761 (mp-120) cc_final: 0.8314 (mm-40) REVERT: J 413 LEU cc_start: 0.9062 (tm) cc_final: 0.8512 (tt) REVERT: J 456 SER cc_start: 0.9089 (t) cc_final: 0.8866 (t) REVERT: J 512 MET cc_start: 0.8791 (mtt) cc_final: 0.8575 (mtm) REVERT: J 555 ASP cc_start: 0.7106 (t70) cc_final: 0.6781 (t0) REVERT: K 182 VAL cc_start: 0.9618 (t) cc_final: 0.9197 (m) REVERT: K 254 LEU cc_start: 0.7794 (OUTLIER) cc_final: 0.7541 (tp) REVERT: K 285 GLU cc_start: 0.8350 (pp20) cc_final: 0.6792 (tp30) REVERT: K 304 VAL cc_start: 0.9477 (OUTLIER) cc_final: 0.9060 (t) REVERT: K 359 LEU cc_start: 0.8650 (tt) cc_final: 0.8216 (tt) REVERT: K 366 THR cc_start: 0.9377 (p) cc_final: 0.9031 (t) REVERT: K 373 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8241 (pt) REVERT: K 376 GLN cc_start: 0.8703 (mp-120) cc_final: 0.8448 (mm-40) REVERT: K 402 GLU cc_start: 0.7224 (pm20) cc_final: 0.6927 (pm20) REVERT: K 411 ARG cc_start: 0.8023 (ptp-170) cc_final: 0.7815 (ptp90) REVERT: K 508 VAL cc_start: 0.9758 (m) cc_final: 0.9470 (p) REVERT: L 222 LEU cc_start: 0.7459 (OUTLIER) cc_final: 0.7053 (pt) REVERT: L 373 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.8655 (pt) REVERT: L 402 GLU cc_start: 0.7879 (pm20) cc_final: 0.7676 (pm20) REVERT: L 403 HIS cc_start: 0.9336 (p-80) cc_final: 0.8969 (p-80) REVERT: L 422 ILE cc_start: 0.9355 (mm) cc_final: 0.9096 (mp) REVERT: L 514 GLU cc_start: 0.8675 (pp20) cc_final: 0.8242 (pp20) REVERT: L 518 ILE cc_start: 0.9258 (tt) cc_final: 0.8986 (tt) REVERT: L 522 LEU cc_start: 0.9049 (mp) cc_final: 0.8827 (mp) REVERT: L 536 GLN cc_start: 0.8115 (tt0) cc_final: 0.7875 (tt0) REVERT: L 543 ASP cc_start: 0.6860 (OUTLIER) cc_final: 0.6469 (p0) REVERT: L 555 ASP cc_start: 0.6924 (t70) cc_final: 0.6713 (t0) REVERT: M 178 GLN cc_start: 0.8629 (mm-40) cc_final: 0.8260 (mm-40) REVERT: M 188 THR cc_start: 0.9580 (t) cc_final: 0.9232 (p) REVERT: M 361 GLU cc_start: 0.8182 (pm20) cc_final: 0.7592 (pm20) REVERT: M 376 GLN cc_start: 0.8800 (mp-120) cc_final: 0.8326 (mp10) REVERT: M 403 HIS cc_start: 0.9060 (p-80) cc_final: 0.8835 (p-80) REVERT: M 479 ASP cc_start: 0.7374 (t0) cc_final: 0.6829 (t0) REVERT: M 518 ILE cc_start: 0.9207 (tt) cc_final: 0.8978 (tt) REVERT: M 533 ILE cc_start: 0.8747 (mm) cc_final: 0.8391 (mm) REVERT: N 187 ASN cc_start: 0.8448 (m-40) cc_final: 0.8150 (m-40) REVERT: N 266 ASN cc_start: 0.8034 (t160) cc_final: 0.7402 (t0) REVERT: N 479 ASP cc_start: 0.8021 (t0) cc_final: 0.7612 (t0) REVERT: N 514 GLU cc_start: 0.8820 (pp20) cc_final: 0.8276 (pp20) REVERT: N 555 ASP cc_start: 0.6888 (t70) cc_final: 0.5637 (t0) REVERT: O 178 GLN cc_start: 0.8310 (mm-40) cc_final: 0.7750 (mm-40) REVERT: O 185 LEU cc_start: 0.9186 (mt) cc_final: 0.8876 (mt) REVERT: O 187 ASN cc_start: 0.8842 (m-40) cc_final: 0.8560 (m110) REVERT: O 195 TYR cc_start: 0.8372 (m-80) cc_final: 0.8007 (m-80) REVERT: O 252 MET cc_start: 0.7063 (ppp) cc_final: 0.6500 (ptm) REVERT: O 361 GLU cc_start: 0.8039 (pm20) cc_final: 0.7780 (pm20) REVERT: O 475 ASP cc_start: 0.8446 (m-30) cc_final: 0.8225 (m-30) REVERT: O 478 THR cc_start: 0.8557 (OUTLIER) cc_final: 0.8285 (m) REVERT: O 479 ASP cc_start: 0.8459 (t0) cc_final: 0.8159 (t0) REVERT: O 481 VAL cc_start: 0.9263 (t) cc_final: 0.9047 (m) REVERT: O 555 ASP cc_start: 0.7246 (t70) cc_final: 0.6187 (t0) outliers start: 345 outliers final: 119 residues processed: 1684 average time/residue: 0.2550 time to fit residues: 700.9044 Evaluate side-chains 1208 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 140 poor density : 1068 time to evaluate : 1.667 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 179 LYS Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain A residue 543 ASP Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 254 LEU Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 305 GLU Chi-restraints excluded: chain B residue 419 ASP Chi-restraints excluded: chain B residue 458 ILE Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 517 GLU Chi-restraints excluded: chain B residue 528 GLU Chi-restraints excluded: chain B residue 543 ASP Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain C residue 254 LEU Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 305 GLU Chi-restraints excluded: chain C residue 373 LEU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 517 GLU Chi-restraints excluded: chain C residue 528 GLU Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 305 GLU Chi-restraints excluded: chain D residue 419 ASP Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain D residue 517 GLU Chi-restraints excluded: chain E residue 192 ASP Chi-restraints excluded: chain E residue 254 LEU Chi-restraints excluded: chain E residue 305 GLU Chi-restraints excluded: chain E residue 419 ASP Chi-restraints excluded: chain E residue 447 LEU Chi-restraints excluded: chain E residue 453 THR Chi-restraints excluded: chain E residue 458 ILE Chi-restraints excluded: chain E residue 517 GLU Chi-restraints excluded: chain F residue 179 LYS Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 305 GLU Chi-restraints excluded: chain F residue 318 LEU Chi-restraints excluded: chain F residue 373 LEU Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain F residue 458 ILE Chi-restraints excluded: chain F residue 543 ASP Chi-restraints excluded: chain G residue 222 LEU Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 305 GLU Chi-restraints excluded: chain G residue 419 ASP Chi-restraints excluded: chain G residue 447 LEU Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 478 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 517 GLU Chi-restraints excluded: chain G residue 543 ASP Chi-restraints excluded: chain H residue 254 LEU Chi-restraints excluded: chain H residue 304 VAL Chi-restraints excluded: chain H residue 318 LEU Chi-restraints excluded: chain H residue 419 ASP Chi-restraints excluded: chain H residue 427 ASP Chi-restraints excluded: chain H residue 447 LEU Chi-restraints excluded: chain H residue 453 THR Chi-restraints excluded: chain H residue 458 ILE Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 543 ASP Chi-restraints excluded: chain I residue 254 LEU Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 291 GLU Chi-restraints excluded: chain I residue 305 GLU Chi-restraints excluded: chain I residue 427 ASP Chi-restraints excluded: chain I residue 453 THR Chi-restraints excluded: chain I residue 458 ILE Chi-restraints excluded: chain I residue 492 LEU Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain I residue 543 ASP Chi-restraints excluded: chain J residue 179 LYS Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 291 GLU Chi-restraints excluded: chain J residue 304 VAL Chi-restraints excluded: chain J residue 305 GLU Chi-restraints excluded: chain J residue 318 LEU Chi-restraints excluded: chain J residue 419 ASP Chi-restraints excluded: chain J residue 427 ASP Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain J residue 458 ILE Chi-restraints excluded: chain J residue 492 LEU Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain J residue 543 ASP Chi-restraints excluded: chain K residue 179 LYS Chi-restraints excluded: chain K residue 254 LEU Chi-restraints excluded: chain K residue 291 GLU Chi-restraints excluded: chain K residue 304 VAL Chi-restraints excluded: chain K residue 373 LEU Chi-restraints excluded: chain K residue 419 ASP Chi-restraints excluded: chain K residue 447 LEU Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 517 GLU Chi-restraints excluded: chain K residue 543 ASP Chi-restraints excluded: chain L residue 222 LEU Chi-restraints excluded: chain L residue 291 GLU Chi-restraints excluded: chain L residue 304 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 447 LEU Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 528 GLU Chi-restraints excluded: chain L residue 543 ASP Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 254 LEU Chi-restraints excluded: chain M residue 291 GLU Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 305 GLU Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 427 ASP Chi-restraints excluded: chain M residue 458 ILE Chi-restraints excluded: chain N residue 254 LEU Chi-restraints excluded: chain N residue 304 VAL Chi-restraints excluded: chain N residue 305 GLU Chi-restraints excluded: chain N residue 373 LEU Chi-restraints excluded: chain N residue 419 ASP Chi-restraints excluded: chain N residue 427 ASP Chi-restraints excluded: chain N residue 447 LEU Chi-restraints excluded: chain N residue 458 ILE Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 543 ASP Chi-restraints excluded: chain O residue 373 LEU Chi-restraints excluded: chain O residue 419 ASP Chi-restraints excluded: chain O residue 447 LEU Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 478 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 543 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 394 optimal weight: 1.9990 chunk 430 optimal weight: 0.9980 chunk 41 optimal weight: 0.8980 chunk 265 optimal weight: 1.9990 chunk 523 optimal weight: 1.9990 chunk 497 optimal weight: 2.9990 chunk 414 optimal weight: 0.0670 chunk 310 optimal weight: 3.9990 chunk 488 optimal weight: 0.7980 chunk 366 optimal weight: 0.9990 chunk 223 optimal weight: 5.9990 overall best weight: 0.7520 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 260 GLN A 266 ASN A 276 ASN ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 340 ASN A 378 ASN A 463 HIS A 547 GLN B 261 ASN B 266 ASN ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 378 ASN B 536 GLN C 216 GLN ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 266 ASN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN ** C 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 276 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 378 ASN E 261 ASN E 276 ASN ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 547 GLN ** F 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 547 GLN G 276 ASN ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 364 GLN G 378 ASN ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 547 GLN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 357 ASN H 364 GLN ** H 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 261 ASN I 276 ASN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 378 ASN J 276 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 378 ASN ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 266 ASN K 276 ASN ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 536 GLN K 547 GLN L 266 ASN L 276 ASN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 357 ASN L 378 ASN ** L 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 547 GLN ** M 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 266 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 536 GLN ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 266 ASN N 276 ASN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 378 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 482 GLN N 547 GLN ** O 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 266 ASN O 276 ASN ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 340 ASN O 547 GLN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3491 r_free = 0.3491 target = 0.135029 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3038 r_free = 0.3038 target = 0.100134 restraints weight = 56914.118| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3090 r_free = 0.3090 target = 0.103914 restraints weight = 32087.075| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3126 r_free = 0.3126 target = 0.106484 restraints weight = 22229.686| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3149 r_free = 0.3149 target = 0.108191 restraints weight = 17581.925| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 41)----------------| | r_work = 0.3164 r_free = 0.3164 target = 0.109275 restraints weight = 15128.336| |-----------------------------------------------------------------------------| r_work (final): 0.3196 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8083 moved from start: 0.3205 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 41550 Z= 0.171 Angle : 0.796 12.854 56385 Z= 0.404 Chirality : 0.049 0.173 6750 Planarity : 0.007 0.083 7260 Dihedral : 8.408 59.928 6018 Min Nonbonded Distance : 2.347 Molprobity Statistics. All-atom Clashscore : 8.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.48 % Favored : 95.52 % Rotamer: Outliers : 6.33 % Allowed : 20.58 % Favored : 73.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -4.13 (0.10), residues: 5310 helix: -4.63 (0.07), residues: 615 sheet: -2.17 (0.09), residues: 2550 loop : -2.63 (0.12), residues: 2145 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG D 411 TYR 0.024 0.002 TYR F 472 PHE 0.028 0.002 PHE E 352 TRP 0.019 0.002 TRP N 540 HIS 0.004 0.001 HIS F 303 Details of bonding type rmsd covalent geometry : bond 0.00398 (41550) covalent geometry : angle 0.79615 (56385) hydrogen bonds : bond 0.04883 ( 1825) hydrogen bonds : angle 5.50033 ( 7401) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1517 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 286 poor density : 1231 time to evaluate : 1.489 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: A 178 GLN cc_start: 0.8193 (mm-40) cc_final: 0.7724 (mm-40) REVERT: A 192 ASP cc_start: 0.8782 (m-30) cc_final: 0.8340 (m-30) REVERT: A 209 THR cc_start: 0.9190 (OUTLIER) cc_final: 0.8955 (t) REVERT: A 252 MET cc_start: 0.7764 (ppp) cc_final: 0.7557 (ppp) REVERT: A 274 ASP cc_start: 0.7973 (p0) cc_final: 0.7504 (p0) REVERT: A 289 PHE cc_start: 0.7406 (t80) cc_final: 0.7028 (t80) REVERT: A 292 MET cc_start: 0.7861 (mtt) cc_final: 0.7571 (mtt) REVERT: A 310 ILE cc_start: 0.9282 (OUTLIER) cc_final: 0.8982 (mm) REVERT: A 339 LEU cc_start: 0.8645 (mm) cc_final: 0.8427 (tp) REVERT: A 361 GLU cc_start: 0.8122 (pm20) cc_final: 0.7368 (pm20) REVERT: A 373 LEU cc_start: 0.8372 (OUTLIER) cc_final: 0.8063 (pp) REVERT: A 416 PHE cc_start: 0.9162 (m-80) cc_final: 0.8651 (m-80) REVERT: A 432 ASN cc_start: 0.8839 (p0) cc_final: 0.8286 (p0) REVERT: A 479 ASP cc_start: 0.8014 (t0) cc_final: 0.7616 (t0) REVERT: A 517 GLU cc_start: 0.7680 (OUTLIER) cc_final: 0.7412 (tp30) REVERT: A 536 GLN cc_start: 0.8655 (tt0) cc_final: 0.8409 (tt0) REVERT: A 548 LYS cc_start: 0.8796 (tttt) cc_final: 0.7780 (tmmt) REVERT: B 222 LEU cc_start: 0.8582 (pt) cc_final: 0.7952 (pt) REVERT: B 252 MET cc_start: 0.7797 (ppp) cc_final: 0.6627 (ppp) REVERT: B 289 PHE cc_start: 0.8359 (t80) cc_final: 0.7697 (t80) REVERT: B 319 GLU cc_start: 0.8556 (pt0) cc_final: 0.8325 (pt0) REVERT: B 325 TRP cc_start: 0.9089 (m100) cc_final: 0.8810 (m100) REVERT: B 361 GLU cc_start: 0.8627 (pm20) cc_final: 0.7269 (pm20) REVERT: B 411 ARG cc_start: 0.8123 (OUTLIER) cc_final: 0.7602 (ttm170) REVERT: B 477 ASN cc_start: 0.8688 (m-40) cc_final: 0.8155 (t0) REVERT: B 502 LYS cc_start: 0.9237 (mtpp) cc_final: 0.8874 (mttt) REVERT: B 517 GLU cc_start: 0.8625 (OUTLIER) cc_final: 0.7964 (tm-30) REVERT: B 555 ASP cc_start: 0.7696 (m-30) cc_final: 0.7244 (t0) REVERT: C 285 GLU cc_start: 0.8617 (pp20) cc_final: 0.7995 (pp20) REVERT: C 310 ILE cc_start: 0.9442 (OUTLIER) cc_final: 0.9226 (mt) REVERT: C 321 LEU cc_start: 0.8336 (tt) cc_final: 0.7948 (tp) REVERT: C 361 GLU cc_start: 0.7975 (pm20) cc_final: 0.7268 (pm20) REVERT: C 375 THR cc_start: 0.8463 (OUTLIER) cc_final: 0.8234 (t) REVERT: C 411 ARG cc_start: 0.7798 (OUTLIER) cc_final: 0.7592 (ttp-170) REVERT: C 479 ASP cc_start: 0.8058 (t0) cc_final: 0.7656 (t0) REVERT: C 514 GLU cc_start: 0.8656 (pp20) cc_final: 0.8246 (pp20) REVERT: C 517 GLU cc_start: 0.8799 (OUTLIER) cc_final: 0.7857 (tm-30) REVERT: C 555 ASP cc_start: 0.8204 (t70) cc_final: 0.7843 (m-30) REVERT: D 178 GLN cc_start: 0.8496 (mm-40) cc_final: 0.7356 (mm-40) REVERT: D 188 THR cc_start: 0.9750 (t) cc_final: 0.9315 (p) REVERT: D 218 GLU cc_start: 0.7847 (tt0) cc_final: 0.7615 (tt0) REVERT: D 276 ASN cc_start: 0.8583 (t0) cc_final: 0.7875 (t0) REVERT: D 285 GLU cc_start: 0.8440 (pp20) cc_final: 0.8052 (pp20) REVERT: D 306 LEU cc_start: 0.8189 (tt) cc_final: 0.6748 (mp) REVERT: D 310 ILE cc_start: 0.9216 (OUTLIER) cc_final: 0.8850 (mt) REVERT: D 517 GLU cc_start: 0.8930 (OUTLIER) cc_final: 0.7945 (tm-30) REVERT: D 548 LYS cc_start: 0.8383 (pptt) cc_final: 0.7952 (ttmt) REVERT: E 178 GLN cc_start: 0.9000 (mm-40) cc_final: 0.8204 (mm-40) REVERT: E 276 ASN cc_start: 0.8804 (t0) cc_final: 0.8518 (t0) REVERT: E 318 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8385 (tt) REVERT: E 360 GLU cc_start: 0.8440 (pp20) cc_final: 0.7643 (tm-30) REVERT: E 361 GLU cc_start: 0.8625 (pm20) cc_final: 0.8017 (pm20) REVERT: E 386 ASN cc_start: 0.7228 (p0) cc_final: 0.6970 (p0) REVERT: E 393 LEU cc_start: 0.6784 (OUTLIER) cc_final: 0.6518 (tm) REVERT: E 402 GLU cc_start: 0.7268 (pm20) cc_final: 0.6556 (pm20) REVERT: E 410 ILE cc_start: 0.8351 (OUTLIER) cc_final: 0.7797 (pt) REVERT: E 421 GLN cc_start: 0.8561 (mt0) cc_final: 0.8203 (mt0) REVERT: E 456 SER cc_start: 0.9425 (t) cc_final: 0.9165 (t) REVERT: E 517 GLU cc_start: 0.8675 (OUTLIER) cc_final: 0.7815 (tm-30) REVERT: E 529 SER cc_start: 0.9358 (p) cc_final: 0.9084 (p) REVERT: E 554 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8781 (tp) REVERT: F 178 GLN cc_start: 0.9007 (mm-40) cc_final: 0.8191 (mm-40) REVERT: F 361 GLU cc_start: 0.8761 (pm20) cc_final: 0.7711 (pm20) REVERT: F 386 ASN cc_start: 0.7686 (p0) cc_final: 0.7438 (p0) REVERT: F 409 MET cc_start: 0.8306 (tmm) cc_final: 0.8077 (tmm) REVERT: F 512 MET cc_start: 0.8705 (mtt) cc_final: 0.8020 (mtp) REVERT: F 517 GLU cc_start: 0.8339 (tm-30) cc_final: 0.7960 (tm-30) REVERT: F 549 TRP cc_start: 0.8816 (m100) cc_final: 0.8493 (m100) REVERT: G 178 GLN cc_start: 0.8568 (mm-40) cc_final: 0.7504 (mm-40) REVERT: G 193 ARG cc_start: 0.8273 (mtm-85) cc_final: 0.7639 (mtp85) REVERT: G 202 MET cc_start: 0.7865 (ttm) cc_final: 0.7624 (mtp) REVERT: G 361 GLU cc_start: 0.8315 (pm20) cc_final: 0.7265 (pm20) REVERT: G 372 VAL cc_start: 0.8840 (m) cc_final: 0.8521 (p) REVERT: G 373 LEU cc_start: 0.8397 (OUTLIER) cc_final: 0.7983 (tt) REVERT: G 376 GLN cc_start: 0.9231 (mp-120) cc_final: 0.8733 (mm-40) REVERT: G 393 LEU cc_start: 0.7228 (OUTLIER) cc_final: 0.6443 (tm) REVERT: G 402 GLU cc_start: 0.8077 (pm20) cc_final: 0.7367 (pm20) REVERT: G 410 ILE cc_start: 0.8444 (OUTLIER) cc_final: 0.7986 (pt) REVERT: G 433 ASP cc_start: 0.7087 (p0) cc_final: 0.6808 (p0) REVERT: G 452 ARG cc_start: 0.8306 (mtp85) cc_final: 0.7979 (ttt90) REVERT: G 517 GLU cc_start: 0.8187 (OUTLIER) cc_final: 0.7050 (tm-30) REVERT: G 544 ASP cc_start: 0.8697 (t0) cc_final: 0.8489 (t0) REVERT: G 555 ASP cc_start: 0.8201 (t70) cc_final: 0.7910 (t0) REVERT: H 178 GLN cc_start: 0.8512 (mm-40) cc_final: 0.8165 (mm-40) REVERT: H 219 GLU cc_start: 0.8063 (mp0) cc_final: 0.7515 (mp0) REVERT: H 305 GLU cc_start: 0.8873 (tt0) cc_final: 0.8597 (tt0) REVERT: H 310 ILE cc_start: 0.9406 (OUTLIER) cc_final: 0.9170 (mm) REVERT: H 320 ARG cc_start: 0.8519 (mtt-85) cc_final: 0.8295 (mtt90) REVERT: H 361 GLU cc_start: 0.8589 (pm20) cc_final: 0.8360 (pm20) REVERT: H 376 GLN cc_start: 0.8731 (mp-120) cc_final: 0.8295 (mm-40) REVERT: H 393 LEU cc_start: 0.7316 (OUTLIER) cc_final: 0.7081 (tm) REVERT: H 402 GLU cc_start: 0.8047 (pm20) cc_final: 0.7623 (pm20) REVERT: H 416 PHE cc_start: 0.9482 (m-80) cc_final: 0.9081 (m-10) REVERT: H 427 ASP cc_start: 0.8310 (m-30) cc_final: 0.8033 (m-30) REVERT: H 517 GLU cc_start: 0.8397 (tm-30) cc_final: 0.7755 (tm-30) REVERT: H 540 TRP cc_start: 0.8761 (t60) cc_final: 0.8216 (t60) REVERT: I 178 GLN cc_start: 0.8498 (mm-40) cc_final: 0.7490 (mm-40) REVERT: I 310 ILE cc_start: 0.9497 (OUTLIER) cc_final: 0.9247 (mm) REVERT: I 410 ILE cc_start: 0.8742 (OUTLIER) cc_final: 0.8101 (pt) REVERT: I 411 ARG cc_start: 0.8297 (ptp90) cc_final: 0.8050 (ptp90) REVERT: I 452 ARG cc_start: 0.7473 (mtp180) cc_final: 0.7180 (tpt170) REVERT: I 475 ASP cc_start: 0.8871 (m-30) cc_final: 0.8602 (m-30) REVERT: I 495 SER cc_start: 0.8510 (m) cc_final: 0.8278 (p) REVERT: I 502 LYS cc_start: 0.8510 (mttp) cc_final: 0.8218 (mtmm) REVERT: I 517 GLU cc_start: 0.8506 (OUTLIER) cc_final: 0.8147 (tm-30) REVERT: I 540 TRP cc_start: 0.8988 (t60) cc_final: 0.8382 (t60) REVERT: J 178 GLN cc_start: 0.8786 (mm-40) cc_final: 0.7960 (mm-40) REVERT: J 218 GLU cc_start: 0.8138 (tt0) cc_final: 0.7884 (tt0) REVERT: J 292 MET cc_start: 0.8153 (tpp) cc_final: 0.7760 (ttm) REVERT: J 337 VAL cc_start: 0.9104 (t) cc_final: 0.8809 (p) REVERT: J 359 LEU cc_start: 0.8653 (tt) cc_final: 0.8260 (tt) REVERT: J 361 GLU cc_start: 0.8707 (pm20) cc_final: 0.7782 (pm20) REVERT: J 393 LEU cc_start: 0.7831 (OUTLIER) cc_final: 0.7539 (tm) REVERT: J 458 ILE cc_start: 0.9296 (pt) cc_final: 0.8872 (pt) REVERT: J 502 LYS cc_start: 0.8454 (mttp) cc_final: 0.8193 (mtpp) REVERT: J 512 MET cc_start: 0.9022 (mtt) cc_final: 0.8794 (mtp) REVERT: J 517 GLU cc_start: 0.8575 (OUTLIER) cc_final: 0.7882 (tm-30) REVERT: J 520 ASP cc_start: 0.8754 (OUTLIER) cc_final: 0.8455 (m-30) REVERT: J 540 TRP cc_start: 0.8861 (t60) cc_final: 0.8451 (t60) REVERT: J 549 TRP cc_start: 0.9287 (m100) cc_final: 0.8783 (m100) REVERT: K 178 GLN cc_start: 0.8631 (mm-40) cc_final: 0.8016 (mm110) REVERT: K 192 ASP cc_start: 0.8853 (m-30) cc_final: 0.8258 (m-30) REVERT: K 209 THR cc_start: 0.8253 (OUTLIER) cc_final: 0.7975 (p) REVERT: K 220 GLN cc_start: 0.8423 (tp-100) cc_final: 0.7821 (tp40) REVERT: K 261 ASN cc_start: 0.8756 (t0) cc_final: 0.8250 (p0) REVERT: K 266 ASN cc_start: 0.8773 (t0) cc_final: 0.8509 (t0) REVERT: K 285 GLU cc_start: 0.8871 (pp20) cc_final: 0.7344 (tp30) REVERT: K 321 LEU cc_start: 0.8282 (tt) cc_final: 0.8055 (tt) REVERT: K 376 GLN cc_start: 0.8588 (mp-120) cc_final: 0.7884 (mp10) REVERT: K 377 GLU cc_start: 0.8618 (pm20) cc_final: 0.8173 (pm20) REVERT: K 514 GLU cc_start: 0.8939 (pp20) cc_final: 0.8517 (pp20) REVERT: K 517 GLU cc_start: 0.8326 (OUTLIER) cc_final: 0.7258 (tm-30) REVERT: L 195 TYR cc_start: 0.8638 (m-80) cc_final: 0.8238 (m-80) REVERT: L 266 ASN cc_start: 0.8220 (t0) cc_final: 0.7886 (t0) REVERT: L 291 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7721 (tm-30) REVERT: L 319 GLU cc_start: 0.8916 (pt0) cc_final: 0.8616 (pt0) REVERT: L 373 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8602 (pt) REVERT: L 410 ILE cc_start: 0.8582 (OUTLIER) cc_final: 0.7942 (pt) REVERT: L 422 ILE cc_start: 0.9292 (mm) cc_final: 0.9037 (mm) REVERT: L 514 GLU cc_start: 0.8938 (pp20) cc_final: 0.8512 (pp20) REVERT: M 188 THR cc_start: 0.9636 (t) cc_final: 0.9281 (p) REVERT: M 218 GLU cc_start: 0.8041 (tt0) cc_final: 0.7764 (tt0) REVERT: M 252 MET cc_start: 0.8199 (ppp) cc_final: 0.7742 (ppp) REVERT: M 289 PHE cc_start: 0.8559 (t80) cc_final: 0.8349 (t80) REVERT: M 361 GLU cc_start: 0.8700 (pm20) cc_final: 0.7118 (pm20) REVERT: M 410 ILE cc_start: 0.8885 (OUTLIER) cc_final: 0.8132 (pt) REVERT: M 433 ASP cc_start: 0.7569 (p0) cc_final: 0.6928 (p0) REVERT: M 479 ASP cc_start: 0.8144 (t0) cc_final: 0.7665 (t0) REVERT: M 502 LYS cc_start: 0.8684 (mttt) cc_final: 0.8101 (mtpp) REVERT: M 517 GLU cc_start: 0.8303 (tm-30) cc_final: 0.7916 (tm-30) REVERT: M 518 ILE cc_start: 0.9308 (tt) cc_final: 0.9045 (tt) REVERT: N 187 ASN cc_start: 0.9114 (m-40) cc_final: 0.8863 (m-40) REVERT: N 266 ASN cc_start: 0.9030 (t0) cc_final: 0.8742 (t0) REVERT: N 276 ASN cc_start: 0.8701 (t0) cc_final: 0.8423 (t0) REVERT: N 361 GLU cc_start: 0.8857 (pm20) cc_final: 0.7694 (pm20) REVERT: N 373 LEU cc_start: 0.8707 (OUTLIER) cc_final: 0.8223 (pp) REVERT: N 386 ASN cc_start: 0.7464 (p0) cc_final: 0.7197 (p0) REVERT: N 402 GLU cc_start: 0.7676 (pm20) cc_final: 0.7425 (pm20) REVERT: N 452 ARG cc_start: 0.8193 (mtp-110) cc_final: 0.7935 (ttt90) REVERT: N 479 ASP cc_start: 0.8527 (t0) cc_final: 0.8102 (t0) REVERT: N 498 ARG cc_start: 0.8351 (tpp80) cc_final: 0.7986 (tpp80) REVERT: N 512 MET cc_start: 0.8938 (mtt) cc_final: 0.8702 (mtp) REVERT: N 517 GLU cc_start: 0.8454 (OUTLIER) cc_final: 0.7142 (tm-30) REVERT: N 519 VAL cc_start: 0.8982 (m) cc_final: 0.8598 (m) REVERT: N 549 TRP cc_start: 0.9090 (m100) cc_final: 0.8744 (m100) REVERT: N 556 ARG cc_start: 0.6686 (mmm160) cc_final: 0.6214 (mmp80) REVERT: O 178 GLN cc_start: 0.8767 (mm-40) cc_final: 0.7927 (mm-40) REVERT: O 266 ASN cc_start: 0.9040 (t0) cc_final: 0.8794 (t0) REVERT: O 281 LYS cc_start: 0.8929 (ptmm) cc_final: 0.8642 (ptmm) REVERT: O 361 GLU cc_start: 0.8742 (pm20) cc_final: 0.7330 (pm20) REVERT: O 373 LEU cc_start: 0.8726 (OUTLIER) cc_final: 0.8365 (pp) REVERT: O 422 ILE cc_start: 0.9273 (mm) cc_final: 0.9073 (mm) REVERT: O 426 LEU cc_start: 0.8984 (mm) cc_final: 0.8669 (mt) REVERT: O 479 ASP cc_start: 0.8380 (t0) cc_final: 0.8095 (t0) REVERT: O 554 LEU cc_start: 0.9180 (tp) cc_final: 0.8700 (tp) outliers start: 286 outliers final: 140 residues processed: 1412 average time/residue: 0.2316 time to fit residues: 555.8496 Evaluate side-chains 1193 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 178 poor density : 1015 time to evaluate : 1.620 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 209 THR Chi-restraints excluded: chain A residue 222 LEU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 410 ILE Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 305 GLU Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 411 ARG Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 517 GLU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 310 ILE Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 411 ARG Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 458 ILE Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 517 GLU Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 310 ILE Chi-restraints excluded: chain D residue 311 VAL Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 411 ARG Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 517 GLU Chi-restraints excluded: chain D residue 527 SER Chi-restraints excluded: chain E residue 225 ILE Chi-restraints excluded: chain E residue 304 VAL Chi-restraints excluded: chain E residue 318 LEU Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 373 LEU Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 442 THR Chi-restraints excluded: chain E residue 453 THR Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 517 GLU Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain F residue 268 LYS Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 507 VAL Chi-restraints excluded: chain F residue 510 VAL Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 305 GLU Chi-restraints excluded: chain G residue 359 LEU Chi-restraints excluded: chain G residue 367 VAL Chi-restraints excluded: chain G residue 373 LEU Chi-restraints excluded: chain G residue 388 THR Chi-restraints excluded: chain G residue 393 LEU Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 442 THR Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 517 GLU Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 393 LEU Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 513 ILE Chi-restraints excluded: chain H residue 554 LEU Chi-restraints excluded: chain I residue 305 GLU Chi-restraints excluded: chain I residue 310 ILE Chi-restraints excluded: chain I residue 410 ILE Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 478 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 492 LEU Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 377 GLU Chi-restraints excluded: chain J residue 393 LEU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain J residue 520 ASP Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 291 GLU Chi-restraints excluded: chain K residue 304 VAL Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 517 GLU Chi-restraints excluded: chain L residue 291 GLU Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 304 VAL Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 291 GLU Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 305 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 507 VAL Chi-restraints excluded: chain M residue 554 LEU Chi-restraints excluded: chain N residue 304 VAL Chi-restraints excluded: chain N residue 305 GLU Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 373 LEU Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 444 VAL Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 373 LEU Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 393 LEU Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 478 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 507 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 220 optimal weight: 0.9990 chunk 254 optimal weight: 0.8980 chunk 444 optimal weight: 6.9990 chunk 190 optimal weight: 7.9990 chunk 234 optimal weight: 3.9990 chunk 42 optimal weight: 0.8980 chunk 404 optimal weight: 4.9990 chunk 420 optimal weight: 2.9990 chunk 141 optimal weight: 3.9990 chunk 443 optimal weight: 0.3980 chunk 352 optimal weight: 2.9990 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 421 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 463 HIS ** B 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 432 ASN ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 376 GLN E 378 ASN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 482 GLN ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 357 ASN ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 378 ASN ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 216 GLN ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 378 ASN H 482 GLN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 340 ASN I 357 ASN ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 536 GLN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS ** M 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 477 ASN ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 378 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3381 r_free = 0.3381 target = 0.125894 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2906 r_free = 0.2906 target = 0.090920 restraints weight = 57607.805| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.2959 r_free = 0.2959 target = 0.094501 restraints weight = 32955.638| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.2994 r_free = 0.2994 target = 0.096938 restraints weight = 23111.725| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3016 r_free = 0.3016 target = 0.098504 restraints weight = 18454.534| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3030 r_free = 0.3030 target = 0.099484 restraints weight = 16029.535| |-----------------------------------------------------------------------------| r_work (final): 0.3029 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8211 moved from start: 0.4356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 41550 Z= 0.210 Angle : 0.792 12.023 56385 Z= 0.401 Chirality : 0.049 0.187 6750 Planarity : 0.006 0.073 7260 Dihedral : 7.444 59.780 5817 Min Nonbonded Distance : 2.450 Molprobity Statistics. All-atom Clashscore : 8.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.12 % Favored : 94.88 % Rotamer: Outliers : 8.13 % Allowed : 23.01 % Favored : 68.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -3.49 (0.10), residues: 5310 helix: -3.41 (0.15), residues: 615 sheet: -1.79 (0.09), residues: 2550 loop : -2.42 (0.12), residues: 2145 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG D 411 TYR 0.023 0.002 TYR F 472 PHE 0.026 0.002 PHE L 289 TRP 0.021 0.002 TRP O 309 HIS 0.003 0.001 HIS A 463 Details of bonding type rmsd covalent geometry : bond 0.00501 (41550) covalent geometry : angle 0.79212 (56385) hydrogen bonds : bond 0.05071 ( 1825) hydrogen bonds : angle 5.11194 ( 7401) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1493 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 367 poor density : 1126 time to evaluate : 1.542 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: A 178 GLN cc_start: 0.8432 (mm-40) cc_final: 0.7797 (mm-40) REVERT: A 192 ASP cc_start: 0.8697 (m-30) cc_final: 0.8401 (m-30) REVERT: A 218 GLU cc_start: 0.8116 (tt0) cc_final: 0.7909 (tt0) REVERT: A 252 MET cc_start: 0.8091 (ppp) cc_final: 0.7743 (ppp) REVERT: A 261 ASN cc_start: 0.9487 (t0) cc_final: 0.8875 (p0) REVERT: A 289 PHE cc_start: 0.8016 (t80) cc_final: 0.7307 (t80) REVERT: A 292 MET cc_start: 0.8319 (mtt) cc_final: 0.7909 (mtt) REVERT: A 325 TRP cc_start: 0.9283 (m100) cc_final: 0.8859 (m100) REVERT: A 335 LEU cc_start: 0.7785 (tt) cc_final: 0.7290 (tp) REVERT: A 361 GLU cc_start: 0.8298 (pm20) cc_final: 0.7356 (pm20) REVERT: A 410 ILE cc_start: 0.8675 (OUTLIER) cc_final: 0.8392 (tt) REVERT: A 479 ASP cc_start: 0.8158 (t0) cc_final: 0.7801 (t0) REVERT: A 525 ASP cc_start: 0.7365 (OUTLIER) cc_final: 0.6959 (t0) REVERT: A 549 TRP cc_start: 0.9113 (m100) cc_final: 0.8825 (m100) REVERT: B 178 GLN cc_start: 0.8843 (mm-40) cc_final: 0.8565 (mm-40) REVERT: B 281 LYS cc_start: 0.8998 (ptmm) cc_final: 0.8377 (ptmm) REVERT: B 305 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7761 (pp20) REVERT: B 318 LEU cc_start: 0.8886 (tt) cc_final: 0.8451 (tt) REVERT: B 319 GLU cc_start: 0.8650 (pt0) cc_final: 0.8372 (pt0) REVERT: B 361 GLU cc_start: 0.8668 (pm20) cc_final: 0.7333 (pm20) REVERT: B 411 ARG cc_start: 0.8080 (OUTLIER) cc_final: 0.7702 (ttm170) REVERT: B 432 ASN cc_start: 0.8831 (p0) cc_final: 0.8588 (p0) REVERT: B 502 LYS cc_start: 0.9269 (mtpp) cc_final: 0.8887 (mttt) REVERT: B 514 GLU cc_start: 0.8861 (pp20) cc_final: 0.8547 (pp20) REVERT: B 548 LYS cc_start: 0.8841 (tttt) cc_final: 0.8604 (ttmt) REVERT: B 549 TRP cc_start: 0.9031 (m100) cc_final: 0.8650 (m100) REVERT: B 555 ASP cc_start: 0.7960 (m-30) cc_final: 0.7467 (t0) REVERT: C 305 GLU cc_start: 0.8822 (tt0) cc_final: 0.8582 (tt0) REVERT: C 347 LEU cc_start: 0.4105 (OUTLIER) cc_final: 0.3436 (mt) REVERT: C 477 ASN cc_start: 0.9154 (t0) cc_final: 0.8729 (t0) REVERT: C 479 ASP cc_start: 0.8166 (t0) cc_final: 0.7634 (t0) REVERT: C 514 GLU cc_start: 0.8814 (pp20) cc_final: 0.8365 (pp20) REVERT: D 178 GLN cc_start: 0.8852 (mm-40) cc_final: 0.7891 (mm-40) REVERT: D 188 THR cc_start: 0.9756 (t) cc_final: 0.9442 (m) REVERT: D 213 ARG cc_start: 0.8919 (OUTLIER) cc_final: 0.8346 (ptp90) REVERT: D 276 ASN cc_start: 0.8928 (t0) cc_final: 0.8646 (t0) REVERT: D 285 GLU cc_start: 0.8559 (pp20) cc_final: 0.8359 (pp20) REVERT: D 289 PHE cc_start: 0.7762 (t80) cc_final: 0.6850 (t80) REVERT: D 292 MET cc_start: 0.8763 (OUTLIER) cc_final: 0.8422 (tpp) REVERT: D 352 PHE cc_start: 0.7704 (p90) cc_final: 0.7336 (p90) REVERT: D 376 GLN cc_start: 0.8941 (mm-40) cc_final: 0.8589 (mm-40) REVERT: D 390 TYR cc_start: 0.8988 (m-80) cc_final: 0.8762 (m-80) REVERT: D 410 ILE cc_start: 0.8846 (OUTLIER) cc_final: 0.8161 (pt) REVERT: D 411 ARG cc_start: 0.8095 (OUTLIER) cc_final: 0.7641 (ptp90) REVERT: D 477 ASN cc_start: 0.8748 (OUTLIER) cc_final: 0.8195 (t0) REVERT: D 517 GLU cc_start: 0.8665 (OUTLIER) cc_final: 0.7985 (tm-30) REVERT: E 178 GLN cc_start: 0.8900 (mm-40) cc_final: 0.8445 (mm-40) REVERT: E 260 GLN cc_start: 0.8317 (OUTLIER) cc_final: 0.8008 (mt0) REVERT: E 268 LYS cc_start: 0.8662 (tppt) cc_final: 0.8448 (tppp) REVERT: E 291 GLU cc_start: 0.8919 (tm-30) cc_final: 0.8676 (tm-30) REVERT: E 292 MET cc_start: 0.8501 (OUTLIER) cc_final: 0.8182 (tpp) REVERT: E 361 GLU cc_start: 0.8760 (pm20) cc_final: 0.8117 (pm20) REVERT: E 402 GLU cc_start: 0.7822 (pm20) cc_final: 0.7246 (pm20) REVERT: E 410 ILE cc_start: 0.8571 (OUTLIER) cc_final: 0.8023 (pt) REVERT: E 421 GLN cc_start: 0.8603 (mt0) cc_final: 0.8257 (mt0) REVERT: E 467 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8638 (tt) REVERT: E 517 GLU cc_start: 0.8527 (OUTLIER) cc_final: 0.7690 (tm-30) REVERT: E 529 SER cc_start: 0.9356 (p) cc_final: 0.9101 (p) REVERT: E 554 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8691 (tp) REVERT: F 178 GLN cc_start: 0.9008 (mm-40) cc_final: 0.8299 (mm-40) REVERT: F 219 GLU cc_start: 0.7635 (mp0) cc_final: 0.7361 (mp0) REVERT: F 224 ASN cc_start: 0.7496 (t0) cc_final: 0.7027 (p0) REVERT: F 289 PHE cc_start: 0.8207 (OUTLIER) cc_final: 0.7848 (t80) REVERT: F 361 GLU cc_start: 0.8825 (pm20) cc_final: 0.7717 (pm20) REVERT: F 377 GLU cc_start: 0.7576 (pm20) cc_final: 0.7325 (pm20) REVERT: F 386 ASN cc_start: 0.8134 (p0) cc_final: 0.7842 (p0) REVERT: F 402 GLU cc_start: 0.6964 (pm20) cc_final: 0.6631 (pm20) REVERT: F 403 HIS cc_start: 0.9437 (p-80) cc_final: 0.9206 (p-80) REVERT: F 496 LEU cc_start: 0.9322 (tt) cc_final: 0.9120 (tp) REVERT: F 512 MET cc_start: 0.8905 (mtt) cc_final: 0.8462 (mtt) REVERT: F 517 GLU cc_start: 0.8302 (tm-30) cc_final: 0.7860 (tm-30) REVERT: F 548 LYS cc_start: 0.9002 (tttp) cc_final: 0.8694 (ttpt) REVERT: G 178 GLN cc_start: 0.8490 (mm-40) cc_final: 0.7539 (mm-40) REVERT: G 193 ARG cc_start: 0.8434 (mtm-85) cc_final: 0.7740 (mtp85) REVERT: G 212 GLU cc_start: 0.9298 (tp30) cc_final: 0.9097 (tp30) REVERT: G 276 ASN cc_start: 0.8695 (t0) cc_final: 0.8428 (t0) REVERT: G 304 VAL cc_start: 0.9741 (OUTLIER) cc_final: 0.9443 (m) REVERT: G 310 ILE cc_start: 0.9447 (OUTLIER) cc_final: 0.9044 (mt) REVERT: G 329 ILE cc_start: 0.7934 (OUTLIER) cc_final: 0.7639 (pt) REVERT: G 361 GLU cc_start: 0.8150 (pm20) cc_final: 0.7547 (pm20) REVERT: G 372 VAL cc_start: 0.9376 (m) cc_final: 0.8985 (p) REVERT: G 377 GLU cc_start: 0.8947 (pp20) cc_final: 0.8562 (tm-30) REVERT: G 393 LEU cc_start: 0.7383 (OUTLIER) cc_final: 0.7088 (tm) REVERT: G 410 ILE cc_start: 0.8570 (OUTLIER) cc_final: 0.7964 (pt) REVERT: G 411 ARG cc_start: 0.8250 (OUTLIER) cc_final: 0.8031 (ptp90) REVERT: G 452 ARG cc_start: 0.8631 (mtp85) cc_final: 0.8201 (ttt180) REVERT: G 496 LEU cc_start: 0.9272 (tt) cc_final: 0.9070 (tt) REVERT: G 554 LEU cc_start: 0.9424 (OUTLIER) cc_final: 0.9047 (tp) REVERT: H 178 GLN cc_start: 0.8686 (mm-40) cc_final: 0.8040 (mm-40) REVERT: H 213 ARG cc_start: 0.8540 (ptp-170) cc_final: 0.7874 (ptm160) REVERT: H 219 GLU cc_start: 0.8164 (mp0) cc_final: 0.7820 (mp0) REVERT: H 305 GLU cc_start: 0.8871 (tt0) cc_final: 0.8570 (tt0) REVERT: H 310 ILE cc_start: 0.9433 (OUTLIER) cc_final: 0.9210 (mm) REVERT: H 376 GLN cc_start: 0.8955 (mp-120) cc_final: 0.8357 (mm-40) REVERT: H 402 GLU cc_start: 0.8327 (pm20) cc_final: 0.7667 (pm20) REVERT: H 416 PHE cc_start: 0.9381 (m-80) cc_final: 0.9031 (m-10) REVERT: H 517 GLU cc_start: 0.8525 (tm-30) cc_final: 0.7893 (tm-30) REVERT: H 540 TRP cc_start: 0.8864 (t60) cc_final: 0.8292 (t60) REVERT: I 178 GLN cc_start: 0.8766 (mm-40) cc_final: 0.7684 (mm-40) REVERT: I 357 ASN cc_start: 0.8486 (m-40) cc_final: 0.7950 (m-40) REVERT: I 373 LEU cc_start: 0.8619 (OUTLIER) cc_final: 0.8395 (tt) REVERT: I 410 ILE cc_start: 0.8661 (OUTLIER) cc_final: 0.7999 (pt) REVERT: I 413 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.9019 (tm) REVERT: I 423 GLU cc_start: 0.9024 (tt0) cc_final: 0.8645 (tt0) REVERT: I 430 ASP cc_start: 0.8838 (OUTLIER) cc_final: 0.8513 (t0) REVERT: I 452 ARG cc_start: 0.7465 (mtp180) cc_final: 0.7035 (tpt170) REVERT: I 479 ASP cc_start: 0.8772 (t0) cc_final: 0.8033 (t0) REVERT: I 502 LYS cc_start: 0.8977 (mttp) cc_final: 0.8716 (mtmm) REVERT: I 540 TRP cc_start: 0.9138 (t60) cc_final: 0.8575 (t60) REVERT: I 549 TRP cc_start: 0.9290 (m100) cc_final: 0.8947 (m100) REVERT: J 178 GLN cc_start: 0.8802 (mm-40) cc_final: 0.7986 (mm-40) REVERT: J 261 ASN cc_start: 0.9080 (t0) cc_final: 0.8746 (p0) REVERT: J 285 GLU cc_start: 0.8643 (tm-30) cc_final: 0.8313 (tm-30) REVERT: J 291 GLU cc_start: 0.8605 (tm-30) cc_final: 0.8360 (tm-30) REVERT: J 361 GLU cc_start: 0.8765 (pm20) cc_final: 0.7860 (pm20) REVERT: J 479 ASP cc_start: 0.8967 (t0) cc_final: 0.8401 (t0) REVERT: J 502 LYS cc_start: 0.8820 (mttp) cc_final: 0.8300 (mtpp) REVERT: K 182 VAL cc_start: 0.9423 (t) cc_final: 0.9136 (m) REVERT: K 192 ASP cc_start: 0.8731 (m-30) cc_final: 0.8216 (m-30) REVERT: K 209 THR cc_start: 0.8813 (OUTLIER) cc_final: 0.8459 (p) REVERT: K 220 GLN cc_start: 0.8666 (tp-100) cc_final: 0.8201 (tp40) REVERT: K 261 ASN cc_start: 0.8823 (t0) cc_final: 0.8120 (p0) REVERT: K 291 GLU cc_start: 0.8179 (OUTLIER) cc_final: 0.7236 (tp30) REVERT: K 361 GLU cc_start: 0.8825 (pm20) cc_final: 0.7776 (pm20) REVERT: K 377 GLU cc_start: 0.8505 (pm20) cc_final: 0.7958 (pm20) REVERT: K 423 GLU cc_start: 0.8680 (tt0) cc_final: 0.7577 (tt0) REVERT: K 514 GLU cc_start: 0.9137 (pp20) cc_final: 0.8717 (pp20) REVERT: K 517 GLU cc_start: 0.8507 (OUTLIER) cc_final: 0.8114 (tm-30) REVERT: K 533 ILE cc_start: 0.9359 (OUTLIER) cc_final: 0.9075 (tt) REVERT: L 252 MET cc_start: 0.7947 (ppp) cc_final: 0.7648 (ppp) REVERT: L 310 ILE cc_start: 0.9497 (OUTLIER) cc_final: 0.9233 (mm) REVERT: L 319 GLU cc_start: 0.8853 (pt0) cc_final: 0.8477 (pt0) REVERT: L 361 GLU cc_start: 0.8239 (pm20) cc_final: 0.6834 (pm20) REVERT: L 373 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8232 (pp) REVERT: L 410 ILE cc_start: 0.8453 (OUTLIER) cc_final: 0.7708 (pt) REVERT: L 514 GLU cc_start: 0.8934 (pp20) cc_final: 0.8417 (pp20) REVERT: L 528 GLU cc_start: 0.8040 (tp30) cc_final: 0.7684 (mm-30) REVERT: L 548 LYS cc_start: 0.9280 (tttt) cc_final: 0.8951 (ttpt) REVERT: M 224 ASN cc_start: 0.7503 (t0) cc_final: 0.6850 (p0) REVERT: M 252 MET cc_start: 0.8317 (ppp) cc_final: 0.8108 (ppp) REVERT: M 281 LYS cc_start: 0.9589 (ttpt) cc_final: 0.9277 (tmmt) REVERT: M 310 ILE cc_start: 0.9510 (OUTLIER) cc_final: 0.9293 (mm) REVERT: M 361 GLU cc_start: 0.8415 (pm20) cc_final: 0.6822 (pm20) REVERT: M 479 ASP cc_start: 0.8576 (t0) cc_final: 0.7952 (t0) REVERT: M 517 GLU cc_start: 0.8391 (tm-30) cc_final: 0.7863 (tm-30) REVERT: N 178 GLN cc_start: 0.8661 (mm-40) cc_final: 0.7222 (mm-40) REVERT: N 266 ASN cc_start: 0.9048 (t0) cc_final: 0.8812 (t0) REVERT: N 276 ASN cc_start: 0.8885 (t0) cc_final: 0.8589 (t0) REVERT: N 361 GLU cc_start: 0.8671 (pm20) cc_final: 0.7755 (pm20) REVERT: N 373 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.8474 (pp) REVERT: N 392 LYS cc_start: 0.8755 (mptt) cc_final: 0.8428 (mmtp) REVERT: N 413 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8548 (tm) REVERT: N 452 ARG cc_start: 0.7964 (mtp-110) cc_final: 0.7590 (ttt90) REVERT: N 467 LEU cc_start: 0.8933 (tp) cc_final: 0.8645 (tt) REVERT: N 479 ASP cc_start: 0.8582 (t0) cc_final: 0.8138 (t0) REVERT: N 514 GLU cc_start: 0.9048 (OUTLIER) cc_final: 0.8829 (pt0) REVERT: N 517 GLU cc_start: 0.8581 (OUTLIER) cc_final: 0.7703 (tm-30) REVERT: N 525 ASP cc_start: 0.8210 (OUTLIER) cc_final: 0.7855 (m-30) REVERT: N 554 LEU cc_start: 0.8973 (tp) cc_final: 0.8570 (tp) REVERT: O 178 GLN cc_start: 0.8727 (mm-40) cc_final: 0.8302 (mm-40) REVERT: O 224 ASN cc_start: 0.7674 (t0) cc_final: 0.7325 (p0) REVERT: O 266 ASN cc_start: 0.9054 (t0) cc_final: 0.8828 (t0) REVERT: O 267 ILE cc_start: 0.8676 (mm) cc_final: 0.8467 (mm) REVERT: O 291 GLU cc_start: 0.8741 (tm-30) cc_final: 0.8376 (tm-30) REVERT: O 326 SER cc_start: 0.8688 (OUTLIER) cc_final: 0.8069 (p) REVERT: O 361 GLU cc_start: 0.8484 (pm20) cc_final: 0.7126 (pm20) REVERT: O 373 LEU cc_start: 0.8512 (OUTLIER) cc_final: 0.8281 (pp) REVERT: O 426 LEU cc_start: 0.9038 (mm) cc_final: 0.8765 (mt) REVERT: O 433 ASP cc_start: 0.6570 (p0) cc_final: 0.6333 (p0) REVERT: O 479 ASP cc_start: 0.8336 (t0) cc_final: 0.8098 (t0) REVERT: O 514 GLU cc_start: 0.9030 (pp20) cc_final: 0.8617 (pp20) outliers start: 367 outliers final: 219 residues processed: 1376 average time/residue: 0.2278 time to fit residues: 535.8504 Evaluate side-chains 1263 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 264 poor density : 999 time to evaluate : 1.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 328 SER Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 410 ILE Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 525 ASP Chi-restraints excluded: chain A residue 554 LEU Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 294 VAL Chi-restraints excluded: chain B residue 305 GLU Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 402 GLU Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 411 ARG Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 458 ILE Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 507 VAL Chi-restraints excluded: chain B residue 517 GLU Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 294 VAL Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 347 LEU Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 458 ILE Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 292 MET Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 411 ARG Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 444 VAL Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 477 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 SER Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 517 GLU Chi-restraints excluded: chain D residue 533 ILE Chi-restraints excluded: chain D residue 554 LEU Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 225 ILE Chi-restraints excluded: chain E residue 260 GLN Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 304 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 413 LEU Chi-restraints excluded: chain E residue 467 LEU Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 507 VAL Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 517 GLU Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 533 ILE Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 289 PHE Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 357 ASN Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 507 VAL Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 305 GLU Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 323 THR Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 367 VAL Chi-restraints excluded: chain G residue 388 THR Chi-restraints excluded: chain G residue 393 LEU Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 411 ARG Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 478 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 330 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 305 GLU Chi-restraints excluded: chain I residue 373 LEU Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 410 ILE Chi-restraints excluded: chain I residue 413 LEU Chi-restraints excluded: chain I residue 430 ASP Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 492 LEU Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 270 VAL Chi-restraints excluded: chain J residue 294 VAL Chi-restraints excluded: chain J residue 304 VAL Chi-restraints excluded: chain J residue 305 GLU Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 461 VAL Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 291 GLU Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 428 ILE Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 517 GLU Chi-restraints excluded: chain K residue 533 ILE Chi-restraints excluded: chain L residue 211 ILE Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 310 ILE Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 360 GLU Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 291 GLU Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 310 ILE Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 447 LEU Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 507 VAL Chi-restraints excluded: chain M residue 554 LEU Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 326 SER Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain N residue 373 LEU Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 444 VAL Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 514 GLU Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 326 SER Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 373 LEU Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 393 LEU Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 533 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 381 optimal weight: 0.9980 chunk 1 optimal weight: 0.3980 chunk 224 optimal weight: 6.9990 chunk 80 optimal weight: 0.9990 chunk 476 optimal weight: 0.8980 chunk 372 optimal weight: 0.8980 chunk 328 optimal weight: 2.9990 chunk 359 optimal weight: 1.9990 chunk 505 optimal weight: 6.9990 chunk 448 optimal weight: 4.9990 chunk 360 optimal weight: 0.5980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 421 GLN A 463 HIS A 482 GLN ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 463 HIS ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 376 GLN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 482 GLN ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 463 HIS H 261 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 463 HIS ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** K 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 376 GLN K 536 GLN K 547 GLN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 421 GLN L 463 HIS L 506 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 463 HIS ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.128044 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2937 r_free = 0.2937 target = 0.092864 restraints weight = 56888.670| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.2991 r_free = 0.2991 target = 0.096573 restraints weight = 32123.697| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3026 r_free = 0.3026 target = 0.099086 restraints weight = 22293.240| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3047 r_free = 0.3047 target = 0.100550 restraints weight = 17689.159| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3064 r_free = 0.3064 target = 0.101746 restraints weight = 15365.932| |-----------------------------------------------------------------------------| r_work (final): 0.3074 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8159 moved from start: 0.4763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 41550 Z= 0.149 Angle : 0.723 9.996 56385 Z= 0.360 Chirality : 0.047 0.200 6750 Planarity : 0.005 0.067 7260 Dihedral : 6.602 59.266 5785 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 8.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 9.30 % Allowed : 23.72 % Favored : 66.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -3.01 (0.10), residues: 5310 helix: -2.61 (0.18), residues: 615 sheet: -1.48 (0.10), residues: 2490 loop : -2.26 (0.12), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 411 TYR 0.022 0.002 TYR H 272 PHE 0.026 0.002 PHE E 352 TRP 0.016 0.001 TRP O 309 HIS 0.005 0.001 HIS N 463 Details of bonding type rmsd covalent geometry : bond 0.00356 (41550) covalent geometry : angle 0.72257 (56385) hydrogen bonds : bond 0.04283 ( 1825) hydrogen bonds : angle 4.76945 ( 7401) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1499 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 420 poor density : 1079 time to evaluate : 1.685 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: A 178 GLN cc_start: 0.8782 (mm-40) cc_final: 0.8497 (mm-40) REVERT: A 192 ASP cc_start: 0.8675 (m-30) cc_final: 0.8427 (m-30) REVERT: A 252 MET cc_start: 0.8015 (ppp) cc_final: 0.7710 (ppp) REVERT: A 261 ASN cc_start: 0.9374 (t0) cc_final: 0.8932 (p0) REVERT: A 289 PHE cc_start: 0.8007 (t80) cc_final: 0.7262 (t80) REVERT: A 292 MET cc_start: 0.8223 (mtt) cc_final: 0.7917 (mtt) REVERT: A 310 ILE cc_start: 0.9570 (OUTLIER) cc_final: 0.9085 (mt) REVERT: A 328 SER cc_start: 0.8334 (OUTLIER) cc_final: 0.7962 (p) REVERT: A 361 GLU cc_start: 0.8297 (pm20) cc_final: 0.7115 (pm20) REVERT: A 410 ILE cc_start: 0.8630 (OUTLIER) cc_final: 0.8406 (tt) REVERT: A 421 GLN cc_start: 0.8425 (OUTLIER) cc_final: 0.8221 (pt0) REVERT: A 475 ASP cc_start: 0.8593 (m-30) cc_final: 0.8389 (m-30) REVERT: A 479 ASP cc_start: 0.8144 (t0) cc_final: 0.7785 (t0) REVERT: A 549 TRP cc_start: 0.9024 (m100) cc_final: 0.8756 (m100) REVERT: B 178 GLN cc_start: 0.8884 (mm-40) cc_final: 0.8055 (mm-40) REVERT: B 318 LEU cc_start: 0.8929 (tt) cc_final: 0.8427 (tt) REVERT: B 319 GLU cc_start: 0.8581 (pt0) cc_final: 0.8337 (pt0) REVERT: B 361 GLU cc_start: 0.8755 (pm20) cc_final: 0.7270 (pm20) REVERT: B 377 GLU cc_start: 0.8859 (tm-30) cc_final: 0.8588 (tm-30) REVERT: B 411 ARG cc_start: 0.8057 (OUTLIER) cc_final: 0.7672 (ttm170) REVERT: B 432 ASN cc_start: 0.8743 (p0) cc_final: 0.8505 (p0) REVERT: B 477 ASN cc_start: 0.9211 (t0) cc_final: 0.8751 (t0) REVERT: B 502 LYS cc_start: 0.9224 (mtpp) cc_final: 0.8819 (mttt) REVERT: B 548 LYS cc_start: 0.8802 (tttt) cc_final: 0.8056 (ttpp) REVERT: B 555 ASP cc_start: 0.8051 (m-30) cc_final: 0.7484 (t0) REVERT: C 178 GLN cc_start: 0.8602 (mm-40) cc_final: 0.7260 (mm-40) REVERT: C 305 GLU cc_start: 0.8832 (tt0) cc_final: 0.8550 (tt0) REVERT: C 477 ASN cc_start: 0.9171 (t0) cc_final: 0.8796 (t0) REVERT: C 514 GLU cc_start: 0.8688 (pp20) cc_final: 0.8403 (pp20) REVERT: C 547 GLN cc_start: 0.9207 (OUTLIER) cc_final: 0.8416 (mm-40) REVERT: D 188 THR cc_start: 0.9727 (t) cc_final: 0.9455 (m) REVERT: D 276 ASN cc_start: 0.8909 (t0) cc_final: 0.8651 (t0) REVERT: D 289 PHE cc_start: 0.7593 (OUTLIER) cc_final: 0.6753 (t80) REVERT: D 292 MET cc_start: 0.8644 (OUTLIER) cc_final: 0.8309 (tpp) REVERT: D 376 GLN cc_start: 0.8963 (mm-40) cc_final: 0.8659 (mm-40) REVERT: D 410 ILE cc_start: 0.8826 (OUTLIER) cc_final: 0.8208 (pt) REVERT: D 411 ARG cc_start: 0.8060 (OUTLIER) cc_final: 0.7510 (ttm170) REVERT: D 453 THR cc_start: 0.9115 (m) cc_final: 0.8893 (p) REVERT: D 477 ASN cc_start: 0.8553 (OUTLIER) cc_final: 0.8247 (t0) REVERT: E 178 GLN cc_start: 0.8975 (mm-40) cc_final: 0.8461 (mm-40) REVERT: E 272 TYR cc_start: 0.8745 (t80) cc_final: 0.8372 (t80) REVERT: E 291 GLU cc_start: 0.8863 (tm-30) cc_final: 0.8573 (tm-30) REVERT: E 292 MET cc_start: 0.8431 (OUTLIER) cc_final: 0.8103 (tpp) REVERT: E 361 GLU cc_start: 0.8825 (pm20) cc_final: 0.8029 (pm20) REVERT: E 386 ASN cc_start: 0.7749 (p0) cc_final: 0.7141 (p0) REVERT: E 402 GLU cc_start: 0.7845 (pm20) cc_final: 0.7241 (pm20) REVERT: E 410 ILE cc_start: 0.8261 (OUTLIER) cc_final: 0.7761 (pt) REVERT: E 467 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8768 (tt) REVERT: E 529 SER cc_start: 0.9319 (p) cc_final: 0.9067 (p) REVERT: E 540 TRP cc_start: 0.9143 (t60) cc_final: 0.8504 (t60) REVERT: F 178 GLN cc_start: 0.8939 (mm-40) cc_final: 0.8236 (mm-40) REVERT: F 211 ILE cc_start: 0.9058 (pt) cc_final: 0.8629 (mt) REVERT: F 224 ASN cc_start: 0.7437 (t0) cc_final: 0.6999 (p0) REVERT: F 289 PHE cc_start: 0.8016 (OUTLIER) cc_final: 0.7398 (t80) REVERT: F 361 GLU cc_start: 0.8799 (pm20) cc_final: 0.7675 (pm20) REVERT: F 377 GLU cc_start: 0.7607 (pm20) cc_final: 0.7322 (pm20) REVERT: F 386 ASN cc_start: 0.7795 (p0) cc_final: 0.7546 (p0) REVERT: F 502 LYS cc_start: 0.8782 (mttp) cc_final: 0.8334 (mtpp) REVERT: F 512 MET cc_start: 0.8889 (mtt) cc_final: 0.8465 (mtt) REVERT: F 514 GLU cc_start: 0.9042 (pp20) cc_final: 0.8302 (pp20) REVERT: F 517 GLU cc_start: 0.8378 (tm-30) cc_final: 0.7645 (tm-30) REVERT: F 522 LEU cc_start: 0.9440 (OUTLIER) cc_final: 0.8979 (mp) REVERT: F 548 LYS cc_start: 0.9087 (tttp) cc_final: 0.8773 (ttpt) REVERT: F 549 TRP cc_start: 0.9089 (m100) cc_final: 0.8591 (m100) REVERT: G 178 GLN cc_start: 0.8529 (mm-40) cc_final: 0.7963 (mm-40) REVERT: G 193 ARG cc_start: 0.8479 (mtm-85) cc_final: 0.7762 (mtp85) REVERT: G 202 MET cc_start: 0.6918 (mtp) cc_final: 0.6687 (mtm) REVERT: G 276 ASN cc_start: 0.8714 (t0) cc_final: 0.8494 (t0) REVERT: G 289 PHE cc_start: 0.8023 (OUTLIER) cc_final: 0.7595 (t80) REVERT: G 304 VAL cc_start: 0.9719 (OUTLIER) cc_final: 0.9421 (m) REVERT: G 310 ILE cc_start: 0.9373 (OUTLIER) cc_final: 0.8989 (mt) REVERT: G 329 ILE cc_start: 0.7810 (OUTLIER) cc_final: 0.7563 (pt) REVERT: G 361 GLU cc_start: 0.7970 (pm20) cc_final: 0.7756 (pt0) REVERT: G 372 VAL cc_start: 0.9425 (m) cc_final: 0.8997 (p) REVERT: G 393 LEU cc_start: 0.7425 (OUTLIER) cc_final: 0.7118 (tm) REVERT: G 410 ILE cc_start: 0.8335 (OUTLIER) cc_final: 0.7934 (pt) REVERT: G 411 ARG cc_start: 0.8248 (OUTLIER) cc_final: 0.8041 (ptp90) REVERT: G 424 MET cc_start: 0.8976 (ptp) cc_final: 0.8691 (ptp) REVERT: G 452 ARG cc_start: 0.8592 (mtp85) cc_final: 0.8139 (ttm-80) REVERT: G 540 TRP cc_start: 0.9053 (t60) cc_final: 0.8314 (t60) REVERT: G 554 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.8927 (tp) REVERT: H 178 GLN cc_start: 0.8560 (mm-40) cc_final: 0.8228 (mm-40) REVERT: H 213 ARG cc_start: 0.8425 (ptp-170) cc_final: 0.7688 (ptm160) REVERT: H 305 GLU cc_start: 0.8906 (tt0) cc_final: 0.8679 (tt0) REVERT: H 310 ILE cc_start: 0.9348 (OUTLIER) cc_final: 0.8951 (mt) REVERT: H 402 GLU cc_start: 0.8273 (pm20) cc_final: 0.7622 (pm20) REVERT: H 416 PHE cc_start: 0.9329 (m-80) cc_final: 0.9043 (m-10) REVERT: H 517 GLU cc_start: 0.8387 (tm-30) cc_final: 0.7593 (tm-30) REVERT: H 540 TRP cc_start: 0.8871 (t60) cc_final: 0.8414 (t60) REVERT: I 178 GLN cc_start: 0.8832 (mm-40) cc_final: 0.7706 (mm-40) REVERT: I 377 GLU cc_start: 0.8614 (pm20) cc_final: 0.8328 (pm20) REVERT: I 410 ILE cc_start: 0.8626 (OUTLIER) cc_final: 0.8010 (pt) REVERT: I 411 ARG cc_start: 0.8155 (OUTLIER) cc_final: 0.7909 (ptp90) REVERT: I 421 GLN cc_start: 0.8715 (OUTLIER) cc_final: 0.8323 (mp10) REVERT: I 423 GLU cc_start: 0.8934 (tt0) cc_final: 0.8550 (tt0) REVERT: I 479 ASP cc_start: 0.8575 (t0) cc_final: 0.7806 (t0) REVERT: I 502 LYS cc_start: 0.8854 (mttp) cc_final: 0.8601 (mtmm) REVERT: I 517 GLU cc_start: 0.8571 (OUTLIER) cc_final: 0.7882 (tm-30) REVERT: I 540 TRP cc_start: 0.9089 (t60) cc_final: 0.8461 (t60) REVERT: I 549 TRP cc_start: 0.9406 (m100) cc_final: 0.8976 (m100) REVERT: J 178 GLN cc_start: 0.8726 (mm-40) cc_final: 0.7987 (mm-40) REVERT: J 207 ILE cc_start: 0.9133 (OUTLIER) cc_final: 0.8896 (mm) REVERT: J 261 ASN cc_start: 0.9024 (t0) cc_final: 0.8736 (p0) REVERT: J 285 GLU cc_start: 0.8500 (tm-30) cc_final: 0.8145 (tm-30) REVERT: J 291 GLU cc_start: 0.8610 (tm-30) cc_final: 0.8287 (tm-30) REVERT: J 361 GLU cc_start: 0.8694 (pm20) cc_final: 0.7671 (pm20) REVERT: J 411 ARG cc_start: 0.8305 (ptp-170) cc_final: 0.7673 (ptp90) REVERT: J 463 HIS cc_start: 0.9019 (OUTLIER) cc_final: 0.8061 (t-90) REVERT: J 479 ASP cc_start: 0.8969 (t0) cc_final: 0.8448 (t0) REVERT: J 502 LYS cc_start: 0.8752 (mttp) cc_final: 0.8252 (mtpp) REVERT: J 540 TRP cc_start: 0.9055 (t60) cc_final: 0.8258 (t60) REVERT: K 182 VAL cc_start: 0.9357 (t) cc_final: 0.9124 (m) REVERT: K 192 ASP cc_start: 0.8740 (m-30) cc_final: 0.8294 (m-30) REVERT: K 209 THR cc_start: 0.8638 (OUTLIER) cc_final: 0.8322 (p) REVERT: K 218 GLU cc_start: 0.8322 (tt0) cc_final: 0.8028 (tt0) REVERT: K 220 GLN cc_start: 0.8692 (tp-100) cc_final: 0.8394 (tp40) REVERT: K 361 GLU cc_start: 0.8889 (pm20) cc_final: 0.7780 (pm20) REVERT: K 377 GLU cc_start: 0.8525 (OUTLIER) cc_final: 0.7967 (pm20) REVERT: K 386 ASN cc_start: 0.8225 (p0) cc_final: 0.7887 (p0) REVERT: K 423 GLU cc_start: 0.8689 (tt0) cc_final: 0.7681 (tt0) REVERT: K 514 GLU cc_start: 0.9037 (pp20) cc_final: 0.8688 (pp20) REVERT: K 533 ILE cc_start: 0.9327 (OUTLIER) cc_final: 0.9087 (tt) REVERT: L 178 GLN cc_start: 0.8675 (mm-40) cc_final: 0.7997 (mm-40) REVERT: L 218 GLU cc_start: 0.8467 (tt0) cc_final: 0.8092 (tt0) REVERT: L 252 MET cc_start: 0.8043 (ppp) cc_final: 0.7602 (ppp) REVERT: L 289 PHE cc_start: 0.8242 (OUTLIER) cc_final: 0.7812 (t80) REVERT: L 310 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9147 (mm) REVERT: L 319 GLU cc_start: 0.8739 (pt0) cc_final: 0.8476 (pt0) REVERT: L 321 LEU cc_start: 0.8480 (tt) cc_final: 0.8125 (tp) REVERT: L 361 GLU cc_start: 0.8318 (pm20) cc_final: 0.6920 (pm20) REVERT: L 373 LEU cc_start: 0.8605 (OUTLIER) cc_final: 0.8108 (pp) REVERT: L 410 ILE cc_start: 0.8338 (OUTLIER) cc_final: 0.7625 (pt) REVERT: L 421 GLN cc_start: 0.8701 (OUTLIER) cc_final: 0.8313 (mt0) REVERT: L 422 ILE cc_start: 0.9049 (mm) cc_final: 0.8797 (mm) REVERT: L 514 GLU cc_start: 0.8899 (pp20) cc_final: 0.8456 (pp20) REVERT: L 528 GLU cc_start: 0.8097 (tp30) cc_final: 0.7718 (mm-30) REVERT: L 548 LYS cc_start: 0.9249 (tttt) cc_final: 0.8906 (ttpt) REVERT: M 178 GLN cc_start: 0.8759 (mm-40) cc_final: 0.7654 (mm110) REVERT: M 252 MET cc_start: 0.8418 (ppp) cc_final: 0.8138 (ppp) REVERT: M 260 GLN cc_start: 0.8012 (OUTLIER) cc_final: 0.7783 (mt0) REVERT: M 281 LYS cc_start: 0.9499 (ttpt) cc_final: 0.9059 (ttpp) REVERT: M 292 MET cc_start: 0.8508 (tpp) cc_final: 0.8296 (ttm) REVERT: M 310 ILE cc_start: 0.9411 (OUTLIER) cc_final: 0.9158 (mt) REVERT: M 361 GLU cc_start: 0.8371 (pm20) cc_final: 0.6706 (pm20) REVERT: M 376 GLN cc_start: 0.8816 (OUTLIER) cc_final: 0.8174 (mp10) REVERT: M 386 ASN cc_start: 0.8874 (p0) cc_final: 0.8475 (p0) REVERT: M 410 ILE cc_start: 0.8630 (OUTLIER) cc_final: 0.7917 (pt) REVERT: M 479 ASP cc_start: 0.8518 (t0) cc_final: 0.7778 (t0) REVERT: M 498 ARG cc_start: 0.8595 (tpp80) cc_final: 0.8015 (mpp80) REVERT: M 517 GLU cc_start: 0.8296 (tm-30) cc_final: 0.7765 (tm-30) REVERT: N 177 ARG cc_start: 0.8876 (mmm-85) cc_final: 0.8616 (mtp85) REVERT: N 178 GLN cc_start: 0.8664 (mm-40) cc_final: 0.7312 (mm-40) REVERT: N 207 ILE cc_start: 0.8965 (OUTLIER) cc_final: 0.8683 (mm) REVERT: N 266 ASN cc_start: 0.9081 (t0) cc_final: 0.8827 (t0) REVERT: N 276 ASN cc_start: 0.8860 (t0) cc_final: 0.8540 (t0) REVERT: N 320 ARG cc_start: 0.7705 (mtt-85) cc_final: 0.7433 (ttm110) REVERT: N 361 GLU cc_start: 0.8603 (pm20) cc_final: 0.7679 (pm20) REVERT: N 392 LYS cc_start: 0.8634 (mptt) cc_final: 0.8371 (mmtm) REVERT: N 413 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8478 (tm) REVERT: N 452 ARG cc_start: 0.7766 (mtp-110) cc_final: 0.7530 (ttt90) REVERT: N 469 VAL cc_start: 0.9107 (OUTLIER) cc_final: 0.8890 (p) REVERT: N 479 ASP cc_start: 0.8650 (t0) cc_final: 0.8186 (t0) REVERT: N 512 MET cc_start: 0.8966 (mtt) cc_final: 0.8759 (mtp) REVERT: N 514 GLU cc_start: 0.9034 (OUTLIER) cc_final: 0.8786 (pt0) REVERT: N 517 GLU cc_start: 0.8475 (OUTLIER) cc_final: 0.7680 (tm-30) REVERT: N 525 ASP cc_start: 0.8188 (OUTLIER) cc_final: 0.7862 (m-30) REVERT: N 532 ASN cc_start: 0.8998 (m-40) cc_final: 0.7932 (t0) REVERT: N 549 TRP cc_start: 0.9290 (m100) cc_final: 0.8839 (m100) REVERT: N 556 ARG cc_start: 0.6716 (mmm160) cc_final: 0.6288 (mmp80) REVERT: O 178 GLN cc_start: 0.8615 (mm-40) cc_final: 0.8286 (mm-40) REVERT: O 224 ASN cc_start: 0.7564 (t0) cc_final: 0.7230 (p0) REVERT: O 266 ASN cc_start: 0.9066 (t0) cc_final: 0.8861 (t0) REVERT: O 267 ILE cc_start: 0.8450 (mm) cc_final: 0.8199 (mm) REVERT: O 289 PHE cc_start: 0.8280 (t80) cc_final: 0.7967 (t80) REVERT: O 326 SER cc_start: 0.8710 (OUTLIER) cc_final: 0.8209 (p) REVERT: O 353 ILE cc_start: 0.8659 (pp) cc_final: 0.8280 (pt) REVERT: O 522 LEU cc_start: 0.9446 (mp) cc_final: 0.9168 (mt) outliers start: 420 outliers final: 254 residues processed: 1364 average time/residue: 0.2229 time to fit residues: 523.8671 Evaluate side-chains 1321 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 304 poor density : 1017 time to evaluate : 1.649 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 328 SER Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 410 ILE Chi-restraints excluded: chain A residue 421 GLN Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 554 LEU Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 379 VAL Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 402 GLU Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 411 ARG Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 507 VAL Chi-restraints excluded: chain B residue 517 GLU Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 294 VAL Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 466 SER Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 547 GLN Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 289 PHE Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 292 MET Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 411 ARG Chi-restraints excluded: chain D residue 429 GLU Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 444 VAL Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 477 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 527 SER Chi-restraints excluded: chain D residue 533 ILE Chi-restraints excluded: chain D residue 548 LYS Chi-restraints excluded: chain D residue 554 LEU Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 413 LEU Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 442 THR Chi-restraints excluded: chain E residue 467 LEU Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 511 PHE Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 533 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain E residue 555 ASP Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 289 PHE Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 507 VAL Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 522 LEU Chi-restraints excluded: chain F residue 529 SER Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 289 PHE Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 305 GLU Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 347 LEU Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 393 LEU Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 411 ARG Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 467 LEU Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 356 VAL Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 219 GLU Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 410 ILE Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 421 GLN Chi-restraints excluded: chain I residue 429 GLU Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 207 ILE Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 226 VAL Chi-restraints excluded: chain J residue 294 VAL Chi-restraints excluded: chain J residue 304 VAL Chi-restraints excluded: chain J residue 305 GLU Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 359 LEU Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 461 VAL Chi-restraints excluded: chain J residue 463 HIS Chi-restraints excluded: chain J residue 466 SER Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 319 GLU Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 377 GLU Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 428 ILE Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 505 SER Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 533 ILE Chi-restraints excluded: chain L residue 211 ILE Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 287 VAL Chi-restraints excluded: chain L residue 289 PHE Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 310 ILE Chi-restraints excluded: chain L residue 347 LEU Chi-restraints excluded: chain L residue 360 GLU Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 421 GLN Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 260 GLN Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 310 ILE Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 347 LEU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 447 LEU Chi-restraints excluded: chain M residue 453 THR Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 507 VAL Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain M residue 529 SER Chi-restraints excluded: chain M residue 554 LEU Chi-restraints excluded: chain N residue 207 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 290 ILE Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 326 SER Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 402 GLU Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 444 VAL Chi-restraints excluded: chain N residue 469 VAL Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 513 ILE Chi-restraints excluded: chain N residue 514 GLU Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 326 SER Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 165 optimal weight: 1.9990 chunk 173 optimal weight: 0.1980 chunk 412 optimal weight: 0.9980 chunk 98 optimal weight: 2.9990 chunk 274 optimal weight: 3.9990 chunk 119 optimal weight: 3.9990 chunk 292 optimal weight: 0.4980 chunk 267 optimal weight: 1.9990 chunk 378 optimal weight: 1.9990 chunk 400 optimal weight: 5.9990 chunk 447 optimal weight: 1.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 463 HIS A 482 GLN ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 378 ASN ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 357 ASN ** D 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 378 ASN ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 376 GLN E 463 HIS ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 482 GLN ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 357 ASN J 378 ASN ** K 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 288 HIS ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 463 HIS ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 288 HIS ** O 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3395 r_free = 0.3395 target = 0.126835 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2917 r_free = 0.2917 target = 0.091363 restraints weight = 57481.308| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2969 r_free = 0.2969 target = 0.094974 restraints weight = 32916.907| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3004 r_free = 0.3004 target = 0.097431 restraints weight = 23106.604| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3027 r_free = 0.3027 target = 0.099041 restraints weight = 18446.737| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3040 r_free = 0.3040 target = 0.099971 restraints weight = 16002.565| |-----------------------------------------------------------------------------| r_work (final): 0.3059 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.5044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 41550 Z= 0.188 Angle : 0.750 11.323 56385 Z= 0.374 Chirality : 0.047 0.225 6750 Planarity : 0.005 0.065 7260 Dihedral : 6.126 53.347 5755 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 8.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.14 % Favored : 94.86 % Rotamer: Outliers : 10.19 % Allowed : 23.54 % Favored : 66.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -2.74 (0.11), residues: 5310 helix: -2.16 (0.19), residues: 615 sheet: -1.30 (0.10), residues: 2490 loop : -2.18 (0.12), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG D 411 TYR 0.020 0.002 TYR H 272 PHE 0.027 0.002 PHE M 289 TRP 0.016 0.001 TRP O 309 HIS 0.018 0.001 HIS J 463 Details of bonding type rmsd covalent geometry : bond 0.00452 (41550) covalent geometry : angle 0.75020 (56385) hydrogen bonds : bond 0.04554 ( 1825) hydrogen bonds : angle 4.77495 ( 7401) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1506 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 460 poor density : 1046 time to evaluate : 1.602 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 178 GLN cc_start: 0.8850 (mm-40) cc_final: 0.8109 (mm-40) REVERT: A 192 ASP cc_start: 0.8734 (m-30) cc_final: 0.8504 (m-30) REVERT: A 252 MET cc_start: 0.7748 (ppp) cc_final: 0.7396 (ppp) REVERT: A 261 ASN cc_start: 0.9417 (t0) cc_final: 0.8918 (p0) REVERT: A 289 PHE cc_start: 0.8061 (t80) cc_final: 0.7215 (t80) REVERT: A 292 MET cc_start: 0.8345 (mtt) cc_final: 0.8004 (mtt) REVERT: A 310 ILE cc_start: 0.9524 (OUTLIER) cc_final: 0.9109 (mt) REVERT: A 361 GLU cc_start: 0.8403 (pm20) cc_final: 0.7073 (pm20) REVERT: A 392 LYS cc_start: 0.9056 (mptt) cc_final: 0.8836 (mptt) REVERT: A 410 ILE cc_start: 0.8736 (OUTLIER) cc_final: 0.8505 (tt) REVERT: A 415 ARG cc_start: 0.7458 (OUTLIER) cc_final: 0.7053 (ptt90) REVERT: A 421 GLN cc_start: 0.8497 (OUTLIER) cc_final: 0.7546 (pt0) REVERT: A 475 ASP cc_start: 0.8650 (m-30) cc_final: 0.8426 (m-30) REVERT: A 479 ASP cc_start: 0.8192 (t0) cc_final: 0.7826 (t0) REVERT: A 525 ASP cc_start: 0.7942 (OUTLIER) cc_final: 0.7709 (t0) REVERT: A 549 TRP cc_start: 0.9084 (m100) cc_final: 0.8824 (m100) REVERT: B 178 GLN cc_start: 0.8998 (mm-40) cc_final: 0.8374 (mm-40) REVERT: B 281 LYS cc_start: 0.8898 (ptmm) cc_final: 0.8502 (ptmm) REVERT: B 318 LEU cc_start: 0.9029 (tt) cc_final: 0.8640 (tt) REVERT: B 319 GLU cc_start: 0.8548 (pt0) cc_final: 0.8281 (pt0) REVERT: B 361 GLU cc_start: 0.8682 (pm20) cc_final: 0.7151 (pm20) REVERT: B 378 ASN cc_start: 0.9375 (m-40) cc_final: 0.9074 (m-40) REVERT: B 410 ILE cc_start: 0.8869 (OUTLIER) cc_final: 0.8134 (pt) REVERT: B 411 ARG cc_start: 0.8118 (OUTLIER) cc_final: 0.7671 (ttm170) REVERT: B 432 ASN cc_start: 0.8868 (p0) cc_final: 0.8611 (p0) REVERT: B 502 LYS cc_start: 0.9234 (mtpp) cc_final: 0.8836 (mttt) REVERT: B 548 LYS cc_start: 0.8951 (tttt) cc_final: 0.8295 (ttpt) REVERT: B 555 ASP cc_start: 0.7916 (m-30) cc_final: 0.7341 (t0) REVERT: C 178 GLN cc_start: 0.8605 (mm-40) cc_final: 0.8095 (mm-40) REVERT: C 285 GLU cc_start: 0.8586 (pp20) cc_final: 0.7916 (pp20) REVERT: C 347 LEU cc_start: 0.4151 (OUTLIER) cc_final: 0.3625 (mt) REVERT: C 477 ASN cc_start: 0.9269 (t0) cc_final: 0.8927 (t0) REVERT: C 479 ASP cc_start: 0.8271 (t0) cc_final: 0.7862 (t0) REVERT: C 514 GLU cc_start: 0.8769 (pp20) cc_final: 0.8448 (pp20) REVERT: C 548 LYS cc_start: 0.8634 (ttmt) cc_final: 0.8210 (ttpp) REVERT: D 213 ARG cc_start: 0.8955 (OUTLIER) cc_final: 0.8268 (ptp90) REVERT: D 260 GLN cc_start: 0.8305 (OUTLIER) cc_final: 0.8076 (mt0) REVERT: D 276 ASN cc_start: 0.8954 (t0) cc_final: 0.8686 (t0) REVERT: D 289 PHE cc_start: 0.7748 (OUTLIER) cc_final: 0.6834 (t80) REVERT: D 292 MET cc_start: 0.8522 (OUTLIER) cc_final: 0.8298 (tpp) REVERT: D 403 HIS cc_start: 0.9450 (p-80) cc_final: 0.9236 (p-80) REVERT: D 410 ILE cc_start: 0.8796 (OUTLIER) cc_final: 0.8169 (pt) REVERT: D 411 ARG cc_start: 0.7975 (OUTLIER) cc_final: 0.7477 (ptp90) REVERT: D 453 THR cc_start: 0.9253 (m) cc_final: 0.8968 (p) REVERT: D 477 ASN cc_start: 0.8532 (OUTLIER) cc_final: 0.8260 (t0) REVERT: D 532 ASN cc_start: 0.8499 (m-40) cc_final: 0.8097 (t0) REVERT: E 178 GLN cc_start: 0.8869 (mm-40) cc_final: 0.8426 (mm-40) REVERT: E 272 TYR cc_start: 0.8729 (t80) cc_final: 0.8278 (t80) REVERT: E 285 GLU cc_start: 0.8480 (pp20) cc_final: 0.7924 (pp20) REVERT: E 289 PHE cc_start: 0.7567 (OUTLIER) cc_final: 0.7301 (t80) REVERT: E 291 GLU cc_start: 0.8885 (tm-30) cc_final: 0.8609 (tm-30) REVERT: E 292 MET cc_start: 0.8427 (OUTLIER) cc_final: 0.8162 (tpp) REVERT: E 361 GLU cc_start: 0.8750 (pm20) cc_final: 0.7949 (pm20) REVERT: E 386 ASN cc_start: 0.7810 (p0) cc_final: 0.7193 (p0) REVERT: E 402 GLU cc_start: 0.7801 (pm20) cc_final: 0.7176 (pm20) REVERT: E 410 ILE cc_start: 0.8322 (OUTLIER) cc_final: 0.7774 (pt) REVERT: E 467 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8696 (tt) REVERT: F 178 GLN cc_start: 0.8904 (mm-40) cc_final: 0.8209 (mm-40) REVERT: F 224 ASN cc_start: 0.7456 (t0) cc_final: 0.7104 (p0) REVERT: F 289 PHE cc_start: 0.8050 (OUTLIER) cc_final: 0.7333 (t80) REVERT: F 361 GLU cc_start: 0.8773 (pm20) cc_final: 0.7720 (pm20) REVERT: F 386 ASN cc_start: 0.7878 (p0) cc_final: 0.7644 (p0) REVERT: F 463 HIS cc_start: 0.8889 (OUTLIER) cc_final: 0.6140 (t-90) REVERT: F 502 LYS cc_start: 0.8806 (mttp) cc_final: 0.8367 (mtpp) REVERT: F 512 MET cc_start: 0.8994 (mtt) cc_final: 0.8713 (mtt) REVERT: F 514 GLU cc_start: 0.9070 (pp20) cc_final: 0.8344 (pp20) REVERT: F 517 GLU cc_start: 0.8433 (tm-30) cc_final: 0.7568 (pm20) REVERT: F 548 LYS cc_start: 0.9113 (tttp) cc_final: 0.8800 (ttpt) REVERT: F 549 TRP cc_start: 0.9172 (m100) cc_final: 0.8585 (m100) REVERT: G 178 GLN cc_start: 0.8505 (mm-40) cc_final: 0.8020 (mm-40) REVERT: G 193 ARG cc_start: 0.8577 (mtm-85) cc_final: 0.7809 (mtp85) REVERT: G 289 PHE cc_start: 0.8051 (OUTLIER) cc_final: 0.7672 (t80) REVERT: G 304 VAL cc_start: 0.9726 (OUTLIER) cc_final: 0.9419 (m) REVERT: G 310 ILE cc_start: 0.9524 (OUTLIER) cc_final: 0.9174 (mt) REVERT: G 329 ILE cc_start: 0.7796 (OUTLIER) cc_final: 0.7526 (pt) REVERT: G 372 VAL cc_start: 0.9267 (m) cc_final: 0.8867 (p) REVERT: G 393 LEU cc_start: 0.7640 (OUTLIER) cc_final: 0.7406 (tm) REVERT: G 410 ILE cc_start: 0.8347 (OUTLIER) cc_final: 0.7952 (pt) REVERT: G 411 ARG cc_start: 0.8269 (OUTLIER) cc_final: 0.7999 (ptp90) REVERT: G 540 TRP cc_start: 0.9052 (t60) cc_final: 0.8042 (t60) REVERT: H 178 GLN cc_start: 0.8648 (mm-40) cc_final: 0.7979 (mm-40) REVERT: H 213 ARG cc_start: 0.8500 (ptp-170) cc_final: 0.7724 (ptm160) REVERT: H 224 ASN cc_start: 0.7799 (t0) cc_final: 0.7024 (p0) REVERT: H 310 ILE cc_start: 0.9382 (OUTLIER) cc_final: 0.8947 (mt) REVERT: H 352 PHE cc_start: 0.8613 (p90) cc_final: 0.7933 (p90) REVERT: H 402 GLU cc_start: 0.8286 (pm20) cc_final: 0.7597 (pm20) REVERT: H 416 PHE cc_start: 0.9396 (m-80) cc_final: 0.9066 (m-10) REVERT: H 517 GLU cc_start: 0.8481 (tm-30) cc_final: 0.7629 (tm-30) REVERT: H 540 TRP cc_start: 0.8943 (t60) cc_final: 0.8402 (t60) REVERT: I 178 GLN cc_start: 0.8875 (mm-40) cc_final: 0.8059 (mm-40) REVERT: I 285 GLU cc_start: 0.8765 (pp20) cc_final: 0.8256 (pp20) REVERT: I 376 GLN cc_start: 0.8730 (OUTLIER) cc_final: 0.7985 (mm-40) REVERT: I 377 GLU cc_start: 0.8696 (pm20) cc_final: 0.8416 (pm20) REVERT: I 410 ILE cc_start: 0.8643 (OUTLIER) cc_final: 0.7978 (pt) REVERT: I 411 ARG cc_start: 0.8202 (OUTLIER) cc_final: 0.7881 (ptp90) REVERT: I 421 GLN cc_start: 0.8671 (OUTLIER) cc_final: 0.8317 (mp10) REVERT: I 423 GLU cc_start: 0.8926 (tt0) cc_final: 0.8568 (tt0) REVERT: I 430 ASP cc_start: 0.8945 (OUTLIER) cc_final: 0.8663 (t0) REVERT: I 479 ASP cc_start: 0.8656 (t0) cc_final: 0.7835 (t0) REVERT: I 502 LYS cc_start: 0.8944 (mttp) cc_final: 0.8721 (mtmm) REVERT: I 517 GLU cc_start: 0.8591 (OUTLIER) cc_final: 0.7742 (tm-30) REVERT: I 540 TRP cc_start: 0.9135 (t60) cc_final: 0.8402 (t60) REVERT: J 178 GLN cc_start: 0.8627 (mm-40) cc_final: 0.7812 (mm-40) REVERT: J 207 ILE cc_start: 0.9124 (OUTLIER) cc_final: 0.8915 (mm) REVERT: J 261 ASN cc_start: 0.9116 (t0) cc_final: 0.8694 (p0) REVERT: J 285 GLU cc_start: 0.8523 (tm-30) cc_final: 0.8311 (tm-30) REVERT: J 291 GLU cc_start: 0.8710 (tm-30) cc_final: 0.8315 (tm-30) REVERT: J 361 GLU cc_start: 0.8735 (pm20) cc_final: 0.7678 (pm20) REVERT: J 479 ASP cc_start: 0.8991 (t0) cc_final: 0.8432 (t0) REVERT: J 502 LYS cc_start: 0.8769 (mttp) cc_final: 0.8249 (mtpp) REVERT: K 182 VAL cc_start: 0.9391 (t) cc_final: 0.9189 (m) REVERT: K 192 ASP cc_start: 0.8685 (m-30) cc_final: 0.8247 (m-30) REVERT: K 209 THR cc_start: 0.8831 (OUTLIER) cc_final: 0.8510 (p) REVERT: K 361 GLU cc_start: 0.8851 (pm20) cc_final: 0.7844 (pm20) REVERT: K 377 GLU cc_start: 0.8546 (OUTLIER) cc_final: 0.7985 (pm20) REVERT: K 479 ASP cc_start: 0.8514 (t70) cc_final: 0.8088 (t0) REVERT: K 514 GLU cc_start: 0.9056 (pp20) cc_final: 0.8769 (pp20) REVERT: K 533 ILE cc_start: 0.9338 (OUTLIER) cc_final: 0.9098 (tt) REVERT: L 178 GLN cc_start: 0.8676 (mm-40) cc_final: 0.7880 (mm-40) REVERT: L 218 GLU cc_start: 0.8781 (tt0) cc_final: 0.8243 (tt0) REVERT: L 252 MET cc_start: 0.8149 (ppp) cc_final: 0.7596 (ppp) REVERT: L 289 PHE cc_start: 0.8088 (OUTLIER) cc_final: 0.7804 (t80) REVERT: L 310 ILE cc_start: 0.9470 (OUTLIER) cc_final: 0.8958 (mt) REVERT: L 319 GLU cc_start: 0.8717 (pt0) cc_final: 0.8432 (pt0) REVERT: L 361 GLU cc_start: 0.8334 (pm20) cc_final: 0.6990 (pm20) REVERT: L 410 ILE cc_start: 0.8315 (OUTLIER) cc_final: 0.7596 (pt) REVERT: L 514 GLU cc_start: 0.8916 (pp20) cc_final: 0.8545 (pp20) REVERT: L 528 GLU cc_start: 0.8328 (tp30) cc_final: 0.7980 (mm-30) REVERT: L 548 LYS cc_start: 0.9232 (OUTLIER) cc_final: 0.8866 (ttpt) REVERT: M 178 GLN cc_start: 0.8764 (mm-40) cc_final: 0.7633 (mm-40) REVERT: M 212 GLU cc_start: 0.9107 (tp30) cc_final: 0.8756 (tp30) REVERT: M 252 MET cc_start: 0.8327 (ppp) cc_final: 0.8065 (ppp) REVERT: M 281 LYS cc_start: 0.9490 (ttpt) cc_final: 0.9039 (ttpp) REVERT: M 310 ILE cc_start: 0.9474 (OUTLIER) cc_final: 0.9189 (mt) REVERT: M 318 LEU cc_start: 0.8659 (tt) cc_final: 0.8077 (tt) REVERT: M 361 GLU cc_start: 0.8367 (pm20) cc_final: 0.6630 (pm20) REVERT: M 376 GLN cc_start: 0.8770 (OUTLIER) cc_final: 0.8410 (mp10) REVERT: M 410 ILE cc_start: 0.8689 (OUTLIER) cc_final: 0.7983 (pt) REVERT: M 479 ASP cc_start: 0.8409 (t0) cc_final: 0.7511 (t0) REVERT: M 498 ARG cc_start: 0.8731 (tpp80) cc_final: 0.8179 (mpp80) REVERT: M 517 GLU cc_start: 0.8139 (tm-30) cc_final: 0.7493 (tm-30) REVERT: N 178 GLN cc_start: 0.8686 (mm-40) cc_final: 0.7263 (mm-40) REVERT: N 207 ILE cc_start: 0.8998 (OUTLIER) cc_final: 0.8695 (mm) REVERT: N 266 ASN cc_start: 0.9108 (t0) cc_final: 0.8850 (t0) REVERT: N 276 ASN cc_start: 0.8874 (t0) cc_final: 0.8575 (t0) REVERT: N 320 ARG cc_start: 0.7854 (mtt-85) cc_final: 0.7083 (ttm170) REVERT: N 361 GLU cc_start: 0.8603 (pm20) cc_final: 0.7670 (pm20) REVERT: N 392 LYS cc_start: 0.8627 (mptt) cc_final: 0.8380 (mmtm) REVERT: N 413 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8837 (tm) REVERT: N 452 ARG cc_start: 0.7751 (mtp-110) cc_final: 0.7416 (ttt90) REVERT: N 479 ASP cc_start: 0.8640 (t0) cc_final: 0.8218 (t0) REVERT: N 512 MET cc_start: 0.9046 (mtt) cc_final: 0.8797 (mtp) REVERT: N 514 GLU cc_start: 0.9006 (OUTLIER) cc_final: 0.8767 (pt0) REVERT: N 517 GLU cc_start: 0.8519 (OUTLIER) cc_final: 0.8046 (tm-30) REVERT: N 525 ASP cc_start: 0.8524 (OUTLIER) cc_final: 0.8176 (m-30) REVERT: N 532 ASN cc_start: 0.9036 (m-40) cc_final: 0.8025 (t0) REVERT: N 549 TRP cc_start: 0.9392 (m100) cc_final: 0.8878 (m100) REVERT: N 556 ARG cc_start: 0.6982 (mmm160) cc_final: 0.6444 (mmp80) REVERT: O 178 GLN cc_start: 0.8688 (mm-40) cc_final: 0.8306 (mm-40) REVERT: O 224 ASN cc_start: 0.8188 (t0) cc_final: 0.7845 (p0) REVERT: O 266 ASN cc_start: 0.9001 (t0) cc_final: 0.8779 (t0) REVERT: O 267 ILE cc_start: 0.8465 (mm) cc_final: 0.8207 (mm) REVERT: O 289 PHE cc_start: 0.8321 (t80) cc_final: 0.8041 (t80) REVERT: O 326 SER cc_start: 0.8779 (OUTLIER) cc_final: 0.8239 (p) REVERT: O 353 ILE cc_start: 0.8662 (pp) cc_final: 0.8284 (pt) REVERT: O 522 LEU cc_start: 0.9461 (mp) cc_final: 0.9183 (mt) outliers start: 460 outliers final: 322 residues processed: 1362 average time/residue: 0.2165 time to fit residues: 510.2504 Evaluate side-chains 1385 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 374 poor density : 1011 time to evaluate : 1.204 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 328 SER Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 378 ASN Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 388 THR Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 410 ILE Chi-restraints excluded: chain A residue 415 ARG Chi-restraints excluded: chain A residue 421 GLN Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 430 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 514 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 525 ASP Chi-restraints excluded: chain A residue 554 LEU Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 294 VAL Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 379 VAL Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 411 ARG Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 507 VAL Chi-restraints excluded: chain B residue 517 GLU Chi-restraints excluded: chain B residue 533 ILE Chi-restraints excluded: chain B residue 547 GLN Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 294 VAL Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 347 LEU Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 428 ILE Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 458 ILE Chi-restraints excluded: chain C residue 466 SER Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 518 ILE Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain D residue 260 GLN Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 289 PHE Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 292 MET Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 411 ARG Chi-restraints excluded: chain D residue 429 GLU Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 444 VAL Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 477 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 SER Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 527 SER Chi-restraints excluded: chain D residue 533 ILE Chi-restraints excluded: chain D residue 548 LYS Chi-restraints excluded: chain D residue 554 LEU Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 289 PHE Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 413 LEU Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 442 THR Chi-restraints excluded: chain E residue 467 LEU Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 507 VAL Chi-restraints excluded: chain E residue 511 PHE Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 533 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 269 ILE Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 289 PHE Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 458 ILE Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 463 HIS Chi-restraints excluded: chain F residue 473 THR Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 507 VAL Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 531 ASN Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 289 PHE Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 305 GLU Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 347 LEU Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 393 LEU Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 411 ARG Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain H residue 252 MET Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 326 SER Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 330 THR Chi-restraints excluded: chain H residue 356 VAL Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 219 GLU Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 326 SER Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 392 LYS Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 410 ILE Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 421 GLN Chi-restraints excluded: chain I residue 429 GLU Chi-restraints excluded: chain I residue 430 ASP Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 478 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 507 VAL Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain I residue 529 SER Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 207 ILE Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 294 VAL Chi-restraints excluded: chain J residue 304 VAL Chi-restraints excluded: chain J residue 305 GLU Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 347 LEU Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 359 LEU Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 402 GLU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 466 SER Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain J residue 522 LEU Chi-restraints excluded: chain J residue 529 SER Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 319 GLU Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 377 GLU Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 392 LYS Chi-restraints excluded: chain K residue 426 LEU Chi-restraints excluded: chain K residue 428 ILE Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 505 SER Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 533 ILE Chi-restraints excluded: chain L residue 211 ILE Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 287 VAL Chi-restraints excluded: chain L residue 289 PHE Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 310 ILE Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 360 GLU Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 402 GLU Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 548 LYS Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 310 ILE Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 347 LEU Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 374 LEU Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 447 LEU Chi-restraints excluded: chain M residue 453 THR Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 466 SER Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 507 VAL Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain M residue 554 LEU Chi-restraints excluded: chain N residue 207 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 290 ILE Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 326 SER Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 402 GLU Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 514 GLU Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 SER Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 326 SER Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 126 optimal weight: 0.6980 chunk 510 optimal weight: 0.8980 chunk 245 optimal weight: 2.9990 chunk 118 optimal weight: 2.9990 chunk 177 optimal weight: 5.9990 chunk 171 optimal weight: 0.8980 chunk 4 optimal weight: 0.9980 chunk 75 optimal weight: 5.9990 chunk 287 optimal weight: 0.0470 chunk 135 optimal weight: 1.9990 chunk 320 optimal weight: 0.0770 overall best weight: 0.5236 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 482 GLN ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 432 ASN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN C 463 HIS ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 376 GLN D 463 HIS ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 376 GLN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 547 GLN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 288 HIS ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.129584 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2955 r_free = 0.2955 target = 0.093999 restraints weight = 56944.732| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 47)----------------| | r_work = 0.3009 r_free = 0.3009 target = 0.097761 restraints weight = 32189.659| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3044 r_free = 0.3044 target = 0.100299 restraints weight = 22355.151| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3068 r_free = 0.3068 target = 0.101965 restraints weight = 17736.473| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.3082 r_free = 0.3082 target = 0.103025 restraints weight = 15319.812| |-----------------------------------------------------------------------------| r_work (final): 0.3085 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8140 moved from start: 0.5270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 41550 Z= 0.127 Angle : 0.709 11.411 56385 Z= 0.349 Chirality : 0.046 0.211 6750 Planarity : 0.005 0.063 7260 Dihedral : 5.742 51.056 5753 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 7.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.39 % Favored : 95.61 % Rotamer: Outliers : 9.13 % Allowed : 25.20 % Favored : 65.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -2.44 (0.11), residues: 5310 helix: -1.87 (0.20), residues: 645 sheet: -1.03 (0.10), residues: 2460 loop : -2.11 (0.12), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 411 TYR 0.021 0.001 TYR H 272 PHE 0.022 0.002 PHE E 352 TRP 0.015 0.001 TRP B 540 HIS 0.006 0.001 HIS F 463 Details of bonding type rmsd covalent geometry : bond 0.00302 (41550) covalent geometry : angle 0.70896 (56385) hydrogen bonds : bond 0.03978 ( 1825) hydrogen bonds : angle 4.53774 ( 7401) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1509 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 412 poor density : 1097 time to evaluate : 1.589 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: A 178 GLN cc_start: 0.8958 (mm-40) cc_final: 0.8644 (mm-40) REVERT: A 252 MET cc_start: 0.7911 (ppp) cc_final: 0.7577 (ppp) REVERT: A 261 ASN cc_start: 0.9294 (t0) cc_final: 0.8949 (p0) REVERT: A 289 PHE cc_start: 0.7938 (t80) cc_final: 0.7138 (t80) REVERT: A 292 MET cc_start: 0.8307 (mtt) cc_final: 0.7960 (mtt) REVERT: A 306 LEU cc_start: 0.8505 (tt) cc_final: 0.7964 (mm) REVERT: A 310 ILE cc_start: 0.9456 (OUTLIER) cc_final: 0.9053 (mt) REVERT: A 318 LEU cc_start: 0.8752 (tt) cc_final: 0.8437 (tt) REVERT: A 361 GLU cc_start: 0.8397 (pm20) cc_final: 0.7244 (pm20) REVERT: A 410 ILE cc_start: 0.8670 (OUTLIER) cc_final: 0.8397 (tt) REVERT: A 421 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.8208 (pt0) REVERT: A 475 ASP cc_start: 0.8599 (m-30) cc_final: 0.8351 (m-30) REVERT: A 479 ASP cc_start: 0.8307 (t0) cc_final: 0.7922 (t0) REVERT: A 486 PHE cc_start: 0.7640 (OUTLIER) cc_final: 0.7181 (m-10) REVERT: A 492 LEU cc_start: 0.8080 (OUTLIER) cc_final: 0.7830 (tp) REVERT: A 525 ASP cc_start: 0.7810 (OUTLIER) cc_final: 0.7539 (t0) REVERT: A 549 TRP cc_start: 0.9060 (m100) cc_final: 0.8809 (m100) REVERT: B 178 GLN cc_start: 0.8894 (mm-40) cc_final: 0.8450 (mm-40) REVERT: B 281 LYS cc_start: 0.8895 (ptmm) cc_final: 0.8564 (ptmm) REVERT: B 309 TRP cc_start: 0.8679 (m100) cc_final: 0.8231 (m100) REVERT: B 318 LEU cc_start: 0.8968 (tt) cc_final: 0.8565 (tt) REVERT: B 319 GLU cc_start: 0.8478 (pt0) cc_final: 0.8231 (pt0) REVERT: B 325 TRP cc_start: 0.9215 (m100) cc_final: 0.8527 (m100) REVERT: B 361 GLU cc_start: 0.8639 (pm20) cc_final: 0.7036 (pm20) REVERT: B 378 ASN cc_start: 0.9252 (m-40) cc_final: 0.9046 (m-40) REVERT: B 410 ILE cc_start: 0.8878 (OUTLIER) cc_final: 0.8131 (pt) REVERT: B 411 ARG cc_start: 0.8085 (OUTLIER) cc_final: 0.7610 (ttm170) REVERT: B 432 ASN cc_start: 0.8710 (OUTLIER) cc_final: 0.8503 (p0) REVERT: B 477 ASN cc_start: 0.9230 (t0) cc_final: 0.8754 (t0) REVERT: B 502 LYS cc_start: 0.9206 (mtpp) cc_final: 0.8966 (mttt) REVERT: B 548 LYS cc_start: 0.8942 (tttt) cc_final: 0.8313 (ttpt) REVERT: C 178 GLN cc_start: 0.8561 (mm-40) cc_final: 0.7578 (mm-40) REVERT: C 285 GLU cc_start: 0.8542 (pp20) cc_final: 0.7898 (pp20) REVERT: C 289 PHE cc_start: 0.7719 (OUTLIER) cc_final: 0.7167 (t80) REVERT: C 347 LEU cc_start: 0.4053 (OUTLIER) cc_final: 0.3654 (mt) REVERT: C 376 GLN cc_start: 0.8818 (mp-120) cc_final: 0.8390 (mp10) REVERT: C 477 ASN cc_start: 0.9177 (t0) cc_final: 0.8813 (t0) REVERT: C 479 ASP cc_start: 0.8399 (t0) cc_final: 0.7987 (t0) REVERT: D 178 GLN cc_start: 0.8428 (mm-40) cc_final: 0.7868 (mm-40) REVERT: D 188 THR cc_start: 0.9575 (t) cc_final: 0.9371 (m) REVERT: D 213 ARG cc_start: 0.8878 (OUTLIER) cc_final: 0.8132 (ptp90) REVERT: D 276 ASN cc_start: 0.8950 (t0) cc_final: 0.8635 (t0) REVERT: D 281 LYS cc_start: 0.9257 (ptmm) cc_final: 0.9033 (ptmm) REVERT: D 289 PHE cc_start: 0.7606 (OUTLIER) cc_final: 0.6829 (t80) REVERT: D 292 MET cc_start: 0.8462 (tpp) cc_final: 0.8222 (tpp) REVERT: D 403 HIS cc_start: 0.9373 (p-80) cc_final: 0.9154 (p-80) REVERT: D 410 ILE cc_start: 0.8842 (OUTLIER) cc_final: 0.8282 (pt) REVERT: D 411 ARG cc_start: 0.7963 (OUTLIER) cc_final: 0.7421 (ttm170) REVERT: D 453 THR cc_start: 0.9246 (m) cc_final: 0.9026 (p) REVERT: D 532 ASN cc_start: 0.8467 (m-40) cc_final: 0.8123 (t0) REVERT: E 178 GLN cc_start: 0.8811 (mm-40) cc_final: 0.8570 (mm-40) REVERT: E 252 MET cc_start: 0.8306 (ppp) cc_final: 0.8069 (ppp) REVERT: E 285 GLU cc_start: 0.8365 (pp20) cc_final: 0.7762 (pp20) REVERT: E 292 MET cc_start: 0.8361 (OUTLIER) cc_final: 0.7963 (tpp) REVERT: E 335 LEU cc_start: 0.6896 (OUTLIER) cc_final: 0.6648 (tt) REVERT: E 361 GLU cc_start: 0.8816 (pm20) cc_final: 0.8068 (pm20) REVERT: E 386 ASN cc_start: 0.7377 (p0) cc_final: 0.6817 (p0) REVERT: E 402 GLU cc_start: 0.7516 (pm20) cc_final: 0.6995 (pm20) REVERT: E 410 ILE cc_start: 0.8211 (OUTLIER) cc_final: 0.7724 (pt) REVERT: E 467 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8883 (tt) REVERT: E 540 TRP cc_start: 0.9077 (t60) cc_final: 0.8061 (t60) REVERT: F 178 GLN cc_start: 0.8845 (mm-40) cc_final: 0.8102 (mm-40) REVERT: F 224 ASN cc_start: 0.7462 (t0) cc_final: 0.7057 (p0) REVERT: F 266 ASN cc_start: 0.8975 (t0) cc_final: 0.8151 (t0) REVERT: F 289 PHE cc_start: 0.7857 (OUTLIER) cc_final: 0.7116 (t80) REVERT: F 361 GLU cc_start: 0.8762 (pm20) cc_final: 0.7762 (pm20) REVERT: F 386 ASN cc_start: 0.7451 (p0) cc_final: 0.7247 (p0) REVERT: F 449 GLU cc_start: 0.7540 (pm20) cc_final: 0.7155 (pm20) REVERT: F 502 LYS cc_start: 0.8735 (mttp) cc_final: 0.8256 (mtpp) REVERT: F 514 GLU cc_start: 0.8897 (pp20) cc_final: 0.8190 (pp20) REVERT: F 517 GLU cc_start: 0.8441 (tm-30) cc_final: 0.7605 (tm-30) REVERT: F 548 LYS cc_start: 0.9091 (tttp) cc_final: 0.8780 (ttpt) REVERT: F 549 TRP cc_start: 0.9145 (m100) cc_final: 0.8593 (m100) REVERT: G 178 GLN cc_start: 0.8523 (mm-40) cc_final: 0.7920 (mm-40) REVERT: G 193 ARG cc_start: 0.8536 (mtm-85) cc_final: 0.7766 (mtp85) REVERT: G 252 MET cc_start: 0.8224 (ppp) cc_final: 0.7738 (ppp) REVERT: G 289 PHE cc_start: 0.7714 (OUTLIER) cc_final: 0.7192 (t80) REVERT: G 304 VAL cc_start: 0.9718 (OUTLIER) cc_final: 0.9420 (m) REVERT: G 310 ILE cc_start: 0.9471 (OUTLIER) cc_final: 0.9151 (mt) REVERT: G 329 ILE cc_start: 0.7708 (OUTLIER) cc_final: 0.7444 (pt) REVERT: G 372 VAL cc_start: 0.9187 (m) cc_final: 0.8921 (p) REVERT: G 393 LEU cc_start: 0.7505 (OUTLIER) cc_final: 0.7301 (tm) REVERT: G 410 ILE cc_start: 0.8297 (OUTLIER) cc_final: 0.7886 (pt) REVERT: G 424 MET cc_start: 0.8962 (ptp) cc_final: 0.8758 (ptp) REVERT: G 454 LEU cc_start: 0.9108 (tt) cc_final: 0.8833 (tt) REVERT: G 540 TRP cc_start: 0.9032 (t60) cc_final: 0.8300 (t60) REVERT: H 178 GLN cc_start: 0.8714 (mm-40) cc_final: 0.8098 (mm-40) REVERT: H 222 LEU cc_start: 0.6788 (pp) cc_final: 0.6413 (pp) REVERT: H 272 TYR cc_start: 0.8728 (t80) cc_final: 0.8444 (t80) REVERT: H 289 PHE cc_start: 0.7762 (OUTLIER) cc_final: 0.7494 (t80) REVERT: H 376 GLN cc_start: 0.8610 (OUTLIER) cc_final: 0.8324 (mm-40) REVERT: H 402 GLU cc_start: 0.8245 (pm20) cc_final: 0.7562 (pm20) REVERT: H 416 PHE cc_start: 0.9327 (m-80) cc_final: 0.8994 (m-10) REVERT: H 514 GLU cc_start: 0.9034 (pp20) cc_final: 0.8599 (pt0) REVERT: H 517 GLU cc_start: 0.8337 (tm-30) cc_final: 0.7506 (tm-30) REVERT: H 540 TRP cc_start: 0.8890 (t60) cc_final: 0.8418 (t60) REVERT: I 178 GLN cc_start: 0.8763 (mm-40) cc_final: 0.8180 (mm-40) REVERT: I 285 GLU cc_start: 0.8632 (pp20) cc_final: 0.8001 (pp20) REVERT: I 376 GLN cc_start: 0.8678 (OUTLIER) cc_final: 0.7911 (mm-40) REVERT: I 410 ILE cc_start: 0.8545 (OUTLIER) cc_final: 0.7993 (pt) REVERT: I 411 ARG cc_start: 0.8156 (OUTLIER) cc_final: 0.7921 (ptp90) REVERT: I 421 GLN cc_start: 0.8591 (OUTLIER) cc_final: 0.8212 (mp10) REVERT: I 423 GLU cc_start: 0.8890 (tt0) cc_final: 0.8535 (tt0) REVERT: I 479 ASP cc_start: 0.8645 (t0) cc_final: 0.7777 (t0) REVERT: I 502 LYS cc_start: 0.8958 (mttp) cc_final: 0.8674 (mtmm) REVERT: I 517 GLU cc_start: 0.8562 (OUTLIER) cc_final: 0.7851 (tm-30) REVERT: I 540 TRP cc_start: 0.9126 (t60) cc_final: 0.8392 (t60) REVERT: J 178 GLN cc_start: 0.8570 (mm-40) cc_final: 0.7829 (mm-40) REVERT: J 207 ILE cc_start: 0.9179 (OUTLIER) cc_final: 0.8935 (mm) REVERT: J 261 ASN cc_start: 0.8992 (t0) cc_final: 0.8689 (p0) REVERT: J 318 LEU cc_start: 0.8802 (tt) cc_final: 0.8176 (tt) REVERT: J 361 GLU cc_start: 0.8674 (pm20) cc_final: 0.7512 (pm20) REVERT: J 479 ASP cc_start: 0.8800 (t0) cc_final: 0.8171 (t0) REVERT: J 502 LYS cc_start: 0.8690 (mttp) cc_final: 0.8236 (mtpp) REVERT: J 549 TRP cc_start: 0.9326 (m100) cc_final: 0.8941 (m100) REVERT: K 192 ASP cc_start: 0.8666 (m-30) cc_final: 0.8235 (m-30) REVERT: K 193 ARG cc_start: 0.8169 (mtm-85) cc_final: 0.7703 (mtp85) REVERT: K 209 THR cc_start: 0.8575 (OUTLIER) cc_final: 0.8324 (p) REVERT: K 220 GLN cc_start: 0.8756 (tp-100) cc_final: 0.8473 (tp-100) REVERT: K 292 MET cc_start: 0.8263 (mtt) cc_final: 0.7994 (mtt) REVERT: K 361 GLU cc_start: 0.8861 (pm20) cc_final: 0.7744 (pm20) REVERT: K 377 GLU cc_start: 0.8654 (OUTLIER) cc_final: 0.7777 (mp0) REVERT: K 386 ASN cc_start: 0.7929 (p0) cc_final: 0.7660 (p0) REVERT: K 479 ASP cc_start: 0.8459 (t70) cc_final: 0.8055 (t0) REVERT: K 554 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8687 (tp) REVERT: L 178 GLN cc_start: 0.8590 (mm-40) cc_final: 0.7823 (mm-40) REVERT: L 252 MET cc_start: 0.8178 (ppp) cc_final: 0.7814 (ppp) REVERT: L 289 PHE cc_start: 0.8196 (OUTLIER) cc_final: 0.7781 (t80) REVERT: L 310 ILE cc_start: 0.9427 (OUTLIER) cc_final: 0.8901 (mt) REVERT: L 319 GLU cc_start: 0.8679 (pt0) cc_final: 0.8412 (pt0) REVERT: L 361 GLU cc_start: 0.8354 (pm20) cc_final: 0.6896 (pm20) REVERT: L 410 ILE cc_start: 0.8229 (OUTLIER) cc_final: 0.7540 (pt) REVERT: L 422 ILE cc_start: 0.8980 (mm) cc_final: 0.8743 (mm) REVERT: L 514 GLU cc_start: 0.8863 (pp20) cc_final: 0.8605 (pp20) REVERT: M 178 GLN cc_start: 0.8568 (mm-40) cc_final: 0.8269 (mm-40) REVERT: M 212 GLU cc_start: 0.8966 (tp30) cc_final: 0.8522 (tp30) REVERT: M 252 MET cc_start: 0.8343 (ppp) cc_final: 0.8046 (ppp) REVERT: M 281 LYS cc_start: 0.9440 (ttpt) cc_final: 0.9109 (ttpp) REVERT: M 310 ILE cc_start: 0.9415 (OUTLIER) cc_final: 0.9211 (mt) REVERT: M 318 LEU cc_start: 0.8717 (tt) cc_final: 0.8077 (tt) REVERT: M 361 GLU cc_start: 0.8371 (pm20) cc_final: 0.6408 (pm20) REVERT: M 373 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8336 (tt) REVERT: M 376 GLN cc_start: 0.8611 (OUTLIER) cc_final: 0.7952 (mp10) REVERT: M 386 ASN cc_start: 0.9010 (p0) cc_final: 0.8586 (p0) REVERT: M 410 ILE cc_start: 0.8628 (OUTLIER) cc_final: 0.7930 (pt) REVERT: M 479 ASP cc_start: 0.8321 (t0) cc_final: 0.7520 (t0) REVERT: M 517 GLU cc_start: 0.7983 (tm-30) cc_final: 0.7345 (tm-30) REVERT: M 547 GLN cc_start: 0.9239 (tt0) cc_final: 0.9029 (tt0) REVERT: N 177 ARG cc_start: 0.8893 (mmm-85) cc_final: 0.8614 (mtp85) REVERT: N 178 GLN cc_start: 0.8588 (mm-40) cc_final: 0.7188 (mm-40) REVERT: N 207 ILE cc_start: 0.8827 (OUTLIER) cc_final: 0.8493 (mm) REVERT: N 266 ASN cc_start: 0.9072 (t0) cc_final: 0.8829 (t0) REVERT: N 276 ASN cc_start: 0.8848 (t0) cc_final: 0.8501 (t0) REVERT: N 289 PHE cc_start: 0.7761 (OUTLIER) cc_final: 0.7418 (t80) REVERT: N 361 GLU cc_start: 0.8511 (pm20) cc_final: 0.7634 (pm20) REVERT: N 376 GLN cc_start: 0.9037 (OUTLIER) cc_final: 0.8567 (mp10) REVERT: N 386 ASN cc_start: 0.7340 (p0) cc_final: 0.7133 (p0) REVERT: N 409 MET cc_start: 0.8622 (tmm) cc_final: 0.8019 (tmm) REVERT: N 413 LEU cc_start: 0.9280 (OUTLIER) cc_final: 0.8819 (tm) REVERT: N 452 ARG cc_start: 0.7844 (mtp-110) cc_final: 0.7343 (ttt90) REVERT: N 479 ASP cc_start: 0.8662 (t0) cc_final: 0.8193 (t0) REVERT: N 514 GLU cc_start: 0.8974 (OUTLIER) cc_final: 0.8762 (pt0) REVERT: N 517 GLU cc_start: 0.8445 (OUTLIER) cc_final: 0.8092 (tm-30) REVERT: N 525 ASP cc_start: 0.8211 (OUTLIER) cc_final: 0.7824 (m-30) REVERT: N 532 ASN cc_start: 0.8935 (m-40) cc_final: 0.8081 (t0) REVERT: N 549 TRP cc_start: 0.9394 (m100) cc_final: 0.8939 (m100) REVERT: N 556 ARG cc_start: 0.7041 (mmm160) cc_final: 0.6434 (mmp80) REVERT: O 178 GLN cc_start: 0.8609 (mm-40) cc_final: 0.8226 (mm-40) REVERT: O 224 ASN cc_start: 0.8180 (t0) cc_final: 0.7871 (p0) REVERT: O 266 ASN cc_start: 0.9105 (t0) cc_final: 0.8826 (t0) REVERT: O 267 ILE cc_start: 0.8494 (mm) cc_final: 0.8257 (mm) REVERT: O 289 PHE cc_start: 0.8245 (t80) cc_final: 0.7960 (t80) REVERT: O 326 SER cc_start: 0.8595 (OUTLIER) cc_final: 0.8070 (p) REVERT: O 353 ILE cc_start: 0.8618 (pp) cc_final: 0.8235 (pt) REVERT: O 376 GLN cc_start: 0.8441 (OUTLIER) cc_final: 0.6931 (mp10) REVERT: O 522 LEU cc_start: 0.9466 (mp) cc_final: 0.9210 (mt) outliers start: 412 outliers final: 266 residues processed: 1376 average time/residue: 0.2118 time to fit residues: 504.8931 Evaluate side-chains 1364 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 319 poor density : 1045 time to evaluate : 1.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 328 SER Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 378 ASN Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 410 ILE Chi-restraints excluded: chain A residue 421 GLN Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 430 ASP Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 486 PHE Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 525 ASP Chi-restraints excluded: chain A residue 554 LEU Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 411 ARG Chi-restraints excluded: chain B residue 432 ASN Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 517 GLU Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 289 PHE Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 347 LEU Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 466 SER Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 289 PHE Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 402 GLU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 411 ARG Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 444 VAL Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 548 LYS Chi-restraints excluded: chain E residue 286 GLN Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 335 LEU Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 412 VAL Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 442 THR Chi-restraints excluded: chain E residue 461 VAL Chi-restraints excluded: chain E residue 467 LEU Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 511 PHE Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 252 MET Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 289 PHE Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 473 THR Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 529 SER Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 289 PHE Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 305 GLU Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 393 LEU Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 444 VAL Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 510 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 529 SER Chi-restraints excluded: chain H residue 203 VAL Chi-restraints excluded: chain H residue 289 PHE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 356 VAL Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 376 GLN Chi-restraints excluded: chain H residue 377 GLU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 219 GLU Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 410 ILE Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 421 GLN Chi-restraints excluded: chain I residue 429 GLU Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 461 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 478 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 486 PHE Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 507 VAL Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain I residue 529 SER Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 207 ILE Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 226 VAL Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 304 VAL Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 473 THR Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain J residue 529 SER Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 319 GLU Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 377 GLU Chi-restraints excluded: chain K residue 428 ILE Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 505 SER Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 554 LEU Chi-restraints excluded: chain L residue 211 ILE Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 289 PHE Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 310 ILE Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 360 GLU Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 402 GLU Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 310 ILE Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 373 LEU Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 453 THR Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 466 SER Chi-restraints excluded: chain M residue 469 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 507 VAL Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain N residue 207 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 289 PHE Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 326 SER Chi-restraints excluded: chain N residue 347 LEU Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 376 GLN Chi-restraints excluded: chain N residue 402 GLU Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 513 ILE Chi-restraints excluded: chain N residue 514 GLU Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 SER Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain O residue 252 MET Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 326 SER Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 376 GLN Chi-restraints excluded: chain O residue 377 GLU Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 100 optimal weight: 4.9990 chunk 495 optimal weight: 0.8980 chunk 322 optimal weight: 1.9990 chunk 52 optimal weight: 2.9990 chunk 354 optimal weight: 0.9990 chunk 23 optimal weight: 9.9990 chunk 457 optimal weight: 0.9980 chunk 92 optimal weight: 2.9990 chunk 313 optimal weight: 0.9980 chunk 381 optimal weight: 1.9990 chunk 33 optimal weight: 2.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 200 GLN ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 463 HIS ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 463 HIS ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 376 GLN ** E 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 463 HIS ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** K 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 463 HIS ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 432 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3799 r_free = 0.3799 target = 0.158773 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.117552 restraints weight = 53287.473| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3360 r_free = 0.3360 target = 0.122056 restraints weight = 30762.961| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.124962 restraints weight = 22327.160| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3413 r_free = 0.3413 target = 0.126469 restraints weight = 18493.094| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.127692 restraints weight = 16630.844| |-----------------------------------------------------------------------------| r_work (final): 0.2983 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8345 moved from start: 0.5403 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.089 41550 Z= 0.194 Angle : 0.763 11.915 56385 Z= 0.379 Chirality : 0.048 0.218 6750 Planarity : 0.005 0.066 7260 Dihedral : 5.982 54.964 5753 Min Nonbonded Distance : 2.344 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.18 % Favored : 94.82 % Rotamer: Outliers : 9.57 % Allowed : 25.43 % Favored : 65.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -2.38 (0.11), residues: 5310 helix: -1.70 (0.20), residues: 645 sheet: -1.01 (0.10), residues: 2460 loop : -2.08 (0.12), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 411 TYR 0.019 0.002 TYR H 272 PHE 0.027 0.002 PHE G 289 TRP 0.016 0.001 TRP B 540 HIS 0.007 0.001 HIS H 463 Details of bonding type rmsd covalent geometry : bond 0.00471 (41550) covalent geometry : angle 0.76312 (56385) hydrogen bonds : bond 0.04547 ( 1825) hydrogen bonds : angle 4.68423 ( 7401) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1460 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 432 poor density : 1028 time to evaluate : 1.475 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 178 GLN cc_start: 0.9021 (mm-40) cc_final: 0.8736 (mm-40) REVERT: A 261 ASN cc_start: 0.9282 (t0) cc_final: 0.8941 (p0) REVERT: A 289 PHE cc_start: 0.8191 (t80) cc_final: 0.7411 (t80) REVERT: A 290 ILE cc_start: 0.8348 (OUTLIER) cc_final: 0.8112 (pp) REVERT: A 292 MET cc_start: 0.8494 (mtt) cc_final: 0.8137 (mtt) REVERT: A 305 GLU cc_start: 0.8613 (tt0) cc_final: 0.8367 (tt0) REVERT: A 310 ILE cc_start: 0.9588 (OUTLIER) cc_final: 0.9277 (mt) REVERT: A 361 GLU cc_start: 0.8488 (pm20) cc_final: 0.7442 (pm20) REVERT: A 410 ILE cc_start: 0.8858 (OUTLIER) cc_final: 0.8093 (pt) REVERT: A 475 ASP cc_start: 0.8652 (m-30) cc_final: 0.8425 (m-30) REVERT: A 479 ASP cc_start: 0.8385 (t0) cc_final: 0.7875 (t0) REVERT: A 492 LEU cc_start: 0.8180 (OUTLIER) cc_final: 0.7965 (tp) REVERT: A 525 ASP cc_start: 0.7915 (OUTLIER) cc_final: 0.7693 (t0) REVERT: A 549 TRP cc_start: 0.9126 (m100) cc_final: 0.8829 (m100) REVERT: B 178 GLN cc_start: 0.8922 (mm-40) cc_final: 0.8523 (mm-40) REVERT: B 281 LYS cc_start: 0.8889 (ptmm) cc_final: 0.8531 (ptmm) REVERT: B 310 ILE cc_start: 0.9342 (OUTLIER) cc_final: 0.8974 (mt) REVERT: B 318 LEU cc_start: 0.9091 (tt) cc_final: 0.8716 (tt) REVERT: B 319 GLU cc_start: 0.8615 (pt0) cc_final: 0.8406 (pt0) REVERT: B 325 TRP cc_start: 0.9177 (m100) cc_final: 0.8406 (m100) REVERT: B 361 GLU cc_start: 0.8664 (pm20) cc_final: 0.7248 (pm20) REVERT: B 411 ARG cc_start: 0.8324 (OUTLIER) cc_final: 0.7729 (ttm170) REVERT: B 479 ASP cc_start: 0.8321 (t0) cc_final: 0.8043 (t0) REVERT: B 502 LYS cc_start: 0.9320 (mtpp) cc_final: 0.9095 (mtpp) REVERT: B 548 LYS cc_start: 0.9049 (tttt) cc_final: 0.8483 (ttpt) REVERT: C 178 GLN cc_start: 0.8574 (mm-40) cc_final: 0.7730 (mm-40) REVERT: C 285 GLU cc_start: 0.8515 (pp20) cc_final: 0.7846 (pp20) REVERT: C 289 PHE cc_start: 0.7787 (OUTLIER) cc_final: 0.7521 (t80) REVERT: C 347 LEU cc_start: 0.4212 (OUTLIER) cc_final: 0.3688 (mt) REVERT: C 376 GLN cc_start: 0.8720 (OUTLIER) cc_final: 0.8240 (mp10) REVERT: C 477 ASN cc_start: 0.9220 (t0) cc_final: 0.9017 (t0) REVERT: C 479 ASP cc_start: 0.8502 (t0) cc_final: 0.8137 (t0) REVERT: D 178 GLN cc_start: 0.8498 (mm-40) cc_final: 0.7959 (mm-40) REVERT: D 213 ARG cc_start: 0.8970 (OUTLIER) cc_final: 0.8259 (ptp90) REVERT: D 289 PHE cc_start: 0.7841 (OUTLIER) cc_final: 0.6965 (t80) REVERT: D 292 MET cc_start: 0.8401 (OUTLIER) cc_final: 0.8125 (tpp) REVERT: D 410 ILE cc_start: 0.9053 (OUTLIER) cc_final: 0.8480 (pt) REVERT: D 411 ARG cc_start: 0.8139 (OUTLIER) cc_final: 0.7627 (ptp90) REVERT: D 453 THR cc_start: 0.9394 (m) cc_final: 0.9156 (p) REVERT: D 483 SER cc_start: 0.9482 (p) cc_final: 0.9228 (p) REVERT: D 554 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8738 (tt) REVERT: E 178 GLN cc_start: 0.8913 (mm-40) cc_final: 0.8301 (mm-40) REVERT: E 272 TYR cc_start: 0.8229 (t80) cc_final: 0.7983 (t80) REVERT: E 285 GLU cc_start: 0.8431 (pp20) cc_final: 0.7896 (pp20) REVERT: E 289 PHE cc_start: 0.7558 (OUTLIER) cc_final: 0.7325 (t80) REVERT: E 315 LYS cc_start: 0.8286 (tttm) cc_final: 0.7851 (tttt) REVERT: E 335 LEU cc_start: 0.7314 (OUTLIER) cc_final: 0.7050 (tt) REVERT: E 361 GLU cc_start: 0.8617 (pm20) cc_final: 0.8298 (pm20) REVERT: E 386 ASN cc_start: 0.8174 (p0) cc_final: 0.7518 (p0) REVERT: E 402 GLU cc_start: 0.7581 (pm20) cc_final: 0.7042 (pm20) REVERT: E 410 ILE cc_start: 0.8584 (OUTLIER) cc_final: 0.8041 (pt) REVERT: E 467 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8745 (tt) REVERT: F 178 GLN cc_start: 0.8890 (mm-40) cc_final: 0.8278 (mm-40) REVERT: F 224 ASN cc_start: 0.7719 (t0) cc_final: 0.7301 (p0) REVERT: F 289 PHE cc_start: 0.7889 (OUTLIER) cc_final: 0.7228 (t80) REVERT: F 361 GLU cc_start: 0.8735 (pm20) cc_final: 0.7321 (pm20) REVERT: F 386 ASN cc_start: 0.8343 (p0) cc_final: 0.8048 (p0) REVERT: F 463 HIS cc_start: 0.8650 (OUTLIER) cc_final: 0.5842 (t-90) REVERT: F 502 LYS cc_start: 0.8858 (mttp) cc_final: 0.8559 (mtpp) REVERT: F 514 GLU cc_start: 0.9064 (pp20) cc_final: 0.8406 (pp20) REVERT: F 517 GLU cc_start: 0.8537 (tm-30) cc_final: 0.7620 (pm20) REVERT: F 522 LEU cc_start: 0.9396 (mt) cc_final: 0.9088 (mp) REVERT: F 548 LYS cc_start: 0.9089 (tttp) cc_final: 0.8886 (ttpt) REVERT: F 549 TRP cc_start: 0.9192 (m100) cc_final: 0.8580 (m100) REVERT: G 178 GLN cc_start: 0.8558 (mm-40) cc_final: 0.8122 (mm-40) REVERT: G 193 ARG cc_start: 0.8570 (mtm-85) cc_final: 0.7919 (mtp85) REVERT: G 252 MET cc_start: 0.8219 (ppp) cc_final: 0.7578 (ppp) REVERT: G 289 PHE cc_start: 0.7860 (OUTLIER) cc_final: 0.7494 (t80) REVERT: G 304 VAL cc_start: 0.9772 (OUTLIER) cc_final: 0.9479 (m) REVERT: G 310 ILE cc_start: 0.9657 (OUTLIER) cc_final: 0.9400 (mt) REVERT: G 329 ILE cc_start: 0.7827 (OUTLIER) cc_final: 0.7547 (pt) REVERT: G 372 VAL cc_start: 0.9388 (m) cc_final: 0.8990 (p) REVERT: G 393 LEU cc_start: 0.7688 (OUTLIER) cc_final: 0.7467 (tm) REVERT: G 410 ILE cc_start: 0.8550 (OUTLIER) cc_final: 0.8116 (pt) REVERT: G 540 TRP cc_start: 0.9052 (t60) cc_final: 0.8354 (t60) REVERT: H 178 GLN cc_start: 0.8701 (mm-40) cc_final: 0.8157 (mm-40) REVERT: H 213 ARG cc_start: 0.8542 (ptp-170) cc_final: 0.7786 (ptm160) REVERT: H 272 TYR cc_start: 0.8731 (t80) cc_final: 0.8497 (t80) REVERT: H 310 ILE cc_start: 0.9485 (OUTLIER) cc_final: 0.9127 (mt) REVERT: H 352 PHE cc_start: 0.8680 (p90) cc_final: 0.8041 (p90) REVERT: H 376 GLN cc_start: 0.8819 (OUTLIER) cc_final: 0.8386 (mm-40) REVERT: H 416 PHE cc_start: 0.9335 (m-80) cc_final: 0.8994 (m-10) REVERT: H 517 GLU cc_start: 0.8299 (tm-30) cc_final: 0.7572 (tm-30) REVERT: H 540 TRP cc_start: 0.9036 (t60) cc_final: 0.8561 (t60) REVERT: I 178 GLN cc_start: 0.8729 (mm-40) cc_final: 0.8238 (mm-40) REVERT: I 195 TYR cc_start: 0.8891 (m-10) cc_final: 0.8633 (m-10) REVERT: I 285 GLU cc_start: 0.8742 (pp20) cc_final: 0.8178 (pp20) REVERT: I 290 ILE cc_start: 0.8115 (OUTLIER) cc_final: 0.7872 (pp) REVERT: I 376 GLN cc_start: 0.8783 (OUTLIER) cc_final: 0.7989 (mm-40) REVERT: I 377 GLU cc_start: 0.8617 (pm20) cc_final: 0.8359 (pm20) REVERT: I 411 ARG cc_start: 0.8307 (OUTLIER) cc_final: 0.7978 (ptp90) REVERT: I 430 ASP cc_start: 0.9011 (OUTLIER) cc_final: 0.8769 (t0) REVERT: I 479 ASP cc_start: 0.8780 (t0) cc_final: 0.8056 (t0) REVERT: I 517 GLU cc_start: 0.8481 (OUTLIER) cc_final: 0.8007 (tm-30) REVERT: I 540 TRP cc_start: 0.9197 (t60) cc_final: 0.8444 (t60) REVERT: J 178 GLN cc_start: 0.8657 (mm-40) cc_final: 0.7872 (mm-40) REVERT: J 207 ILE cc_start: 0.9226 (OUTLIER) cc_final: 0.8987 (mm) REVERT: J 261 ASN cc_start: 0.9181 (t0) cc_final: 0.8834 (p0) REVERT: J 291 GLU cc_start: 0.8814 (tm-30) cc_final: 0.8354 (tm-30) REVERT: J 361 GLU cc_start: 0.8751 (pm20) cc_final: 0.7800 (pm20) REVERT: J 463 HIS cc_start: 0.8916 (OUTLIER) cc_final: 0.7684 (t-90) REVERT: J 479 ASP cc_start: 0.8957 (t0) cc_final: 0.8333 (t0) REVERT: J 502 LYS cc_start: 0.8842 (mttp) cc_final: 0.8435 (mtpp) REVERT: K 192 ASP cc_start: 0.8713 (m-30) cc_final: 0.8211 (m-30) REVERT: K 193 ARG cc_start: 0.8265 (mtm-85) cc_final: 0.7784 (mtp85) REVERT: K 209 THR cc_start: 0.8975 (OUTLIER) cc_final: 0.8670 (p) REVERT: K 361 GLU cc_start: 0.8883 (pm20) cc_final: 0.7965 (pm20) REVERT: K 377 GLU cc_start: 0.8542 (pm20) cc_final: 0.7658 (mp0) REVERT: K 423 GLU cc_start: 0.8679 (tt0) cc_final: 0.7750 (tt0) REVERT: K 479 ASP cc_start: 0.8576 (t70) cc_final: 0.8231 (t0) REVERT: K 532 ASN cc_start: 0.9149 (m-40) cc_final: 0.8807 (t0) REVERT: L 252 MET cc_start: 0.8282 (ppp) cc_final: 0.7916 (ppp) REVERT: L 289 PHE cc_start: 0.8067 (OUTLIER) cc_final: 0.7828 (t80) REVERT: L 310 ILE cc_start: 0.9601 (OUTLIER) cc_final: 0.9010 (mt) REVERT: L 361 GLU cc_start: 0.8397 (pm20) cc_final: 0.7129 (pm20) REVERT: L 410 ILE cc_start: 0.8552 (OUTLIER) cc_final: 0.7784 (pt) REVERT: L 514 GLU cc_start: 0.8931 (pp20) cc_final: 0.8699 (pp20) REVERT: L 528 GLU cc_start: 0.8619 (tp30) cc_final: 0.8310 (mm-30) REVERT: L 548 LYS cc_start: 0.9349 (OUTLIER) cc_final: 0.8954 (ttpt) REVERT: M 178 GLN cc_start: 0.8727 (mm-40) cc_final: 0.8043 (mm-40) REVERT: M 212 GLU cc_start: 0.8968 (tp30) cc_final: 0.8562 (tp30) REVERT: M 252 MET cc_start: 0.8347 (ppp) cc_final: 0.8029 (ppp) REVERT: M 318 LEU cc_start: 0.8904 (tt) cc_final: 0.8370 (tt) REVERT: M 361 GLU cc_start: 0.8384 (pm20) cc_final: 0.6726 (pm20) REVERT: M 373 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8490 (tt) REVERT: M 376 GLN cc_start: 0.8721 (OUTLIER) cc_final: 0.8153 (mp-120) REVERT: M 410 ILE cc_start: 0.8833 (OUTLIER) cc_final: 0.8126 (pt) REVERT: M 479 ASP cc_start: 0.8549 (t0) cc_final: 0.7772 (t0) REVERT: M 517 GLU cc_start: 0.8074 (tm-30) cc_final: 0.7371 (tm-30) REVERT: N 178 GLN cc_start: 0.8695 (mm-40) cc_final: 0.7396 (mm-40) REVERT: N 207 ILE cc_start: 0.9062 (OUTLIER) cc_final: 0.8750 (mm) REVERT: N 266 ASN cc_start: 0.9110 (t0) cc_final: 0.8849 (t0) REVERT: N 276 ASN cc_start: 0.8897 (t0) cc_final: 0.8687 (t0) REVERT: N 289 PHE cc_start: 0.7619 (OUTLIER) cc_final: 0.7352 (t80) REVERT: N 361 GLU cc_start: 0.8584 (pm20) cc_final: 0.7766 (pm20) REVERT: N 413 LEU cc_start: 0.9462 (OUTLIER) cc_final: 0.9040 (tm) REVERT: N 423 GLU cc_start: 0.8711 (tt0) cc_final: 0.8337 (tt0) REVERT: N 452 ARG cc_start: 0.7847 (mtp-110) cc_final: 0.7529 (ttt90) REVERT: N 479 ASP cc_start: 0.8742 (t0) cc_final: 0.8242 (t0) REVERT: N 514 GLU cc_start: 0.9042 (OUTLIER) cc_final: 0.8781 (pt0) REVERT: N 525 ASP cc_start: 0.8521 (OUTLIER) cc_final: 0.8169 (m-30) REVERT: N 532 ASN cc_start: 0.8981 (m-40) cc_final: 0.8235 (t0) REVERT: N 556 ARG cc_start: 0.7106 (mmm160) cc_final: 0.6468 (mmp80) REVERT: O 178 GLN cc_start: 0.8697 (mm-40) cc_final: 0.8327 (mm-40) REVERT: O 224 ASN cc_start: 0.8225 (t0) cc_final: 0.7993 (p0) REVERT: O 266 ASN cc_start: 0.9035 (t0) cc_final: 0.8777 (t0) REVERT: O 267 ILE cc_start: 0.8572 (mm) cc_final: 0.8316 (mm) REVERT: O 281 LYS cc_start: 0.9024 (ptmm) cc_final: 0.8720 (ptmm) REVERT: O 289 PHE cc_start: 0.8267 (t80) cc_final: 0.7954 (t80) REVERT: O 326 SER cc_start: 0.8813 (OUTLIER) cc_final: 0.8196 (p) REVERT: O 376 GLN cc_start: 0.8580 (OUTLIER) cc_final: 0.7077 (mp10) REVERT: O 432 ASN cc_start: 0.8346 (OUTLIER) cc_final: 0.8110 (p0) REVERT: O 522 LEU cc_start: 0.9468 (mp) cc_final: 0.9161 (mt) outliers start: 432 outliers final: 310 residues processed: 1331 average time/residue: 0.2133 time to fit residues: 491.9981 Evaluate side-chains 1368 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 363 poor density : 1005 time to evaluate : 1.528 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 328 SER Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 388 THR Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 410 ILE Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 430 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 508 VAL Chi-restraints excluded: chain A residue 514 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 525 ASP Chi-restraints excluded: chain A residue 554 LEU Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 411 ARG Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 507 VAL Chi-restraints excluded: chain B residue 517 GLU Chi-restraints excluded: chain B residue 533 ILE Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 289 PHE Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 347 LEU Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 376 GLN Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 428 ILE Chi-restraints excluded: chain C residue 429 GLU Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 518 ILE Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 289 PHE Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 292 MET Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 411 ARG Chi-restraints excluded: chain D residue 429 GLU Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 444 VAL Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 520 ASP Chi-restraints excluded: chain D residue 533 ILE Chi-restraints excluded: chain D residue 548 LYS Chi-restraints excluded: chain D residue 554 LEU Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 269 ILE Chi-restraints excluded: chain E residue 286 GLN Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 289 PHE Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 335 LEU Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 442 THR Chi-restraints excluded: chain E residue 444 VAL Chi-restraints excluded: chain E residue 461 VAL Chi-restraints excluded: chain E residue 467 LEU Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 490 LEU Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 507 VAL Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 533 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 289 PHE Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 450 VAL Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 463 HIS Chi-restraints excluded: chain F residue 473 THR Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 529 SER Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 269 ILE Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 289 PHE Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 305 GLU Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 388 THR Chi-restraints excluded: chain G residue 393 LEU Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 444 VAL Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 466 SER Chi-restraints excluded: chain G residue 473 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 510 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 529 SER Chi-restraints excluded: chain H residue 203 VAL Chi-restraints excluded: chain H residue 252 MET Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 294 VAL Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 323 THR Chi-restraints excluded: chain H residue 326 SER Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 356 VAL Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 374 LEU Chi-restraints excluded: chain H residue 376 GLN Chi-restraints excluded: chain H residue 377 GLU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 444 VAL Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 326 SER Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 366 THR Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 429 GLU Chi-restraints excluded: chain I residue 430 ASP Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 461 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 507 VAL Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain I residue 529 SER Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 207 ILE Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 377 GLU Chi-restraints excluded: chain J residue 402 GLU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 463 HIS Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 473 THR Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain J residue 522 LEU Chi-restraints excluded: chain J residue 529 SER Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 319 GLU Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 505 SER Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 522 LEU Chi-restraints excluded: chain L residue 211 ILE Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 289 PHE Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 310 ILE Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 402 GLU Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 548 LYS Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 373 LEU Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 453 THR Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 507 VAL Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain M residue 529 SER Chi-restraints excluded: chain N residue 207 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 289 PHE Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 326 SER Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 347 LEU Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 514 GLU Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 SER Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 548 LYS Chi-restraints excluded: chain N residue 550 VAL Chi-restraints excluded: chain O residue 202 MET Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain O residue 252 MET Chi-restraints excluded: chain O residue 269 ILE Chi-restraints excluded: chain O residue 270 VAL Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 326 SER Chi-restraints excluded: chain O residue 329 ILE Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 376 GLN Chi-restraints excluded: chain O residue 377 GLU Chi-restraints excluded: chain O residue 432 ASN Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 482 GLN Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 282 optimal weight: 0.0170 chunk 431 optimal weight: 1.9990 chunk 196 optimal weight: 0.6980 chunk 84 optimal weight: 7.9990 chunk 444 optimal weight: 2.9990 chunk 226 optimal weight: 2.9990 chunk 261 optimal weight: 3.9990 chunk 144 optimal weight: 0.9980 chunk 178 optimal weight: 1.9990 chunk 355 optimal weight: 0.8980 chunk 279 optimal weight: 0.0970 overall best weight: 0.5416 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 421 GLN ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 463 HIS ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 378 ASN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 378 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** K 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 432 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3895 r_free = 0.3895 target = 0.167468 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.126233 restraints weight = 52621.266| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3466 r_free = 0.3466 target = 0.130901 restraints weight = 30303.486| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.133914 restraints weight = 21959.767| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 50)----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.135764 restraints weight = 18172.368| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3534 r_free = 0.3534 target = 0.136709 restraints weight = 16230.079| |-----------------------------------------------------------------------------| r_work (final): 0.3108 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.5576 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.105 41550 Z= 0.133 Angle : 0.731 11.936 56385 Z= 0.357 Chirality : 0.047 0.245 6750 Planarity : 0.005 0.063 7260 Dihedral : 5.632 49.974 5749 Min Nonbonded Distance : 2.323 Molprobity Statistics. All-atom Clashscore : 8.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.46 % Favored : 95.54 % Rotamer: Outliers : 8.64 % Allowed : 26.36 % Favored : 65.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.17 (0.11), residues: 5310 helix: -1.40 (0.21), residues: 645 sheet: -0.88 (0.10), residues: 2460 loop : -1.99 (0.12), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 193 TYR 0.020 0.001 TYR O 272 PHE 0.020 0.002 PHE G 289 TRP 0.015 0.001 TRP C 540 HIS 0.007 0.001 HIS F 463 Details of bonding type rmsd covalent geometry : bond 0.00317 (41550) covalent geometry : angle 0.73059 (56385) hydrogen bonds : bond 0.03983 ( 1825) hydrogen bonds : angle 4.47286 ( 7401) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1465 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 390 poor density : 1075 time to evaluate : 1.525 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 178 GLN cc_start: 0.8894 (mm-40) cc_final: 0.8623 (mm-40) REVERT: A 218 GLU cc_start: 0.8812 (tt0) cc_final: 0.8610 (tt0) REVERT: A 261 ASN cc_start: 0.9294 (t0) cc_final: 0.8969 (p0) REVERT: A 289 PHE cc_start: 0.7944 (t80) cc_final: 0.7238 (t80) REVERT: A 292 MET cc_start: 0.8307 (mtt) cc_final: 0.7932 (mtt) REVERT: A 305 GLU cc_start: 0.8752 (tt0) cc_final: 0.8478 (tt0) REVERT: A 328 SER cc_start: 0.8020 (OUTLIER) cc_final: 0.7779 (p) REVERT: A 361 GLU cc_start: 0.8532 (pm20) cc_final: 0.7361 (pm20) REVERT: A 410 ILE cc_start: 0.8507 (OUTLIER) cc_final: 0.7796 (pt) REVERT: A 475 ASP cc_start: 0.8578 (m-30) cc_final: 0.8306 (m-30) REVERT: A 479 ASP cc_start: 0.8422 (t0) cc_final: 0.7884 (t0) REVERT: A 490 LEU cc_start: 0.8579 (OUTLIER) cc_final: 0.8355 (pp) REVERT: A 514 GLU cc_start: 0.9074 (OUTLIER) cc_final: 0.8486 (pt0) REVERT: A 549 TRP cc_start: 0.9136 (m100) cc_final: 0.8820 (m100) REVERT: B 178 GLN cc_start: 0.8889 (mm-40) cc_final: 0.8440 (mm-40) REVERT: B 281 LYS cc_start: 0.8997 (ptmm) cc_final: 0.8519 (ptmm) REVERT: B 309 TRP cc_start: 0.8703 (m100) cc_final: 0.8264 (m100) REVERT: B 310 ILE cc_start: 0.9076 (OUTLIER) cc_final: 0.8698 (mt) REVERT: B 318 LEU cc_start: 0.8970 (tt) cc_final: 0.8594 (tt) REVERT: B 319 GLU cc_start: 0.8511 (pt0) cc_final: 0.8311 (pt0) REVERT: B 325 TRP cc_start: 0.9060 (m100) cc_final: 0.8359 (m100) REVERT: B 361 GLU cc_start: 0.8594 (pm20) cc_final: 0.7028 (pm20) REVERT: B 411 ARG cc_start: 0.8061 (OUTLIER) cc_final: 0.7564 (ttm170) REVERT: B 479 ASP cc_start: 0.8325 (t0) cc_final: 0.7827 (t0) REVERT: B 490 LEU cc_start: 0.8384 (OUTLIER) cc_final: 0.8109 (pp) REVERT: B 502 LYS cc_start: 0.9268 (mtpp) cc_final: 0.9019 (mtpp) REVERT: B 548 LYS cc_start: 0.9033 (tttt) cc_final: 0.8466 (ttpt) REVERT: B 555 ASP cc_start: 0.7883 (m-30) cc_final: 0.7496 (t0) REVERT: C 178 GLN cc_start: 0.8612 (mm-40) cc_final: 0.7742 (mm-40) REVERT: C 285 GLU cc_start: 0.8567 (pp20) cc_final: 0.7950 (pp20) REVERT: C 289 PHE cc_start: 0.7652 (OUTLIER) cc_final: 0.7158 (t80) REVERT: C 347 LEU cc_start: 0.4190 (OUTLIER) cc_final: 0.3760 (mt) REVERT: C 376 GLN cc_start: 0.8714 (OUTLIER) cc_final: 0.8193 (mp10) REVERT: C 479 ASP cc_start: 0.8438 (t0) cc_final: 0.8076 (t0) REVERT: D 188 THR cc_start: 0.9541 (t) cc_final: 0.9276 (m) REVERT: D 213 ARG cc_start: 0.8859 (OUTLIER) cc_final: 0.8166 (ptp90) REVERT: D 281 LYS cc_start: 0.9251 (ptmm) cc_final: 0.9037 (ptmm) REVERT: D 289 PHE cc_start: 0.7804 (OUTLIER) cc_final: 0.7234 (t80) REVERT: D 364 GLN cc_start: 0.8602 (tt0) cc_final: 0.8370 (tt0) REVERT: D 410 ILE cc_start: 0.8791 (OUTLIER) cc_final: 0.8273 (pt) REVERT: D 411 ARG cc_start: 0.7975 (OUTLIER) cc_final: 0.7359 (ttm170) REVERT: D 483 SER cc_start: 0.9375 (p) cc_final: 0.9116 (p) REVERT: D 540 TRP cc_start: 0.9363 (t60) cc_final: 0.9121 (t60) REVERT: E 178 GLN cc_start: 0.8854 (mm-40) cc_final: 0.8378 (mm-40) REVERT: E 272 TYR cc_start: 0.7995 (t80) cc_final: 0.7569 (t80) REVERT: E 281 LYS cc_start: 0.9386 (ptmm) cc_final: 0.9177 (ptmm) REVERT: E 285 GLU cc_start: 0.8375 (pp20) cc_final: 0.7783 (pp20) REVERT: E 289 PHE cc_start: 0.7564 (OUTLIER) cc_final: 0.7229 (t80) REVERT: E 292 MET cc_start: 0.8729 (OUTLIER) cc_final: 0.8481 (mtt) REVERT: E 361 GLU cc_start: 0.8685 (pm20) cc_final: 0.8256 (pm20) REVERT: E 386 ASN cc_start: 0.7421 (p0) cc_final: 0.6874 (p0) REVERT: E 402 GLU cc_start: 0.7641 (pm20) cc_final: 0.7065 (pm20) REVERT: E 410 ILE cc_start: 0.8321 (OUTLIER) cc_final: 0.7755 (pt) REVERT: E 467 LEU cc_start: 0.9061 (OUTLIER) cc_final: 0.8669 (tt) REVERT: E 540 TRP cc_start: 0.9043 (t60) cc_final: 0.8030 (t60) REVERT: F 178 GLN cc_start: 0.8792 (mm-40) cc_final: 0.8044 (mm-40) REVERT: F 266 ASN cc_start: 0.8908 (t0) cc_final: 0.8328 (t0) REVERT: F 289 PHE cc_start: 0.7833 (OUTLIER) cc_final: 0.7054 (t80) REVERT: F 361 GLU cc_start: 0.8763 (pm20) cc_final: 0.7224 (pm20) REVERT: F 386 ASN cc_start: 0.7513 (p0) cc_final: 0.7266 (p0) REVERT: F 502 LYS cc_start: 0.8736 (mttp) cc_final: 0.8379 (mtpp) REVERT: F 517 GLU cc_start: 0.8522 (tm-30) cc_final: 0.7636 (tm-30) REVERT: F 522 LEU cc_start: 0.9368 (mt) cc_final: 0.9165 (mt) REVERT: F 548 LYS cc_start: 0.9059 (tttp) cc_final: 0.8754 (ttpt) REVERT: F 549 TRP cc_start: 0.9175 (m100) cc_final: 0.8572 (m100) REVERT: G 178 GLN cc_start: 0.8512 (mm-40) cc_final: 0.7943 (mm-40) REVERT: G 193 ARG cc_start: 0.8554 (mtm-85) cc_final: 0.7782 (mtp85) REVERT: G 252 MET cc_start: 0.8281 (ppp) cc_final: 0.7794 (ppp) REVERT: G 289 PHE cc_start: 0.7698 (OUTLIER) cc_final: 0.7214 (t80) REVERT: G 292 MET cc_start: 0.8516 (tpp) cc_final: 0.8098 (tpp) REVERT: G 304 VAL cc_start: 0.9719 (OUTLIER) cc_final: 0.9407 (m) REVERT: G 310 ILE cc_start: 0.9485 (OUTLIER) cc_final: 0.9188 (mt) REVERT: G 329 ILE cc_start: 0.7477 (OUTLIER) cc_final: 0.7260 (pt) REVERT: G 372 VAL cc_start: 0.9311 (m) cc_final: 0.8952 (p) REVERT: G 376 GLN cc_start: 0.8649 (OUTLIER) cc_final: 0.7420 (mp-120) REVERT: G 410 ILE cc_start: 0.8334 (OUTLIER) cc_final: 0.7926 (pt) REVERT: G 490 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7808 (pp) REVERT: G 540 TRP cc_start: 0.9047 (t60) cc_final: 0.8322 (t60) REVERT: H 178 GLN cc_start: 0.8728 (mm-40) cc_final: 0.8056 (mm-40) REVERT: H 222 LEU cc_start: 0.6781 (pp) cc_final: 0.6498 (pp) REVERT: H 272 TYR cc_start: 0.8408 (t80) cc_final: 0.7921 (t80) REVERT: H 310 ILE cc_start: 0.9302 (OUTLIER) cc_final: 0.8989 (mt) REVERT: H 352 PHE cc_start: 0.8527 (p90) cc_final: 0.7974 (p90) REVERT: H 376 GLN cc_start: 0.8651 (OUTLIER) cc_final: 0.8337 (mm-40) REVERT: H 402 GLU cc_start: 0.8355 (pm20) cc_final: 0.7619 (pm20) REVERT: H 416 PHE cc_start: 0.9290 (m-80) cc_final: 0.8952 (m-10) REVERT: H 492 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8736 (tp) REVERT: H 514 GLU cc_start: 0.9012 (pp20) cc_final: 0.8546 (pt0) REVERT: H 517 GLU cc_start: 0.8209 (tm-30) cc_final: 0.7487 (tm-30) REVERT: H 540 TRP cc_start: 0.8980 (t60) cc_final: 0.8463 (t60) REVERT: I 178 GLN cc_start: 0.8738 (mm-40) cc_final: 0.8380 (mm-40) REVERT: I 195 TYR cc_start: 0.8740 (m-10) cc_final: 0.8506 (m-10) REVERT: I 285 GLU cc_start: 0.8655 (pp20) cc_final: 0.8006 (pp20) REVERT: I 376 GLN cc_start: 0.8773 (OUTLIER) cc_final: 0.7905 (mm-40) REVERT: I 377 GLU cc_start: 0.8667 (pm20) cc_final: 0.8357 (pm20) REVERT: I 410 ILE cc_start: 0.8533 (OUTLIER) cc_final: 0.7957 (pt) REVERT: I 411 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7801 (ptp90) REVERT: I 421 GLN cc_start: 0.8764 (OUTLIER) cc_final: 0.8288 (mt0) REVERT: I 479 ASP cc_start: 0.8662 (t0) cc_final: 0.7893 (t0) REVERT: I 517 GLU cc_start: 0.8520 (OUTLIER) cc_final: 0.7838 (tm-30) REVERT: I 540 TRP cc_start: 0.9199 (t60) cc_final: 0.8383 (t60) REVERT: J 178 GLN cc_start: 0.8623 (mm-40) cc_final: 0.7790 (mm-40) REVERT: J 207 ILE cc_start: 0.9202 (OUTLIER) cc_final: 0.8936 (mm) REVERT: J 261 ASN cc_start: 0.9173 (t0) cc_final: 0.8782 (p0) REVERT: J 318 LEU cc_start: 0.8869 (tt) cc_final: 0.8239 (tt) REVERT: J 361 GLU cc_start: 0.8715 (pm20) cc_final: 0.8315 (pm20) REVERT: J 424 MET cc_start: 0.8956 (OUTLIER) cc_final: 0.8747 (ptm) REVERT: J 479 ASP cc_start: 0.8809 (t0) cc_final: 0.8143 (t0) REVERT: J 502 LYS cc_start: 0.8687 (mttp) cc_final: 0.8275 (mtpp) REVERT: J 549 TRP cc_start: 0.9341 (m100) cc_final: 0.8928 (m100) REVERT: K 192 ASP cc_start: 0.8789 (m-30) cc_final: 0.8385 (m-30) REVERT: K 193 ARG cc_start: 0.8119 (mtm-85) cc_final: 0.7650 (mtp85) REVERT: K 209 THR cc_start: 0.8605 (OUTLIER) cc_final: 0.8330 (p) REVERT: K 220 GLN cc_start: 0.8620 (tp-100) cc_final: 0.8354 (tp40) REVERT: K 292 MET cc_start: 0.8423 (mtt) cc_final: 0.8173 (mtt) REVERT: K 361 GLU cc_start: 0.8857 (pm20) cc_final: 0.7789 (pm20) REVERT: K 377 GLU cc_start: 0.8645 (OUTLIER) cc_final: 0.7825 (mp0) REVERT: K 386 ASN cc_start: 0.8009 (p0) cc_final: 0.7750 (p0) REVERT: K 479 ASP cc_start: 0.8460 (t70) cc_final: 0.8137 (t0) REVERT: K 490 LEU cc_start: 0.7917 (OUTLIER) cc_final: 0.7610 (pp) REVERT: K 532 ASN cc_start: 0.9056 (m-40) cc_final: 0.8642 (t0) REVERT: L 178 GLN cc_start: 0.8348 (mm-40) cc_final: 0.7665 (mm-40) REVERT: L 252 MET cc_start: 0.8275 (ppp) cc_final: 0.7988 (ppp) REVERT: L 289 PHE cc_start: 0.8185 (OUTLIER) cc_final: 0.7743 (t80) REVERT: L 292 MET cc_start: 0.8252 (ttm) cc_final: 0.7799 (mtt) REVERT: L 310 ILE cc_start: 0.9408 (OUTLIER) cc_final: 0.8777 (mt) REVERT: L 361 GLU cc_start: 0.8381 (pm20) cc_final: 0.6994 (pm20) REVERT: L 410 ILE cc_start: 0.8256 (OUTLIER) cc_final: 0.7555 (pt) REVERT: L 422 ILE cc_start: 0.9000 (mm) cc_final: 0.8776 (mm) REVERT: L 514 GLU cc_start: 0.8842 (pp20) cc_final: 0.8530 (pp20) REVERT: L 528 GLU cc_start: 0.8623 (tp30) cc_final: 0.8272 (mm-30) REVERT: M 212 GLU cc_start: 0.8930 (tp30) cc_final: 0.8470 (tp30) REVERT: M 252 MET cc_start: 0.8292 (ppp) cc_final: 0.7675 (ppp) REVERT: M 281 LYS cc_start: 0.9405 (tmmt) cc_final: 0.9038 (ttpt) REVERT: M 318 LEU cc_start: 0.8891 (tt) cc_final: 0.8497 (tt) REVERT: M 361 GLU cc_start: 0.8380 (pm20) cc_final: 0.6470 (pm20) REVERT: M 373 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.8257 (tt) REVERT: M 376 GLN cc_start: 0.8531 (OUTLIER) cc_final: 0.7935 (mp-120) REVERT: M 378 ASN cc_start: 0.8525 (m-40) cc_final: 0.8301 (m-40) REVERT: M 386 ASN cc_start: 0.9033 (p0) cc_final: 0.8642 (p0) REVERT: M 410 ILE cc_start: 0.8617 (OUTLIER) cc_final: 0.7931 (pt) REVERT: M 479 ASP cc_start: 0.8398 (t0) cc_final: 0.7954 (t0) REVERT: M 517 GLU cc_start: 0.8216 (tm-30) cc_final: 0.7328 (tm-30) REVERT: N 178 GLN cc_start: 0.8609 (mm-40) cc_final: 0.7217 (mm-40) REVERT: N 207 ILE cc_start: 0.8777 (OUTLIER) cc_final: 0.8453 (mm) REVERT: N 266 ASN cc_start: 0.9094 (t0) cc_final: 0.8861 (t0) REVERT: N 276 ASN cc_start: 0.8892 (t0) cc_final: 0.8593 (t0) REVERT: N 281 LYS cc_start: 0.9106 (ptmm) cc_final: 0.8845 (ptmm) REVERT: N 285 GLU cc_start: 0.8380 (pp20) cc_final: 0.8050 (pp20) REVERT: N 289 PHE cc_start: 0.7588 (OUTLIER) cc_final: 0.7217 (t80) REVERT: N 361 GLU cc_start: 0.8449 (pm20) cc_final: 0.7445 (pm20) REVERT: N 376 GLN cc_start: 0.9376 (mm110) cc_final: 0.9114 (mp10) REVERT: N 386 ASN cc_start: 0.7441 (p0) cc_final: 0.7226 (p0) REVERT: N 409 MET cc_start: 0.8603 (tmm) cc_final: 0.8011 (tmm) REVERT: N 413 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.9009 (tm) REVERT: N 452 ARG cc_start: 0.7921 (mtp-110) cc_final: 0.7432 (ttt90) REVERT: N 514 GLU cc_start: 0.8988 (OUTLIER) cc_final: 0.8743 (pt0) REVERT: N 525 ASP cc_start: 0.8205 (OUTLIER) cc_final: 0.7825 (m-30) REVERT: N 532 ASN cc_start: 0.8947 (m-40) cc_final: 0.8235 (t0) REVERT: N 548 LYS cc_start: 0.9238 (OUTLIER) cc_final: 0.8568 (ttpp) REVERT: N 556 ARG cc_start: 0.7217 (mmm160) cc_final: 0.6612 (mmp80) REVERT: O 178 GLN cc_start: 0.8630 (mm-40) cc_final: 0.8236 (mm-40) REVERT: O 224 ASN cc_start: 0.8182 (t0) cc_final: 0.7885 (p0) REVERT: O 266 ASN cc_start: 0.9032 (t0) cc_final: 0.8762 (t0) REVERT: O 267 ILE cc_start: 0.8546 (mm) cc_final: 0.8287 (mm) REVERT: O 289 PHE cc_start: 0.8216 (t80) cc_final: 0.7931 (t80) REVERT: O 326 SER cc_start: 0.8700 (OUTLIER) cc_final: 0.8116 (p) REVERT: O 376 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.6798 (mp10) REVERT: O 432 ASN cc_start: 0.8038 (OUTLIER) cc_final: 0.7828 (p0) REVERT: O 522 LEU cc_start: 0.9486 (mp) cc_final: 0.9234 (mt) outliers start: 390 outliers final: 283 residues processed: 1331 average time/residue: 0.2151 time to fit residues: 496.8681 Evaluate side-chains 1366 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 337 poor density : 1029 time to evaluate : 1.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 328 SER Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 410 ILE Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 490 LEU Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 514 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 411 ARG Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 490 LEU Chi-restraints excluded: chain C residue 219 GLU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 289 PHE Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 347 LEU Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 376 GLN Chi-restraints excluded: chain C residue 378 ASN Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 428 ILE Chi-restraints excluded: chain C residue 429 GLU Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 458 ILE Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 518 ILE Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 219 GLU Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 289 PHE Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 411 ARG Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 520 ASP Chi-restraints excluded: chain D residue 527 SER Chi-restraints excluded: chain D residue 548 LYS Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain E residue 269 ILE Chi-restraints excluded: chain E residue 286 GLN Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 289 PHE Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 377 GLU Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 442 THR Chi-restraints excluded: chain E residue 444 VAL Chi-restraints excluded: chain E residue 461 VAL Chi-restraints excluded: chain E residue 467 LEU Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 490 LEU Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 289 PHE Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 450 VAL Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 529 SER Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 289 PHE Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 376 GLN Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 450 VAL Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 466 SER Chi-restraints excluded: chain G residue 473 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 490 LEU Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 510 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 529 SER Chi-restraints excluded: chain H residue 203 VAL Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 275 THR Chi-restraints excluded: chain H residue 287 VAL Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 356 VAL Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 376 GLN Chi-restraints excluded: chain H residue 377 GLU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 444 VAL Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 410 ILE Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 421 GLN Chi-restraints excluded: chain I residue 429 GLU Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 461 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 507 VAL Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain I residue 518 ILE Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 207 ILE Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 226 VAL Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 377 GLU Chi-restraints excluded: chain J residue 402 GLU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 473 THR Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain J residue 529 SER Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 319 GLU Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 377 GLU Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 490 LEU Chi-restraints excluded: chain K residue 505 SER Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 522 LEU Chi-restraints excluded: chain L residue 219 GLU Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 289 PHE Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 310 ILE Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 402 GLU Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 548 LYS Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 373 LEU Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 453 THR Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 507 VAL Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain M residue 522 LEU Chi-restraints excluded: chain M residue 529 SER Chi-restraints excluded: chain N residue 207 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 289 PHE Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 326 SER Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 347 LEU Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 514 GLU Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 SER Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 548 LYS Chi-restraints excluded: chain N residue 550 VAL Chi-restraints excluded: chain O residue 202 MET Chi-restraints excluded: chain O residue 219 GLU Chi-restraints excluded: chain O residue 252 MET Chi-restraints excluded: chain O residue 270 VAL Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 326 SER Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 376 GLN Chi-restraints excluded: chain O residue 377 GLU Chi-restraints excluded: chain O residue 402 GLU Chi-restraints excluded: chain O residue 432 ASN Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 335 optimal weight: 1.9990 chunk 499 optimal weight: 0.8980 chunk 81 optimal weight: 1.9990 chunk 350 optimal weight: 2.9990 chunk 318 optimal weight: 0.8980 chunk 300 optimal weight: 2.9990 chunk 462 optimal weight: 1.9990 chunk 180 optimal weight: 1.9990 chunk 91 optimal weight: 0.6980 chunk 369 optimal weight: 0.0070 chunk 124 optimal weight: 4.9990 overall best weight: 0.9000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 378 ASN A 421 GLN A 463 HIS ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 463 HIS ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 463 HIS ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 216 GLN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 463 HIS ** J 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** K 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS M 266 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 463 HIS ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 432 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.164819 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3377 r_free = 0.3377 target = 0.123678 restraints weight = 52873.529| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3435 r_free = 0.3435 target = 0.128298 restraints weight = 30532.961| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.131268 restraints weight = 22181.823| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 48)----------------| | r_work = 0.3493 r_free = 0.3493 target = 0.133083 restraints weight = 18403.876| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3506 r_free = 0.3506 target = 0.134178 restraints weight = 16463.118| |-----------------------------------------------------------------------------| r_work (final): 0.3077 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8240 moved from start: 0.5628 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.118 41550 Z= 0.165 Angle : 0.757 12.712 56385 Z= 0.373 Chirality : 0.047 0.225 6750 Planarity : 0.005 0.066 7260 Dihedral : 5.576 50.197 5741 Min Nonbonded Distance : 2.276 Molprobity Statistics. All-atom Clashscore : 9.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 8.66 % Allowed : 26.64 % Favored : 64.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -2.10 (0.11), residues: 5310 helix: -1.33 (0.21), residues: 645 sheet: -0.84 (0.10), residues: 2460 loop : -1.94 (0.12), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 193 TYR 0.024 0.002 TYR G 406 PHE 0.023 0.002 PHE G 289 TRP 0.014 0.001 TRP B 540 HIS 0.006 0.001 HIS H 463 Details of bonding type rmsd covalent geometry : bond 0.00401 (41550) covalent geometry : angle 0.75743 (56385) hydrogen bonds : bond 0.04236 ( 1825) hydrogen bonds : angle 4.52570 ( 7401) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1416 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 391 poor density : 1025 time to evaluate : 1.496 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 178 GLN cc_start: 0.8936 (mm-40) cc_final: 0.8606 (mm-40) REVERT: A 261 ASN cc_start: 0.9215 (t0) cc_final: 0.8934 (p0) REVERT: A 289 PHE cc_start: 0.8020 (t80) cc_final: 0.7282 (t80) REVERT: A 292 MET cc_start: 0.8424 (mtt) cc_final: 0.8034 (mtt) REVERT: A 306 LEU cc_start: 0.8479 (tt) cc_final: 0.8127 (mm) REVERT: A 328 SER cc_start: 0.8140 (OUTLIER) cc_final: 0.7918 (p) REVERT: A 361 GLU cc_start: 0.8544 (pm20) cc_final: 0.7446 (pm20) REVERT: A 410 ILE cc_start: 0.8582 (OUTLIER) cc_final: 0.7836 (pt) REVERT: A 475 ASP cc_start: 0.8607 (m-30) cc_final: 0.8347 (m-30) REVERT: A 479 ASP cc_start: 0.8493 (t0) cc_final: 0.7945 (t0) REVERT: A 486 PHE cc_start: 0.7590 (OUTLIER) cc_final: 0.7086 (m-10) REVERT: A 490 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8355 (pp) REVERT: A 549 TRP cc_start: 0.9145 (m100) cc_final: 0.8817 (m100) REVERT: B 178 GLN cc_start: 0.8855 (mm-40) cc_final: 0.8445 (mm-40) REVERT: B 281 LYS cc_start: 0.9008 (ptmm) cc_final: 0.8617 (ptmm) REVERT: B 309 TRP cc_start: 0.8729 (m100) cc_final: 0.8288 (m100) REVERT: B 310 ILE cc_start: 0.9188 (OUTLIER) cc_final: 0.8829 (mt) REVERT: B 318 LEU cc_start: 0.8979 (tt) cc_final: 0.8661 (tt) REVERT: B 319 GLU cc_start: 0.8568 (pt0) cc_final: 0.8348 (pt0) REVERT: B 361 GLU cc_start: 0.8635 (pm20) cc_final: 0.7116 (pm20) REVERT: B 411 ARG cc_start: 0.8204 (OUTLIER) cc_final: 0.7768 (ttm170) REVERT: B 479 ASP cc_start: 0.8395 (t0) cc_final: 0.7875 (t0) REVERT: B 490 LEU cc_start: 0.8322 (OUTLIER) cc_final: 0.8038 (pp) REVERT: B 502 LYS cc_start: 0.9307 (mtpp) cc_final: 0.9051 (mtpp) REVERT: B 548 LYS cc_start: 0.9104 (tttt) cc_final: 0.8556 (ttpt) REVERT: C 178 GLN cc_start: 0.8398 (mm-40) cc_final: 0.7688 (mm-40) REVERT: C 285 GLU cc_start: 0.8550 (pp20) cc_final: 0.7876 (pp20) REVERT: C 289 PHE cc_start: 0.7710 (OUTLIER) cc_final: 0.7321 (t80) REVERT: C 376 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.8200 (mp10) REVERT: C 479 ASP cc_start: 0.8492 (t0) cc_final: 0.8159 (t0) REVERT: D 213 ARG cc_start: 0.9034 (OUTLIER) cc_final: 0.8368 (ptp90) REVERT: D 289 PHE cc_start: 0.7762 (OUTLIER) cc_final: 0.7254 (t80) REVERT: D 364 GLN cc_start: 0.8598 (tt0) cc_final: 0.8373 (tt0) REVERT: D 410 ILE cc_start: 0.8894 (OUTLIER) cc_final: 0.8333 (pt) REVERT: D 411 ARG cc_start: 0.8104 (OUTLIER) cc_final: 0.7544 (ttm170) REVERT: D 483 SER cc_start: 0.9389 (p) cc_final: 0.9119 (p) REVERT: E 178 GLN cc_start: 0.8863 (mm-40) cc_final: 0.8398 (mm-40) REVERT: E 272 TYR cc_start: 0.8090 (t80) cc_final: 0.7526 (t80) REVERT: E 281 LYS cc_start: 0.9396 (ptmm) cc_final: 0.9111 (ptmm) REVERT: E 285 GLU cc_start: 0.8401 (pp20) cc_final: 0.7838 (pp20) REVERT: E 289 PHE cc_start: 0.7609 (OUTLIER) cc_final: 0.7295 (t80) REVERT: E 292 MET cc_start: 0.8696 (OUTLIER) cc_final: 0.8409 (mtt) REVERT: E 315 LYS cc_start: 0.8156 (tttm) cc_final: 0.7577 (ttmt) REVERT: E 361 GLU cc_start: 0.8631 (pm20) cc_final: 0.8240 (pm20) REVERT: E 386 ASN cc_start: 0.7783 (p0) cc_final: 0.7205 (p0) REVERT: E 402 GLU cc_start: 0.7682 (pm20) cc_final: 0.7140 (pm20) REVERT: E 410 ILE cc_start: 0.8412 (OUTLIER) cc_final: 0.7918 (pt) REVERT: E 467 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8677 (tt) REVERT: F 178 GLN cc_start: 0.8822 (mm-40) cc_final: 0.8115 (mm-40) REVERT: F 266 ASN cc_start: 0.8991 (t0) cc_final: 0.8440 (t0) REVERT: F 289 PHE cc_start: 0.7866 (OUTLIER) cc_final: 0.7153 (t80) REVERT: F 361 GLU cc_start: 0.8719 (pm20) cc_final: 0.7255 (pm20) REVERT: F 502 LYS cc_start: 0.8776 (mttp) cc_final: 0.8493 (mtpp) REVERT: F 514 GLU cc_start: 0.8610 (pt0) cc_final: 0.8210 (pt0) REVERT: F 517 GLU cc_start: 0.8596 (tm-30) cc_final: 0.7662 (tm-30) REVERT: F 548 LYS cc_start: 0.9096 (tttp) cc_final: 0.8832 (ttpt) REVERT: F 549 TRP cc_start: 0.9192 (m100) cc_final: 0.8570 (m100) REVERT: G 178 GLN cc_start: 0.8509 (mm-40) cc_final: 0.8013 (mm-40) REVERT: G 193 ARG cc_start: 0.8677 (mtm-85) cc_final: 0.7984 (mtp85) REVERT: G 252 MET cc_start: 0.8316 (ppp) cc_final: 0.7830 (ppp) REVERT: G 289 PHE cc_start: 0.7715 (OUTLIER) cc_final: 0.7259 (t80) REVERT: G 304 VAL cc_start: 0.9749 (OUTLIER) cc_final: 0.9460 (m) REVERT: G 310 ILE cc_start: 0.9552 (OUTLIER) cc_final: 0.9271 (mt) REVERT: G 329 ILE cc_start: 0.7622 (OUTLIER) cc_final: 0.7379 (pt) REVERT: G 372 VAL cc_start: 0.9426 (m) cc_final: 0.9030 (p) REVERT: G 376 GLN cc_start: 0.8744 (OUTLIER) cc_final: 0.7491 (mp-120) REVERT: G 410 ILE cc_start: 0.8426 (OUTLIER) cc_final: 0.8013 (pt) REVERT: G 490 LEU cc_start: 0.8211 (OUTLIER) cc_final: 0.7840 (pp) REVERT: G 540 TRP cc_start: 0.9059 (t60) cc_final: 0.8312 (t60) REVERT: H 178 GLN cc_start: 0.8734 (mm-40) cc_final: 0.8119 (mm-40) REVERT: H 272 TYR cc_start: 0.8481 (t80) cc_final: 0.7987 (t80) REVERT: H 289 PHE cc_start: 0.7856 (OUTLIER) cc_final: 0.7371 (t80) REVERT: H 310 ILE cc_start: 0.9368 (OUTLIER) cc_final: 0.9046 (mt) REVERT: H 352 PHE cc_start: 0.8614 (p90) cc_final: 0.7993 (p90) REVERT: H 376 GLN cc_start: 0.8697 (OUTLIER) cc_final: 0.8354 (mm-40) REVERT: H 416 PHE cc_start: 0.9325 (m-80) cc_final: 0.8997 (m-10) REVERT: H 492 LEU cc_start: 0.9000 (OUTLIER) cc_final: 0.8693 (tp) REVERT: H 514 GLU cc_start: 0.9085 (pp20) cc_final: 0.8627 (pt0) REVERT: H 517 GLU cc_start: 0.8195 (tm-30) cc_final: 0.7468 (tm-30) REVERT: H 540 TRP cc_start: 0.9033 (t60) cc_final: 0.8532 (t60) REVERT: I 178 GLN cc_start: 0.8713 (mm-40) cc_final: 0.8372 (mm-40) REVERT: I 195 TYR cc_start: 0.8816 (m-10) cc_final: 0.8586 (m-10) REVERT: I 285 GLU cc_start: 0.8638 (pp20) cc_final: 0.7986 (pp20) REVERT: I 376 GLN cc_start: 0.8701 (OUTLIER) cc_final: 0.7815 (mm-40) REVERT: I 377 GLU cc_start: 0.8645 (pm20) cc_final: 0.8348 (pm20) REVERT: I 411 ARG cc_start: 0.8163 (OUTLIER) cc_final: 0.7858 (ptp90) REVERT: I 421 GLN cc_start: 0.8792 (OUTLIER) cc_final: 0.8356 (mp10) REVERT: I 430 ASP cc_start: 0.8855 (OUTLIER) cc_final: 0.8456 (t0) REVERT: I 479 ASP cc_start: 0.8688 (t0) cc_final: 0.7957 (t0) REVERT: I 517 GLU cc_start: 0.8475 (OUTLIER) cc_final: 0.7748 (tm-30) REVERT: I 540 TRP cc_start: 0.9212 (t60) cc_final: 0.8353 (t60) REVERT: J 178 GLN cc_start: 0.8863 (mm-40) cc_final: 0.7878 (mm-40) REVERT: J 261 ASN cc_start: 0.9090 (t0) cc_final: 0.8727 (p0) REVERT: J 318 LEU cc_start: 0.8910 (tt) cc_final: 0.8246 (tt) REVERT: J 361 GLU cc_start: 0.8706 (pm20) cc_final: 0.8333 (pm20) REVERT: J 463 HIS cc_start: 0.8710 (OUTLIER) cc_final: 0.7529 (t-90) REVERT: J 479 ASP cc_start: 0.8874 (t0) cc_final: 0.8236 (t0) REVERT: J 502 LYS cc_start: 0.8708 (mttp) cc_final: 0.8336 (mtpp) REVERT: K 192 ASP cc_start: 0.8774 (m-30) cc_final: 0.8315 (m-30) REVERT: K 193 ARG cc_start: 0.8135 (mtm-85) cc_final: 0.7667 (mtp85) REVERT: K 209 THR cc_start: 0.8879 (OUTLIER) cc_final: 0.8575 (p) REVERT: K 292 MET cc_start: 0.8487 (mtt) cc_final: 0.8263 (mtt) REVERT: K 361 GLU cc_start: 0.8871 (pm20) cc_final: 0.7840 (pm20) REVERT: K 377 GLU cc_start: 0.8629 (OUTLIER) cc_final: 0.7779 (mp0) REVERT: K 386 ASN cc_start: 0.8343 (p0) cc_final: 0.8022 (p0) REVERT: K 479 ASP cc_start: 0.8536 (t70) cc_final: 0.8204 (t0) REVERT: K 532 ASN cc_start: 0.9091 (m-40) cc_final: 0.8725 (t0) REVERT: K 554 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.9032 (tp) REVERT: L 178 GLN cc_start: 0.8393 (mm-40) cc_final: 0.7714 (mm-40) REVERT: L 252 MET cc_start: 0.8344 (ppp) cc_final: 0.8051 (ppp) REVERT: L 289 PHE cc_start: 0.8240 (OUTLIER) cc_final: 0.7824 (t80) REVERT: L 292 MET cc_start: 0.8295 (ttm) cc_final: 0.7904 (mtt) REVERT: L 310 ILE cc_start: 0.9451 (OUTLIER) cc_final: 0.8859 (mt) REVERT: L 361 GLU cc_start: 0.8424 (pm20) cc_final: 0.7102 (pm20) REVERT: L 410 ILE cc_start: 0.8380 (OUTLIER) cc_final: 0.7631 (pt) REVERT: L 422 ILE cc_start: 0.9045 (mm) cc_final: 0.8816 (mm) REVERT: L 467 LEU cc_start: 0.9022 (tt) cc_final: 0.8814 (tp) REVERT: L 528 GLU cc_start: 0.8657 (tp30) cc_final: 0.8311 (mm-30) REVERT: L 532 ASN cc_start: 0.9016 (m-40) cc_final: 0.8585 (t0) REVERT: L 554 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8893 (tp) REVERT: M 212 GLU cc_start: 0.8924 (tp30) cc_final: 0.8455 (tp30) REVERT: M 252 MET cc_start: 0.8146 (ppp) cc_final: 0.7650 (ppp) REVERT: M 281 LYS cc_start: 0.9315 (tmmt) cc_final: 0.8781 (ttpp) REVERT: M 318 LEU cc_start: 0.8958 (tt) cc_final: 0.8572 (tt) REVERT: M 361 GLU cc_start: 0.8429 (pm20) cc_final: 0.6677 (pm20) REVERT: M 373 LEU cc_start: 0.8615 (OUTLIER) cc_final: 0.8312 (tt) REVERT: M 376 GLN cc_start: 0.8668 (OUTLIER) cc_final: 0.8243 (mp10) REVERT: M 410 ILE cc_start: 0.8645 (OUTLIER) cc_final: 0.7948 (pt) REVERT: M 415 ARG cc_start: 0.8092 (OUTLIER) cc_final: 0.7765 (ppt-90) REVERT: M 479 ASP cc_start: 0.8459 (t0) cc_final: 0.7757 (t0) REVERT: M 517 GLU cc_start: 0.8188 (tm-30) cc_final: 0.7232 (tm-30) REVERT: N 178 GLN cc_start: 0.8673 (mm-40) cc_final: 0.7162 (mm-40) REVERT: N 207 ILE cc_start: 0.8949 (OUTLIER) cc_final: 0.8696 (mm) REVERT: N 266 ASN cc_start: 0.9102 (t0) cc_final: 0.8863 (t0) REVERT: N 276 ASN cc_start: 0.8928 (t0) cc_final: 0.8643 (t0) REVERT: N 285 GLU cc_start: 0.8574 (pp20) cc_final: 0.8190 (pp20) REVERT: N 289 PHE cc_start: 0.7602 (OUTLIER) cc_final: 0.7242 (t80) REVERT: N 361 GLU cc_start: 0.8393 (pm20) cc_final: 0.7495 (pm20) REVERT: N 409 MET cc_start: 0.8625 (tmm) cc_final: 0.8054 (tmm) REVERT: N 413 LEU cc_start: 0.9448 (OUTLIER) cc_final: 0.8987 (tm) REVERT: N 423 GLU cc_start: 0.8746 (tt0) cc_final: 0.8280 (mt-10) REVERT: N 452 ARG cc_start: 0.8017 (mtp-110) cc_final: 0.7616 (ttt90) REVERT: N 467 LEU cc_start: 0.8869 (tp) cc_final: 0.8568 (tt) REVERT: N 479 ASP cc_start: 0.8693 (t0) cc_final: 0.8232 (t0) REVERT: N 514 GLU cc_start: 0.9029 (OUTLIER) cc_final: 0.8756 (pt0) REVERT: N 525 ASP cc_start: 0.8493 (OUTLIER) cc_final: 0.8115 (m-30) REVERT: N 532 ASN cc_start: 0.8965 (m-40) cc_final: 0.8298 (t0) REVERT: N 556 ARG cc_start: 0.7239 (mmm160) cc_final: 0.6633 (mmp80) REVERT: O 178 GLN cc_start: 0.8642 (mm-40) cc_final: 0.8226 (mm-40) REVERT: O 224 ASN cc_start: 0.8208 (t0) cc_final: 0.7947 (p0) REVERT: O 266 ASN cc_start: 0.9113 (t0) cc_final: 0.8846 (t0) REVERT: O 267 ILE cc_start: 0.8528 (mm) cc_final: 0.8236 (mm) REVERT: O 289 PHE cc_start: 0.8254 (t80) cc_final: 0.7955 (t80) REVERT: O 326 SER cc_start: 0.8799 (OUTLIER) cc_final: 0.8163 (p) REVERT: O 376 GLN cc_start: 0.8541 (OUTLIER) cc_final: 0.8302 (mp10) REVERT: O 432 ASN cc_start: 0.8195 (OUTLIER) cc_final: 0.7948 (p0) REVERT: O 479 ASP cc_start: 0.8598 (t0) cc_final: 0.8312 (t0) REVERT: O 522 LEU cc_start: 0.9461 (mp) cc_final: 0.9158 (mt) outliers start: 391 outliers final: 305 residues processed: 1286 average time/residue: 0.2095 time to fit residues: 466.0565 Evaluate side-chains 1368 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 359 poor density : 1009 time to evaluate : 1.535 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 328 SER Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 410 ILE Chi-restraints excluded: chain A residue 421 GLN Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 430 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 463 HIS Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 486 PHE Chi-restraints excluded: chain A residue 490 LEU Chi-restraints excluded: chain A residue 505 SER Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 514 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 326 SER Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 379 VAL Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 411 ARG Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 490 LEU Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 289 PHE Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 376 GLN Chi-restraints excluded: chain C residue 378 ASN Chi-restraints excluded: chain C residue 402 GLU Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 428 ILE Chi-restraints excluded: chain C residue 429 GLU Chi-restraints excluded: chain C residue 458 ILE Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 518 ILE Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 289 PHE Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 411 ARG Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 461 VAL Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 520 ASP Chi-restraints excluded: chain D residue 527 SER Chi-restraints excluded: chain D residue 533 ILE Chi-restraints excluded: chain D residue 548 LYS Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain E residue 269 ILE Chi-restraints excluded: chain E residue 286 GLN Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 289 PHE Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 377 GLU Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 442 THR Chi-restraints excluded: chain E residue 444 VAL Chi-restraints excluded: chain E residue 461 VAL Chi-restraints excluded: chain E residue 467 LEU Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 490 LEU Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 289 PHE Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 450 VAL Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 473 THR Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 529 SER Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 289 PHE Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 376 GLN Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 411 ARG Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 444 VAL Chi-restraints excluded: chain G residue 450 VAL Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 466 SER Chi-restraints excluded: chain G residue 473 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 490 LEU Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 510 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 529 SER Chi-restraints excluded: chain H residue 203 VAL Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 275 THR Chi-restraints excluded: chain H residue 289 PHE Chi-restraints excluded: chain H residue 294 VAL Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 326 SER Chi-restraints excluded: chain H residue 330 THR Chi-restraints excluded: chain H residue 356 VAL Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 376 GLN Chi-restraints excluded: chain H residue 377 GLU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 444 VAL Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 421 GLN Chi-restraints excluded: chain I residue 429 GLU Chi-restraints excluded: chain I residue 430 ASP Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 461 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 507 VAL Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain I residue 518 ILE Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 226 VAL Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 377 GLU Chi-restraints excluded: chain J residue 402 GLU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 463 HIS Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 473 THR Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain J residue 522 LEU Chi-restraints excluded: chain J residue 529 SER Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 319 GLU Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 377 GLU Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 505 SER Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 522 LEU Chi-restraints excluded: chain K residue 554 LEU Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 289 PHE Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 310 ILE Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 402 GLU Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 373 LEU Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 415 ARG Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 453 THR Chi-restraints excluded: chain M residue 458 ILE Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 507 VAL Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain M residue 522 LEU Chi-restraints excluded: chain M residue 529 SER Chi-restraints excluded: chain N residue 207 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 289 PHE Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 326 SER Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 347 LEU Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 514 GLU Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 SER Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 548 LYS Chi-restraints excluded: chain N residue 550 VAL Chi-restraints excluded: chain O residue 202 MET Chi-restraints excluded: chain O residue 252 MET Chi-restraints excluded: chain O residue 270 VAL Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 326 SER Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 376 GLN Chi-restraints excluded: chain O residue 377 GLU Chi-restraints excluded: chain O residue 402 GLU Chi-restraints excluded: chain O residue 422 ILE Chi-restraints excluded: chain O residue 432 ASN Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 482 GLN Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 424 optimal weight: 5.9990 chunk 420 optimal weight: 0.9990 chunk 151 optimal weight: 1.9990 chunk 73 optimal weight: 0.0980 chunk 269 optimal weight: 6.9990 chunk 125 optimal weight: 1.9990 chunk 191 optimal weight: 1.9990 chunk 98 optimal weight: 2.9990 chunk 196 optimal weight: 0.9980 chunk 64 optimal weight: 2.9990 chunk 390 optimal weight: 0.0030 overall best weight: 0.8194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 200 GLN ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 421 GLN A 463 HIS ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 378 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** K 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 432 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3875 r_free = 0.3875 target = 0.165554 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3385 r_free = 0.3385 target = 0.124316 restraints weight = 52552.483| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.128950 restraints weight = 30409.252| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.131974 restraints weight = 22062.698| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3496 r_free = 0.3496 target = 0.133507 restraints weight = 18267.458| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 44)----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.134783 restraints weight = 16435.433| |-----------------------------------------------------------------------------| r_work (final): 0.3081 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8227 moved from start: 0.5706 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.133 41550 Z= 0.158 Angle : 0.760 12.039 56385 Z= 0.373 Chirality : 0.047 0.219 6750 Planarity : 0.005 0.064 7260 Dihedral : 5.554 49.553 5741 Min Nonbonded Distance : 2.284 Molprobity Statistics. All-atom Clashscore : 8.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.03 % Favored : 94.97 % Rotamer: Outliers : 8.55 % Allowed : 26.69 % Favored : 64.76 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 7.14 % 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: -2.06 (0.11), residues: 5310 helix: -1.23 (0.22), residues: 645 sheet: -0.85 (0.10), residues: 2385 loop : -1.86 (0.12), residues: 2280 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 193 TYR 0.026 0.002 TYR G 406 PHE 0.021 0.002 PHE G 289 TRP 0.013 0.001 TRP B 540 HIS 0.010 0.001 HIS J 463 Details of bonding type rmsd covalent geometry : bond 0.00385 (41550) covalent geometry : angle 0.75987 (56385) hydrogen bonds : bond 0.04167 ( 1825) hydrogen bonds : angle 4.49960 ( 7401) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1412 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 386 poor density : 1026 time to evaluate : 1.618 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 178 GLN cc_start: 0.8912 (mm-40) cc_final: 0.8661 (mm-40) REVERT: A 261 ASN cc_start: 0.9269 (t0) cc_final: 0.8993 (p0) REVERT: A 289 PHE cc_start: 0.8004 (t80) cc_final: 0.7309 (t80) REVERT: A 292 MET cc_start: 0.8413 (mtt) cc_final: 0.8017 (mtt) REVERT: A 328 SER cc_start: 0.8106 (OUTLIER) cc_final: 0.7894 (p) REVERT: A 361 GLU cc_start: 0.8531 (pm20) cc_final: 0.7434 (pm20) REVERT: A 410 ILE cc_start: 0.8562 (OUTLIER) cc_final: 0.7854 (pt) REVERT: A 475 ASP cc_start: 0.8598 (m-30) cc_final: 0.8326 (m-30) REVERT: A 479 ASP cc_start: 0.8492 (t0) cc_final: 0.7939 (t0) REVERT: A 486 PHE cc_start: 0.7594 (OUTLIER) cc_final: 0.7109 (m-10) REVERT: A 549 TRP cc_start: 0.9131 (m100) cc_final: 0.8827 (m100) REVERT: B 178 GLN cc_start: 0.8854 (mm-40) cc_final: 0.8458 (mm-40) REVERT: B 272 TYR cc_start: 0.8925 (t80) cc_final: 0.8642 (t80) REVERT: B 281 LYS cc_start: 0.9005 (ptmm) cc_final: 0.8456 (ptmm) REVERT: B 309 TRP cc_start: 0.8816 (m100) cc_final: 0.8401 (m100) REVERT: B 310 ILE cc_start: 0.9164 (OUTLIER) cc_final: 0.8805 (mt) REVERT: B 318 LEU cc_start: 0.8978 (tt) cc_final: 0.8652 (tt) REVERT: B 319 GLU cc_start: 0.8554 (pt0) cc_final: 0.8334 (pt0) REVERT: B 361 GLU cc_start: 0.8622 (pm20) cc_final: 0.7132 (pm20) REVERT: B 411 ARG cc_start: 0.8204 (OUTLIER) cc_final: 0.7822 (ttm170) REVERT: B 479 ASP cc_start: 0.8450 (t0) cc_final: 0.7877 (t0) REVERT: B 490 LEU cc_start: 0.8319 (OUTLIER) cc_final: 0.8033 (pp) REVERT: B 502 LYS cc_start: 0.9304 (mtpp) cc_final: 0.9050 (mtpp) REVERT: B 548 LYS cc_start: 0.9218 (tttt) cc_final: 0.8629 (ttpt) REVERT: B 555 ASP cc_start: 0.8146 (m-30) cc_final: 0.7526 (t0) REVERT: C 285 GLU cc_start: 0.8556 (pp20) cc_final: 0.7895 (pp20) REVERT: C 289 PHE cc_start: 0.7709 (OUTLIER) cc_final: 0.7328 (t80) REVERT: C 376 GLN cc_start: 0.8730 (OUTLIER) cc_final: 0.8233 (mp10) REVERT: C 463 HIS cc_start: 0.9001 (OUTLIER) cc_final: 0.8633 (t-90) REVERT: C 479 ASP cc_start: 0.8387 (t0) cc_final: 0.8110 (t0) REVERT: D 188 THR cc_start: 0.9549 (t) cc_final: 0.9252 (m) REVERT: D 213 ARG cc_start: 0.9029 (OUTLIER) cc_final: 0.8365 (ptp90) REVERT: D 289 PHE cc_start: 0.7749 (OUTLIER) cc_final: 0.7223 (t80) REVERT: D 364 GLN cc_start: 0.8501 (tt0) cc_final: 0.8254 (tt0) REVERT: D 410 ILE cc_start: 0.8847 (OUTLIER) cc_final: 0.8348 (pt) REVERT: D 411 ARG cc_start: 0.8112 (OUTLIER) cc_final: 0.7526 (ttm170) REVERT: D 483 SER cc_start: 0.9276 (p) cc_final: 0.9073 (p) REVERT: E 178 GLN cc_start: 0.9018 (mm-40) cc_final: 0.8451 (mm-40) REVERT: E 272 TYR cc_start: 0.8069 (t80) cc_final: 0.7516 (t80) REVERT: E 285 GLU cc_start: 0.8399 (pp20) cc_final: 0.7813 (pp20) REVERT: E 289 PHE cc_start: 0.7609 (OUTLIER) cc_final: 0.7286 (t80) REVERT: E 292 MET cc_start: 0.8696 (OUTLIER) cc_final: 0.8416 (mtt) REVERT: E 315 LYS cc_start: 0.8135 (tttm) cc_final: 0.7636 (tttt) REVERT: E 361 GLU cc_start: 0.8638 (pm20) cc_final: 0.8258 (pm20) REVERT: E 386 ASN cc_start: 0.7720 (p0) cc_final: 0.7154 (p0) REVERT: E 402 GLU cc_start: 0.7687 (pm20) cc_final: 0.7134 (pm20) REVERT: E 410 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.7911 (pt) REVERT: E 467 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8769 (tt) REVERT: E 486 PHE cc_start: 0.7556 (OUTLIER) cc_final: 0.7280 (m-10) REVERT: F 178 GLN cc_start: 0.8804 (mm-40) cc_final: 0.8092 (mm-40) REVERT: F 266 ASN cc_start: 0.8996 (t0) cc_final: 0.8441 (t0) REVERT: F 289 PHE cc_start: 0.7801 (OUTLIER) cc_final: 0.7433 (t80) REVERT: F 361 GLU cc_start: 0.8701 (pm20) cc_final: 0.7247 (pm20) REVERT: F 386 ASN cc_start: 0.7901 (p0) cc_final: 0.7608 (p0) REVERT: F 502 LYS cc_start: 0.8773 (mttp) cc_final: 0.8470 (mtpp) REVERT: F 517 GLU cc_start: 0.8582 (tm-30) cc_final: 0.7646 (tm-30) REVERT: F 548 LYS cc_start: 0.9066 (tttp) cc_final: 0.8801 (ttpt) REVERT: F 549 TRP cc_start: 0.9191 (m100) cc_final: 0.8571 (m100) REVERT: G 178 GLN cc_start: 0.8571 (mm-40) cc_final: 0.7995 (mm-40) REVERT: G 193 ARG cc_start: 0.8576 (mtm-85) cc_final: 0.7891 (mtp85) REVERT: G 252 MET cc_start: 0.8319 (ppp) cc_final: 0.7838 (ppp) REVERT: G 289 PHE cc_start: 0.7704 (OUTLIER) cc_final: 0.7223 (t80) REVERT: G 304 VAL cc_start: 0.9736 (OUTLIER) cc_final: 0.9505 (t) REVERT: G 310 ILE cc_start: 0.9531 (OUTLIER) cc_final: 0.9264 (mt) REVERT: G 329 ILE cc_start: 0.7587 (OUTLIER) cc_final: 0.7367 (pt) REVERT: G 410 ILE cc_start: 0.8408 (OUTLIER) cc_final: 0.8004 (pt) REVERT: G 423 GLU cc_start: 0.8287 (tt0) cc_final: 0.8067 (tt0) REVERT: G 490 LEU cc_start: 0.8214 (OUTLIER) cc_final: 0.7830 (pp) REVERT: G 540 TRP cc_start: 0.9068 (t60) cc_final: 0.8308 (t60) REVERT: H 178 GLN cc_start: 0.8719 (mm-40) cc_final: 0.8109 (mm-40) REVERT: H 272 TYR cc_start: 0.8420 (t80) cc_final: 0.7894 (t80) REVERT: H 289 PHE cc_start: 0.8230 (OUTLIER) cc_final: 0.7372 (t80) REVERT: H 310 ILE cc_start: 0.9358 (OUTLIER) cc_final: 0.9052 (mt) REVERT: H 352 PHE cc_start: 0.8609 (p90) cc_final: 0.8040 (p90) REVERT: H 376 GLN cc_start: 0.8775 (OUTLIER) cc_final: 0.8518 (mm-40) REVERT: H 402 GLU cc_start: 0.8349 (pm20) cc_final: 0.7618 (pm20) REVERT: H 416 PHE cc_start: 0.9305 (m-80) cc_final: 0.8956 (m-10) REVERT: H 492 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8699 (tp) REVERT: H 514 GLU cc_start: 0.9059 (pp20) cc_final: 0.8598 (pt0) REVERT: H 517 GLU cc_start: 0.8155 (tm-30) cc_final: 0.7425 (tm-30) REVERT: I 178 GLN cc_start: 0.8739 (mm-40) cc_final: 0.8373 (mm-40) REVERT: I 180 ILE cc_start: 0.9156 (mt) cc_final: 0.8822 (mm) REVERT: I 195 TYR cc_start: 0.8803 (m-10) cc_final: 0.8592 (m-10) REVERT: I 285 GLU cc_start: 0.8642 (pp20) cc_final: 0.7980 (pp20) REVERT: I 376 GLN cc_start: 0.8685 (OUTLIER) cc_final: 0.7778 (mm-40) REVERT: I 377 GLU cc_start: 0.8641 (pm20) cc_final: 0.8343 (pm20) REVERT: I 410 ILE cc_start: 0.8607 (OUTLIER) cc_final: 0.8024 (pt) REVERT: I 411 ARG cc_start: 0.8147 (OUTLIER) cc_final: 0.7829 (ptp90) REVERT: I 421 GLN cc_start: 0.8779 (OUTLIER) cc_final: 0.8339 (mp10) REVERT: I 430 ASP cc_start: 0.8820 (OUTLIER) cc_final: 0.8441 (t0) REVERT: I 479 ASP cc_start: 0.8675 (t0) cc_final: 0.7979 (t0) REVERT: I 517 GLU cc_start: 0.8566 (OUTLIER) cc_final: 0.7887 (tm-30) REVERT: I 540 TRP cc_start: 0.9201 (t60) cc_final: 0.8313 (t60) REVERT: J 178 GLN cc_start: 0.8710 (mm-40) cc_final: 0.7794 (mm-40) REVERT: J 261 ASN cc_start: 0.9101 (t0) cc_final: 0.8766 (p0) REVERT: J 318 LEU cc_start: 0.8902 (tt) cc_final: 0.8247 (tt) REVERT: J 361 GLU cc_start: 0.8709 (pm20) cc_final: 0.8329 (pm20) REVERT: J 479 ASP cc_start: 0.8861 (t0) cc_final: 0.8237 (t0) REVERT: J 502 LYS cc_start: 0.8675 (mttp) cc_final: 0.8318 (mtpp) REVERT: K 192 ASP cc_start: 0.8775 (m-30) cc_final: 0.8319 (m-30) REVERT: K 193 ARG cc_start: 0.8107 (mtm-85) cc_final: 0.7659 (mtp85) REVERT: K 209 THR cc_start: 0.8843 (OUTLIER) cc_final: 0.8559 (p) REVERT: K 292 MET cc_start: 0.8494 (mtt) cc_final: 0.8269 (mtt) REVERT: K 377 GLU cc_start: 0.8618 (OUTLIER) cc_final: 0.7765 (mp0) REVERT: K 386 ASN cc_start: 0.8221 (p0) cc_final: 0.7990 (p0) REVERT: K 423 GLU cc_start: 0.8701 (tt0) cc_final: 0.7757 (tt0) REVERT: K 479 ASP cc_start: 0.8511 (t70) cc_final: 0.8178 (t0) REVERT: K 486 PHE cc_start: 0.7596 (OUTLIER) cc_final: 0.7098 (m-10) REVERT: K 532 ASN cc_start: 0.9072 (m-40) cc_final: 0.8704 (t0) REVERT: K 554 LEU cc_start: 0.9220 (OUTLIER) cc_final: 0.9007 (tp) REVERT: L 177 ARG cc_start: 0.8621 (mmm-85) cc_final: 0.8351 (mmm-85) REVERT: L 178 GLN cc_start: 0.8367 (mm-40) cc_final: 0.7705 (mm-40) REVERT: L 289 PHE cc_start: 0.8212 (OUTLIER) cc_final: 0.7784 (t80) REVERT: L 292 MET cc_start: 0.8293 (ttm) cc_final: 0.7888 (mtt) REVERT: L 310 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.8849 (mt) REVERT: L 361 GLU cc_start: 0.8417 (pm20) cc_final: 0.7086 (pm20) REVERT: L 410 ILE cc_start: 0.8366 (OUTLIER) cc_final: 0.7630 (pt) REVERT: L 422 ILE cc_start: 0.9028 (mm) cc_final: 0.8783 (mm) REVERT: L 528 GLU cc_start: 0.8664 (tp30) cc_final: 0.8320 (mm-30) REVERT: L 532 ASN cc_start: 0.8996 (m-40) cc_final: 0.8591 (t0) REVERT: L 554 LEU cc_start: 0.9332 (OUTLIER) cc_final: 0.8986 (tp) REVERT: M 178 GLN cc_start: 0.8374 (mm-40) cc_final: 0.8148 (mm110) REVERT: M 212 GLU cc_start: 0.8925 (tp30) cc_final: 0.8460 (tp30) REVERT: M 252 MET cc_start: 0.8136 (ppp) cc_final: 0.7660 (ppp) REVERT: M 298 ASP cc_start: 0.8694 (p0) cc_final: 0.8382 (p0) REVERT: M 318 LEU cc_start: 0.8947 (tt) cc_final: 0.8560 (tt) REVERT: M 361 GLU cc_start: 0.8407 (pm20) cc_final: 0.6669 (pm20) REVERT: M 373 LEU cc_start: 0.8596 (OUTLIER) cc_final: 0.8333 (tt) REVERT: M 376 GLN cc_start: 0.8659 (OUTLIER) cc_final: 0.8102 (mp-120) REVERT: M 386 ASN cc_start: 0.8902 (p0) cc_final: 0.8563 (p0) REVERT: M 410 ILE cc_start: 0.8652 (OUTLIER) cc_final: 0.7934 (pt) REVERT: M 415 ARG cc_start: 0.8068 (OUTLIER) cc_final: 0.7786 (ppt-90) REVERT: M 479 ASP cc_start: 0.8440 (t0) cc_final: 0.7760 (t0) REVERT: M 511 PHE cc_start: 0.9410 (OUTLIER) cc_final: 0.8706 (m-80) REVERT: M 517 GLU cc_start: 0.8162 (tm-30) cc_final: 0.7235 (tm-30) REVERT: N 178 GLN cc_start: 0.8806 (mm-40) cc_final: 0.7557 (mm-40) REVERT: N 207 ILE cc_start: 0.8928 (OUTLIER) cc_final: 0.8616 (mm) REVERT: N 266 ASN cc_start: 0.9141 (t0) cc_final: 0.8863 (t0) REVERT: N 276 ASN cc_start: 0.8951 (t0) cc_final: 0.8585 (t0) REVERT: N 281 LYS cc_start: 0.9168 (ptmm) cc_final: 0.8892 (ptmm) REVERT: N 285 GLU cc_start: 0.8550 (pp20) cc_final: 0.8172 (pp20) REVERT: N 289 PHE cc_start: 0.7609 (OUTLIER) cc_final: 0.7228 (t80) REVERT: N 361 GLU cc_start: 0.8459 (pm20) cc_final: 0.7475 (pm20) REVERT: N 409 MET cc_start: 0.8659 (tmm) cc_final: 0.8066 (tmm) REVERT: N 413 LEU cc_start: 0.9423 (OUTLIER) cc_final: 0.9016 (tm) REVERT: N 452 ARG cc_start: 0.8020 (mtp-110) cc_final: 0.7671 (ttt90) REVERT: N 467 LEU cc_start: 0.8839 (tp) cc_final: 0.8534 (tt) REVERT: N 514 GLU cc_start: 0.9027 (OUTLIER) cc_final: 0.8768 (pt0) REVERT: N 525 ASP cc_start: 0.8471 (OUTLIER) cc_final: 0.8098 (m-30) REVERT: N 532 ASN cc_start: 0.8954 (m-40) cc_final: 0.8249 (t0) REVERT: N 556 ARG cc_start: 0.7257 (mmm160) cc_final: 0.6626 (mmp80) REVERT: O 178 GLN cc_start: 0.8626 (mm-40) cc_final: 0.8253 (mm-40) REVERT: O 224 ASN cc_start: 0.8212 (t0) cc_final: 0.7952 (p0) REVERT: O 266 ASN cc_start: 0.9118 (t0) cc_final: 0.8710 (t0) REVERT: O 267 ILE cc_start: 0.8582 (mm) cc_final: 0.8349 (mm) REVERT: O 281 LYS cc_start: 0.9072 (ptmm) cc_final: 0.8714 (ptmm) REVERT: O 289 PHE cc_start: 0.8250 (t80) cc_final: 0.7953 (t80) REVERT: O 326 SER cc_start: 0.8774 (OUTLIER) cc_final: 0.8152 (p) REVERT: O 376 GLN cc_start: 0.8421 (OUTLIER) cc_final: 0.8196 (mp10) REVERT: O 432 ASN cc_start: 0.8304 (OUTLIER) cc_final: 0.8071 (p0) REVERT: O 479 ASP cc_start: 0.8524 (t0) cc_final: 0.8245 (t0) REVERT: O 522 LEU cc_start: 0.9454 (mp) cc_final: 0.9151 (mt) outliers start: 386 outliers final: 315 residues processed: 1279 average time/residue: 0.2138 time to fit residues: 473.9176 Evaluate side-chains 1380 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 371 poor density : 1009 time to evaluate : 1.623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 200 GLN Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 328 SER Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 410 ILE Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 430 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 486 PHE Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 505 SER Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 514 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 326 SER Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 379 VAL Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 411 ARG Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 490 LEU Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 289 PHE Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 376 GLN Chi-restraints excluded: chain C residue 378 ASN Chi-restraints excluded: chain C residue 402 GLU Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 429 GLU Chi-restraints excluded: chain C residue 463 HIS Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 512 MET Chi-restraints excluded: chain C residue 518 ILE Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 289 PHE Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 411 ARG Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 461 VAL Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 520 ASP Chi-restraints excluded: chain D residue 527 SER Chi-restraints excluded: chain D residue 533 ILE Chi-restraints excluded: chain D residue 548 LYS Chi-restraints excluded: chain E residue 211 ILE Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain E residue 269 ILE Chi-restraints excluded: chain E residue 286 GLN Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 289 PHE Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 377 GLU Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 442 THR Chi-restraints excluded: chain E residue 444 VAL Chi-restraints excluded: chain E residue 461 VAL Chi-restraints excluded: chain E residue 467 LEU Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 486 PHE Chi-restraints excluded: chain E residue 490 LEU Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 289 PHE Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 402 GLU Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 450 VAL Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 473 THR Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 529 SER Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain G residue 269 ILE Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 289 PHE Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 378 ASN Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 411 ARG Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 444 VAL Chi-restraints excluded: chain G residue 450 VAL Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 466 SER Chi-restraints excluded: chain G residue 473 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 490 LEU Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 510 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 529 SER Chi-restraints excluded: chain H residue 203 VAL Chi-restraints excluded: chain H residue 219 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 275 THR Chi-restraints excluded: chain H residue 289 PHE Chi-restraints excluded: chain H residue 294 VAL Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 326 SER Chi-restraints excluded: chain H residue 330 THR Chi-restraints excluded: chain H residue 356 VAL Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 376 GLN Chi-restraints excluded: chain H residue 377 GLU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 444 VAL Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 518 ILE Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 211 ILE Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 410 ILE Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 421 GLN Chi-restraints excluded: chain I residue 429 GLU Chi-restraints excluded: chain I residue 430 ASP Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 461 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 507 VAL Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain I residue 518 ILE Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 226 VAL Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 377 GLU Chi-restraints excluded: chain J residue 402 GLU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 473 THR Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 514 GLU Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain J residue 522 LEU Chi-restraints excluded: chain J residue 529 SER Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 319 GLU Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 377 GLU Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 486 PHE Chi-restraints excluded: chain K residue 505 SER Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 522 LEU Chi-restraints excluded: chain K residue 554 LEU Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 289 PHE Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 310 ILE Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 402 GLU Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 426 LEU Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 373 LEU Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 415 ARG Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 453 THR Chi-restraints excluded: chain M residue 458 ILE Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 507 VAL Chi-restraints excluded: chain M residue 511 PHE Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain M residue 522 LEU Chi-restraints excluded: chain M residue 529 SER Chi-restraints excluded: chain N residue 207 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 289 PHE Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 326 SER Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 347 LEU Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 514 GLU Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 SER Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 548 LYS Chi-restraints excluded: chain N residue 550 VAL Chi-restraints excluded: chain O residue 202 MET Chi-restraints excluded: chain O residue 252 MET Chi-restraints excluded: chain O residue 270 VAL Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 326 SER Chi-restraints excluded: chain O residue 329 ILE Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 376 GLN Chi-restraints excluded: chain O residue 377 GLU Chi-restraints excluded: chain O residue 402 GLU Chi-restraints excluded: chain O residue 422 ILE Chi-restraints excluded: chain O residue 432 ASN Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 482 GLN Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 529 SER Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 213 optimal weight: 0.6980 chunk 460 optimal weight: 2.9990 chunk 397 optimal weight: 5.9990 chunk 328 optimal weight: 0.0870 chunk 157 optimal weight: 0.9990 chunk 112 optimal weight: 1.9990 chunk 243 optimal weight: 0.0980 chunk 250 optimal weight: 0.8980 chunk 102 optimal weight: 0.0770 chunk 72 optimal weight: 1.9990 chunk 312 optimal weight: 0.6980 overall best weight: 0.3316 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 200 GLN ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 421 GLN A 463 HIS ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS D 187 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** K 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 463 HIS ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 432 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3920 r_free = 0.3920 target = 0.169677 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3438 r_free = 0.3438 target = 0.128570 restraints weight = 52754.266| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3496 r_free = 0.3496 target = 0.133324 restraints weight = 30510.845| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.136376 restraints weight = 22049.195| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.138243 restraints weight = 18205.947| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3565 r_free = 0.3565 target = 0.139212 restraints weight = 16235.040| |-----------------------------------------------------------------------------| r_work (final): 0.3061 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8221 moved from start: 0.5834 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.114 41550 Z= 0.126 Angle : 0.747 12.916 56385 Z= 0.362 Chirality : 0.047 0.222 6750 Planarity : 0.005 0.065 7260 Dihedral : 5.334 54.186 5741 Min Nonbonded Distance : 2.366 Molprobity Statistics. All-atom Clashscore : 8.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.56 % Favored : 95.44 % Rotamer: Outliers : 7.60 % Allowed : 27.91 % Favored : 64.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -1.93 (0.11), residues: 5310 helix: -1.05 (0.22), residues: 645 sheet: -0.86 (0.10), residues: 2430 loop : -1.70 (0.13), residues: 2235 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 193 TYR 0.020 0.001 TYR G 406 PHE 0.019 0.002 PHE M 289 TRP 0.012 0.001 TRP C 540 HIS 0.007 0.001 HIS C 463 Details of bonding type rmsd covalent geometry : bond 0.00296 (41550) covalent geometry : angle 0.74662 (56385) hydrogen bonds : bond 0.03791 ( 1825) hydrogen bonds : angle 4.36979 ( 7401) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9457.49 seconds wall clock time: 162 minutes 55.18 seconds (9775.18 seconds total)