Starting phenix.real_space_refine on Tue Sep 15 15:17:03 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6dv6_8915/09_2026/6dv6_8915.cif Found real_map, /net/cci-nas-00/data/ceres_data/6dv6_8915/09_2026/6dv6_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 { real_map_files = "/net/cci-nas-00/data/ceres_data/6dv6_8915/09_2026/6dv6_8915.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6dv6_8915/09_2026/6dv6_8915.map" model { file = "/net/cci-nas-00/data/ceres_data/6dv6_8915/09_2026/6dv6_8915.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6dv6_8915/09_2026/6dv6_8915.cif" } 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-2.2.1-6174/lib/python3.11/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: 5.34, per 1000 atoms: 0.13 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: 3.66 Conformation dependent library (CDL) restraints added in 1.9 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: 2.81 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: 14.76 Time building geometry restraints manager: 4.82 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: 0.17 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: 2.600 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.020 Construct map_model_manager: 0.060 Extract box with map and model: 0.540 Check model and map are aligned: 0.130 Set scattering table: 0.110 Process input model: 43.960 Find NCS groups from input model: 0.600 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.180 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 49.330 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8008 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/Z covalent geometry : bond 0.00986 / 0.43 (41550) covalent geometry : angle 1.32071 / 0.69 (56385) hydrogen bonds : bond 0.30945 / 20.84 ( 1825) hydrogen bonds : angle 10.67753 / 7.30 ( 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 : 1.605 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: 0.7026 (mm-40) cc_final: 0.6812 (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: 0.7916 (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: 0.6490 (tp30) REVERT: A 536 GLN cc_start: 0.6095 (tt0) cc_final: 0.5651 (tt0) REVERT: B 252 MET cc_start: 0.5964 (ppp) cc_final: 0.5427 (ppp) REVERT: B 376 GLN cc_start: 0.8456 (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: 0.8236 (mm-40) cc_final: 0.7966 (mm-40) REVERT: C 289 PHE cc_start: 0.8344 (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: 0.8574 (mp-120) cc_final: 0.8332 (mm-40) REVERT: C 479 ASP cc_start: 0.8536 (t0) cc_final: 0.8236 (t0) REVERT: C 555 ASP cc_start: 0.6875 (t70) cc_final: 0.6506 (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: 0.5018 (ttt) REVERT: D 274 ASP cc_start: 0.7895 (p0) cc_final: 0.7652 (p0) REVERT: D 285 GLU cc_start: 0.7715 (pp20) cc_final: 0.7291 (pp20) REVERT: D 423 GLU cc_start: 0.7426 (tt0) cc_final: 0.7006 (tt0) REVERT: D 517 GLU cc_start: 0.7587 (OUTLIER) cc_final: 0.7146 (tp30) REVERT: D 520 ASP cc_start: 0.8016 (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: 0.5065 (ttm) cc_final: 0.4551 (mtp) REVERT: E 376 GLN cc_start: 0.9024 (mp-120) cc_final: 0.8723 (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: 0.8991 (t) cc_final: 0.8640 (t) REVERT: E 474 ARG cc_start: 0.8888 (ttt180) cc_final: 0.8688 (ttt-90) REVERT: E 498 ARG cc_start: 0.7337 (mmt180) cc_final: 0.6996 (tpp-160) REVERT: E 555 ASP cc_start: 0.7056 (t70) cc_final: 0.6492 (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: 0.9095 (OUTLIER) cc_final: 0.8671 (pt) REVERT: F 320 ARG cc_start: 0.8352 (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: 0.7444 (t70) cc_final: 0.7104 (t0) REVERT: G 178 GLN cc_start: 0.8558 (mm-40) cc_final: 0.8233 (mm-40) REVERT: G 187 ASN cc_start: 0.8559 (m-40) cc_final: 0.8333 (m-40) REVERT: G 193 ARG cc_start: 0.8215 (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: 0.8843 (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: 0.7949 (OUTLIER) cc_final: 0.7749 (m) REVERT: G 555 ASP cc_start: 0.7707 (t70) cc_final: 0.6846 (t0) REVERT: H 178 GLN cc_start: 0.7631 (mm-40) cc_final: 0.7400 (mm-40) REVERT: H 187 ASN cc_start: 0.8560 (m-40) cc_final: 0.8291 (m110) REVERT: H 318 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8752 (pt) REVERT: H 376 GLN cc_start: 0.9055 (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: 0.8910 (OUTLIER) cc_final: 0.8541 (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: 0.7981 (mm-40) cc_final: 0.7556 (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: 0.7461 (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: 0.7623 (pm20) cc_final: 0.7299 (pm20) REVERT: J 376 GLN cc_start: 0.8762 (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: 0.7105 (t70) cc_final: 0.6782 (t0) REVERT: K 182 VAL cc_start: 0.9619 (t) cc_final: 0.9199 (m) REVERT: K 254 LEU cc_start: 0.7794 (OUTLIER) cc_final: 0.7540 (tp) REVERT: K 285 GLU cc_start: 0.8350 (pp20) cc_final: 0.6793 (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: 0.6928 (pm20) REVERT: K 411 ARG cc_start: 0.8023 (ptp-170) cc_final: 0.7814 (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: 0.7880 (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: 0.9356 (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: 0.8987 (tt) REVERT: L 522 LEU cc_start: 0.9049 (mp) cc_final: 0.8826 (mp) REVERT: L 536 GLN cc_start: 0.8115 (tt0) cc_final: 0.7874 (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: 0.6712 (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: 0.9233 (p) REVERT: M 361 GLU cc_start: 0.8181 (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: 0.7375 (t0) cc_final: 0.6829 (t0) REVERT: M 518 ILE cc_start: 0.9208 (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: 0.8447 (m-40) cc_final: 0.8150 (m-40) REVERT: N 266 ASN cc_start: 0.8034 (t160) cc_final: 0.7403 (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: 0.8275 (pp20) REVERT: N 555 ASP cc_start: 0.6889 (t70) cc_final: 0.5638 (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: 0.8875 (mt) REVERT: O 187 ASN cc_start: 0.8841 (m-40) cc_final: 0.8558 (m110) REVERT: O 195 TYR cc_start: 0.8372 (m-80) cc_final: 0.8007 (m-80) REVERT: O 252 MET cc_start: 0.7065 (ppp) cc_final: 0.6501 (ptm) REVERT: O 361 GLU cc_start: 0.8038 (pm20) cc_final: 0.7780 (pm20) REVERT: O 475 ASP cc_start: 0.8445 (m-30) cc_final: 0.8224 (m-30) REVERT: O 478 THR cc_start: 0.8557 (OUTLIER) cc_final: 0.8286 (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: 0.6186 (t0) outliers start: 345 outliers final: 119 residues processed: 1684 average time/residue: 0.2535 time to fit residues: 703.9151 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 : 1.627 ------------------------------------------------------------------------------- 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... 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: 0.8319 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/Z covalent geometry : bond 0.00398 / 0.17 (41550) covalent geometry : angle 0.79615 / 0.40 (56385) hydrogen bonds : bond 0.04883 / 3.31 ( 1825) hydrogen bonds : angle 5.50033 / 3.80 ( 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 : 1.809 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: 0.8954 (t) REVERT: A 252 MET cc_start: 0.7763 (ppp) cc_final: 0.7556 (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: 0.7367 (pm20) REVERT: A 373 LEU cc_start: 0.8371 (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: 0.8285 (p0) REVERT: A 479 ASP cc_start: 0.8014 (t0) cc_final: 0.7615 (t0) REVERT: A 517 GLU cc_start: 0.7680 (OUTLIER) cc_final: 0.7412 (tp30) REVERT: A 536 GLN cc_start: 0.8654 (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: 0.8360 (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: 0.9088 (m100) cc_final: 0.8810 (m100) REVERT: B 361 GLU cc_start: 0.8627 (pm20) cc_final: 0.7270 (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: 0.7974 (pm20) cc_final: 0.7267 (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: 0.8798 (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: 0.7616 (tt0) REVERT: D 276 ASN cc_start: 0.8584 (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: 0.6747 (mp) REVERT: D 310 ILE cc_start: 0.9217 (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: 0.8439 (pp20) cc_final: 0.7643 (tm-30) REVERT: E 361 GLU cc_start: 0.8624 (pm20) cc_final: 0.8017 (pm20) REVERT: E 386 ASN cc_start: 0.7229 (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: 0.7267 (pm20) cc_final: 0.6555 (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: 0.8202 (mt0) REVERT: E 456 SER cc_start: 0.9425 (t) cc_final: 0.9166 (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: 0.8076 (tmm) REVERT: F 512 MET cc_start: 0.8704 (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: 0.7864 (ttm) cc_final: 0.7623 (mtp) REVERT: G 361 GLU cc_start: 0.8315 (pm20) cc_final: 0.7265 (pm20) REVERT: G 372 VAL cc_start: 0.8839 (m) cc_final: 0.8520 (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: 0.6442 (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: 0.6807 (p0) REVERT: G 452 ARG cc_start: 0.8307 (mtp85) cc_final: 0.7979 (ttt90) REVERT: G 517 GLU cc_start: 0.8187 (OUTLIER) cc_final: 0.7051 (tm-30) REVERT: G 544 ASP cc_start: 0.8697 (t0) cc_final: 0.8489 (t0) REVERT: G 555 ASP cc_start: 0.8200 (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: 0.7516 (mp0) REVERT: H 305 GLU cc_start: 0.8873 (tt0) cc_final: 0.8596 (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: 0.8294 (mtt90) REVERT: H 361 GLU cc_start: 0.8589 (pm20) cc_final: 0.8359 (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: 0.8032 (m-30) REVERT: H 517 GLU cc_start: 0.8397 (tm-30) cc_final: 0.7754 (tm-30) REVERT: H 540 TRP cc_start: 0.8762 (t60) cc_final: 0.8215 (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: 0.8102 (pt) REVERT: I 411 ARG cc_start: 0.8297 (ptp90) cc_final: 0.8050 (ptp90) REVERT: I 452 ARG cc_start: 0.7474 (mtp180) cc_final: 0.7181 (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: 0.8509 (mttp) cc_final: 0.8217 (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: 0.8381 (t60) REVERT: J 178 GLN cc_start: 0.8786 (mm-40) cc_final: 0.7961 (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: 0.8808 (p) REVERT: J 359 LEU cc_start: 0.8654 (tt) cc_final: 0.8260 (tt) REVERT: J 361 GLU cc_start: 0.8708 (pm20) cc_final: 0.7783 (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: 0.9021 (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: 0.8755 (OUTLIER) cc_final: 0.8454 (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: 0.8630 (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: 0.8940 (pp20) cc_final: 0.8516 (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: 0.8237 (m-80) REVERT: L 266 ASN cc_start: 0.8219 (t0) cc_final: 0.7886 (t0) REVERT: L 291 GLU cc_start: 0.8128 (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: 0.8583 (OUTLIER) cc_final: 0.7943 (pt) REVERT: L 422 ILE cc_start: 0.9292 (mm) cc_final: 0.9037 (mm) REVERT: L 514 GLU cc_start: 0.8939 (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: 0.7765 (tt0) REVERT: M 252 MET cc_start: 0.8198 (ppp) cc_final: 0.7742 (ppp) REVERT: M 289 PHE cc_start: 0.8559 (t80) cc_final: 0.8348 (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: 0.7568 (p0) cc_final: 0.6928 (p0) REVERT: M 479 ASP cc_start: 0.8144 (t0) cc_final: 0.7664 (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: 0.9031 (t0) cc_final: 0.8742 (t0) REVERT: N 276 ASN cc_start: 0.8701 (t0) cc_final: 0.8424 (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: 0.8526 (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: 0.8939 (mtt) cc_final: 0.8702 (mtp) REVERT: N 517 GLU cc_start: 0.8454 (OUTLIER) cc_final: 0.7141 (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: 0.6685 (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: 0.8743 (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: 0.8701 (tp) outliers start: 286 outliers final: 140 residues processed: 1412 average time/residue: 0.2321 time to fit residues: 559.5573 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 : 1.632 ------------------------------------------------------------------------------- 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... ** 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: 0.8446 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/Z covalent geometry : bond 0.00501 / 0.21 (41550) covalent geometry : angle 0.79212 / 0.40 (56385) hydrogen bonds : bond 0.05071 / 3.44 ( 1825) hydrogen bonds : angle 5.11194 / 3.52 ( 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 : 1.597 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: 0.7291 (tp) REVERT: A 361 GLU cc_start: 0.8298 (pm20) cc_final: 0.7357 (pm20) REVERT: A 410 ILE cc_start: 0.8675 (OUTLIER) cc_final: 0.8393 (tt) REVERT: A 479 ASP cc_start: 0.8158 (t0) cc_final: 0.7800 (t0) REVERT: A 525 ASP cc_start: 0.7365 (OUTLIER) cc_final: 0.6959 (t0) REVERT: A 549 TRP cc_start: 0.9112 (m100) cc_final: 0.8825 (m100) REVERT: B 178 GLN cc_start: 0.8843 (mm-40) cc_final: 0.8564 (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: 0.7760 (pp20) REVERT: B 318 LEU cc_start: 0.8886 (tt) cc_final: 0.8452 (tt) REVERT: B 319 GLU cc_start: 0.8650 (pt0) cc_final: 0.8373 (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: 0.8862 (pp20) cc_final: 0.8547 (pp20) REVERT: B 548 LYS cc_start: 0.8840 (tttt) cc_final: 0.8603 (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: 0.8345 (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: 0.7763 (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: 0.8989 (m-80) cc_final: 0.8763 (m-80) REVERT: D 410 ILE cc_start: 0.8847 (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: 0.8747 (OUTLIER) cc_final: 0.8194 (t0) REVERT: D 517 GLU cc_start: 0.8664 (OUTLIER) cc_final: 0.7985 (tm-30) REVERT: E 178 GLN cc_start: 0.8900 (mm-40) cc_final: 0.8446 (mm-40) REVERT: E 260 GLN cc_start: 0.8317 (OUTLIER) cc_final: 0.8008 (mt0) REVERT: E 268 LYS cc_start: 0.8661 (tppt) cc_final: 0.8447 (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: 0.7247 (pm20) REVERT: E 410 ILE cc_start: 0.8571 (OUTLIER) cc_final: 0.8022 (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: 0.7689 (tm-30) REVERT: E 529 SER cc_start: 0.9355 (p) cc_final: 0.9101 (p) REVERT: E 554 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8692 (tp) REVERT: F 178 GLN cc_start: 0.9008 (mm-40) cc_final: 0.8299 (mm-40) REVERT: F 219 GLU cc_start: 0.7636 (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: 0.7574 (pm20) cc_final: 0.7324 (pm20) REVERT: F 386 ASN cc_start: 0.8133 (p0) cc_final: 0.7841 (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: 0.9119 (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: 0.8433 (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: 0.9375 (m) cc_final: 0.8985 (p) REVERT: G 377 GLU cc_start: 0.8947 (pp20) cc_final: 0.8561 (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: 0.9048 (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: 0.8571 (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: 0.8526 (tm-30) cc_final: 0.7894 (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: 0.8485 (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: 0.8660 (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: 0.8839 (OUTLIER) cc_final: 0.8514 (t0) REVERT: I 452 ARG cc_start: 0.7465 (mtp180) cc_final: 0.7035 (tpt170) REVERT: I 479 ASP cc_start: 0.8771 (t0) cc_final: 0.8033 (t0) REVERT: I 502 LYS cc_start: 0.8977 (mttp) cc_final: 0.8715 (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: 0.8946 (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: 0.8642 (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: 0.8764 (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: 0.9135 (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: 0.7957 (pm20) REVERT: K 423 GLU cc_start: 0.8681 (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: 0.8452 (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: 0.8950 (ttpt) REVERT: M 224 ASN cc_start: 0.7502 (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: 0.8886 (t0) cc_final: 0.8589 (t0) REVERT: N 361 GLU cc_start: 0.8670 (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: 0.8644 (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: 0.8301 (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: 0.8483 (pm20) cc_final: 0.7125 (pm20) REVERT: O 373 LEU cc_start: 0.8511 (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: 0.6569 (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: 0.2262 time to fit residues: 535.3159 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 : 1.848 ------------------------------------------------------------------------------- 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... ** 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: 0.8397 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/Z covalent geometry : bond 0.00356 / 0.15 (41550) covalent geometry : angle 0.72257 / 0.36 (56385) hydrogen bonds : bond 0.04283 / 2.90 ( 1825) hydrogen bonds : angle 4.76945 / 3.28 ( 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 : 1.602 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: 0.8782 (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: 0.8008 (t80) cc_final: 0.7262 (t80) REVERT: A 292 MET cc_start: 0.8224 (mtt) cc_final: 0.7917 (mtt) REVERT: A 310 ILE cc_start: 0.9570 (OUTLIER) cc_final: 0.9086 (mt) REVERT: A 328 SER cc_start: 0.8334 (OUTLIER) cc_final: 0.7962 (p) REVERT: A 361 GLU cc_start: 0.8298 (pm20) cc_final: 0.7116 (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: 0.8755 (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: 0.8426 (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: 0.7269 (pm20) REVERT: B 377 GLU cc_start: 0.8859 (tm-30) cc_final: 0.8589 (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: 0.8417 (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 285 GLU cc_start: 0.8577 (pp20) cc_final: 0.8377 (pp20) REVERT: D 289 PHE cc_start: 0.7593 (OUTLIER) cc_final: 0.6753 (t80) REVERT: D 292 MET cc_start: 0.8645 (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: 0.8827 (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: 0.8892 (p) REVERT: D 477 ASN cc_start: 0.8553 (OUTLIER) cc_final: 0.8246 (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: 0.8102 (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: 0.8259 (OUTLIER) cc_final: 0.7759 (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: 0.8505 (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: 0.7397 (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: 0.8464 (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: 0.8478 (mtm-85) cc_final: 0.7762 (mtp85) REVERT: G 202 MET cc_start: 0.6919 (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: 0.8990 (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: 0.7426 (OUTLIER) cc_final: 0.7119 (tm) REVERT: G 410 ILE cc_start: 0.8335 (OUTLIER) cc_final: 0.7935 (pt) REVERT: G 411 ARG cc_start: 0.8248 (OUTLIER) cc_final: 0.8040 (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: 0.7689 (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: 0.7621 (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: 0.7594 (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: 0.8627 (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: 0.8572 (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: 0.8895 (mm) REVERT: J 261 ASN cc_start: 0.9024 (t0) cc_final: 0.8736 (p0) REVERT: J 285 GLU cc_start: 0.8501 (tm-30) cc_final: 0.8145 (tm-30) REVERT: J 291 GLU cc_start: 0.8611 (tm-30) cc_final: 0.8286 (tm-30) REVERT: J 361 GLU cc_start: 0.8694 (pm20) cc_final: 0.7672 (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: 0.9054 (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: 0.8321 (tt0) cc_final: 0.8027 (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: 0.8526 (OUTLIER) cc_final: 0.7967 (pm20) REVERT: K 386 ASN cc_start: 0.8226 (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: 0.8687 (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: 0.8042 (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: 0.6921 (pm20) REVERT: L 373 LEU cc_start: 0.8606 (OUTLIER) cc_final: 0.8108 (pp) REVERT: L 410 ILE cc_start: 0.8338 (OUTLIER) cc_final: 0.7626 (pt) REVERT: L 421 GLN cc_start: 0.8701 (OUTLIER) cc_final: 0.8313 (mt0) REVERT: L 422 ILE cc_start: 0.9050 (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: 0.9248 (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: 0.7782 (mt0) REVERT: M 281 LYS cc_start: 0.9499 (ttpt) cc_final: 0.9060 (ttpp) REVERT: M 292 MET cc_start: 0.8509 (tpp) cc_final: 0.8296 (ttm) REVERT: M 310 ILE cc_start: 0.9412 (OUTLIER) cc_final: 0.9158 (mt) REVERT: M 361 GLU cc_start: 0.8371 (pm20) cc_final: 0.6707 (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: 0.8476 (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: 0.8295 (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: 0.8602 (pm20) cc_final: 0.7678 (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: 0.7529 (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: 0.8967 (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: 0.7563 (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: 0.8449 (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: 0.9447 (mp) cc_final: 0.9169 (mt) outliers start: 420 outliers final: 254 residues processed: 1364 average time/residue: 0.2214 time to fit residues: 522.0542 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 : 1.467 ------------------------------------------------------------------------------- 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... ** 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 = 0.3400 r_free = 0.3400 target = 0.127197 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2922 r_free = 0.2922 target = 0.091683 restraints weight = 57450.170| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.2975 r_free = 0.2975 target = 0.095319 restraints weight = 32939.937| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3010 r_free = 0.3010 target = 0.097768 restraints weight = 23088.865| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3032 r_free = 0.3032 target = 0.099389 restraints weight = 18448.410| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 47)----------------| | r_work = 0.3047 r_free = 0.3047 target = 0.100431 restraints weight = 15998.755| |-----------------------------------------------------------------------------| r_work (final): 0.3060 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8436 moved from start: 0.5047 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 11.401 56385 Z= 0.374 Chirality : 0.047 0.226 6750 Planarity : 0.005 0.065 7260 Dihedral : 6.126 53.347 5755 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 8.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 10.25 % Allowed : 23.46 % Favored : 66.29 % 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: -2.15 (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 0.015 0.001 TRP O 309 HIS 0.020 0.001 HIS J 463 Details of bonding type rmsd/Z covalent geometry : bond 0.00452 / 0.19 (41550) covalent geometry : angle 0.75015 / 0.37 (56385) hydrogen bonds : bond 0.04554 / 3.09 ( 1825) hydrogen bonds : angle 4.77661 / 3.28 ( 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 1510 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 463 poor density : 1047 time to evaluate : 1.534 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: 0.8852 (mm-40) cc_final: 0.8106 (mm-40) REVERT: A 192 ASP cc_start: 0.8733 (m-30) cc_final: 0.8503 (m-30) REVERT: A 252 MET cc_start: 0.7758 (ppp) cc_final: 0.7406 (ppp) REVERT: A 261 ASN cc_start: 0.9409 (t0) cc_final: 0.8915 (p0) REVERT: A 289 PHE cc_start: 0.8059 (t80) cc_final: 0.7221 (t80) REVERT: A 292 MET cc_start: 0.8346 (mtt) cc_final: 0.8006 (mtt) REVERT: A 310 ILE cc_start: 0.9525 (OUTLIER) cc_final: 0.9092 (mt) REVERT: A 361 GLU cc_start: 0.8408 (pm20) cc_final: 0.7072 (pm20) REVERT: A 392 LYS cc_start: 0.9055 (mptt) cc_final: 0.8835 (mptt) REVERT: A 410 ILE cc_start: 0.8641 (OUTLIER) cc_final: 0.8419 (tt) REVERT: A 415 ARG cc_start: 0.7459 (OUTLIER) cc_final: 0.7058 (ptt90) REVERT: A 421 GLN cc_start: 0.8498 (OUTLIER) cc_final: 0.7545 (pt0) REVERT: A 475 ASP cc_start: 0.8650 (m-30) cc_final: 0.8425 (m-30) REVERT: A 479 ASP cc_start: 0.8186 (t0) cc_final: 0.7822 (t0) REVERT: A 525 ASP cc_start: 0.7944 (OUTLIER) cc_final: 0.7707 (t0) REVERT: A 549 TRP cc_start: 0.9087 (m100) cc_final: 0.8824 (m100) REVERT: B 178 GLN cc_start: 0.8996 (mm-40) cc_final: 0.8386 (mm-40) REVERT: B 281 LYS cc_start: 0.8898 (ptmm) cc_final: 0.8575 (ptmm) REVERT: B 318 LEU cc_start: 0.9022 (tt) cc_final: 0.8622 (tt) REVERT: B 319 GLU cc_start: 0.8545 (pt0) cc_final: 0.8277 (pt0) REVERT: B 361 GLU cc_start: 0.8675 (pm20) cc_final: 0.7126 (pm20) REVERT: B 378 ASN cc_start: 0.9378 (m-40) cc_final: 0.9076 (m-40) REVERT: B 410 ILE cc_start: 0.8870 (OUTLIER) cc_final: 0.8140 (pt) REVERT: B 411 ARG cc_start: 0.8120 (OUTLIER) cc_final: 0.7676 (ttm170) REVERT: B 432 ASN cc_start: 0.8867 (p0) cc_final: 0.8611 (p0) REVERT: B 502 LYS cc_start: 0.9233 (mtpp) cc_final: 0.8834 (mttt) REVERT: B 548 LYS cc_start: 0.8952 (tttt) cc_final: 0.8297 (ttpt) REVERT: B 555 ASP cc_start: 0.7910 (m-30) cc_final: 0.7343 (t0) REVERT: C 178 GLN cc_start: 0.8601 (mm-40) cc_final: 0.8095 (mm-40) REVERT: C 285 GLU cc_start: 0.8585 (pp20) cc_final: 0.7913 (pp20) REVERT: C 347 LEU cc_start: 0.4146 (OUTLIER) cc_final: 0.3622 (mt) REVERT: C 477 ASN cc_start: 0.9267 (t0) cc_final: 0.8926 (t0) REVERT: C 479 ASP cc_start: 0.8264 (t0) cc_final: 0.7857 (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: 0.8956 (OUTLIER) cc_final: 0.8266 (ptp90) REVERT: D 260 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.8075 (mt0) REVERT: D 276 ASN cc_start: 0.8953 (t0) cc_final: 0.8715 (t0) REVERT: D 285 GLU cc_start: 0.8634 (pp20) cc_final: 0.8417 (pp20) REVERT: D 289 PHE cc_start: 0.7710 (OUTLIER) cc_final: 0.6816 (t80) REVERT: D 292 MET cc_start: 0.8524 (OUTLIER) cc_final: 0.8297 (tpp) REVERT: D 403 HIS cc_start: 0.9447 (p-80) cc_final: 0.9233 (p-80) REVERT: D 410 ILE cc_start: 0.8796 (OUTLIER) cc_final: 0.8168 (pt) REVERT: D 411 ARG cc_start: 0.7974 (OUTLIER) cc_final: 0.7476 (ptp90) REVERT: D 453 THR cc_start: 0.9243 (m) cc_final: 0.8957 (p) REVERT: D 477 ASN cc_start: 0.8529 (OUTLIER) cc_final: 0.8259 (t0) REVERT: D 532 ASN cc_start: 0.8500 (m-40) cc_final: 0.8099 (t0) REVERT: E 178 GLN cc_start: 0.8873 (mm-40) cc_final: 0.8425 (mm-40) REVERT: E 272 TYR cc_start: 0.8729 (t80) cc_final: 0.8278 (t80) REVERT: E 285 GLU cc_start: 0.8479 (pp20) cc_final: 0.7921 (pp20) REVERT: E 289 PHE cc_start: 0.7568 (OUTLIER) cc_final: 0.7301 (t80) REVERT: E 291 GLU cc_start: 0.8882 (tm-30) cc_final: 0.8604 (tm-30) REVERT: E 292 MET cc_start: 0.8429 (OUTLIER) cc_final: 0.8161 (tpp) REVERT: E 361 GLU cc_start: 0.8755 (pm20) cc_final: 0.7951 (pm20) REVERT: E 386 ASN cc_start: 0.7784 (p0) cc_final: 0.7167 (p0) REVERT: E 402 GLU cc_start: 0.7800 (pm20) cc_final: 0.7177 (pm20) REVERT: E 410 ILE cc_start: 0.8321 (OUTLIER) cc_final: 0.7773 (pt) REVERT: E 467 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8697 (tt) REVERT: F 178 GLN cc_start: 0.8903 (mm-40) cc_final: 0.8208 (mm-40) REVERT: F 224 ASN cc_start: 0.7451 (t0) cc_final: 0.7101 (p0) REVERT: F 289 PHE cc_start: 0.8051 (OUTLIER) cc_final: 0.7329 (t80) REVERT: F 361 GLU cc_start: 0.8776 (pm20) cc_final: 0.7719 (pm20) REVERT: F 386 ASN cc_start: 0.7872 (p0) cc_final: 0.7653 (p0) REVERT: F 463 HIS cc_start: 0.8887 (OUTLIER) cc_final: 0.6133 (t-90) REVERT: F 502 LYS cc_start: 0.8804 (mttp) cc_final: 0.8363 (mtpp) REVERT: F 512 MET cc_start: 0.8994 (mtt) cc_final: 0.8717 (mtt) REVERT: F 514 GLU cc_start: 0.9069 (pp20) cc_final: 0.8344 (pp20) REVERT: F 517 GLU cc_start: 0.8432 (tm-30) cc_final: 0.7566 (pm20) REVERT: F 548 LYS cc_start: 0.9111 (tttp) cc_final: 0.8799 (ttpt) REVERT: F 549 TRP cc_start: 0.9174 (m100) cc_final: 0.8586 (m100) REVERT: G 178 GLN cc_start: 0.8505 (mm-40) cc_final: 0.8017 (mm-40) REVERT: G 193 ARG cc_start: 0.8579 (mtm-85) cc_final: 0.7807 (mtp85) REVERT: G 289 PHE cc_start: 0.8054 (OUTLIER) cc_final: 0.7674 (t80) REVERT: G 304 VAL cc_start: 0.9725 (OUTLIER) cc_final: 0.9419 (m) REVERT: G 310 ILE cc_start: 0.9525 (OUTLIER) cc_final: 0.9176 (mt) REVERT: G 329 ILE cc_start: 0.7798 (OUTLIER) cc_final: 0.7527 (pt) REVERT: G 372 VAL cc_start: 0.9266 (m) cc_final: 0.8867 (p) REVERT: G 393 LEU cc_start: 0.7638 (OUTLIER) cc_final: 0.7404 (tm) REVERT: G 410 ILE cc_start: 0.8351 (OUTLIER) cc_final: 0.7951 (pt) REVERT: G 411 ARG cc_start: 0.8271 (OUTLIER) cc_final: 0.8002 (ptp90) REVERT: G 540 TRP cc_start: 0.9052 (t60) cc_final: 0.8036 (t60) REVERT: H 178 GLN cc_start: 0.8648 (mm-40) cc_final: 0.7976 (mm-40) REVERT: H 213 ARG cc_start: 0.8499 (ptp-170) cc_final: 0.7723 (ptm160) REVERT: H 224 ASN cc_start: 0.7800 (t0) cc_final: 0.7021 (p0) REVERT: H 310 ILE cc_start: 0.9382 (OUTLIER) cc_final: 0.8948 (mt) REVERT: H 352 PHE cc_start: 0.8615 (p90) cc_final: 0.7937 (p90) REVERT: H 402 GLU cc_start: 0.8278 (pm20) cc_final: 0.7593 (pm20) REVERT: H 416 PHE cc_start: 0.9396 (m-80) cc_final: 0.9067 (m-10) REVERT: H 517 GLU cc_start: 0.8482 (tm-30) cc_final: 0.7629 (tm-30) REVERT: H 540 TRP cc_start: 0.8944 (t60) cc_final: 0.8401 (t60) REVERT: I 178 GLN cc_start: 0.8875 (mm-40) cc_final: 0.8055 (mm-40) REVERT: I 285 GLU cc_start: 0.8762 (pp20) cc_final: 0.8254 (pp20) REVERT: I 376 GLN cc_start: 0.8731 (OUTLIER) cc_final: 0.7985 (mm-40) REVERT: I 377 GLU cc_start: 0.8699 (pm20) cc_final: 0.8418 (pm20) REVERT: I 410 ILE cc_start: 0.8644 (OUTLIER) cc_final: 0.7980 (pt) REVERT: I 411 ARG cc_start: 0.8205 (OUTLIER) cc_final: 0.7891 (ptp90) REVERT: I 421 GLN cc_start: 0.8669 (OUTLIER) cc_final: 0.8311 (mp10) REVERT: I 423 GLU cc_start: 0.8926 (tt0) cc_final: 0.8567 (tt0) REVERT: I 430 ASP cc_start: 0.8944 (OUTLIER) cc_final: 0.8662 (t0) REVERT: I 479 ASP cc_start: 0.8653 (t0) cc_final: 0.7832 (t0) REVERT: I 502 LYS cc_start: 0.8943 (mttp) cc_final: 0.8720 (mtmm) REVERT: I 517 GLU cc_start: 0.8593 (OUTLIER) cc_final: 0.7740 (tm-30) REVERT: I 540 TRP cc_start: 0.9137 (t60) cc_final: 0.8400 (t60) REVERT: J 178 GLN cc_start: 0.8625 (mm-40) cc_final: 0.7810 (mm-40) REVERT: J 207 ILE cc_start: 0.9118 (OUTLIER) cc_final: 0.8910 (mm) REVERT: J 261 ASN cc_start: 0.9106 (t0) cc_final: 0.8693 (p0) REVERT: J 285 GLU cc_start: 0.8519 (tm-30) cc_final: 0.8314 (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: 0.7676 (pm20) REVERT: J 479 ASP cc_start: 0.8987 (t0) cc_final: 0.8428 (t0) REVERT: J 502 LYS cc_start: 0.8766 (mttp) cc_final: 0.8245 (mtpp) REVERT: K 182 VAL cc_start: 0.9391 (t) cc_final: 0.9190 (m) REVERT: K 192 ASP cc_start: 0.8685 (m-30) cc_final: 0.8247 (m-30) REVERT: K 209 THR cc_start: 0.8828 (OUTLIER) cc_final: 0.8506 (p) REVERT: K 361 GLU cc_start: 0.8848 (pm20) cc_final: 0.7841 (pm20) REVERT: K 377 GLU cc_start: 0.8553 (OUTLIER) cc_final: 0.7983 (pm20) REVERT: K 479 ASP cc_start: 0.8513 (t70) cc_final: 0.8086 (t0) REVERT: K 514 GLU cc_start: 0.9054 (pp20) cc_final: 0.8769 (pp20) REVERT: K 533 ILE cc_start: 0.9336 (OUTLIER) cc_final: 0.9097 (tt) REVERT: L 178 GLN cc_start: 0.8678 (mm-40) cc_final: 0.7884 (mm-40) REVERT: L 218 GLU cc_start: 0.8784 (tt0) cc_final: 0.8247 (tt0) REVERT: L 252 MET cc_start: 0.8151 (ppp) cc_final: 0.7605 (ppp) REVERT: L 289 PHE cc_start: 0.8090 (OUTLIER) cc_final: 0.7801 (t80) REVERT: L 310 ILE cc_start: 0.9471 (OUTLIER) cc_final: 0.8961 (mt) REVERT: L 319 GLU cc_start: 0.8718 (pt0) cc_final: 0.8433 (pt0) REVERT: L 361 GLU cc_start: 0.8333 (pm20) cc_final: 0.6986 (pm20) REVERT: L 410 ILE cc_start: 0.8317 (OUTLIER) cc_final: 0.7596 (pt) REVERT: L 514 GLU cc_start: 0.8916 (pp20) cc_final: 0.8532 (pp20) REVERT: L 528 GLU cc_start: 0.8332 (tp30) cc_final: 0.8069 (mm-30) REVERT: L 548 LYS cc_start: 0.9231 (OUTLIER) cc_final: 0.8863 (ttpt) REVERT: M 178 GLN cc_start: 0.8763 (mm-40) cc_final: 0.7630 (mm-40) REVERT: M 212 GLU cc_start: 0.9106 (tp30) cc_final: 0.8756 (tp30) REVERT: M 252 MET cc_start: 0.8337 (ppp) cc_final: 0.8070 (ppp) REVERT: M 281 LYS cc_start: 0.9490 (ttpt) cc_final: 0.9038 (ttpp) REVERT: M 310 ILE cc_start: 0.9479 (OUTLIER) cc_final: 0.9193 (mt) REVERT: M 318 LEU cc_start: 0.8654 (tt) cc_final: 0.8069 (tt) REVERT: M 361 GLU cc_start: 0.8366 (pm20) cc_final: 0.6624 (pm20) REVERT: M 376 GLN cc_start: 0.8772 (OUTLIER) cc_final: 0.8412 (mp10) REVERT: M 410 ILE cc_start: 0.8690 (OUTLIER) cc_final: 0.7984 (pt) REVERT: M 479 ASP cc_start: 0.8409 (t0) cc_final: 0.7515 (t0) REVERT: M 498 ARG cc_start: 0.8728 (tpp80) cc_final: 0.8176 (mpp80) REVERT: M 517 GLU cc_start: 0.8141 (tm-30) cc_final: 0.7491 (tm-30) REVERT: N 178 GLN cc_start: 0.8684 (mm-40) cc_final: 0.7260 (mm-40) REVERT: N 207 ILE cc_start: 0.8994 (OUTLIER) cc_final: 0.8691 (mm) REVERT: N 266 ASN cc_start: 0.9109 (t0) cc_final: 0.8849 (t0) REVERT: N 276 ASN cc_start: 0.8875 (t0) cc_final: 0.8575 (t0) REVERT: N 320 ARG cc_start: 0.7849 (mtt-85) cc_final: 0.7078 (ttm170) REVERT: N 361 GLU cc_start: 0.8602 (pm20) cc_final: 0.7669 (pm20) REVERT: N 392 LYS cc_start: 0.8623 (mptt) cc_final: 0.8377 (mmtm) REVERT: N 413 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8836 (tm) REVERT: N 452 ARG cc_start: 0.7745 (mtp-110) cc_final: 0.7409 (ttt90) REVERT: N 479 ASP cc_start: 0.8637 (t0) cc_final: 0.8216 (t0) REVERT: N 512 MET cc_start: 0.9047 (mtt) cc_final: 0.8797 (mtp) REVERT: N 514 GLU cc_start: 0.9006 (OUTLIER) cc_final: 0.8766 (pt0) REVERT: N 517 GLU cc_start: 0.8524 (OUTLIER) cc_final: 0.8044 (tm-30) REVERT: N 525 ASP cc_start: 0.8529 (OUTLIER) cc_final: 0.8178 (m-30) REVERT: N 532 ASN cc_start: 0.9037 (m-40) cc_final: 0.8026 (t0) REVERT: N 549 TRP cc_start: 0.9392 (m100) cc_final: 0.8879 (m100) REVERT: N 556 ARG cc_start: 0.6980 (mmm160) cc_final: 0.6444 (mmp80) REVERT: O 178 GLN cc_start: 0.8691 (mm-40) cc_final: 0.8304 (mm-40) REVERT: O 224 ASN cc_start: 0.8187 (t0) cc_final: 0.7843 (p0) REVERT: O 266 ASN cc_start: 0.8980 (t0) cc_final: 0.8713 (t0) REVERT: O 267 ILE cc_start: 0.8471 (mm) cc_final: 0.8199 (mm) REVERT: O 289 PHE cc_start: 0.8317 (t80) cc_final: 0.8041 (t80) REVERT: O 326 SER cc_start: 0.8781 (OUTLIER) cc_final: 0.8241 (p) REVERT: O 353 ILE cc_start: 0.8663 (pp) cc_final: 0.8286 (pt) REVERT: O 522 LEU cc_start: 0.9461 (mp) cc_final: 0.9183 (mt) outliers start: 463 outliers final: 326 residues processed: 1365 average time/residue: 0.2149 time to fit residues: 509.1346 Evaluate side-chains 1385 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 378 poor density : 1007 time to evaluate : 1.478 ------------------------------------------------------------------------------- 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 461 VAL 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 252 MET 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 G residue 529 SER 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 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 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: 0.9980 chunk 510 optimal weight: 0.9980 chunk 245 optimal weight: 1.9990 chunk 118 optimal weight: 1.9990 chunk 177 optimal weight: 5.9990 chunk 171 optimal weight: 0.6980 chunk 4 optimal weight: 1.9990 chunk 75 optimal weight: 5.9990 chunk 287 optimal weight: 0.1980 chunk 135 optimal weight: 1.9990 chunk 320 optimal weight: 0.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 482 GLN ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 432 ASN ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN C 463 HIS ** 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 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 = 0.3878 r_free = 0.3878 target = 0.165738 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3386 r_free = 0.3386 target = 0.124402 restraints weight = 53034.387| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3443 r_free = 0.3443 target = 0.129030 restraints weight = 30833.238| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.132003 restraints weight = 22385.538| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.3496 r_free = 0.3496 target = 0.133545 restraints weight = 18566.014| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.134830 restraints weight = 16697.402| |-----------------------------------------------------------------------------| r_work (final): 0.3029 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8510 moved from start: 0.5258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 41550 Z= 0.149 Angle : 0.723 11.467 56385 Z= 0.358 Chirality : 0.047 0.212 6750 Planarity : 0.005 0.064 7260 Dihedral : 5.878 51.831 5753 Min Nonbonded Distance : 2.378 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.52 % Favored : 95.48 % Rotamer: Outliers : 9.72 % Allowed : 24.56 % Favored : 65.71 % 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: -2.47 (0.11), residues: 5310 helix: -1.83 (0.20), residues: 630 sheet: -1.06 (0.10), residues: 2460 loop : -2.12 (0.12), residues: 2220 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 411 TYR 0.021 0.002 TYR H 272 PHE 0.022 0.002 PHE G 289 TRP 0.015 0.001 TRP B 540 HIS 0.013 0.001 HIS F 463 Details of bonding type rmsd/Z covalent geometry : bond 0.00359 / 0.15 (41550) covalent geometry : angle 0.72330 / 0.36 (56385) hydrogen bonds : bond 0.04199 / 2.84 ( 1825) hydrogen bonds : angle 4.60819 / 3.17 ( 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 1507 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 439 poor density : 1068 time to evaluate : 1.526 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: 0.9049 (mm-40) cc_final: 0.8733 (mm-40) REVERT: A 252 MET cc_start: 0.7911 (ppp) cc_final: 0.7562 (ppp) REVERT: A 261 ASN cc_start: 0.9341 (t0) cc_final: 0.8947 (p0) REVERT: A 289 PHE cc_start: 0.8030 (t80) cc_final: 0.7198 (t80) REVERT: A 292 MET cc_start: 0.8390 (mtt) cc_final: 0.8056 (mtt) REVERT: A 306 LEU cc_start: 0.8620 (tt) cc_final: 0.8271 (mm) REVERT: A 361 GLU cc_start: 0.8458 (pm20) cc_final: 0.7207 (pm20) REVERT: A 410 ILE cc_start: 0.8805 (OUTLIER) cc_final: 0.7986 (pt) REVERT: A 475 ASP cc_start: 0.8624 (m-30) cc_final: 0.8385 (m-30) REVERT: A 479 ASP cc_start: 0.8304 (t0) cc_final: 0.7783 (t0) REVERT: A 486 PHE cc_start: 0.7686 (OUTLIER) cc_final: 0.7201 (m-10) REVERT: A 492 LEU cc_start: 0.8083 (OUTLIER) cc_final: 0.7835 (tp) REVERT: A 525 ASP cc_start: 0.7825 (OUTLIER) cc_final: 0.7583 (t0) REVERT: A 549 TRP cc_start: 0.9054 (m100) cc_final: 0.8824 (m100) REVERT: B 178 GLN cc_start: 0.8915 (mm-40) cc_final: 0.8482 (mm-40) REVERT: B 281 LYS cc_start: 0.8864 (ptmm) cc_final: 0.8440 (ptmm) REVERT: B 310 ILE cc_start: 0.9267 (OUTLIER) cc_final: 0.8879 (mt) REVERT: B 318 LEU cc_start: 0.9090 (tt) cc_final: 0.8705 (tt) REVERT: B 319 GLU cc_start: 0.8544 (pt0) cc_final: 0.8287 (pt0) REVERT: B 325 TRP cc_start: 0.9237 (m100) cc_final: 0.8546 (m100) REVERT: B 361 GLU cc_start: 0.8677 (pm20) cc_final: 0.7208 (pm20) REVERT: B 411 ARG cc_start: 0.8194 (OUTLIER) cc_final: 0.7837 (ttm170) REVERT: B 432 ASN cc_start: 0.8836 (OUTLIER) cc_final: 0.8628 (p0) REVERT: B 477 ASN cc_start: 0.9286 (t0) cc_final: 0.8875 (t0) REVERT: B 548 LYS cc_start: 0.9001 (tttt) cc_final: 0.8412 (ttpt) REVERT: B 555 ASP cc_start: 0.7636 (m-30) cc_final: 0.7281 (t0) REVERT: C 178 GLN cc_start: 0.8591 (mm-40) cc_final: 0.7696 (mm-40) REVERT: C 285 GLU cc_start: 0.8532 (pp20) cc_final: 0.7861 (pp20) REVERT: C 289 PHE cc_start: 0.7746 (OUTLIER) cc_final: 0.7271 (t80) REVERT: C 347 LEU cc_start: 0.4119 (OUTLIER) cc_final: 0.3647 (mt) REVERT: C 364 GLN cc_start: 0.8570 (tm-30) cc_final: 0.8352 (tt0) REVERT: C 477 ASN cc_start: 0.9267 (t0) cc_final: 0.8935 (t0) REVERT: C 479 ASP cc_start: 0.8472 (t0) cc_final: 0.8075 (t0) REVERT: C 514 GLU cc_start: 0.8720 (OUTLIER) cc_final: 0.8507 (pp20) REVERT: D 178 GLN cc_start: 0.8459 (mm-40) cc_final: 0.7940 (mm-40) REVERT: D 213 ARG cc_start: 0.9039 (OUTLIER) cc_final: 0.8374 (ptp90) REVERT: D 276 ASN cc_start: 0.8980 (t0) cc_final: 0.8631 (t0) REVERT: D 285 GLU cc_start: 0.8627 (pp20) cc_final: 0.8413 (pp20) REVERT: D 289 PHE cc_start: 0.7598 (OUTLIER) cc_final: 0.6843 (t80) REVERT: D 292 MET cc_start: 0.8473 (tpp) cc_final: 0.8250 (tpp) REVERT: D 386 ASN cc_start: 0.7630 (p0) cc_final: 0.7356 (p0) REVERT: D 403 HIS cc_start: 0.9400 (p-80) cc_final: 0.9189 (p-80) REVERT: D 410 ILE cc_start: 0.9020 (OUTLIER) cc_final: 0.8451 (pt) REVERT: D 411 ARG cc_start: 0.8111 (OUTLIER) cc_final: 0.7487 (ttm170) REVERT: D 532 ASN cc_start: 0.8508 (m-40) cc_final: 0.8187 (t0) REVERT: E 178 GLN cc_start: 0.8840 (mm-40) cc_final: 0.8601 (mm-40) REVERT: E 252 MET cc_start: 0.8317 (ppp) cc_final: 0.8077 (ppp) REVERT: E 272 TYR cc_start: 0.8627 (t80) cc_final: 0.8304 (t80) REVERT: E 285 GLU cc_start: 0.8393 (pp20) cc_final: 0.7834 (pp20) REVERT: E 289 PHE cc_start: 0.7477 (OUTLIER) cc_final: 0.7191 (t80) REVERT: E 292 MET cc_start: 0.8371 (OUTLIER) cc_final: 0.8016 (tpp) REVERT: E 335 LEU cc_start: 0.6931 (OUTLIER) cc_final: 0.6688 (tt) REVERT: E 361 GLU cc_start: 0.8678 (pm20) cc_final: 0.7997 (pm20) REVERT: E 386 ASN cc_start: 0.7746 (p0) cc_final: 0.7195 (p0) REVERT: E 402 GLU cc_start: 0.7475 (pm20) cc_final: 0.6929 (pm20) REVERT: E 410 ILE cc_start: 0.8475 (OUTLIER) cc_final: 0.7915 (pt) REVERT: E 467 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8745 (tt) REVERT: E 540 TRP cc_start: 0.9147 (t60) cc_final: 0.8215 (t60) REVERT: F 178 GLN cc_start: 0.8886 (mm-40) cc_final: 0.8195 (mm-40) REVERT: F 224 ASN cc_start: 0.7406 (t0) cc_final: 0.7185 (p0) REVERT: F 266 ASN cc_start: 0.9003 (t0) cc_final: 0.8210 (t0) REVERT: F 289 PHE cc_start: 0.7892 (OUTLIER) cc_final: 0.7186 (t80) REVERT: F 361 GLU cc_start: 0.8705 (pm20) cc_final: 0.7795 (pm20) REVERT: F 449 GLU cc_start: 0.7455 (pm20) cc_final: 0.7060 (pm20) REVERT: F 502 LYS cc_start: 0.8814 (mttp) cc_final: 0.8401 (mtpp) REVERT: F 514 GLU cc_start: 0.9030 (pp20) cc_final: 0.8356 (pp20) REVERT: F 517 GLU cc_start: 0.8441 (tm-30) cc_final: 0.7643 (tm-30) REVERT: F 548 LYS cc_start: 0.9088 (tttp) cc_final: 0.8856 (ttpt) REVERT: F 549 TRP cc_start: 0.9151 (m100) cc_final: 0.8593 (m100) REVERT: G 178 GLN cc_start: 0.8528 (mm-40) cc_final: 0.8006 (mm-40) REVERT: G 193 ARG cc_start: 0.8532 (mtm-85) cc_final: 0.7859 (mtp85) REVERT: G 252 MET cc_start: 0.8231 (ppp) cc_final: 0.7730 (ppp) REVERT: G 289 PHE cc_start: 0.7729 (OUTLIER) cc_final: 0.7294 (t80) REVERT: G 304 VAL cc_start: 0.9771 (OUTLIER) cc_final: 0.9482 (m) REVERT: G 310 ILE cc_start: 0.9570 (OUTLIER) cc_final: 0.9257 (mt) REVERT: G 329 ILE cc_start: 0.7725 (OUTLIER) cc_final: 0.7476 (pt) REVERT: G 372 VAL cc_start: 0.9232 (m) cc_final: 0.9003 (p) REVERT: G 410 ILE cc_start: 0.8448 (OUTLIER) cc_final: 0.8031 (pt) REVERT: G 411 ARG cc_start: 0.8316 (OUTLIER) cc_final: 0.8075 (ptp90) REVERT: G 424 MET cc_start: 0.8868 (ptp) cc_final: 0.8653 (ptp) REVERT: G 454 LEU cc_start: 0.9207 (tt) cc_final: 0.8894 (tt) REVERT: G 540 TRP cc_start: 0.9035 (t60) cc_final: 0.8406 (t60) REVERT: H 178 GLN cc_start: 0.8650 (mm-40) cc_final: 0.8160 (mm-40) REVERT: H 222 LEU cc_start: 0.7281 (pp) cc_final: 0.6989 (pt) REVERT: H 272 TYR cc_start: 0.8857 (t80) cc_final: 0.8642 (t80) REVERT: H 376 GLN cc_start: 0.8741 (OUTLIER) cc_final: 0.8415 (mm-40) REVERT: H 402 GLU cc_start: 0.8223 (pm20) cc_final: 0.7568 (pm20) REVERT: H 416 PHE cc_start: 0.9318 (m-80) cc_final: 0.8995 (m-10) REVERT: H 514 GLU cc_start: 0.9092 (pp20) cc_final: 0.8590 (pt0) REVERT: H 517 GLU cc_start: 0.8351 (tm-30) cc_final: 0.7559 (tm-30) REVERT: H 540 TRP cc_start: 0.8942 (t60) cc_final: 0.8514 (t60) REVERT: I 178 GLN cc_start: 0.8752 (mm-40) cc_final: 0.8181 (mm-40) REVERT: I 195 TYR cc_start: 0.8826 (m-10) cc_final: 0.8455 (m-10) REVERT: I 285 GLU cc_start: 0.8623 (pp20) cc_final: 0.8021 (pp20) REVERT: I 290 ILE cc_start: 0.7522 (OUTLIER) cc_final: 0.7275 (pp) REVERT: I 376 GLN cc_start: 0.8743 (OUTLIER) cc_final: 0.7993 (mm-40) REVERT: I 410 ILE cc_start: 0.8728 (OUTLIER) cc_final: 0.8117 (pt) REVERT: I 411 ARG cc_start: 0.8258 (OUTLIER) cc_final: 0.7988 (ptp90) REVERT: I 421 GLN cc_start: 0.8676 (OUTLIER) cc_final: 0.8384 (mp10) REVERT: I 423 GLU cc_start: 0.8900 (tt0) cc_final: 0.8580 (tt0) REVERT: I 479 ASP cc_start: 0.8733 (t0) cc_final: 0.7921 (t0) REVERT: I 517 GLU cc_start: 0.8489 (OUTLIER) cc_final: 0.7719 (tm-30) REVERT: I 540 TRP cc_start: 0.9169 (t60) cc_final: 0.8500 (t60) REVERT: J 178 GLN cc_start: 0.8584 (mm-40) cc_final: 0.7839 (mm-40) REVERT: J 261 ASN cc_start: 0.9059 (t0) cc_final: 0.8670 (p0) REVERT: J 318 LEU cc_start: 0.8987 (tt) cc_final: 0.8378 (tt) REVERT: J 361 GLU cc_start: 0.8729 (pm20) cc_final: 0.7633 (pm20) REVERT: J 378 ASN cc_start: 0.9289 (m110) cc_final: 0.9043 (m110) REVERT: J 479 ASP cc_start: 0.8908 (t0) cc_final: 0.8298 (t0) REVERT: J 496 LEU cc_start: 0.9488 (OUTLIER) cc_final: 0.9183 (tt) REVERT: J 502 LYS cc_start: 0.8832 (mttp) cc_final: 0.8428 (mtpp) REVERT: J 549 TRP cc_start: 0.9408 (m100) cc_final: 0.9009 (m100) REVERT: K 192 ASP cc_start: 0.8597 (m-30) cc_final: 0.8115 (m-30) REVERT: K 193 ARG cc_start: 0.8289 (mtm-85) cc_final: 0.7797 (mtp85) REVERT: K 209 THR cc_start: 0.8817 (OUTLIER) cc_final: 0.8592 (p) REVERT: K 220 GLN cc_start: 0.8805 (tp-100) cc_final: 0.8508 (tp-100) REVERT: K 361 GLU cc_start: 0.8884 (pm20) cc_final: 0.7959 (pm20) REVERT: K 377 GLU cc_start: 0.8521 (OUTLIER) cc_final: 0.7572 (mp0) REVERT: K 386 ASN cc_start: 0.8457 (p0) cc_final: 0.8123 (p0) REVERT: K 423 GLU cc_start: 0.8735 (tt0) cc_final: 0.8319 (tt0) REVERT: K 479 ASP cc_start: 0.8560 (t70) cc_final: 0.8159 (t0) REVERT: L 178 GLN cc_start: 0.8499 (mm-40) cc_final: 0.7735 (mm-40) REVERT: L 252 MET cc_start: 0.8203 (ppp) cc_final: 0.7818 (ppp) REVERT: L 289 PHE cc_start: 0.8217 (OUTLIER) cc_final: 0.7839 (t80) REVERT: L 310 ILE cc_start: 0.9563 (OUTLIER) cc_final: 0.9015 (mt) REVERT: L 319 GLU cc_start: 0.8677 (pt0) cc_final: 0.8455 (pt0) REVERT: L 361 GLU cc_start: 0.8403 (pm20) cc_final: 0.7071 (pm20) REVERT: L 410 ILE cc_start: 0.8470 (OUTLIER) cc_final: 0.7743 (pt) REVERT: L 422 ILE cc_start: 0.9117 (mm) cc_final: 0.8875 (mm) REVERT: L 514 GLU cc_start: 0.8921 (pp20) cc_final: 0.8643 (pp20) REVERT: L 528 GLU cc_start: 0.8111 (tp30) cc_final: 0.7893 (mm-30) REVERT: L 532 ASN cc_start: 0.9039 (m-40) cc_final: 0.8430 (t0) REVERT: L 548 LYS cc_start: 0.9251 (OUTLIER) cc_final: 0.8910 (ttpt) REVERT: M 178 GLN cc_start: 0.8692 (mm-40) cc_final: 0.8011 (mm-40) REVERT: M 212 GLU cc_start: 0.8991 (tp30) cc_final: 0.8565 (tp30) REVERT: M 252 MET cc_start: 0.8342 (ppp) cc_final: 0.8042 (ppp) REVERT: M 281 LYS cc_start: 0.9458 (ttpt) cc_final: 0.9106 (ttpp) REVERT: M 310 ILE cc_start: 0.9570 (OUTLIER) cc_final: 0.9346 (mt) REVERT: M 318 LEU cc_start: 0.8888 (tt) cc_final: 0.8341 (tt) REVERT: M 361 GLU cc_start: 0.8339 (pm20) cc_final: 0.6652 (pm20) REVERT: M 373 LEU cc_start: 0.8629 (OUTLIER) cc_final: 0.8399 (tt) REVERT: M 376 GLN cc_start: 0.8683 (OUTLIER) cc_final: 0.8054 (mp10) REVERT: M 386 ASN cc_start: 0.8952 (p0) cc_final: 0.8537 (p0) REVERT: M 410 ILE cc_start: 0.8779 (OUTLIER) cc_final: 0.8076 (pt) REVERT: M 479 ASP cc_start: 0.8473 (t0) cc_final: 0.7661 (t0) REVERT: M 498 ARG cc_start: 0.8735 (tpp80) cc_final: 0.8212 (mpp80) REVERT: M 517 GLU cc_start: 0.7993 (tm-30) cc_final: 0.7345 (tm-30) REVERT: M 547 GLN cc_start: 0.9167 (tt0) cc_final: 0.8953 (tt0) REVERT: N 177 ARG cc_start: 0.8902 (mmm-85) cc_final: 0.8554 (mtp85) REVERT: N 178 GLN cc_start: 0.8655 (mm-40) cc_final: 0.7305 (mm-40) REVERT: N 207 ILE cc_start: 0.8913 (OUTLIER) cc_final: 0.8552 (mm) REVERT: N 266 ASN cc_start: 0.9089 (t0) cc_final: 0.8847 (t0) REVERT: N 276 ASN cc_start: 0.8866 (t0) cc_final: 0.8527 (t0) REVERT: N 289 PHE cc_start: 0.7703 (OUTLIER) cc_final: 0.7429 (t80) REVERT: N 361 GLU cc_start: 0.8566 (pm20) cc_final: 0.7719 (pm20) REVERT: N 376 GLN cc_start: 0.9034 (OUTLIER) cc_final: 0.8608 (mp10) REVERT: N 392 LYS cc_start: 0.8529 (mptt) cc_final: 0.8299 (mmtm) REVERT: N 413 LEU cc_start: 0.9335 (OUTLIER) cc_final: 0.8870 (tm) REVERT: N 452 ARG cc_start: 0.7786 (mtp-110) cc_final: 0.7365 (ttt90) REVERT: N 479 ASP cc_start: 0.8750 (t0) cc_final: 0.8263 (t0) REVERT: N 514 GLU cc_start: 0.9016 (OUTLIER) cc_final: 0.8778 (pt0) REVERT: N 525 ASP cc_start: 0.8235 (OUTLIER) cc_final: 0.7834 (m-30) REVERT: N 532 ASN cc_start: 0.8958 (m-40) cc_final: 0.8163 (t0) REVERT: N 549 TRP cc_start: 0.9382 (m100) cc_final: 0.8892 (m100) REVERT: N 556 ARG cc_start: 0.7071 (mmm160) cc_final: 0.6436 (mmp80) REVERT: O 178 GLN cc_start: 0.8619 (mm-40) cc_final: 0.8235 (mm-40) REVERT: O 224 ASN cc_start: 0.8195 (t0) cc_final: 0.7930 (p0) REVERT: O 266 ASN cc_start: 0.9018 (t0) cc_final: 0.8726 (t0) REVERT: O 267 ILE cc_start: 0.8550 (mm) cc_final: 0.8327 (mm) REVERT: O 289 PHE cc_start: 0.8256 (t80) cc_final: 0.7950 (t80) REVERT: O 326 SER cc_start: 0.8692 (OUTLIER) cc_final: 0.8169 (p) REVERT: O 376 GLN cc_start: 0.8495 (OUTLIER) cc_final: 0.8211 (mp10) REVERT: O 522 LEU cc_start: 0.9452 (mp) cc_final: 0.9146 (mt) outliers start: 439 outliers final: 309 residues processed: 1365 average time/residue: 0.2188 time to fit residues: 519.2513 Evaluate side-chains 1383 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 361 poor density : 1022 time to evaluate : 1.509 ------------------------------------------------------------------------------- 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 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 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 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 505 SER Chi-restraints excluded: chain A residue 507 VAL 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 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 432 ASN 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 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 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 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 367 VAL 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 428 ILE 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 514 GLU 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 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 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 D residue 554 LEU 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 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 413 LEU 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 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 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 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 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 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 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 H residue 203 VAL 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 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 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 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 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 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 305 GLU 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 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 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 496 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 372 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 480 THR Chi-restraints excluded: chain K residue 505 SER Chi-restraints excluded: chain K residue 507 VAL 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 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 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 326 SER 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 373 LEU Chi-restraints excluded: chain M residue 374 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 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 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 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 289 PHE 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 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 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 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=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 100 optimal weight: 1.9990 chunk 495 optimal weight: 3.9990 chunk 322 optimal weight: 2.9990 chunk 52 optimal weight: 2.9990 chunk 354 optimal weight: 0.7980 chunk 23 optimal weight: 6.9990 chunk 457 optimal weight: 1.9990 chunk 92 optimal weight: 1.9990 chunk 313 optimal weight: 0.9990 chunk 381 optimal weight: 1.9990 chunk 33 optimal weight: 2.9990 overall best weight: 1.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 200 GLN A 421 GLN A 463 HIS ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 547 GLN ** 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** ** 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 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 ** 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: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3768 r_free = 0.3768 target = 0.155920 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3265 r_free = 0.3265 target = 0.114771 restraints weight = 53495.144| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3323 r_free = 0.3323 target = 0.119210 restraints weight = 30950.212| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.122074 restraints weight = 22533.528| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.3381 r_free = 0.3381 target = 0.123794 restraints weight = 18676.221| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 22)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.124495 restraints weight = 16740.288| |-----------------------------------------------------------------------------| r_work (final): 0.2959 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8600 moved from start: 0.5412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.082 41550 Z= 0.240 Angle : 0.794 11.548 56385 Z= 0.398 Chirality : 0.049 0.221 6750 Planarity : 0.005 0.066 7260 Dihedral : 6.229 52.209 5753 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 9.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.71 % Favored : 94.29 % Rotamer: Outliers : 10.43 % Allowed : 24.41 % Favored : 65.16 % 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: -2.46 (0.11), residues: 5310 helix: -1.71 (0.21), residues: 630 sheet: -1.13 (0.10), residues: 2490 loop : -2.08 (0.12), residues: 2190 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG D 411 TYR 0.020 0.002 TYR H 272 PHE 0.032 0.002 PHE G 289 TRP 0.016 0.001 TRP B 540 HIS 0.006 0.001 HIS M 288 Details of bonding type rmsd/Z covalent geometry : bond 0.00581 / 0.24 (41550) covalent geometry : angle 0.79425 / 0.40 (56385) hydrogen bonds : bond 0.04867 / 3.28 ( 1825) hydrogen bonds : angle 4.84036 / 3.33 ( 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 1477 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 471 poor density : 1006 time to evaluate : 1.380 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: 0.8999 (mm-40) cc_final: 0.8268 (mm-40) REVERT: A 261 ASN cc_start: 0.9345 (t0) cc_final: 0.8938 (p0) REVERT: A 289 PHE cc_start: 0.8288 (t80) cc_final: 0.7498 (t80) REVERT: A 292 MET cc_start: 0.8521 (mtt) cc_final: 0.8178 (mtt) REVERT: A 310 ILE cc_start: 0.9598 (OUTLIER) cc_final: 0.9292 (mt) REVERT: A 361 GLU cc_start: 0.8814 (pm20) cc_final: 0.7508 (pm20) REVERT: A 410 ILE cc_start: 0.8860 (OUTLIER) cc_final: 0.8091 (pt) REVERT: A 479 ASP cc_start: 0.8406 (t0) cc_final: 0.7897 (t0) REVERT: A 492 LEU cc_start: 0.8204 (OUTLIER) cc_final: 0.7989 (tp) REVERT: A 525 ASP cc_start: 0.7752 (OUTLIER) cc_final: 0.7537 (t0) REVERT: A 549 TRP cc_start: 0.9153 (m100) cc_final: 0.8851 (m100) REVERT: B 178 GLN cc_start: 0.8945 (mm-40) cc_final: 0.8531 (mm-40) REVERT: B 310 ILE cc_start: 0.9384 (OUTLIER) cc_final: 0.9056 (mt) REVERT: B 318 LEU cc_start: 0.9083 (tt) cc_final: 0.8659 (tt) REVERT: B 361 GLU cc_start: 0.8692 (pm20) cc_final: 0.7312 (pm20) REVERT: B 411 ARG cc_start: 0.8318 (OUTLIER) cc_final: 0.7730 (ttm170) REVERT: B 477 ASN cc_start: 0.9268 (t0) cc_final: 0.8925 (t0) REVERT: B 479 ASP cc_start: 0.8404 (t0) cc_final: 0.7910 (t0) REVERT: B 548 LYS cc_start: 0.9097 (tttt) cc_final: 0.8566 (ttpt) REVERT: C 178 GLN cc_start: 0.8575 (mm-40) cc_final: 0.7375 (mm-40) REVERT: C 285 GLU cc_start: 0.8535 (pp20) cc_final: 0.7978 (pp20) REVERT: C 289 PHE cc_start: 0.8025 (OUTLIER) cc_final: 0.7815 (t80) REVERT: C 291 GLU cc_start: 0.8416 (OUTLIER) cc_final: 0.8178 (tm-30) REVERT: C 364 GLN cc_start: 0.8709 (tm-30) cc_final: 0.8429 (tt0) REVERT: C 376 GLN cc_start: 0.8727 (OUTLIER) cc_final: 0.8247 (mp10) REVERT: C 479 ASP cc_start: 0.8538 (t0) cc_final: 0.8155 (t0) REVERT: C 514 GLU cc_start: 0.8766 (pp20) cc_final: 0.8554 (pp20) REVERT: D 178 GLN cc_start: 0.8517 (mm-40) cc_final: 0.7995 (mm-40) REVERT: D 213 ARG cc_start: 0.8991 (OUTLIER) cc_final: 0.8325 (ptp90) REVERT: D 285 GLU cc_start: 0.8682 (pp20) cc_final: 0.8476 (pp20) REVERT: D 289 PHE cc_start: 0.7955 (OUTLIER) cc_final: 0.6950 (t80) REVERT: D 292 MET cc_start: 0.8486 (OUTLIER) cc_final: 0.8226 (tpp) REVERT: D 305 GLU cc_start: 0.7807 (pp20) cc_final: 0.7506 (pp20) REVERT: D 410 ILE cc_start: 0.9091 (OUTLIER) cc_final: 0.8500 (pt) REVERT: D 411 ARG cc_start: 0.8192 (OUTLIER) cc_final: 0.7664 (ptp90) REVERT: D 483 SER cc_start: 0.9499 (p) cc_final: 0.9247 (p) REVERT: D 502 LYS cc_start: 0.9081 (mttp) cc_final: 0.8870 (mttt) REVERT: D 520 ASP cc_start: 0.8936 (OUTLIER) cc_final: 0.8348 (m-30) REVERT: E 178 GLN cc_start: 0.8973 (mm-40) cc_final: 0.8308 (mm-40) REVERT: E 272 TYR cc_start: 0.8804 (t80) cc_final: 0.8184 (t80) REVERT: E 292 MET cc_start: 0.8405 (OUTLIER) cc_final: 0.8096 (tpp) REVERT: E 315 LYS cc_start: 0.8325 (tttm) cc_final: 0.7867 (tttt) REVERT: E 335 LEU cc_start: 0.7387 (OUTLIER) cc_final: 0.7143 (tt) REVERT: E 361 GLU cc_start: 0.8661 (pm20) cc_final: 0.8334 (pm20) REVERT: E 402 GLU cc_start: 0.7486 (pm20) cc_final: 0.7042 (pm20) REVERT: E 410 ILE cc_start: 0.8676 (OUTLIER) cc_final: 0.8055 (pt) REVERT: E 467 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8955 (tt) REVERT: F 178 GLN cc_start: 0.8877 (mm-40) cc_final: 0.8268 (mm-40) REVERT: F 224 ASN cc_start: 0.7671 (t0) cc_final: 0.7324 (p0) REVERT: F 289 PHE cc_start: 0.7994 (OUTLIER) cc_final: 0.7296 (t80) REVERT: F 361 GLU cc_start: 0.8655 (pm20) cc_final: 0.7264 (pm20) REVERT: F 423 GLU cc_start: 0.8685 (tt0) cc_final: 0.8292 (tt0) REVERT: F 463 HIS cc_start: 0.8703 (OUTLIER) cc_final: 0.6010 (t-90) REVERT: F 502 LYS cc_start: 0.8887 (mttp) cc_final: 0.8501 (mtpp) REVERT: F 514 GLU cc_start: 0.9143 (pp20) cc_final: 0.8832 (pt0) REVERT: F 517 GLU cc_start: 0.8635 (tm-30) cc_final: 0.7641 (pm20) REVERT: F 522 LEU cc_start: 0.9457 (mt) cc_final: 0.9175 (mp) REVERT: F 548 LYS cc_start: 0.9076 (tttp) cc_final: 0.8872 (ttpt) REVERT: F 549 TRP cc_start: 0.9232 (m100) cc_final: 0.8604 (m100) REVERT: G 178 GLN cc_start: 0.8564 (mm-40) cc_final: 0.8185 (mm-40) REVERT: G 193 ARG cc_start: 0.8570 (mtm-85) cc_final: 0.7918 (mtp85) REVERT: G 252 MET cc_start: 0.8207 (ppp) cc_final: 0.7550 (ppp) REVERT: G 289 PHE cc_start: 0.8029 (OUTLIER) cc_final: 0.7805 (t80) REVERT: G 304 VAL cc_start: 0.9761 (OUTLIER) cc_final: 0.9466 (m) REVERT: G 310 ILE cc_start: 0.9662 (OUTLIER) cc_final: 0.9394 (mt) REVERT: G 329 ILE cc_start: 0.7910 (OUTLIER) cc_final: 0.7637 (pt) REVERT: G 372 VAL cc_start: 0.9409 (m) cc_final: 0.9003 (p) REVERT: G 410 ILE cc_start: 0.8572 (OUTLIER) cc_final: 0.8138 (pt) REVERT: G 411 ARG cc_start: 0.8519 (OUTLIER) cc_final: 0.8086 (ptp90) REVERT: G 423 GLU cc_start: 0.8371 (tt0) cc_final: 0.8148 (tt0) REVERT: G 540 TRP cc_start: 0.9076 (t60) cc_final: 0.8324 (t60) REVERT: H 178 GLN cc_start: 0.8726 (mm-40) cc_final: 0.8218 (mm-40) REVERT: H 212 GLU cc_start: 0.9320 (tp30) cc_final: 0.8798 (tp30) REVERT: H 310 ILE cc_start: 0.9509 (OUTLIER) cc_final: 0.9120 (mt) REVERT: H 352 PHE cc_start: 0.8701 (p90) cc_final: 0.8080 (p90) REVERT: H 376 GLN cc_start: 0.8880 (OUTLIER) cc_final: 0.8577 (mm-40) REVERT: H 416 PHE cc_start: 0.9376 (m-80) cc_final: 0.9050 (m-10) REVERT: H 517 GLU cc_start: 0.8466 (tm-30) cc_final: 0.7599 (tm-30) REVERT: H 540 TRP cc_start: 0.9139 (t60) cc_final: 0.8595 (t60) REVERT: I 178 GLN cc_start: 0.8895 (mm-40) cc_final: 0.8280 (mm-40) REVERT: I 195 TYR cc_start: 0.8917 (m-10) cc_final: 0.8597 (m-10) REVERT: I 285 GLU cc_start: 0.8719 (pp20) cc_final: 0.8144 (pp20) REVERT: I 376 GLN cc_start: 0.8833 (OUTLIER) cc_final: 0.8061 (mm-40) REVERT: I 411 ARG cc_start: 0.8333 (OUTLIER) cc_final: 0.7909 (ptp90) REVERT: I 423 GLU cc_start: 0.8998 (tt0) cc_final: 0.8685 (tt0) REVERT: I 430 ASP cc_start: 0.9064 (OUTLIER) cc_final: 0.8823 (t0) REVERT: I 479 ASP cc_start: 0.8745 (t0) cc_final: 0.8076 (t0) REVERT: I 517 GLU cc_start: 0.8520 (OUTLIER) cc_final: 0.7766 (tm-30) REVERT: J 178 GLN cc_start: 0.8623 (mm-40) cc_final: 0.7841 (mm-40) REVERT: J 261 ASN cc_start: 0.9271 (t0) cc_final: 0.8817 (p0) REVERT: J 291 GLU cc_start: 0.8874 (tm-30) cc_final: 0.8387 (tm-30) REVERT: J 361 GLU cc_start: 0.8799 (pm20) cc_final: 0.7852 (pm20) REVERT: J 378 ASN cc_start: 0.9340 (m110) cc_final: 0.9099 (m110) REVERT: J 463 HIS cc_start: 0.8957 (OUTLIER) cc_final: 0.7706 (t-90) REVERT: J 479 ASP cc_start: 0.9103 (t0) cc_final: 0.8586 (t0) REVERT: J 496 LEU cc_start: 0.9558 (OUTLIER) cc_final: 0.9258 (tt) REVERT: J 502 LYS cc_start: 0.8875 (mttp) cc_final: 0.8455 (mtpp) REVERT: K 193 ARG cc_start: 0.8272 (mtm-85) cc_final: 0.7763 (mtp85) REVERT: K 361 GLU cc_start: 0.8896 (pm20) cc_final: 0.8051 (pm20) REVERT: K 377 GLU cc_start: 0.8603 (pm20) cc_final: 0.8107 (pm20) REVERT: K 479 ASP cc_start: 0.8652 (t70) cc_final: 0.8230 (t0) REVERT: K 532 ASN cc_start: 0.9132 (m-40) cc_final: 0.8797 (t0) REVERT: L 218 GLU cc_start: 0.8844 (tt0) cc_final: 0.8585 (tt0) REVERT: L 252 MET cc_start: 0.8339 (ppp) cc_final: 0.7915 (ppp) REVERT: L 289 PHE cc_start: 0.8122 (OUTLIER) cc_final: 0.7829 (t80) REVERT: L 310 ILE cc_start: 0.9589 (OUTLIER) cc_final: 0.8998 (mt) REVERT: L 361 GLU cc_start: 0.8502 (pm20) cc_final: 0.7210 (pm20) REVERT: L 410 ILE cc_start: 0.8736 (OUTLIER) cc_final: 0.8078 (pt) REVERT: L 514 GLU cc_start: 0.8941 (pp20) cc_final: 0.8647 (pp20) REVERT: L 528 GLU cc_start: 0.8645 (tp30) cc_final: 0.8378 (mm-30) REVERT: L 548 LYS cc_start: 0.9374 (OUTLIER) cc_final: 0.8977 (ttpt) REVERT: M 212 GLU cc_start: 0.8992 (tp30) cc_final: 0.8589 (tp30) REVERT: M 252 MET cc_start: 0.8321 (ppp) cc_final: 0.8010 (ppp) REVERT: M 281 LYS cc_start: 0.9426 (ttpt) cc_final: 0.8983 (ttpp) REVERT: M 310 ILE cc_start: 0.9615 (OUTLIER) cc_final: 0.9394 (mt) REVERT: M 318 LEU cc_start: 0.8861 (tt) cc_final: 0.8271 (tt) REVERT: M 361 GLU cc_start: 0.8459 (pm20) cc_final: 0.6778 (pm20) REVERT: M 373 LEU cc_start: 0.8812 (OUTLIER) cc_final: 0.8566 (tt) REVERT: M 376 GLN cc_start: 0.8765 (OUTLIER) cc_final: 0.8172 (mp10) REVERT: M 410 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8124 (pt) REVERT: M 479 ASP cc_start: 0.8582 (t0) cc_final: 0.7735 (t0) REVERT: M 517 GLU cc_start: 0.8227 (tm-30) cc_final: 0.7527 (tm-30) REVERT: N 177 ARG cc_start: 0.8539 (mmm-85) cc_final: 0.8318 (mtp85) REVERT: N 178 GLN cc_start: 0.8727 (mm-40) cc_final: 0.7347 (mm-40) REVERT: N 207 ILE cc_start: 0.8974 (OUTLIER) cc_final: 0.8716 (mm) REVERT: N 266 ASN cc_start: 0.9165 (t0) cc_final: 0.8889 (t0) REVERT: N 276 ASN cc_start: 0.8919 (t0) cc_final: 0.8713 (t0) REVERT: N 289 PHE cc_start: 0.7697 (OUTLIER) cc_final: 0.7258 (t80) REVERT: N 361 GLU cc_start: 0.8619 (pm20) cc_final: 0.7786 (pm20) REVERT: N 392 LYS cc_start: 0.8575 (mptt) cc_final: 0.8334 (mmtm) REVERT: N 413 LEU cc_start: 0.9464 (OUTLIER) cc_final: 0.9051 (tm) REVERT: N 423 GLU cc_start: 0.8731 (tt0) cc_final: 0.8353 (tt0) REVERT: N 452 ARG cc_start: 0.7923 (mtp-110) cc_final: 0.7614 (ttt90) REVERT: N 467 LEU cc_start: 0.8939 (tp) cc_final: 0.8577 (tt) REVERT: N 479 ASP cc_start: 0.8753 (t0) cc_final: 0.8316 (t0) REVERT: N 514 GLU cc_start: 0.9055 (OUTLIER) cc_final: 0.8798 (pt0) REVERT: N 525 ASP cc_start: 0.8529 (OUTLIER) cc_final: 0.8069 (m-30) REVERT: N 532 ASN cc_start: 0.8993 (m-40) cc_final: 0.8184 (t0) REVERT: O 178 GLN cc_start: 0.8635 (mm-40) cc_final: 0.8165 (mm-40) REVERT: O 224 ASN cc_start: 0.8231 (t0) cc_final: 0.7987 (p0) REVERT: O 266 ASN cc_start: 0.9145 (t0) cc_final: 0.8868 (t0) REVERT: O 267 ILE cc_start: 0.8592 (mm) cc_final: 0.8323 (mm) REVERT: O 281 LYS cc_start: 0.9049 (ptmm) cc_final: 0.8743 (ptmm) REVERT: O 289 PHE cc_start: 0.8306 (t80) cc_final: 0.7999 (t80) REVERT: O 326 SER cc_start: 0.8844 (OUTLIER) cc_final: 0.8237 (p) REVERT: O 376 GLN cc_start: 0.8653 (OUTLIER) cc_final: 0.7238 (mp10) REVERT: O 432 ASN cc_start: 0.8528 (OUTLIER) cc_final: 0.8235 (p0) outliers start: 471 outliers final: 347 residues processed: 1340 average time/residue: 0.2143 time to fit residues: 500.6888 Evaluate side-chains 1367 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 398 poor density : 969 time to evaluate : 1.550 ------------------------------------------------------------------------------- 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 304 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 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 505 SER 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 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 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 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 270 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 289 PHE 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 329 ILE Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU 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 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 554 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 254 LEU 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 329 ILE 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 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 505 SER 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 D residue 554 LEU Chi-restraints excluded: chain E residue 222 LEU 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 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 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 531 ASN 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 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 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 507 VAL 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 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 374 LEU Chi-restraints excluded: chain G residue 388 THR 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 458 ILE Chi-restraints excluded: chain G residue 467 LEU 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 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 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 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 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 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 330 THR Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 366 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 533 ILE Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 211 ILE 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 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 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 490 LEU Chi-restraints excluded: chain J residue 496 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 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL 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 391 THR Chi-restraints excluded: chain K residue 392 LYS Chi-restraints excluded: chain K residue 426 LEU 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 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 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 310 ILE Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 326 SER 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 373 LEU Chi-restraints excluded: chain M residue 374 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 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 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 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 289 PHE 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 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 430 ASP 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 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 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 366 THR 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 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 529 SER 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: 4.9990 chunk 431 optimal weight: 0.7980 chunk 196 optimal weight: 1.9990 chunk 84 optimal weight: 1.9990 chunk 444 optimal weight: 6.9990 chunk 226 optimal weight: 2.9990 chunk 261 optimal weight: 2.9990 chunk 144 optimal weight: 1.9990 chunk 178 optimal weight: 0.6980 chunk 355 optimal weight: 1.9990 chunk 279 optimal weight: 0.5980 overall best weight: 1.2184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** 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 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 378 ASN ** 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** ** 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 357 ASN ** J 463 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 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: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3788 r_free = 0.3788 target = 0.157828 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3288 r_free = 0.3288 target = 0.116600 restraints weight = 53409.742| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.121110 restraints weight = 30898.358| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3382 r_free = 0.3382 target = 0.123996 restraints weight = 22466.067| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3404 r_free = 0.3404 target = 0.125745 restraints weight = 18636.513| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 47)----------------| | r_work = 0.3417 r_free = 0.3417 target = 0.126814 restraints weight = 16693.039| |-----------------------------------------------------------------------------| r_work (final): 0.2972 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8583 moved from start: 0.5541 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.095 41550 Z= 0.199 Angle : 0.772 11.930 56385 Z= 0.384 Chirality : 0.048 0.251 6750 Planarity : 0.005 0.064 7260 Dihedral : 5.961 53.123 5743 Min Nonbonded Distance : 2.317 Molprobity Statistics. All-atom Clashscore : 9.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.25 % Favored : 94.75 % Rotamer: Outliers : 9.70 % Allowed : 25.25 % Favored : 65.05 % 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: -2.34 (0.11), residues: 5310 helix: -1.51 (0.21), residues: 630 sheet: -1.01 (0.10), residues: 2460 loop : -2.09 (0.12), residues: 2220 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG N 556 TYR 0.018 0.002 TYR G 406 PHE 0.029 0.002 PHE G 289 TRP 0.015 0.001 TRP B 540 HIS 0.011 0.001 HIS J 463 Details of bonding type rmsd/Z covalent geometry : bond 0.00482 / 0.20 (41550) covalent geometry : angle 0.77237 / 0.38 (56385) hydrogen bonds : bond 0.04591 / 3.10 ( 1825) hydrogen bonds : angle 4.72431 / 3.25 ( 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 1441 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 438 poor density : 1003 time to evaluate : 1.494 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 178 GLN cc_start: 0.8929 (mm-40) cc_final: 0.8711 (mm-40) REVERT: A 218 GLU cc_start: 0.8746 (tt0) cc_final: 0.8521 (tt0) REVERT: A 261 ASN cc_start: 0.9268 (t0) cc_final: 0.8954 (p0) REVERT: A 289 PHE cc_start: 0.8234 (t80) cc_final: 0.7455 (t80) REVERT: A 292 MET cc_start: 0.8473 (mtt) cc_final: 0.8149 (mtt) REVERT: A 310 ILE cc_start: 0.9585 (OUTLIER) cc_final: 0.9291 (mt) REVERT: A 361 GLU cc_start: 0.8831 (pm20) cc_final: 0.7527 (pm20) REVERT: A 410 ILE cc_start: 0.8850 (OUTLIER) cc_final: 0.8085 (pt) REVERT: A 479 ASP cc_start: 0.8569 (t0) cc_final: 0.8013 (t0) REVERT: A 525 ASP cc_start: 0.7716 (OUTLIER) cc_final: 0.7503 (t0) REVERT: A 549 TRP cc_start: 0.9148 (m100) cc_final: 0.8939 (m100) REVERT: B 178 GLN cc_start: 0.8879 (mm-40) cc_final: 0.8509 (mm-40) REVERT: B 281 LYS cc_start: 0.9049 (ptmm) cc_final: 0.8669 (ptmm) REVERT: B 309 TRP cc_start: 0.8851 (m100) cc_final: 0.8428 (m100) REVERT: B 310 ILE cc_start: 0.9330 (OUTLIER) cc_final: 0.8966 (mt) REVERT: B 318 LEU cc_start: 0.9086 (tt) cc_final: 0.8700 (tt) REVERT: B 361 GLU cc_start: 0.8702 (pm20) cc_final: 0.7294 (pm20) REVERT: B 411 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.7843 (ttm170) REVERT: B 417 SER cc_start: 0.9207 (t) cc_final: 0.8949 (p) REVERT: B 479 ASP cc_start: 0.8487 (t0) cc_final: 0.7905 (t0) REVERT: B 490 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.8100 (pp) REVERT: B 548 LYS cc_start: 0.9151 (tttt) cc_final: 0.8689 (ttpt) REVERT: C 178 GLN cc_start: 0.8495 (mm-40) cc_final: 0.7312 (mm-40) REVERT: C 285 GLU cc_start: 0.8511 (pp20) cc_final: 0.7871 (pp20) REVERT: C 289 PHE cc_start: 0.7683 (OUTLIER) cc_final: 0.7414 (t80) REVERT: C 291 GLU cc_start: 0.8419 (OUTLIER) cc_final: 0.8157 (tm-30) REVERT: C 364 GLN cc_start: 0.8669 (tm-30) cc_final: 0.8419 (tt0) REVERT: C 376 GLN cc_start: 0.8725 (OUTLIER) cc_final: 0.8239 (mp10) REVERT: C 479 ASP cc_start: 0.8497 (t0) cc_final: 0.8170 (t0) REVERT: D 213 ARG cc_start: 0.8997 (OUTLIER) cc_final: 0.8285 (ptp90) REVERT: D 289 PHE cc_start: 0.7887 (OUTLIER) cc_final: 0.6972 (t80) REVERT: D 292 MET cc_start: 0.8436 (OUTLIER) cc_final: 0.8201 (tpp) REVERT: D 410 ILE cc_start: 0.9059 (OUTLIER) cc_final: 0.8469 (pt) REVERT: D 411 ARG cc_start: 0.8159 (OUTLIER) cc_final: 0.7435 (ttm170) REVERT: D 483 SER cc_start: 0.9478 (p) cc_final: 0.9238 (p) REVERT: E 178 GLN cc_start: 0.8953 (mm-40) cc_final: 0.8331 (mm-40) REVERT: E 252 MET cc_start: 0.8292 (ppp) cc_final: 0.8067 (ppp) REVERT: E 285 GLU cc_start: 0.8531 (pp20) cc_final: 0.7985 (pp20) REVERT: E 289 PHE cc_start: 0.8084 (OUTLIER) cc_final: 0.7644 (t80) REVERT: E 292 MET cc_start: 0.8456 (OUTLIER) cc_final: 0.8122 (tpp) REVERT: E 315 LYS cc_start: 0.8290 (tttm) cc_final: 0.7847 (tttt) REVERT: E 335 LEU cc_start: 0.7391 (OUTLIER) cc_final: 0.6796 (tt) REVERT: E 361 GLU cc_start: 0.8685 (pm20) cc_final: 0.7963 (pm20) REVERT: E 386 ASN cc_start: 0.8122 (p0) cc_final: 0.7490 (p0) REVERT: E 402 GLU cc_start: 0.7446 (pm20) cc_final: 0.7047 (pm20) REVERT: E 410 ILE cc_start: 0.8622 (OUTLIER) cc_final: 0.8026 (pt) REVERT: E 467 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8640 (tt) REVERT: F 178 GLN cc_start: 0.8884 (mm-40) cc_final: 0.8240 (mm-40) REVERT: F 212 GLU cc_start: 0.9157 (tp30) cc_final: 0.8914 (tm-30) REVERT: F 224 ASN cc_start: 0.7653 (t0) cc_final: 0.7339 (p0) REVERT: F 266 ASN cc_start: 0.9041 (t0) cc_final: 0.8507 (t0) REVERT: F 289 PHE cc_start: 0.7963 (OUTLIER) cc_final: 0.7202 (t80) REVERT: F 361 GLU cc_start: 0.8656 (pm20) cc_final: 0.7310 (pm20) REVERT: F 423 GLU cc_start: 0.8717 (tt0) cc_final: 0.8486 (tt0) REVERT: F 502 LYS cc_start: 0.8889 (mttp) cc_final: 0.8487 (mtpp) REVERT: F 514 GLU cc_start: 0.9057 (pp20) cc_final: 0.8698 (pt0) REVERT: F 517 GLU cc_start: 0.8617 (tm-30) cc_final: 0.7776 (tm-30) REVERT: F 549 TRP cc_start: 0.9188 (m100) cc_final: 0.8600 (m100) REVERT: G 178 GLN cc_start: 0.8568 (mm-40) cc_final: 0.8129 (mm-40) REVERT: G 193 ARG cc_start: 0.8554 (mtm-85) cc_final: 0.7928 (mtp85) REVERT: G 252 MET cc_start: 0.7955 (ppp) cc_final: 0.7440 (ppp) REVERT: G 289 PHE cc_start: 0.7867 (OUTLIER) cc_final: 0.7537 (t80) REVERT: G 304 VAL cc_start: 0.9782 (OUTLIER) cc_final: 0.9470 (m) REVERT: G 310 ILE cc_start: 0.9651 (OUTLIER) cc_final: 0.9378 (mt) REVERT: G 329 ILE cc_start: 0.7887 (OUTLIER) cc_final: 0.7631 (pt) REVERT: G 372 VAL cc_start: 0.9408 (m) cc_final: 0.9019 (p) REVERT: G 376 GLN cc_start: 0.8741 (OUTLIER) cc_final: 0.7829 (mp-120) REVERT: G 410 ILE cc_start: 0.8572 (OUTLIER) cc_final: 0.8142 (pt) REVERT: G 411 ARG cc_start: 0.8452 (OUTLIER) cc_final: 0.8095 (ptp90) REVERT: G 423 GLU cc_start: 0.8365 (tt0) cc_final: 0.8131 (tt0) REVERT: G 490 LEU cc_start: 0.8298 (OUTLIER) cc_final: 0.7948 (pp) REVERT: G 540 TRP cc_start: 0.9075 (t60) cc_final: 0.8371 (t60) REVERT: H 178 GLN cc_start: 0.8678 (mm-40) cc_final: 0.8157 (mm-40) REVERT: H 272 TYR cc_start: 0.8890 (t80) cc_final: 0.8685 (t80) REVERT: H 310 ILE cc_start: 0.9484 (OUTLIER) cc_final: 0.9129 (mt) REVERT: H 352 PHE cc_start: 0.8719 (p90) cc_final: 0.8070 (p90) REVERT: H 376 GLN cc_start: 0.8877 (OUTLIER) cc_final: 0.8656 (mm-40) REVERT: H 416 PHE cc_start: 0.9360 (m-80) cc_final: 0.8988 (m-10) REVERT: H 517 GLU cc_start: 0.8369 (tm-30) cc_final: 0.7491 (tm-30) REVERT: H 540 TRP cc_start: 0.9128 (t60) cc_final: 0.8660 (t60) REVERT: I 178 GLN cc_start: 0.8775 (mm-40) cc_final: 0.8229 (mm-40) REVERT: I 195 TYR cc_start: 0.8869 (m-10) cc_final: 0.8599 (m-10) REVERT: I 285 GLU cc_start: 0.8758 (pp20) cc_final: 0.8163 (pp20) REVERT: I 376 GLN cc_start: 0.8941 (OUTLIER) cc_final: 0.8123 (mm-40) REVERT: I 377 GLU cc_start: 0.8403 (pm20) cc_final: 0.8082 (pm20) REVERT: I 411 ARG cc_start: 0.8318 (OUTLIER) cc_final: 0.8012 (ptp90) REVERT: I 421 GLN cc_start: 0.8715 (OUTLIER) cc_final: 0.8338 (mt0) REVERT: I 423 GLU cc_start: 0.8995 (tt0) cc_final: 0.8703 (tt0) REVERT: I 430 ASP cc_start: 0.8987 (OUTLIER) cc_final: 0.8587 (t0) REVERT: I 479 ASP cc_start: 0.8747 (t0) cc_final: 0.8072 (t0) REVERT: I 517 GLU cc_start: 0.8514 (OUTLIER) cc_final: 0.7760 (tm-30) REVERT: J 178 GLN cc_start: 0.8561 (mm-40) cc_final: 0.7732 (mm-40) REVERT: J 261 ASN cc_start: 0.9170 (t0) cc_final: 0.8704 (p0) REVERT: J 291 GLU cc_start: 0.8815 (tm-30) cc_final: 0.8536 (tm-30) REVERT: J 361 GLU cc_start: 0.8772 (pm20) cc_final: 0.7835 (pm20) REVERT: J 378 ASN cc_start: 0.9313 (m110) cc_final: 0.9101 (m110) REVERT: J 479 ASP cc_start: 0.8973 (t0) cc_final: 0.8375 (t0) REVERT: J 496 LEU cc_start: 0.9556 (OUTLIER) cc_final: 0.9258 (tt) REVERT: J 502 LYS cc_start: 0.8847 (mttp) cc_final: 0.8433 (mtpp) REVERT: J 531 ASN cc_start: 0.8865 (OUTLIER) cc_final: 0.8650 (t0) REVERT: K 193 ARG cc_start: 0.8263 (mtm-85) cc_final: 0.7769 (mtp85) REVERT: K 285 GLU cc_start: 0.8580 (pp20) cc_final: 0.8149 (pp20) REVERT: K 292 MET cc_start: 0.8407 (mtt) cc_final: 0.8198 (mtt) REVERT: K 361 GLU cc_start: 0.8916 (pm20) cc_final: 0.8003 (pm20) REVERT: K 377 GLU cc_start: 0.8598 (pm20) cc_final: 0.8115 (pm20) REVERT: K 479 ASP cc_start: 0.8571 (t70) cc_final: 0.8233 (t0) REVERT: K 532 ASN cc_start: 0.9168 (m-40) cc_final: 0.8825 (t0) REVERT: L 218 GLU cc_start: 0.8854 (tt0) cc_final: 0.8527 (tt0) REVERT: L 252 MET cc_start: 0.8358 (ppp) cc_final: 0.8017 (ppp) REVERT: L 289 PHE cc_start: 0.8001 (OUTLIER) cc_final: 0.7757 (t80) REVERT: L 292 MET cc_start: 0.8283 (ttm) cc_final: 0.8001 (mtt) REVERT: L 310 ILE cc_start: 0.9584 (OUTLIER) cc_final: 0.8967 (mt) REVERT: L 361 GLU cc_start: 0.8440 (pm20) cc_final: 0.7207 (pm20) REVERT: L 410 ILE cc_start: 0.8584 (OUTLIER) cc_final: 0.7797 (pt) REVERT: L 411 ARG cc_start: 0.8460 (OUTLIER) cc_final: 0.8260 (ttp-110) REVERT: L 514 GLU cc_start: 0.8930 (OUTLIER) cc_final: 0.8719 (pp20) REVERT: L 528 GLU cc_start: 0.8620 (tp30) cc_final: 0.8338 (mm-30) REVERT: L 532 ASN cc_start: 0.9126 (m-40) cc_final: 0.8480 (t0) REVERT: L 548 LYS cc_start: 0.9377 (OUTLIER) cc_final: 0.8981 (ttpt) REVERT: M 178 GLN cc_start: 0.8735 (mm-40) cc_final: 0.7865 (mm-40) REVERT: M 212 GLU cc_start: 0.8999 (tp30) cc_final: 0.8558 (tp30) REVERT: M 252 MET cc_start: 0.8318 (ppp) cc_final: 0.7690 (ppp) REVERT: M 281 LYS cc_start: 0.9414 (ttpt) cc_final: 0.9042 (ttpp) REVERT: M 310 ILE cc_start: 0.9584 (OUTLIER) cc_final: 0.9382 (mt) REVERT: M 318 LEU cc_start: 0.8914 (tt) cc_final: 0.8369 (tt) REVERT: M 361 GLU cc_start: 0.8500 (pm20) cc_final: 0.6819 (pm20) REVERT: M 373 LEU cc_start: 0.8714 (OUTLIER) cc_final: 0.8491 (tt) REVERT: M 376 GLN cc_start: 0.8671 (OUTLIER) cc_final: 0.8089 (mp10) REVERT: M 410 ILE cc_start: 0.8842 (OUTLIER) cc_final: 0.8124 (pt) REVERT: M 479 ASP cc_start: 0.8561 (t0) cc_final: 0.8233 (t0) REVERT: M 517 GLU cc_start: 0.8295 (tm-30) cc_final: 0.7464 (tm-30) REVERT: N 177 ARG cc_start: 0.8524 (mmm-85) cc_final: 0.8323 (mtp85) REVERT: N 178 GLN cc_start: 0.8682 (mm-40) cc_final: 0.7341 (mm-40) REVERT: N 207 ILE cc_start: 0.9075 (OUTLIER) cc_final: 0.8744 (mm) REVERT: N 266 ASN cc_start: 0.9133 (t0) cc_final: 0.8900 (t0) REVERT: N 276 ASN cc_start: 0.8969 (t0) cc_final: 0.8686 (t0) REVERT: N 289 PHE cc_start: 0.7587 (OUTLIER) cc_final: 0.7225 (t80) REVERT: N 361 GLU cc_start: 0.8593 (pm20) cc_final: 0.7816 (pm20) REVERT: N 392 LYS cc_start: 0.8529 (mptt) cc_final: 0.8285 (mmtm) REVERT: N 413 LEU cc_start: 0.9452 (OUTLIER) cc_final: 0.9032 (tm) REVERT: N 452 ARG cc_start: 0.7862 (mtp-110) cc_final: 0.7516 (ttt90) REVERT: N 479 ASP cc_start: 0.8775 (t0) cc_final: 0.8385 (t0) REVERT: N 514 GLU cc_start: 0.9062 (OUTLIER) cc_final: 0.8815 (pt0) REVERT: N 525 ASP cc_start: 0.8500 (OUTLIER) cc_final: 0.8110 (m-30) REVERT: N 532 ASN cc_start: 0.8998 (m-40) cc_final: 0.8277 (t0) REVERT: N 556 ARG cc_start: 0.7070 (mmm160) cc_final: 0.6402 (mmp80) REVERT: O 178 GLN cc_start: 0.8693 (mm-40) cc_final: 0.8261 (mm-40) REVERT: O 224 ASN cc_start: 0.8213 (t0) cc_final: 0.8007 (p0) REVERT: O 266 ASN cc_start: 0.9153 (t0) cc_final: 0.8772 (t0) REVERT: O 267 ILE cc_start: 0.8691 (mm) cc_final: 0.8458 (mm) REVERT: O 289 PHE cc_start: 0.8265 (t80) cc_final: 0.7960 (t80) REVERT: O 326 SER cc_start: 0.8762 (OUTLIER) cc_final: 0.8179 (p) REVERT: O 376 GLN cc_start: 0.8658 (OUTLIER) cc_final: 0.7081 (mp10) REVERT: O 432 ASN cc_start: 0.8347 (OUTLIER) cc_final: 0.8101 (p0) outliers start: 438 outliers final: 348 residues processed: 1302 average time/residue: 0.2169 time to fit residues: 492.6007 Evaluate side-chains 1384 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 403 poor density : 981 time to evaluate : 1.584 ------------------------------------------------------------------------------- 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 304 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 379 VAL Chi-restraints excluded: chain A residue 388 THR 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 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 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 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 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 275 THR 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 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL 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 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 254 LEU 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 329 ILE 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 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 533 ILE Chi-restraints excluded: chain D residue 548 LYS Chi-restraints excluded: chain E residue 222 LEU 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 304 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 377 GLU 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 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 329 ILE 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 373 LEU Chi-restraints excluded: chain F residue 388 THR 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 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 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 529 SER 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 374 LEU Chi-restraints excluded: chain G residue 376 GLN Chi-restraints excluded: chain G residue 388 THR 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 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 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 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 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 447 LEU 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 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 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 529 SER Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 211 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 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 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 453 THR 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 496 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 J residue 531 ASN Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 294 VAL Chi-restraints excluded: chain K residue 311 VAL 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 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 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 411 ARG 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 514 GLU 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 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 367 VAL Chi-restraints excluded: chain M residue 373 LEU Chi-restraints excluded: chain M residue 374 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 447 LEU 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 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 289 PHE 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 347 LEU Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 375 THR 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 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 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 402 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 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=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 335 optimal weight: 0.8980 chunk 499 optimal weight: 0.5980 chunk 81 optimal weight: 1.9990 chunk 350 optimal weight: 0.8980 chunk 318 optimal weight: 0.6980 chunk 300 optimal weight: 0.3980 chunk 462 optimal weight: 0.9990 chunk 180 optimal weight: 0.3980 chunk 91 optimal weight: 0.6980 chunk 369 optimal weight: 1.9990 chunk 124 optimal weight: 1.9990 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... 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** ** 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** H 216 GLN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** 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 = 0.3889 r_free = 0.3889 target = 0.166924 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3402 r_free = 0.3402 target = 0.125729 restraints weight = 52866.736| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3460 r_free = 0.3460 target = 0.130397 restraints weight = 30556.549| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3496 r_free = 0.3496 target = 0.133440 restraints weight = 22139.985| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 48)----------------| | r_work = 0.3518 r_free = 0.3518 target = 0.135275 restraints weight = 18299.472| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.3531 r_free = 0.3531 target = 0.136403 restraints weight = 16345.486| |-----------------------------------------------------------------------------| r_work (final): 0.3101 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8475 moved from start: 0.5685 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 41550 Z= 0.132 Angle : 0.736 12.123 56385 Z= 0.360 Chirality : 0.047 0.216 6750 Planarity : 0.005 0.064 7260 Dihedral : 5.581 57.203 5743 Min Nonbonded Distance : 2.419 Molprobity Statistics. All-atom Clashscore : 8.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.90 % Favored : 95.10 % Rotamer: Outliers : 8.55 % Allowed : 26.40 % Favored : 65.05 % 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: -2.15 (0.11), residues: 5310 helix: -1.32 (0.21), residues: 645 sheet: -0.88 (0.10), residues: 2460 loop : -1.98 (0.12), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG N 556 TYR 0.023 0.001 TYR O 272 PHE 0.021 0.002 PHE G 289 TRP 0.014 0.001 TRP B 540 HIS 0.007 0.001 HIS F 463 Details of bonding type rmsd/Z covalent geometry : bond 0.00314 / 0.13 (41550) covalent geometry : angle 0.73615 / 0.36 (56385) hydrogen bonds : bond 0.04011 / 2.72 ( 1825) hydrogen bonds : angle 4.49828 / 3.10 ( 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 1456 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 386 poor density : 1070 time to evaluate : 1.606 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 261 ASN cc_start: 0.9228 (t0) cc_final: 0.8978 (p0) REVERT: A 289 PHE cc_start: 0.8093 (t80) cc_final: 0.7413 (t80) REVERT: A 292 MET cc_start: 0.8381 (mtt) cc_final: 0.8109 (mtt) REVERT: A 305 GLU cc_start: 0.8615 (tt0) cc_final: 0.8384 (tt0) REVERT: A 318 LEU cc_start: 0.8747 (tt) cc_final: 0.8414 (tt) REVERT: A 328 SER cc_start: 0.8094 (OUTLIER) cc_final: 0.7864 (p) REVERT: A 361 GLU cc_start: 0.8662 (pm20) cc_final: 0.7275 (pm20) REVERT: A 410 ILE cc_start: 0.8638 (OUTLIER) cc_final: 0.7955 (pt) REVERT: A 479 ASP cc_start: 0.8505 (t0) cc_final: 0.7941 (t0) REVERT: A 490 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8350 (pp) REVERT: A 514 GLU cc_start: 0.9072 (OUTLIER) cc_final: 0.8476 (pp20) REVERT: A 549 TRP cc_start: 0.9127 (m100) cc_final: 0.8921 (m100) REVERT: B 178 GLN cc_start: 0.8826 (mm-40) cc_final: 0.8489 (mm-40) REVERT: B 272 TYR cc_start: 0.8906 (t80) cc_final: 0.8527 (t80) REVERT: B 281 LYS cc_start: 0.9042 (ptmm) cc_final: 0.8568 (ptmm) REVERT: B 309 TRP cc_start: 0.8769 (m100) cc_final: 0.8398 (m100) REVERT: B 310 ILE cc_start: 0.9174 (OUTLIER) cc_final: 0.8818 (mt) REVERT: B 318 LEU cc_start: 0.9037 (tt) cc_final: 0.8603 (tt) REVERT: B 361 GLU cc_start: 0.8638 (pm20) cc_final: 0.7138 (pm20) REVERT: B 411 ARG cc_start: 0.8099 (OUTLIER) cc_final: 0.7758 (ttm170) REVERT: B 417 SER cc_start: 0.9245 (t) cc_final: 0.8821 (p) REVERT: B 479 ASP cc_start: 0.8465 (t0) cc_final: 0.7883 (t0) REVERT: B 490 LEU cc_start: 0.8285 (OUTLIER) cc_final: 0.8004 (pp) REVERT: B 548 LYS cc_start: 0.9128 (tttt) cc_final: 0.8630 (ttpt) REVERT: C 289 PHE cc_start: 0.7709 (OUTLIER) cc_final: 0.7264 (t80) REVERT: C 376 GLN cc_start: 0.8758 (OUTLIER) cc_final: 0.8257 (mp10) REVERT: C 479 ASP cc_start: 0.8369 (t0) cc_final: 0.8110 (t0) REVERT: D 178 GLN cc_start: 0.8401 (mm-40) cc_final: 0.7830 (mm-40) REVERT: D 188 THR cc_start: 0.9552 (t) cc_final: 0.9246 (m) REVERT: D 213 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.8036 (ptp90) REVERT: D 289 PHE cc_start: 0.7743 (OUTLIER) cc_final: 0.7299 (t80) REVERT: D 292 MET cc_start: 0.8359 (OUTLIER) cc_final: 0.8082 (tpp) REVERT: D 364 GLN cc_start: 0.8575 (tt0) cc_final: 0.8361 (tt0) REVERT: D 386 ASN cc_start: 0.7408 (p0) cc_final: 0.7179 (p0) REVERT: D 410 ILE cc_start: 0.8884 (OUTLIER) cc_final: 0.8358 (pt) REVERT: D 411 ARG cc_start: 0.8077 (OUTLIER) cc_final: 0.7542 (ttm170) REVERT: D 483 SER cc_start: 0.9402 (p) cc_final: 0.9121 (p) REVERT: E 178 GLN cc_start: 0.8860 (mm-40) cc_final: 0.8445 (mm-40) REVERT: E 252 MET cc_start: 0.8135 (ppp) cc_final: 0.7663 (ppp) REVERT: E 272 TYR cc_start: 0.8135 (t80) cc_final: 0.7744 (t80) REVERT: E 285 GLU cc_start: 0.8432 (pp20) cc_final: 0.7832 (pp20) REVERT: E 289 PHE cc_start: 0.7845 (OUTLIER) cc_final: 0.7280 (t80) REVERT: E 292 MET cc_start: 0.8439 (OUTLIER) cc_final: 0.8106 (tpp) REVERT: E 315 LYS cc_start: 0.8085 (tttm) cc_final: 0.7523 (ttmt) REVERT: E 361 GLU cc_start: 0.8684 (pm20) cc_final: 0.8293 (pm20) REVERT: E 386 ASN cc_start: 0.7483 (p0) cc_final: 0.7025 (p0) REVERT: E 402 GLU cc_start: 0.7436 (pm20) cc_final: 0.7051 (pm20) REVERT: E 410 ILE cc_start: 0.8357 (OUTLIER) cc_final: 0.7845 (pt) REVERT: E 467 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8653 (tt) REVERT: E 498 ARG cc_start: 0.8443 (tpp-160) cc_final: 0.7937 (mtp85) REVERT: E 540 TRP cc_start: 0.9085 (t60) cc_final: 0.8106 (t60) REVERT: F 178 GLN cc_start: 0.8804 (mm-40) cc_final: 0.8163 (mm-40) REVERT: F 266 ASN cc_start: 0.9034 (t0) cc_final: 0.8700 (t0) REVERT: F 289 PHE cc_start: 0.7606 (OUTLIER) cc_final: 0.7234 (t80) REVERT: F 361 GLU cc_start: 0.8656 (pm20) cc_final: 0.7251 (pm20) REVERT: F 502 LYS cc_start: 0.8831 (mttp) cc_final: 0.8475 (mtpp) REVERT: F 517 GLU cc_start: 0.8528 (tm-30) cc_final: 0.7639 (tm-30) REVERT: F 549 TRP cc_start: 0.9183 (m100) cc_final: 0.8582 (m100) REVERT: G 178 GLN cc_start: 0.8531 (mm-40) cc_final: 0.8043 (mm-40) REVERT: G 193 ARG cc_start: 0.8640 (mtm-85) cc_final: 0.7950 (mtp85) REVERT: G 252 MET cc_start: 0.8011 (ppp) cc_final: 0.7655 (ppp) REVERT: G 289 PHE cc_start: 0.7606 (OUTLIER) cc_final: 0.7187 (t80) REVERT: G 292 MET cc_start: 0.8536 (tpp) cc_final: 0.8215 (tpp) REVERT: G 304 VAL cc_start: 0.9774 (OUTLIER) cc_final: 0.9452 (m) REVERT: G 310 ILE cc_start: 0.9550 (OUTLIER) cc_final: 0.9242 (mt) REVERT: G 329 ILE cc_start: 0.7697 (OUTLIER) cc_final: 0.7456 (pt) REVERT: G 372 VAL cc_start: 0.9367 (m) cc_final: 0.9047 (p) REVERT: G 376 GLN cc_start: 0.8794 (OUTLIER) cc_final: 0.7627 (mp-120) REVERT: G 410 ILE cc_start: 0.8437 (OUTLIER) cc_final: 0.8058 (pt) REVERT: G 490 LEU cc_start: 0.8185 (OUTLIER) cc_final: 0.7860 (pp) REVERT: G 540 TRP cc_start: 0.9054 (t60) cc_final: 0.8417 (t60) REVERT: H 178 GLN cc_start: 0.8696 (mm-40) cc_final: 0.8100 (mm-40) REVERT: H 212 GLU cc_start: 0.9132 (tp30) cc_final: 0.8802 (tp30) REVERT: H 222 LEU cc_start: 0.6781 (pp) cc_final: 0.6442 (pt) REVERT: H 272 TYR cc_start: 0.8639 (t80) cc_final: 0.8194 (t80) REVERT: H 310 ILE cc_start: 0.9390 (OUTLIER) cc_final: 0.9073 (mt) REVERT: H 352 PHE cc_start: 0.8634 (p90) cc_final: 0.8051 (p90) REVERT: H 402 GLU cc_start: 0.8281 (pm20) cc_final: 0.7586 (pm20) REVERT: H 416 PHE cc_start: 0.9272 (m-80) cc_final: 0.8911 (m-10) REVERT: H 492 LEU cc_start: 0.8690 (OUTLIER) cc_final: 0.8424 (tp) REVERT: H 514 GLU cc_start: 0.9055 (pp20) cc_final: 0.8546 (pt0) REVERT: H 517 GLU cc_start: 0.8229 (tm-30) cc_final: 0.7331 (tm-30) REVERT: H 540 TRP cc_start: 0.9012 (t60) cc_final: 0.8566 (t60) REVERT: I 178 GLN cc_start: 0.8757 (mm-40) cc_final: 0.8488 (mm-40) REVERT: I 252 MET cc_start: 0.7705 (ppp) cc_final: 0.7381 (ppp) REVERT: I 285 GLU cc_start: 0.8580 (pp20) cc_final: 0.8106 (pp20) REVERT: I 289 PHE cc_start: 0.7549 (OUTLIER) cc_final: 0.7018 (t80) REVERT: I 376 GLN cc_start: 0.8798 (OUTLIER) cc_final: 0.8009 (mm-40) REVERT: I 377 GLU cc_start: 0.8665 (pm20) cc_final: 0.8376 (pm20) REVERT: I 410 ILE cc_start: 0.8638 (OUTLIER) cc_final: 0.8064 (pt) REVERT: I 411 ARG cc_start: 0.8150 (OUTLIER) cc_final: 0.7906 (ptp90) REVERT: I 421 GLN cc_start: 0.8754 (OUTLIER) cc_final: 0.8347 (mt0) REVERT: I 430 ASP cc_start: 0.8698 (OUTLIER) cc_final: 0.8290 (t0) REVERT: I 479 ASP cc_start: 0.8675 (t0) cc_final: 0.7969 (t0) REVERT: I 517 GLU cc_start: 0.8531 (OUTLIER) cc_final: 0.7916 (tm-30) REVERT: I 540 TRP cc_start: 0.9179 (t60) cc_final: 0.8315 (t60) REVERT: J 178 GLN cc_start: 0.8510 (mm-40) cc_final: 0.7731 (mm-40) REVERT: J 261 ASN cc_start: 0.9105 (t0) cc_final: 0.8731 (p0) REVERT: J 318 LEU cc_start: 0.8947 (tt) cc_final: 0.8323 (tt) REVERT: J 361 GLU cc_start: 0.8700 (pm20) cc_final: 0.7640 (pm20) REVERT: J 378 ASN cc_start: 0.9234 (m110) cc_final: 0.8990 (m-40) REVERT: J 463 HIS cc_start: 0.8887 (OUTLIER) cc_final: 0.7680 (t-90) REVERT: J 479 ASP cc_start: 0.8871 (t0) cc_final: 0.8239 (t0) REVERT: J 496 LEU cc_start: 0.9481 (OUTLIER) cc_final: 0.9179 (tt) REVERT: J 502 LYS cc_start: 0.8746 (mttp) cc_final: 0.8364 (mtpp) REVERT: K 193 ARG cc_start: 0.8197 (mtm-85) cc_final: 0.7747 (mtp85) REVERT: K 220 GLN cc_start: 0.8681 (tp-100) cc_final: 0.8468 (tp-100) REVERT: K 285 GLU cc_start: 0.8523 (pp20) cc_final: 0.8313 (tm-30) REVERT: K 292 MET cc_start: 0.8341 (mtt) cc_final: 0.8051 (mtt) REVERT: K 377 GLU cc_start: 0.8535 (pm20) cc_final: 0.7650 (mp0) REVERT: K 386 ASN cc_start: 0.8332 (p0) cc_final: 0.8051 (p0) REVERT: K 479 ASP cc_start: 0.8518 (t70) cc_final: 0.8213 (t0) REVERT: K 532 ASN cc_start: 0.9064 (m-40) cc_final: 0.8722 (t0) REVERT: L 178 GLN cc_start: 0.8375 (mm-40) cc_final: 0.7785 (mm-40) REVERT: L 218 GLU cc_start: 0.8628 (tt0) cc_final: 0.8212 (tt0) REVERT: L 289 PHE cc_start: 0.8093 (OUTLIER) cc_final: 0.7725 (t80) REVERT: L 292 MET cc_start: 0.8297 (ttm) cc_final: 0.7943 (mtt) REVERT: L 310 ILE cc_start: 0.9474 (OUTLIER) cc_final: 0.8899 (mt) REVERT: L 361 GLU cc_start: 0.8419 (pm20) cc_final: 0.7013 (pm20) REVERT: L 528 GLU cc_start: 0.8569 (tp30) cc_final: 0.8288 (mm-30) REVERT: L 532 ASN cc_start: 0.9126 (m-40) cc_final: 0.8486 (t0) REVERT: L 544 ASP cc_start: 0.8099 (t0) cc_final: 0.7866 (t0) REVERT: M 178 GLN cc_start: 0.8549 (mm-40) cc_final: 0.8301 (mm-40) REVERT: M 212 GLU cc_start: 0.8966 (tp30) cc_final: 0.8463 (tp30) REVERT: M 252 MET cc_start: 0.8132 (ppp) cc_final: 0.7647 (ppp) REVERT: M 281 LYS cc_start: 0.9407 (ttpt) cc_final: 0.8994 (ttpp) REVERT: M 306 LEU cc_start: 0.9091 (tt) cc_final: 0.8415 (mt) REVERT: M 310 ILE cc_start: 0.9456 (OUTLIER) cc_final: 0.8907 (mt) REVERT: M 318 LEU cc_start: 0.8968 (tt) cc_final: 0.8597 (tt) REVERT: M 361 GLU cc_start: 0.8480 (pm20) cc_final: 0.6584 (pm20) REVERT: M 373 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8365 (tt) REVERT: M 376 GLN cc_start: 0.8698 (OUTLIER) cc_final: 0.8156 (mp-120) REVERT: M 386 ASN cc_start: 0.9075 (p0) cc_final: 0.8607 (p0) REVERT: M 410 ILE cc_start: 0.8724 (OUTLIER) cc_final: 0.8009 (pt) REVERT: M 415 ARG cc_start: 0.7980 (OUTLIER) cc_final: 0.7569 (ptt90) REVERT: M 479 ASP cc_start: 0.8451 (t0) cc_final: 0.8043 (t0) REVERT: M 511 PHE cc_start: 0.9102 (OUTLIER) cc_final: 0.8818 (m-80) REVERT: M 517 GLU cc_start: 0.8250 (tm-30) cc_final: 0.7389 (tm-30) REVERT: N 178 GLN cc_start: 0.8607 (mm-40) cc_final: 0.7316 (mm-40) REVERT: N 207 ILE cc_start: 0.8835 (OUTLIER) cc_final: 0.8527 (mm) REVERT: N 266 ASN cc_start: 0.9112 (t0) cc_final: 0.8875 (t0) REVERT: N 276 ASN cc_start: 0.9006 (t0) cc_final: 0.8682 (t0) REVERT: N 281 LYS cc_start: 0.9175 (ptmm) cc_final: 0.8961 (ptmm) REVERT: N 285 GLU cc_start: 0.8463 (pp20) cc_final: 0.8094 (pp20) REVERT: N 289 PHE cc_start: 0.7458 (OUTLIER) cc_final: 0.7244 (t80) REVERT: N 318 LEU cc_start: 0.8903 (tt) cc_final: 0.8407 (tt) REVERT: N 361 GLU cc_start: 0.8370 (pm20) cc_final: 0.7468 (pm20) REVERT: N 376 GLN cc_start: 0.9415 (mm110) cc_final: 0.8917 (mp10) REVERT: N 386 ASN cc_start: 0.7550 (p0) cc_final: 0.7330 (p0) REVERT: N 409 MET cc_start: 0.8609 (tmm) cc_final: 0.8220 (tmm) REVERT: N 413 LEU cc_start: 0.9430 (OUTLIER) cc_final: 0.9029 (tm) REVERT: N 452 ARG cc_start: 0.7929 (mtp-110) cc_final: 0.7424 (ttt90) REVERT: N 514 GLU cc_start: 0.8887 (OUTLIER) cc_final: 0.8584 (pt0) REVERT: N 525 ASP cc_start: 0.8205 (OUTLIER) cc_final: 0.7814 (m-30) REVERT: N 532 ASN cc_start: 0.8943 (m-40) cc_final: 0.8334 (t0) REVERT: N 556 ARG cc_start: 0.7248 (mmm160) cc_final: 0.6534 (mmp80) REVERT: O 178 GLN cc_start: 0.8634 (mm-40) cc_final: 0.8230 (mm-40) REVERT: O 224 ASN cc_start: 0.8201 (t0) cc_final: 0.7977 (p0) REVERT: O 266 ASN cc_start: 0.9120 (t0) cc_final: 0.8638 (t0) REVERT: O 267 ILE cc_start: 0.8598 (mm) cc_final: 0.8360 (mm) REVERT: O 281 LYS cc_start: 0.8922 (ptmm) cc_final: 0.8631 (ptmm) REVERT: O 289 PHE cc_start: 0.8198 (t80) cc_final: 0.7894 (t80) REVERT: O 326 SER cc_start: 0.8202 (OUTLIER) cc_final: 0.7833 (p) REVERT: O 376 GLN cc_start: 0.8487 (OUTLIER) cc_final: 0.6965 (mp10) REVERT: O 522 LEU cc_start: 0.9477 (mp) cc_final: 0.9197 (mt) outliers start: 386 outliers final: 276 residues processed: 1323 average time/residue: 0.2155 time to fit residues: 495.5361 Evaluate side-chains 1354 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 328 poor density : 1026 time to evaluate : 1.305 ------------------------------------------------------------------------------- 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 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 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 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 377 GLU 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 B residue 517 GLU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 275 THR 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 329 ILE Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL 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 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 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 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 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 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 304 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 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 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 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 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 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 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 377 GLU 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 219 GLU Chi-restraints excluded: chain I residue 289 PHE 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 529 SER 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 402 GLU 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 453 THR 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 496 LEU Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 522 LEU Chi-restraints excluded: chain J residue 529 SER Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL 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 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 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 360 GLU 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 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 310 ILE Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 329 ILE 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 442 THR Chi-restraints excluded: chain M residue 453 THR 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 511 PHE 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 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 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 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 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 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 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: 3.9990 chunk 420 optimal weight: 0.9990 chunk 151 optimal weight: 0.7980 chunk 73 optimal weight: 0.0570 chunk 269 optimal weight: 6.9990 chunk 125 optimal weight: 1.9990 chunk 191 optimal weight: 2.9990 chunk 98 optimal weight: 0.7980 chunk 196 optimal weight: 0.0870 chunk 64 optimal weight: 2.9990 chunk 390 optimal weight: 9.9990 overall best weight: 0.5478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... 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 378 ASN 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 ** 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** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 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 ** 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** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3893 r_free = 0.3893 target = 0.167252 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3407 r_free = 0.3407 target = 0.126084 restraints weight = 52515.957| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.130784 restraints weight = 30210.940| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.133832 restraints weight = 21850.137| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.135705 restraints weight = 18035.603| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3535 r_free = 0.3535 target = 0.136719 restraints weight = 16076.027| |-----------------------------------------------------------------------------| r_work (final): 0.3046 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8482 moved from start: 0.5772 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 41550 Z= 0.135 Angle : 0.749 13.183 56385 Z= 0.366 Chirality : 0.047 0.226 6750 Planarity : 0.005 0.065 7260 Dihedral : 5.393 58.064 5737 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.69 % Favored : 95.31 % Rotamer: Outliers : 7.69 % Allowed : 27.40 % Favored : 64.92 % 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: -2.01 (0.11), residues: 5310 helix: -1.17 (0.22), residues: 645 sheet: -0.82 (0.10), residues: 2460 loop : -1.86 (0.12), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG N 556 TYR 0.023 0.001 TYR G 406 PHE 0.022 0.002 PHE G 289 TRP 0.014 0.001 TRP B 540 HIS 0.012 0.001 HIS J 463 Details of bonding type rmsd/Z covalent geometry : bond 0.00324 / 0.14 (41550) covalent geometry : angle 0.74940 / 0.37 (56385) hydrogen bonds : bond 0.03987 / 2.70 ( 1825) hydrogen bonds : angle 4.43352 / 3.05 ( 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 1384 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 347 poor density : 1037 time to evaluate : 1.595 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 289 PHE cc_start: 0.7957 (t80) cc_final: 0.7252 (t80) REVERT: A 292 MET cc_start: 0.8422 (mtt) cc_final: 0.8118 (mtt) REVERT: A 318 LEU cc_start: 0.8789 (tt) cc_final: 0.8424 (tt) REVERT: A 328 SER cc_start: 0.8111 (OUTLIER) cc_final: 0.7901 (p) REVERT: A 361 GLU cc_start: 0.8626 (pm20) cc_final: 0.7254 (pm20) REVERT: A 392 LYS cc_start: 0.9020 (mptt) cc_final: 0.8740 (mmtp) REVERT: A 410 ILE cc_start: 0.8621 (OUTLIER) cc_final: 0.7945 (pt) REVERT: A 479 ASP cc_start: 0.8513 (t0) cc_final: 0.7938 (t0) REVERT: A 490 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8418 (pp) REVERT: A 514 GLU cc_start: 0.9078 (OUTLIER) cc_final: 0.8470 (pp20) REVERT: A 549 TRP cc_start: 0.9130 (m100) cc_final: 0.8913 (m100) REVERT: B 178 GLN cc_start: 0.8814 (mm-40) cc_final: 0.8507 (mm-40) REVERT: B 272 TYR cc_start: 0.8902 (t80) cc_final: 0.8597 (t80) REVERT: B 281 LYS cc_start: 0.9009 (ptmm) cc_final: 0.8562 (tmmt) REVERT: B 283 THR cc_start: 0.9407 (p) cc_final: 0.9198 (t) REVERT: B 309 TRP cc_start: 0.8764 (m100) cc_final: 0.8384 (m100) REVERT: B 310 ILE cc_start: 0.9201 (OUTLIER) cc_final: 0.8847 (mt) REVERT: B 318 LEU cc_start: 0.9001 (tt) cc_final: 0.8514 (tt) REVERT: B 361 GLU cc_start: 0.8495 (pm20) cc_final: 0.7012 (pm20) REVERT: B 411 ARG cc_start: 0.8195 (OUTLIER) cc_final: 0.7689 (ttm170) REVERT: B 417 SER cc_start: 0.9210 (t) cc_final: 0.8827 (p) REVERT: B 479 ASP cc_start: 0.8495 (t0) cc_final: 0.7908 (t0) REVERT: B 490 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.8033 (pp) REVERT: B 548 LYS cc_start: 0.9134 (tttt) cc_final: 0.8645 (ttpt) REVERT: C 178 GLN cc_start: 0.8238 (mm-40) cc_final: 0.7096 (mm-40) REVERT: C 289 PHE cc_start: 0.7574 (OUTLIER) cc_final: 0.7111 (t80) REVERT: C 376 GLN cc_start: 0.8753 (OUTLIER) cc_final: 0.8286 (mp10) REVERT: C 463 HIS cc_start: 0.8961 (OUTLIER) cc_final: 0.8577 (t-90) REVERT: C 479 ASP cc_start: 0.8405 (t0) cc_final: 0.8144 (t0) REVERT: D 178 GLN cc_start: 0.8378 (mm-40) cc_final: 0.7800 (mm-40) REVERT: D 188 THR cc_start: 0.9500 (t) cc_final: 0.9206 (m) REVERT: D 213 ARG cc_start: 0.8836 (OUTLIER) cc_final: 0.8047 (ptp90) REVERT: D 289 PHE cc_start: 0.7734 (OUTLIER) cc_final: 0.7347 (t80) REVERT: D 364 GLN cc_start: 0.8578 (tt0) cc_final: 0.8352 (tt0) REVERT: D 386 ASN cc_start: 0.7622 (p0) cc_final: 0.7393 (p0) REVERT: D 410 ILE cc_start: 0.8894 (OUTLIER) cc_final: 0.8363 (pt) REVERT: D 411 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7562 (ttm170) REVERT: E 178 GLN cc_start: 0.8862 (mm-40) cc_final: 0.8416 (mm-40) REVERT: E 252 MET cc_start: 0.8265 (ppp) cc_final: 0.7838 (ppp) REVERT: E 272 TYR cc_start: 0.8137 (t80) cc_final: 0.7582 (t80) REVERT: E 281 LYS cc_start: 0.9360 (ptmm) cc_final: 0.8921 (ptmm) REVERT: E 285 GLU cc_start: 0.8410 (pp20) cc_final: 0.7846 (pp20) REVERT: E 289 PHE cc_start: 0.7839 (OUTLIER) cc_final: 0.7235 (t80) REVERT: E 292 MET cc_start: 0.8434 (OUTLIER) cc_final: 0.8082 (tpp) REVERT: E 315 LYS cc_start: 0.8150 (tttm) cc_final: 0.7668 (tttt) REVERT: E 361 GLU cc_start: 0.8613 (pm20) cc_final: 0.8257 (pm20) REVERT: E 386 ASN cc_start: 0.7558 (p0) cc_final: 0.7019 (p0) REVERT: E 402 GLU cc_start: 0.7615 (pm20) cc_final: 0.7098 (pm20) REVERT: E 410 ILE cc_start: 0.8506 (OUTLIER) cc_final: 0.7942 (pt) REVERT: E 467 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8690 (tt) REVERT: E 498 ARG cc_start: 0.8371 (tpp-160) cc_final: 0.7910 (mtp85) REVERT: F 178 GLN cc_start: 0.8821 (mm-40) cc_final: 0.8268 (mm-40) REVERT: F 289 PHE cc_start: 0.7551 (OUTLIER) cc_final: 0.7213 (t80) REVERT: F 361 GLU cc_start: 0.8625 (pm20) cc_final: 0.7244 (pm20) REVERT: F 502 LYS cc_start: 0.8762 (mttp) cc_final: 0.8502 (mtpp) REVERT: F 517 GLU cc_start: 0.8486 (tm-30) cc_final: 0.7563 (tm-30) REVERT: F 549 TRP cc_start: 0.9203 (m100) cc_final: 0.8639 (m100) REVERT: G 178 GLN cc_start: 0.8469 (mm-40) cc_final: 0.7955 (mm-40) REVERT: G 193 ARG cc_start: 0.8613 (mtm-85) cc_final: 0.7939 (mtp85) REVERT: G 252 MET cc_start: 0.8319 (ppp) cc_final: 0.7869 (ppp) REVERT: G 289 PHE cc_start: 0.7569 (OUTLIER) cc_final: 0.7130 (t80) REVERT: G 304 VAL cc_start: 0.9776 (OUTLIER) cc_final: 0.9484 (m) REVERT: G 310 ILE cc_start: 0.9528 (OUTLIER) cc_final: 0.9221 (mt) REVERT: G 329 ILE cc_start: 0.7702 (OUTLIER) cc_final: 0.7470 (pt) REVERT: G 372 VAL cc_start: 0.9430 (m) cc_final: 0.9043 (p) REVERT: G 376 GLN cc_start: 0.8686 (OUTLIER) cc_final: 0.7580 (mp-120) REVERT: G 410 ILE cc_start: 0.8514 (OUTLIER) cc_final: 0.8074 (pt) REVERT: G 490 LEU cc_start: 0.8208 (OUTLIER) cc_final: 0.7885 (pp) REVERT: G 540 TRP cc_start: 0.9047 (t60) cc_final: 0.8420 (t60) REVERT: H 178 GLN cc_start: 0.8722 (mm-40) cc_final: 0.8120 (mm-40) REVERT: H 212 GLU cc_start: 0.9117 (tp30) cc_final: 0.8798 (tp30) REVERT: H 272 TYR cc_start: 0.8584 (t80) cc_final: 0.8065 (t80) REVERT: H 310 ILE cc_start: 0.9433 (OUTLIER) cc_final: 0.9164 (mt) REVERT: H 352 PHE cc_start: 0.8652 (p90) cc_final: 0.8117 (p90) REVERT: H 402 GLU cc_start: 0.8221 (pm20) cc_final: 0.7569 (pm20) REVERT: H 416 PHE cc_start: 0.9268 (m-80) cc_final: 0.8906 (m-10) REVERT: H 492 LEU cc_start: 0.8688 (OUTLIER) cc_final: 0.8399 (tp) REVERT: H 514 GLU cc_start: 0.9031 (pp20) cc_final: 0.8679 (pt0) REVERT: H 517 GLU cc_start: 0.8048 (tm-30) cc_final: 0.7283 (tm-30) REVERT: H 540 TRP cc_start: 0.8983 (t60) cc_final: 0.8604 (t60) REVERT: I 178 GLN cc_start: 0.8722 (mm-40) cc_final: 0.8482 (mm-40) REVERT: I 252 MET cc_start: 0.7693 (ppp) cc_final: 0.7372 (ppp) REVERT: I 285 GLU cc_start: 0.8554 (pp20) cc_final: 0.8096 (pp20) REVERT: I 289 PHE cc_start: 0.7755 (OUTLIER) cc_final: 0.7189 (t80) REVERT: I 376 GLN cc_start: 0.8725 (OUTLIER) cc_final: 0.7913 (mm-40) REVERT: I 377 GLU cc_start: 0.8437 (pm20) cc_final: 0.8109 (pm20) REVERT: I 392 LYS cc_start: 0.8793 (mptt) cc_final: 0.8473 (mmtp) REVERT: I 410 ILE cc_start: 0.8639 (OUTLIER) cc_final: 0.8059 (pt) REVERT: I 411 ARG cc_start: 0.8145 (OUTLIER) cc_final: 0.7904 (ptp90) REVERT: I 421 GLN cc_start: 0.8732 (OUTLIER) cc_final: 0.8321 (mt0) REVERT: I 430 ASP cc_start: 0.8678 (OUTLIER) cc_final: 0.8330 (t0) REVERT: I 479 ASP cc_start: 0.8673 (t0) cc_final: 0.7987 (t0) REVERT: I 517 GLU cc_start: 0.8497 (OUTLIER) cc_final: 0.7935 (tm-30) REVERT: I 540 TRP cc_start: 0.9174 (t60) cc_final: 0.8267 (t60) REVERT: J 178 GLN cc_start: 0.8825 (mm-40) cc_final: 0.7925 (mm-40) REVERT: J 261 ASN cc_start: 0.9053 (t0) cc_final: 0.8743 (p0) REVERT: J 318 LEU cc_start: 0.8953 (tt) cc_final: 0.8333 (tt) REVERT: J 361 GLU cc_start: 0.8649 (pm20) cc_final: 0.8337 (pm20) REVERT: J 378 ASN cc_start: 0.9210 (m110) cc_final: 0.8890 (m-40) REVERT: J 479 ASP cc_start: 0.8865 (t0) cc_final: 0.8236 (t0) REVERT: J 502 LYS cc_start: 0.8718 (mttp) cc_final: 0.8372 (mtpp) REVERT: K 193 ARG cc_start: 0.8226 (mtm-85) cc_final: 0.7835 (mtp85) REVERT: K 220 GLN cc_start: 0.8662 (tp-100) cc_final: 0.8459 (tp40) REVERT: K 285 GLU cc_start: 0.8508 (pp20) cc_final: 0.8028 (pp20) REVERT: K 292 MET cc_start: 0.8402 (mtt) cc_final: 0.8150 (mtt) REVERT: K 377 GLU cc_start: 0.8495 (pm20) cc_final: 0.7648 (mp0) REVERT: K 386 ASN cc_start: 0.8317 (p0) cc_final: 0.8050 (p0) REVERT: K 479 ASP cc_start: 0.8479 (t70) cc_final: 0.8180 (t0) REVERT: K 486 PHE cc_start: 0.7656 (OUTLIER) cc_final: 0.7232 (m-10) REVERT: K 532 ASN cc_start: 0.9072 (m-40) cc_final: 0.8760 (t0) REVERT: L 177 ARG cc_start: 0.8664 (mmm-85) cc_final: 0.8320 (mmm-85) REVERT: L 178 GLN cc_start: 0.8324 (mm-40) cc_final: 0.7726 (mm-40) REVERT: L 289 PHE cc_start: 0.8074 (OUTLIER) cc_final: 0.7735 (t80) REVERT: L 292 MET cc_start: 0.8042 (ttm) cc_final: 0.7816 (mtt) REVERT: L 310 ILE cc_start: 0.9471 (OUTLIER) cc_final: 0.8883 (mt) REVERT: L 361 GLU cc_start: 0.8398 (pm20) cc_final: 0.7106 (pm20) REVERT: L 532 ASN cc_start: 0.9113 (m-40) cc_final: 0.8749 (t0) REVERT: L 544 ASP cc_start: 0.8086 (t0) cc_final: 0.7875 (t0) REVERT: M 212 GLU cc_start: 0.8931 (tp30) cc_final: 0.8450 (tp30) REVERT: M 252 MET cc_start: 0.8115 (ppp) cc_final: 0.7655 (ppp) REVERT: M 281 LYS cc_start: 0.9397 (ttpt) cc_final: 0.9023 (ttpp) REVERT: M 306 LEU cc_start: 0.8966 (tt) cc_final: 0.8405 (mt) REVERT: M 318 LEU cc_start: 0.8957 (tt) cc_final: 0.8567 (tt) REVERT: M 361 GLU cc_start: 0.8431 (pm20) cc_final: 0.6576 (pm20) REVERT: M 376 GLN cc_start: 0.8700 (OUTLIER) cc_final: 0.8336 (mp10) REVERT: M 386 ASN cc_start: 0.8878 (p0) cc_final: 0.8503 (p0) REVERT: M 410 ILE cc_start: 0.8753 (OUTLIER) cc_final: 0.7971 (pt) REVERT: M 479 ASP cc_start: 0.8463 (t0) cc_final: 0.8095 (t0) REVERT: M 517 GLU cc_start: 0.8216 (tm-30) cc_final: 0.7337 (tm-30) REVERT: N 178 GLN cc_start: 0.8665 (mm-40) cc_final: 0.7330 (mm-40) REVERT: N 207 ILE cc_start: 0.8906 (OUTLIER) cc_final: 0.8669 (mm) REVERT: N 276 ASN cc_start: 0.8938 (t0) cc_final: 0.8617 (t0) REVERT: N 281 LYS cc_start: 0.9175 (ptmm) cc_final: 0.8944 (ptmm) REVERT: N 285 GLU cc_start: 0.8418 (pp20) cc_final: 0.8041 (pp20) REVERT: N 289 PHE cc_start: 0.7434 (OUTLIER) cc_final: 0.7214 (t80) REVERT: N 318 LEU cc_start: 0.8923 (tt) cc_final: 0.8550 (tt) REVERT: N 361 GLU cc_start: 0.8406 (pm20) cc_final: 0.7418 (pm20) REVERT: N 376 GLN cc_start: 0.9384 (mm110) cc_final: 0.9100 (mp10) REVERT: N 386 ASN cc_start: 0.7645 (p0) cc_final: 0.7433 (p0) REVERT: N 409 MET cc_start: 0.8609 (tmm) cc_final: 0.8252 (tmm) REVERT: N 413 LEU cc_start: 0.9454 (OUTLIER) cc_final: 0.9021 (tm) REVERT: N 423 GLU cc_start: 0.8678 (tt0) cc_final: 0.8289 (mt-10) REVERT: N 452 ARG cc_start: 0.7941 (mtp-110) cc_final: 0.7510 (ttt90) REVERT: N 514 GLU cc_start: 0.8890 (OUTLIER) cc_final: 0.8567 (pt0) REVERT: N 525 ASP cc_start: 0.8201 (OUTLIER) cc_final: 0.7821 (m-30) REVERT: N 532 ASN cc_start: 0.8935 (m-40) cc_final: 0.8285 (t0) REVERT: N 556 ARG cc_start: 0.7307 (mmm160) cc_final: 0.6566 (mmp80) REVERT: O 178 GLN cc_start: 0.8549 (mm-40) cc_final: 0.8219 (mm-40) REVERT: O 224 ASN cc_start: 0.8236 (t0) cc_final: 0.7971 (p0) REVERT: O 266 ASN cc_start: 0.9160 (t0) cc_final: 0.8712 (t0) REVERT: O 267 ILE cc_start: 0.8632 (mm) cc_final: 0.8387 (mm) REVERT: O 289 PHE cc_start: 0.8198 (t80) cc_final: 0.7884 (t80) REVERT: O 376 GLN cc_start: 0.8391 (OUTLIER) cc_final: 0.8152 (mp10) REVERT: O 426 LEU cc_start: 0.8961 (mt) cc_final: 0.8627 (mt) REVERT: O 479 ASP cc_start: 0.8559 (t0) cc_final: 0.8282 (t0) REVERT: O 522 LEU cc_start: 0.9480 (mp) cc_final: 0.9186 (mt) REVERT: O 555 ASP cc_start: 0.7747 (t70) cc_final: 0.7251 (t0) outliers start: 347 outliers final: 269 residues processed: 1274 average time/residue: 0.2167 time to fit residues: 481.0593 Evaluate side-chains 1319 residues out of total 4650 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 315 poor density : 1004 time to evaluate : 1.505 ------------------------------------------------------------------------------- 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 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 463 HIS 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 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 377 GLU 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 547 GLN Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 289 PHE Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 376 GLN 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 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 518 ILE 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 275 THR Chi-restraints excluded: chain D residue 289 PHE Chi-restraints excluded: chain D residue 291 GLU 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 507 VAL Chi-restraints excluded: chain D residue 520 ASP Chi-restraints excluded: chain D residue 548 LYS 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 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 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 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 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 382 ILE 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 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 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 377 GLU 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 289 PHE 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 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 402 GLU 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 453 THR 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 490 LEU Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 522 LEU Chi-restraints excluded: chain J residue 529 SER 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 323 THR Chi-restraints excluded: chain K residue 347 LEU 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 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 486 PHE Chi-restraints excluded: chain K residue 505 SER Chi-restraints excluded: chain K residue 507 VAL 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 375 THR Chi-restraints excluded: chain L residue 402 GLU 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 311 VAL Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU 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 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 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 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 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 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 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 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 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 213 optimal weight: 0.8980 chunk 460 optimal weight: 7.9990 chunk 397 optimal weight: 5.9990 chunk 328 optimal weight: 2.9990 chunk 157 optimal weight: 1.9990 chunk 112 optimal weight: 0.7980 chunk 243 optimal weight: 2.9990 chunk 250 optimal weight: 1.9990 chunk 102 optimal weight: 0.9980 chunk 72 optimal weight: 1.9990 chunk 312 optimal weight: 0.0370 overall best weight: 0.9460 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... 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** B 547 GLN ** 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** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 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 ** 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 506 ASN 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 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3870 r_free = 0.3870 target = 0.165115 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3373 r_free = 0.3373 target = 0.123518 restraints weight = 53036.178| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.128223 restraints weight = 30631.558| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.131242 restraints weight = 22199.657| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3485 r_free = 0.3485 target = 0.132796 restraints weight = 18399.234| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3503 r_free = 0.3503 target = 0.134119 restraints weight = 16541.494| |-----------------------------------------------------------------------------| r_work (final): 0.3004 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8546 moved from start: 0.5795 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.085 41550 Z= 0.169 Angle : 0.766 13.882 56385 Z= 0.377 Chirality : 0.048 0.226 6750 Planarity : 0.005 0.065 7260 Dihedral : 5.444 59.568 5733 Min Nonbonded Distance : 2.370 Molprobity Statistics. All-atom Clashscore : 9.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.14 % Favored : 94.86 % Rotamer: Outliers : 7.97 % Allowed : 27.35 % Favored : 64.67 % 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: -2.00 (0.11), residues: 5310 helix: -1.17 (0.22), residues: 645 sheet: -0.83 (0.10), residues: 2460 loop : -1.82 (0.13), residues: 2205 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG N 556 TYR 0.028 0.002 TYR G 406 PHE 0.025 0.002 PHE G 289 TRP 0.014 0.001 TRP B 540 HIS 0.007 0.001 HIS H 463 Details of bonding type rmsd/Z covalent geometry : bond 0.00411 / 0.17 (41550) covalent geometry : angle 0.76600 / 0.38 (56385) hydrogen bonds : bond 0.04258 / 2.89 ( 1825) hydrogen bonds : angle 4.50506 / 3.10 ( 7401) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9637.72 seconds wall clock time: 166 minutes 6.08 seconds (9966.08 seconds total)