Starting phenix.real_space_refine on Sun Sep 29 03:03:07 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6duz_8913/09_2024/6duz_8913.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6duz_8913/09_2024/6duz_8913.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6duz_8913/09_2024/6duz_8913.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6duz_8913/09_2024/6duz_8913.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6duz_8913/09_2024/6duz_8913.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6duz_8913/09_2024/6duz_8913.cif" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } 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= 0.001 sd= 0.029 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 168 5.16 5 C 45888 2.51 5 N 12912 2.21 5 O 13776 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 72744 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 1600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 194, 1600 Classifications: {'peptide': 194} Link IDs: {'PTRANS': 6, 'TRANS': 187} Chain: "Y" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Restraints were copied for chains: C, B, E, D, G, F, I, H, K, J, M, L, O, N, Q, P, S, R, U, T, W, V, X, Z, a, c, b, e, d, g, f, i, h, k, j, m, l, o, n, q, p, s, r, u, t, v Time building chain proxies: 11.43, per 1000 atoms: 0.16 Number of scatterers: 72744 At special positions: 0 Unit cell: (262.5, 262.5, 80.5, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 168 16.00 O 13776 8.00 N 12912 7.00 C 45888 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: 12.49 Conformation dependent library (CDL) restraints added in 7.0 seconds 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17280 Finding SS restraints... Secondary structure from input PDB file: 336 helices and 120 sheets defined 40.2% alpha, 17.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.06 Creating SS restraints... Processing helix chain 'A' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU A 176 " --> pdb=" O GLU A 172 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU A 177 " --> pdb=" O LEU A 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 172 through 177' Processing helix chain 'A' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP A 206 " --> pdb=" O ARG A 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL A 210 " --> pdb=" O TRP A 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY A 214 " --> pdb=" O VAL A 210 " (cutoff:3.500A) Processing helix chain 'A' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE A 232 " --> pdb=" O GLU A 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE A 234 " --> pdb=" O LYS A 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP A 235 " --> pdb=" O ARG A 231 " (cutoff:3.500A) Processing helix chain 'A' and resid 268 through 283 removed outlier: 3.833A pdb=" N LEU A 272 " --> pdb=" O SER A 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU A 273 " --> pdb=" O LYS A 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL A 274 " --> pdb=" O LYS A 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA A 281 " --> pdb=" O GLN A 277 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET A 283 " --> pdb=" O LEU A 279 " (cutoff:3.500A) Processing helix chain 'A' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA A 300 " --> pdb=" O ASP A 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA A 303 " --> pdb=" O ALA A 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU A 304 " --> pdb=" O ALA A 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU A 307 " --> pdb=" O ALA A 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN A 309 " --> pdb=" O ALA A 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN A 310 " --> pdb=" O GLY A 306 " (cutoff:3.500A) Processing helix chain 'A' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA A 339 " --> pdb=" O GLU A 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG A 340 " --> pdb=" O ILE A 336 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER A 345 " --> pdb=" O GLN A 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG A 348 " --> pdb=" O ASP A 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR A 349 " --> pdb=" O SER A 345 " (cutoff:3.500A) Processing helix chain 'B' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU B 176 " --> pdb=" O GLU B 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU B 177 " --> pdb=" O LEU B 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 172 through 177' Processing helix chain 'B' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP B 206 " --> pdb=" O ARG B 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL B 210 " --> pdb=" O TRP B 206 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY B 214 " --> pdb=" O VAL B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE B 232 " --> pdb=" O GLU B 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE B 234 " --> pdb=" O LYS B 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP B 235 " --> pdb=" O ARG B 231 " (cutoff:3.500A) Processing helix chain 'B' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU B 272 " --> pdb=" O SER B 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU B 273 " --> pdb=" O LYS B 269 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL B 274 " --> pdb=" O LYS B 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA B 281 " --> pdb=" O GLN B 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET B 283 " --> pdb=" O LEU B 279 " (cutoff:3.500A) Processing helix chain 'B' and resid 296 through 310 removed outlier: 3.791A pdb=" N ALA B 300 " --> pdb=" O ASP B 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA B 303 " --> pdb=" O ALA B 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU B 304 " --> pdb=" O ALA B 300 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU B 307 " --> pdb=" O ALA B 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN B 309 " --> pdb=" O ALA B 305 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLN B 310 " --> pdb=" O GLY B 306 " (cutoff:3.500A) Processing helix chain 'B' and resid 333 through 350 removed outlier: 4.116A pdb=" N ALA B 339 " --> pdb=" O GLU B 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG B 340 " --> pdb=" O ILE B 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER B 345 " --> pdb=" O GLN B 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG B 348 " --> pdb=" O ASP B 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR B 349 " --> pdb=" O SER B 345 " (cutoff:3.500A) Processing helix chain 'C' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU C 176 " --> pdb=" O GLU C 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU C 177 " --> pdb=" O LEU C 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 172 through 177' Processing helix chain 'C' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP C 206 " --> pdb=" O ARG C 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL C 210 " --> pdb=" O TRP C 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY C 214 " --> pdb=" O VAL C 210 " (cutoff:3.500A) Processing helix chain 'C' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE C 232 " --> pdb=" O GLU C 228 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE C 234 " --> pdb=" O LYS C 230 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N TRP C 235 " --> pdb=" O ARG C 231 " (cutoff:3.500A) Processing helix chain 'C' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU C 272 " --> pdb=" O SER C 268 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N GLU C 273 " --> pdb=" O LYS C 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL C 274 " --> pdb=" O LYS C 270 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA C 281 " --> pdb=" O GLN C 277 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N MET C 283 " --> pdb=" O LEU C 279 " (cutoff:3.500A) Processing helix chain 'C' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA C 300 " --> pdb=" O ASP C 296 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA C 303 " --> pdb=" O ALA C 299 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU C 304 " --> pdb=" O ALA C 300 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU C 307 " --> pdb=" O ALA C 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN C 309 " --> pdb=" O ALA C 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN C 310 " --> pdb=" O GLY C 306 " (cutoff:3.500A) Processing helix chain 'C' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA C 339 " --> pdb=" O GLU C 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG C 340 " --> pdb=" O ILE C 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER C 345 " --> pdb=" O GLN C 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG C 348 " --> pdb=" O ASP C 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR C 349 " --> pdb=" O SER C 345 " (cutoff:3.500A) Processing helix chain 'D' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU D 176 " --> pdb=" O GLU D 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU D 177 " --> pdb=" O LEU D 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 172 through 177' Processing helix chain 'D' and resid 200 through 214 removed outlier: 3.513A pdb=" N TRP D 206 " --> pdb=" O ARG D 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL D 210 " --> pdb=" O TRP D 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY D 214 " --> pdb=" O VAL D 210 " (cutoff:3.500A) Processing helix chain 'D' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE D 232 " --> pdb=" O GLU D 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE D 234 " --> pdb=" O LYS D 230 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TRP D 235 " --> pdb=" O ARG D 231 " (cutoff:3.500A) Processing helix chain 'D' and resid 268 through 283 removed outlier: 3.833A pdb=" N LEU D 272 " --> pdb=" O SER D 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU D 273 " --> pdb=" O LYS D 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL D 274 " --> pdb=" O LYS D 270 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ALA D 281 " --> pdb=" O GLN D 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET D 283 " --> pdb=" O LEU D 279 " (cutoff:3.500A) Processing helix chain 'D' and resid 296 through 310 removed outlier: 3.789A pdb=" N ALA D 300 " --> pdb=" O ASP D 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA D 303 " --> pdb=" O ALA D 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU D 304 " --> pdb=" O ALA D 300 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU D 307 " --> pdb=" O ALA D 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN D 309 " --> pdb=" O ALA D 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN D 310 " --> pdb=" O GLY D 306 " (cutoff:3.500A) Processing helix chain 'D' and resid 333 through 350 removed outlier: 4.118A pdb=" N ALA D 339 " --> pdb=" O GLU D 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG D 340 " --> pdb=" O ILE D 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER D 345 " --> pdb=" O GLN D 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG D 348 " --> pdb=" O ASP D 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR D 349 " --> pdb=" O SER D 345 " (cutoff:3.500A) Processing helix chain 'E' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU E 176 " --> pdb=" O GLU E 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU E 177 " --> pdb=" O LEU E 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 172 through 177' Processing helix chain 'E' and resid 200 through 214 removed outlier: 3.513A pdb=" N TRP E 206 " --> pdb=" O ARG E 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL E 210 " --> pdb=" O TRP E 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY E 214 " --> pdb=" O VAL E 210 " (cutoff:3.500A) Processing helix chain 'E' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE E 232 " --> pdb=" O GLU E 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE E 234 " --> pdb=" O LYS E 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP E 235 " --> pdb=" O ARG E 231 " (cutoff:3.500A) Processing helix chain 'E' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU E 272 " --> pdb=" O SER E 268 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLU E 273 " --> pdb=" O LYS E 269 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL E 274 " --> pdb=" O LYS E 270 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA E 281 " --> pdb=" O GLN E 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET E 283 " --> pdb=" O LEU E 279 " (cutoff:3.500A) Processing helix chain 'E' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA E 300 " --> pdb=" O ASP E 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA E 303 " --> pdb=" O ALA E 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU E 304 " --> pdb=" O ALA E 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU E 307 " --> pdb=" O ALA E 303 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLN E 309 " --> pdb=" O ALA E 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN E 310 " --> pdb=" O GLY E 306 " (cutoff:3.500A) Processing helix chain 'E' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA E 339 " --> pdb=" O GLU E 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG E 340 " --> pdb=" O ILE E 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER E 345 " --> pdb=" O GLN E 341 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG E 348 " --> pdb=" O ASP E 344 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N THR E 349 " --> pdb=" O SER E 345 " (cutoff:3.500A) Processing helix chain 'F' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU F 176 " --> pdb=" O GLU F 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU F 177 " --> pdb=" O LEU F 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 172 through 177' Processing helix chain 'F' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP F 206 " --> pdb=" O ARG F 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL F 210 " --> pdb=" O TRP F 206 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY F 214 " --> pdb=" O VAL F 210 " (cutoff:3.500A) Processing helix chain 'F' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE F 232 " --> pdb=" O GLU F 228 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE F 234 " --> pdb=" O LYS F 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP F 235 " --> pdb=" O ARG F 231 " (cutoff:3.500A) Processing helix chain 'F' and resid 268 through 283 removed outlier: 3.833A pdb=" N LEU F 272 " --> pdb=" O SER F 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU F 273 " --> pdb=" O LYS F 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL F 274 " --> pdb=" O LYS F 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA F 281 " --> pdb=" O GLN F 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET F 283 " --> pdb=" O LEU F 279 " (cutoff:3.500A) Processing helix chain 'F' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA F 300 " --> pdb=" O ASP F 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA F 303 " --> pdb=" O ALA F 299 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU F 304 " --> pdb=" O ALA F 300 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU F 307 " --> pdb=" O ALA F 303 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN F 309 " --> pdb=" O ALA F 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN F 310 " --> pdb=" O GLY F 306 " (cutoff:3.500A) Processing helix chain 'F' and resid 333 through 350 removed outlier: 4.118A pdb=" N ALA F 339 " --> pdb=" O GLU F 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG F 340 " --> pdb=" O ILE F 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER F 345 " --> pdb=" O GLN F 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG F 348 " --> pdb=" O ASP F 344 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N THR F 349 " --> pdb=" O SER F 345 " (cutoff:3.500A) Processing helix chain 'G' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU G 176 " --> pdb=" O GLU G 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU G 177 " --> pdb=" O LEU G 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 172 through 177' Processing helix chain 'G' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP G 206 " --> pdb=" O ARG G 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL G 210 " --> pdb=" O TRP G 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY G 214 " --> pdb=" O VAL G 210 " (cutoff:3.500A) Processing helix chain 'G' and resid 226 through 237 removed outlier: 3.885A pdb=" N ILE G 232 " --> pdb=" O GLU G 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE G 234 " --> pdb=" O LYS G 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP G 235 " --> pdb=" O ARG G 231 " (cutoff:3.500A) Processing helix chain 'G' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU G 272 " --> pdb=" O SER G 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU G 273 " --> pdb=" O LYS G 269 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL G 274 " --> pdb=" O LYS G 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA G 281 " --> pdb=" O GLN G 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET G 283 " --> pdb=" O LEU G 279 " (cutoff:3.500A) Processing helix chain 'G' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA G 300 " --> pdb=" O ASP G 296 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA G 303 " --> pdb=" O ALA G 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU G 304 " --> pdb=" O ALA G 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU G 307 " --> pdb=" O ALA G 303 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLN G 309 " --> pdb=" O ALA G 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN G 310 " --> pdb=" O GLY G 306 " (cutoff:3.500A) Processing helix chain 'G' and resid 333 through 350 removed outlier: 4.118A pdb=" N ALA G 339 " --> pdb=" O GLU G 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG G 340 " --> pdb=" O ILE G 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER G 345 " --> pdb=" O GLN G 341 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG G 348 " --> pdb=" O ASP G 344 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N THR G 349 " --> pdb=" O SER G 345 " (cutoff:3.500A) Processing helix chain 'H' and resid 172 through 177 removed outlier: 3.854A pdb=" N LEU H 176 " --> pdb=" O GLU H 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU H 177 " --> pdb=" O LEU H 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 172 through 177' Processing helix chain 'H' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP H 206 " --> pdb=" O ARG H 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL H 210 " --> pdb=" O TRP H 206 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY H 214 " --> pdb=" O VAL H 210 " (cutoff:3.500A) Processing helix chain 'H' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE H 232 " --> pdb=" O GLU H 228 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE H 234 " --> pdb=" O LYS H 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP H 235 " --> pdb=" O ARG H 231 " (cutoff:3.500A) Processing helix chain 'H' and resid 268 through 283 removed outlier: 3.834A pdb=" N LEU H 272 " --> pdb=" O SER H 268 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLU H 273 " --> pdb=" O LYS H 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL H 274 " --> pdb=" O LYS H 270 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA H 281 " --> pdb=" O GLN H 277 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET H 283 " --> pdb=" O LEU H 279 " (cutoff:3.500A) Processing helix chain 'H' and resid 296 through 310 removed outlier: 3.789A pdb=" N ALA H 300 " --> pdb=" O ASP H 296 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA H 303 " --> pdb=" O ALA H 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU H 304 " --> pdb=" O ALA H 300 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU H 307 " --> pdb=" O ALA H 303 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN H 309 " --> pdb=" O ALA H 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN H 310 " --> pdb=" O GLY H 306 " (cutoff:3.500A) Processing helix chain 'H' and resid 333 through 350 removed outlier: 4.118A pdb=" N ALA H 339 " --> pdb=" O GLU H 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG H 340 " --> pdb=" O ILE H 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER H 345 " --> pdb=" O GLN H 341 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG H 348 " --> pdb=" O ASP H 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR H 349 " --> pdb=" O SER H 345 " (cutoff:3.500A) Processing helix chain 'I' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU I 176 " --> pdb=" O GLU I 172 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU I 177 " --> pdb=" O LEU I 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 172 through 177' Processing helix chain 'I' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP I 206 " --> pdb=" O ARG I 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL I 210 " --> pdb=" O TRP I 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY I 214 " --> pdb=" O VAL I 210 " (cutoff:3.500A) Processing helix chain 'I' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE I 232 " --> pdb=" O GLU I 228 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE I 234 " --> pdb=" O LYS I 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP I 235 " --> pdb=" O ARG I 231 " (cutoff:3.500A) Processing helix chain 'I' and resid 268 through 283 removed outlier: 3.833A pdb=" N LEU I 272 " --> pdb=" O SER I 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU I 273 " --> pdb=" O LYS I 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL I 274 " --> pdb=" O LYS I 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA I 281 " --> pdb=" O GLN I 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET I 283 " --> pdb=" O LEU I 279 " (cutoff:3.500A) Processing helix chain 'I' and resid 296 through 310 removed outlier: 3.789A pdb=" N ALA I 300 " --> pdb=" O ASP I 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA I 303 " --> pdb=" O ALA I 299 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU I 304 " --> pdb=" O ALA I 300 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU I 307 " --> pdb=" O ALA I 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN I 309 " --> pdb=" O ALA I 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN I 310 " --> pdb=" O GLY I 306 " (cutoff:3.500A) Processing helix chain 'I' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA I 339 " --> pdb=" O GLU I 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG I 340 " --> pdb=" O ILE I 336 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER I 345 " --> pdb=" O GLN I 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG I 348 " --> pdb=" O ASP I 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR I 349 " --> pdb=" O SER I 345 " (cutoff:3.500A) Processing helix chain 'J' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU J 176 " --> pdb=" O GLU J 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU J 177 " --> pdb=" O LEU J 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 172 through 177' Processing helix chain 'J' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP J 206 " --> pdb=" O ARG J 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL J 210 " --> pdb=" O TRP J 206 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY J 214 " --> pdb=" O VAL J 210 " (cutoff:3.500A) Processing helix chain 'J' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE J 232 " --> pdb=" O GLU J 228 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE J 234 " --> pdb=" O LYS J 230 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TRP J 235 " --> pdb=" O ARG J 231 " (cutoff:3.500A) Processing helix chain 'J' and resid 268 through 283 removed outlier: 3.833A pdb=" N LEU J 272 " --> pdb=" O SER J 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU J 273 " --> pdb=" O LYS J 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL J 274 " --> pdb=" O LYS J 270 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA J 281 " --> pdb=" O GLN J 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET J 283 " --> pdb=" O LEU J 279 " (cutoff:3.500A) Processing helix chain 'J' and resid 296 through 310 removed outlier: 3.789A pdb=" N ALA J 300 " --> pdb=" O ASP J 296 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA J 303 " --> pdb=" O ALA J 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU J 304 " --> pdb=" O ALA J 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU J 307 " --> pdb=" O ALA J 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN J 309 " --> pdb=" O ALA J 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN J 310 " --> pdb=" O GLY J 306 " (cutoff:3.500A) Processing helix chain 'J' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA J 339 " --> pdb=" O GLU J 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG J 340 " --> pdb=" O ILE J 336 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER J 345 " --> pdb=" O GLN J 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG J 348 " --> pdb=" O ASP J 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR J 349 " --> pdb=" O SER J 345 " (cutoff:3.500A) Processing helix chain 'K' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU K 176 " --> pdb=" O GLU K 172 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU K 177 " --> pdb=" O LEU K 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 172 through 177' Processing helix chain 'K' and resid 200 through 214 removed outlier: 3.513A pdb=" N TRP K 206 " --> pdb=" O ARG K 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL K 210 " --> pdb=" O TRP K 206 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY K 214 " --> pdb=" O VAL K 210 " (cutoff:3.500A) Processing helix chain 'K' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE K 232 " --> pdb=" O GLU K 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE K 234 " --> pdb=" O LYS K 230 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TRP K 235 " --> pdb=" O ARG K 231 " (cutoff:3.500A) Processing helix chain 'K' and resid 268 through 283 removed outlier: 3.833A pdb=" N LEU K 272 " --> pdb=" O SER K 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU K 273 " --> pdb=" O LYS K 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL K 274 " --> pdb=" O LYS K 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA K 281 " --> pdb=" O GLN K 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET K 283 " --> pdb=" O LEU K 279 " (cutoff:3.500A) Processing helix chain 'K' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA K 300 " --> pdb=" O ASP K 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA K 303 " --> pdb=" O ALA K 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU K 304 " --> pdb=" O ALA K 300 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU K 307 " --> pdb=" O ALA K 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN K 309 " --> pdb=" O ALA K 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN K 310 " --> pdb=" O GLY K 306 " (cutoff:3.500A) Processing helix chain 'K' and resid 333 through 350 removed outlier: 4.118A pdb=" N ALA K 339 " --> pdb=" O GLU K 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG K 340 " --> pdb=" O ILE K 336 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER K 345 " --> pdb=" O GLN K 341 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG K 348 " --> pdb=" O ASP K 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR K 349 " --> pdb=" O SER K 345 " (cutoff:3.500A) Processing helix chain 'L' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU L 176 " --> pdb=" O GLU L 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU L 177 " --> pdb=" O LEU L 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 172 through 177' Processing helix chain 'L' and resid 200 through 214 removed outlier: 3.515A pdb=" N TRP L 206 " --> pdb=" O ARG L 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL L 210 " --> pdb=" O TRP L 206 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY L 214 " --> pdb=" O VAL L 210 " (cutoff:3.500A) Processing helix chain 'L' and resid 226 through 237 removed outlier: 3.883A pdb=" N ILE L 232 " --> pdb=" O GLU L 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE L 234 " --> pdb=" O LYS L 230 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N TRP L 235 " --> pdb=" O ARG L 231 " (cutoff:3.500A) Processing helix chain 'L' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU L 272 " --> pdb=" O SER L 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU L 273 " --> pdb=" O LYS L 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL L 274 " --> pdb=" O LYS L 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA L 281 " --> pdb=" O GLN L 277 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET L 283 " --> pdb=" O LEU L 279 " (cutoff:3.500A) Processing helix chain 'L' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA L 300 " --> pdb=" O ASP L 296 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA L 303 " --> pdb=" O ALA L 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU L 304 " --> pdb=" O ALA L 300 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU L 307 " --> pdb=" O ALA L 303 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLN L 309 " --> pdb=" O ALA L 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN L 310 " --> pdb=" O GLY L 306 " (cutoff:3.500A) Processing helix chain 'L' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA L 339 " --> pdb=" O GLU L 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG L 340 " --> pdb=" O ILE L 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER L 345 " --> pdb=" O GLN L 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG L 348 " --> pdb=" O ASP L 344 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N THR L 349 " --> pdb=" O SER L 345 " (cutoff:3.500A) Processing helix chain 'M' and resid 172 through 177 removed outlier: 3.854A pdb=" N LEU M 176 " --> pdb=" O GLU M 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU M 177 " --> pdb=" O LEU M 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 172 through 177' Processing helix chain 'M' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP M 206 " --> pdb=" O ARG M 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL M 210 " --> pdb=" O TRP M 206 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY M 214 " --> pdb=" O VAL M 210 " (cutoff:3.500A) Processing helix chain 'M' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE M 232 " --> pdb=" O GLU M 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE M 234 " --> pdb=" O LYS M 230 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TRP M 235 " --> pdb=" O ARG M 231 " (cutoff:3.500A) Processing helix chain 'M' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU M 272 " --> pdb=" O SER M 268 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N GLU M 273 " --> pdb=" O LYS M 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL M 274 " --> pdb=" O LYS M 270 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA M 281 " --> pdb=" O GLN M 277 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N MET M 283 " --> pdb=" O LEU M 279 " (cutoff:3.500A) Processing helix chain 'M' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA M 300 " --> pdb=" O ASP M 296 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ALA M 303 " --> pdb=" O ALA M 299 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU M 304 " --> pdb=" O ALA M 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU M 307 " --> pdb=" O ALA M 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN M 309 " --> pdb=" O ALA M 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN M 310 " --> pdb=" O GLY M 306 " (cutoff:3.500A) Processing helix chain 'M' and resid 333 through 350 removed outlier: 4.118A pdb=" N ALA M 339 " --> pdb=" O GLU M 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG M 340 " --> pdb=" O ILE M 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER M 345 " --> pdb=" O GLN M 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG M 348 " --> pdb=" O ASP M 344 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N THR M 349 " --> pdb=" O SER M 345 " (cutoff:3.500A) Processing helix chain 'N' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU N 176 " --> pdb=" O GLU N 172 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU N 177 " --> pdb=" O LEU N 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 172 through 177' Processing helix chain 'N' and resid 200 through 214 removed outlier: 3.513A pdb=" N TRP N 206 " --> pdb=" O ARG N 202 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL N 210 " --> pdb=" O TRP N 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY N 214 " --> pdb=" O VAL N 210 " (cutoff:3.500A) Processing helix chain 'N' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE N 232 " --> pdb=" O GLU N 228 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE N 234 " --> pdb=" O LYS N 230 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TRP N 235 " --> pdb=" O ARG N 231 " (cutoff:3.500A) Processing helix chain 'N' and resid 268 through 283 removed outlier: 3.834A pdb=" N LEU N 272 " --> pdb=" O SER N 268 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N GLU N 273 " --> pdb=" O LYS N 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL N 274 " --> pdb=" O LYS N 270 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ALA N 281 " --> pdb=" O GLN N 277 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N MET N 283 " --> pdb=" O LEU N 279 " (cutoff:3.500A) Processing helix chain 'N' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA N 300 " --> pdb=" O ASP N 296 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA N 303 " --> pdb=" O ALA N 299 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU N 304 " --> pdb=" O ALA N 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU N 307 " --> pdb=" O ALA N 303 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN N 309 " --> pdb=" O ALA N 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN N 310 " --> pdb=" O GLY N 306 " (cutoff:3.500A) Processing helix chain 'N' and resid 333 through 350 removed outlier: 4.118A pdb=" N ALA N 339 " --> pdb=" O GLU N 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG N 340 " --> pdb=" O ILE N 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER N 345 " --> pdb=" O GLN N 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG N 348 " --> pdb=" O ASP N 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR N 349 " --> pdb=" O SER N 345 " (cutoff:3.500A) Processing helix chain 'O' and resid 172 through 177 removed outlier: 3.854A pdb=" N LEU O 176 " --> pdb=" O GLU O 172 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU O 177 " --> pdb=" O LEU O 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 172 through 177' Processing helix chain 'O' and resid 200 through 214 removed outlier: 3.513A pdb=" N TRP O 206 " --> pdb=" O ARG O 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL O 210 " --> pdb=" O TRP O 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY O 214 " --> pdb=" O VAL O 210 " (cutoff:3.500A) Processing helix chain 'O' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE O 232 " --> pdb=" O GLU O 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE O 234 " --> pdb=" O LYS O 230 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N TRP O 235 " --> pdb=" O ARG O 231 " (cutoff:3.500A) Processing helix chain 'O' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU O 272 " --> pdb=" O SER O 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU O 273 " --> pdb=" O LYS O 269 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL O 274 " --> pdb=" O LYS O 270 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA O 281 " --> pdb=" O GLN O 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET O 283 " --> pdb=" O LEU O 279 " (cutoff:3.500A) Processing helix chain 'O' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA O 300 " --> pdb=" O ASP O 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA O 303 " --> pdb=" O ALA O 299 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU O 304 " --> pdb=" O ALA O 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU O 307 " --> pdb=" O ALA O 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN O 309 " --> pdb=" O ALA O 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN O 310 " --> pdb=" O GLY O 306 " (cutoff:3.500A) Processing helix chain 'O' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA O 339 " --> pdb=" O GLU O 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG O 340 " --> pdb=" O ILE O 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER O 345 " --> pdb=" O GLN O 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG O 348 " --> pdb=" O ASP O 344 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N THR O 349 " --> pdb=" O SER O 345 " (cutoff:3.500A) Processing helix chain 'P' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU P 176 " --> pdb=" O GLU P 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU P 177 " --> pdb=" O LEU P 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 172 through 177' Processing helix chain 'P' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP P 206 " --> pdb=" O ARG P 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL P 210 " --> pdb=" O TRP P 206 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY P 214 " --> pdb=" O VAL P 210 " (cutoff:3.500A) Processing helix chain 'P' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE P 232 " --> pdb=" O GLU P 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE P 234 " --> pdb=" O LYS P 230 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N TRP P 235 " --> pdb=" O ARG P 231 " (cutoff:3.500A) Processing helix chain 'P' and resid 268 through 283 removed outlier: 3.833A pdb=" N LEU P 272 " --> pdb=" O SER P 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU P 273 " --> pdb=" O LYS P 269 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL P 274 " --> pdb=" O LYS P 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA P 281 " --> pdb=" O GLN P 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET P 283 " --> pdb=" O LEU P 279 " (cutoff:3.500A) Processing helix chain 'P' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA P 300 " --> pdb=" O ASP P 296 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ALA P 303 " --> pdb=" O ALA P 299 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU P 304 " --> pdb=" O ALA P 300 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU P 307 " --> pdb=" O ALA P 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN P 309 " --> pdb=" O ALA P 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN P 310 " --> pdb=" O GLY P 306 " (cutoff:3.500A) Processing helix chain 'P' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA P 339 " --> pdb=" O GLU P 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG P 340 " --> pdb=" O ILE P 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER P 345 " --> pdb=" O GLN P 341 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG P 348 " --> pdb=" O ASP P 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR P 349 " --> pdb=" O SER P 345 " (cutoff:3.500A) Processing helix chain 'Q' and resid 172 through 177 removed outlier: 3.854A pdb=" N LEU Q 176 " --> pdb=" O GLU Q 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU Q 177 " --> pdb=" O LEU Q 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 172 through 177' Processing helix chain 'Q' and resid 200 through 214 removed outlier: 3.513A pdb=" N TRP Q 206 " --> pdb=" O ARG Q 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL Q 210 " --> pdb=" O TRP Q 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY Q 214 " --> pdb=" O VAL Q 210 " (cutoff:3.500A) Processing helix chain 'Q' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE Q 232 " --> pdb=" O GLU Q 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE Q 234 " --> pdb=" O LYS Q 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP Q 235 " --> pdb=" O ARG Q 231 " (cutoff:3.500A) Processing helix chain 'Q' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU Q 272 " --> pdb=" O SER Q 268 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLU Q 273 " --> pdb=" O LYS Q 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL Q 274 " --> pdb=" O LYS Q 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA Q 281 " --> pdb=" O GLN Q 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET Q 283 " --> pdb=" O LEU Q 279 " (cutoff:3.500A) Processing helix chain 'Q' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA Q 300 " --> pdb=" O ASP Q 296 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA Q 303 " --> pdb=" O ALA Q 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU Q 304 " --> pdb=" O ALA Q 300 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU Q 307 " --> pdb=" O ALA Q 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN Q 309 " --> pdb=" O ALA Q 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN Q 310 " --> pdb=" O GLY Q 306 " (cutoff:3.500A) Processing helix chain 'Q' and resid 333 through 350 removed outlier: 4.118A pdb=" N ALA Q 339 " --> pdb=" O GLU Q 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG Q 340 " --> pdb=" O ILE Q 336 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER Q 345 " --> pdb=" O GLN Q 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG Q 348 " --> pdb=" O ASP Q 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR Q 349 " --> pdb=" O SER Q 345 " (cutoff:3.500A) Processing helix chain 'R' and resid 172 through 177 removed outlier: 3.854A pdb=" N LEU R 176 " --> pdb=" O GLU R 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU R 177 " --> pdb=" O LEU R 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 172 through 177' Processing helix chain 'R' and resid 200 through 214 removed outlier: 3.515A pdb=" N TRP R 206 " --> pdb=" O ARG R 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL R 210 " --> pdb=" O TRP R 206 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY R 214 " --> pdb=" O VAL R 210 " (cutoff:3.500A) Processing helix chain 'R' and resid 226 through 237 removed outlier: 3.883A pdb=" N ILE R 232 " --> pdb=" O GLU R 228 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE R 234 " --> pdb=" O LYS R 230 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TRP R 235 " --> pdb=" O ARG R 231 " (cutoff:3.500A) Processing helix chain 'R' and resid 268 through 283 removed outlier: 3.834A pdb=" N LEU R 272 " --> pdb=" O SER R 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU R 273 " --> pdb=" O LYS R 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL R 274 " --> pdb=" O LYS R 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA R 281 " --> pdb=" O GLN R 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET R 283 " --> pdb=" O LEU R 279 " (cutoff:3.500A) Processing helix chain 'R' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA R 300 " --> pdb=" O ASP R 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA R 303 " --> pdb=" O ALA R 299 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU R 304 " --> pdb=" O ALA R 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU R 307 " --> pdb=" O ALA R 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN R 309 " --> pdb=" O ALA R 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN R 310 " --> pdb=" O GLY R 306 " (cutoff:3.500A) Processing helix chain 'R' and resid 333 through 350 removed outlier: 4.118A pdb=" N ALA R 339 " --> pdb=" O GLU R 335 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG R 340 " --> pdb=" O ILE R 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER R 345 " --> pdb=" O GLN R 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG R 348 " --> pdb=" O ASP R 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR R 349 " --> pdb=" O SER R 345 " (cutoff:3.500A) Processing helix chain 'S' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU S 176 " --> pdb=" O GLU S 172 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU S 177 " --> pdb=" O LEU S 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 172 through 177' Processing helix chain 'S' and resid 200 through 214 removed outlier: 3.513A pdb=" N TRP S 206 " --> pdb=" O ARG S 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL S 210 " --> pdb=" O TRP S 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY S 214 " --> pdb=" O VAL S 210 " (cutoff:3.500A) Processing helix chain 'S' and resid 226 through 237 removed outlier: 3.885A pdb=" N ILE S 232 " --> pdb=" O GLU S 228 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE S 234 " --> pdb=" O LYS S 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP S 235 " --> pdb=" O ARG S 231 " (cutoff:3.500A) Processing helix chain 'S' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU S 272 " --> pdb=" O SER S 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU S 273 " --> pdb=" O LYS S 269 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL S 274 " --> pdb=" O LYS S 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA S 281 " --> pdb=" O GLN S 277 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET S 283 " --> pdb=" O LEU S 279 " (cutoff:3.500A) Processing helix chain 'S' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA S 300 " --> pdb=" O ASP S 296 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA S 303 " --> pdb=" O ALA S 299 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU S 304 " --> pdb=" O ALA S 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU S 307 " --> pdb=" O ALA S 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN S 309 " --> pdb=" O ALA S 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN S 310 " --> pdb=" O GLY S 306 " (cutoff:3.500A) Processing helix chain 'S' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA S 339 " --> pdb=" O GLU S 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG S 340 " --> pdb=" O ILE S 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER S 345 " --> pdb=" O GLN S 341 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ARG S 348 " --> pdb=" O ASP S 344 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N THR S 349 " --> pdb=" O SER S 345 " (cutoff:3.500A) Processing helix chain 'T' and resid 172 through 177 removed outlier: 3.852A pdb=" N LEU T 176 " --> pdb=" O GLU T 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU T 177 " --> pdb=" O LEU T 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 172 through 177' Processing helix chain 'T' and resid 200 through 214 removed outlier: 3.515A pdb=" N TRP T 206 " --> pdb=" O ARG T 202 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL T 210 " --> pdb=" O TRP T 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY T 214 " --> pdb=" O VAL T 210 " (cutoff:3.500A) Processing helix chain 'T' and resid 226 through 237 removed outlier: 3.884A pdb=" N ILE T 232 " --> pdb=" O GLU T 228 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE T 234 " --> pdb=" O LYS T 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP T 235 " --> pdb=" O ARG T 231 " (cutoff:3.500A) Processing helix chain 'T' and resid 268 through 283 removed outlier: 3.833A pdb=" N LEU T 272 " --> pdb=" O SER T 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU T 273 " --> pdb=" O LYS T 269 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL T 274 " --> pdb=" O LYS T 270 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA T 281 " --> pdb=" O GLN T 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET T 283 " --> pdb=" O LEU T 279 " (cutoff:3.500A) Processing helix chain 'T' and resid 296 through 310 removed outlier: 3.790A pdb=" N ALA T 300 " --> pdb=" O ASP T 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA T 303 " --> pdb=" O ALA T 299 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU T 304 " --> pdb=" O ALA T 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU T 307 " --> pdb=" O ALA T 303 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN T 309 " --> pdb=" O ALA T 305 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN T 310 " --> pdb=" O GLY T 306 " (cutoff:3.500A) Processing helix chain 'T' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA T 339 " --> pdb=" O GLU T 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG T 340 " --> pdb=" O ILE T 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER T 345 " --> pdb=" O GLN T 341 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG T 348 " --> pdb=" O ASP T 344 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N THR T 349 " --> pdb=" O SER T 345 " (cutoff:3.500A) Processing helix chain 'U' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU U 176 " --> pdb=" O GLU U 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU U 177 " --> pdb=" O LEU U 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 172 through 177' Processing helix chain 'U' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP U 206 " --> pdb=" O ARG U 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL U 210 " --> pdb=" O TRP U 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY U 214 " --> pdb=" O VAL U 210 " (cutoff:3.500A) Processing helix chain 'U' and resid 226 through 237 removed outlier: 3.883A pdb=" N ILE U 232 " --> pdb=" O GLU U 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE U 234 " --> pdb=" O LYS U 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP U 235 " --> pdb=" O ARG U 231 " (cutoff:3.500A) Processing helix chain 'U' and resid 268 through 283 removed outlier: 3.833A pdb=" N LEU U 272 " --> pdb=" O SER U 268 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLU U 273 " --> pdb=" O LYS U 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL U 274 " --> pdb=" O LYS U 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA U 281 " --> pdb=" O GLN U 277 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET U 283 " --> pdb=" O LEU U 279 " (cutoff:3.500A) Processing helix chain 'U' and resid 296 through 310 removed outlier: 3.789A pdb=" N ALA U 300 " --> pdb=" O ASP U 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA U 303 " --> pdb=" O ALA U 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU U 304 " --> pdb=" O ALA U 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU U 307 " --> pdb=" O ALA U 303 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN U 309 " --> pdb=" O ALA U 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN U 310 " --> pdb=" O GLY U 306 " (cutoff:3.500A) Processing helix chain 'U' and resid 333 through 350 removed outlier: 4.116A pdb=" N ALA U 339 " --> pdb=" O GLU U 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG U 340 " --> pdb=" O ILE U 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER U 345 " --> pdb=" O GLN U 341 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG U 348 " --> pdb=" O ASP U 344 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N THR U 349 " --> pdb=" O SER U 345 " (cutoff:3.500A) Processing helix chain 'V' and resid 172 through 177 removed outlier: 3.853A pdb=" N LEU V 176 " --> pdb=" O GLU V 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU V 177 " --> pdb=" O LEU V 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 172 through 177' Processing helix chain 'V' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP V 206 " --> pdb=" O ARG V 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL V 210 " --> pdb=" O TRP V 206 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY V 214 " --> pdb=" O VAL V 210 " (cutoff:3.500A) Processing helix chain 'V' and resid 226 through 237 removed outlier: 3.885A pdb=" N ILE V 232 " --> pdb=" O GLU V 228 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE V 234 " --> pdb=" O LYS V 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP V 235 " --> pdb=" O ARG V 231 " (cutoff:3.500A) Processing helix chain 'V' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU V 272 " --> pdb=" O SER V 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU V 273 " --> pdb=" O LYS V 269 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL V 274 " --> pdb=" O LYS V 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA V 281 " --> pdb=" O GLN V 277 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET V 283 " --> pdb=" O LEU V 279 " (cutoff:3.500A) Processing helix chain 'V' and resid 296 through 310 removed outlier: 3.788A pdb=" N ALA V 300 " --> pdb=" O ASP V 296 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ALA V 303 " --> pdb=" O ALA V 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU V 304 " --> pdb=" O ALA V 300 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU V 307 " --> pdb=" O ALA V 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN V 309 " --> pdb=" O ALA V 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN V 310 " --> pdb=" O GLY V 306 " (cutoff:3.500A) Processing helix chain 'V' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA V 339 " --> pdb=" O GLU V 335 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG V 340 " --> pdb=" O ILE V 336 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER V 345 " --> pdb=" O GLN V 341 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG V 348 " --> pdb=" O ASP V 344 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N THR V 349 " --> pdb=" O SER V 345 " (cutoff:3.500A) Processing helix chain 'W' and resid 172 through 177 removed outlier: 3.854A pdb=" N LEU W 176 " --> pdb=" O GLU W 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU W 177 " --> pdb=" O LEU W 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 172 through 177' Processing helix chain 'W' and resid 200 through 214 removed outlier: 3.514A pdb=" N TRP W 206 " --> pdb=" O ARG W 202 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL W 210 " --> pdb=" O TRP W 206 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY W 214 " --> pdb=" O VAL W 210 " (cutoff:3.500A) Processing helix chain 'W' and resid 226 through 237 removed outlier: 3.883A pdb=" N ILE W 232 " --> pdb=" O GLU W 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE W 234 " --> pdb=" O LYS W 230 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TRP W 235 " --> pdb=" O ARG W 231 " (cutoff:3.500A) Processing helix chain 'W' and resid 268 through 283 removed outlier: 3.832A pdb=" N LEU W 272 " --> pdb=" O SER W 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU W 273 " --> pdb=" O LYS W 269 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL W 274 " --> pdb=" O LYS W 270 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA W 281 " --> pdb=" O GLN W 277 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET W 283 " --> pdb=" O LEU W 279 " (cutoff:3.500A) Processing helix chain 'W' and resid 296 through 310 removed outlier: 3.789A pdb=" N ALA W 300 " --> pdb=" O ASP W 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA W 303 " --> pdb=" O ALA W 299 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU W 304 " --> pdb=" O ALA W 300 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU W 307 " --> pdb=" O ALA W 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN W 309 " --> pdb=" O ALA W 305 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN W 310 " --> pdb=" O GLY W 306 " (cutoff:3.500A) Processing helix chain 'W' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA W 339 " --> pdb=" O GLU W 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG W 340 " --> pdb=" O ILE W 336 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER W 345 " --> pdb=" O GLN W 341 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG W 348 " --> pdb=" O ASP W 344 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THR W 349 " --> pdb=" O SER W 345 " (cutoff:3.500A) Processing helix chain 'X' and resid 172 through 177 removed outlier: 3.854A pdb=" N LEU X 176 " --> pdb=" O GLU X 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU X 177 " --> pdb=" O LEU X 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 172 through 177' Processing helix chain 'X' and resid 200 through 214 removed outlier: 3.513A pdb=" N TRP X 206 " --> pdb=" O ARG X 202 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL X 210 " --> pdb=" O TRP X 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY X 214 " --> pdb=" O VAL X 210 " (cutoff:3.500A) Processing helix chain 'X' and resid 226 through 237 removed outlier: 3.883A pdb=" N ILE X 232 " --> pdb=" O GLU X 228 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE X 234 " --> pdb=" O LYS X 230 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TRP X 235 " --> pdb=" O ARG X 231 " (cutoff:3.500A) Processing helix chain 'X' and resid 268 through 283 removed outlier: 3.833A pdb=" N LEU X 272 " --> pdb=" O SER X 268 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU X 273 " --> pdb=" O LYS X 269 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL X 274 " --> pdb=" O LYS X 270 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA X 281 " --> pdb=" O GLN X 277 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N MET X 283 " --> pdb=" O LEU X 279 " (cutoff:3.500A) Processing helix chain 'X' and resid 296 through 310 removed outlier: 3.791A pdb=" N ALA X 300 " --> pdb=" O ASP X 296 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA X 303 " --> pdb=" O ALA X 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU X 304 " --> pdb=" O ALA X 300 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU X 307 " --> pdb=" O ALA X 303 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN X 309 " --> pdb=" O ALA X 305 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN X 310 " --> pdb=" O GLY X 306 " (cutoff:3.500A) Processing helix chain 'X' and resid 333 through 350 removed outlier: 4.117A pdb=" N ALA X 339 " --> pdb=" O GLU X 335 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER X 345 " --> pdb=" O GLN X 341 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ARG X 348 " --> pdb=" O ASP X 344 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N THR X 349 " --> pdb=" O SER X 345 " (cutoff:3.500A) Processing helix chain 'Y' and resid 28 through 40 removed outlier: 3.911A pdb=" N GLU Y 34 " --> pdb=" O GLU Y 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL Y 35 " --> pdb=" O GLN Y 31 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE Y 36 " --> pdb=" O ALA Y 32 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ALA Y 37 " --> pdb=" O ASN Y 33 " (cutoff:3.500A) Processing helix chain 'Y' and resid 41 through 43 No H-bonds generated for 'chain 'Y' and resid 41 through 43' Processing helix chain 'Y' and resid 51 through 55 removed outlier: 3.757A pdb=" N LEU Y 54 " --> pdb=" O SER Y 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY Y 55 " --> pdb=" O GLY Y 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 51 through 55' Processing helix chain 'Y' and resid 64 through 74 removed outlier: 3.587A pdb=" N ILE Y 72 " --> pdb=" O ALA Y 68 " (cutoff:3.500A) Processing helix chain 'Y' and resid 84 through 88 Processing helix chain 'Y' and resid 97 through 118 removed outlier: 3.659A pdb=" N SER Y 107 " --> pdb=" O ALA Y 103 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA Y 108 " --> pdb=" O ARG Y 104 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN Y 111 " --> pdb=" O SER Y 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU Y 114 " --> pdb=" O GLU Y 110 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLN Y 118 " --> pdb=" O GLU Y 114 " (cutoff:3.500A) Processing helix chain 'Y' and resid 165 through 171 Processing helix chain 'Y' and resid 172 through 175 removed outlier: 3.957A pdb=" N PHE Y 175 " --> pdb=" O LYS Y 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 172 through 175' Processing helix chain 'Z' and resid 28 through 40 removed outlier: 3.909A pdb=" N GLU Z 34 " --> pdb=" O GLU Z 30 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N VAL Z 35 " --> pdb=" O GLN Z 31 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE Z 36 " --> pdb=" O ALA Z 32 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ALA Z 37 " --> pdb=" O ASN Z 33 " (cutoff:3.500A) Processing helix chain 'Z' and resid 41 through 43 No H-bonds generated for 'chain 'Z' and resid 41 through 43' Processing helix chain 'Z' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU Z 54 " --> pdb=" O SER Z 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY Z 55 " --> pdb=" O GLY Z 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 51 through 55' Processing helix chain 'Z' and resid 64 through 74 removed outlier: 3.587A pdb=" N ILE Z 72 " --> pdb=" O ALA Z 68 " (cutoff:3.500A) Processing helix chain 'Z' and resid 84 through 88 Processing helix chain 'Z' and resid 97 through 118 removed outlier: 3.660A pdb=" N SER Z 107 " --> pdb=" O ALA Z 103 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA Z 108 " --> pdb=" O ARG Z 104 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN Z 111 " --> pdb=" O SER Z 107 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN Z 118 " --> pdb=" O GLU Z 114 " (cutoff:3.500A) Processing helix chain 'Z' and resid 165 through 171 Processing helix chain 'Z' and resid 172 through 175 removed outlier: 3.957A pdb=" N PHE Z 175 " --> pdb=" O LYS Z 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 172 through 175' Processing helix chain 'a' and resid 28 through 40 removed outlier: 3.910A pdb=" N GLU a 34 " --> pdb=" O GLU a 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL a 35 " --> pdb=" O GLN a 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE a 36 " --> pdb=" O ALA a 32 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA a 37 " --> pdb=" O ASN a 33 " (cutoff:3.500A) Processing helix chain 'a' and resid 41 through 43 No H-bonds generated for 'chain 'a' and resid 41 through 43' Processing helix chain 'a' and resid 51 through 55 removed outlier: 3.757A pdb=" N LEU a 54 " --> pdb=" O SER a 51 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY a 55 " --> pdb=" O GLY a 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 51 through 55' Processing helix chain 'a' and resid 64 through 74 removed outlier: 3.588A pdb=" N ILE a 72 " --> pdb=" O ALA a 68 " (cutoff:3.500A) Processing helix chain 'a' and resid 84 through 88 Processing helix chain 'a' and resid 97 through 118 removed outlier: 3.662A pdb=" N SER a 107 " --> pdb=" O ALA a 103 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA a 108 " --> pdb=" O ARG a 104 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN a 111 " --> pdb=" O SER a 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU a 114 " --> pdb=" O GLU a 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN a 118 " --> pdb=" O GLU a 114 " (cutoff:3.500A) Processing helix chain 'a' and resid 165 through 171 Processing helix chain 'a' and resid 172 through 175 removed outlier: 3.957A pdb=" N PHE a 175 " --> pdb=" O LYS a 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 172 through 175' Processing helix chain 'b' and resid 28 through 40 removed outlier: 3.908A pdb=" N GLU b 34 " --> pdb=" O GLU b 30 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N VAL b 35 " --> pdb=" O GLN b 31 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE b 36 " --> pdb=" O ALA b 32 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA b 37 " --> pdb=" O ASN b 33 " (cutoff:3.500A) Processing helix chain 'b' and resid 41 through 43 No H-bonds generated for 'chain 'b' and resid 41 through 43' Processing helix chain 'b' and resid 51 through 55 removed outlier: 3.757A pdb=" N LEU b 54 " --> pdb=" O SER b 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY b 55 " --> pdb=" O GLY b 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 51 through 55' Processing helix chain 'b' and resid 64 through 74 removed outlier: 3.588A pdb=" N ILE b 72 " --> pdb=" O ALA b 68 " (cutoff:3.500A) Processing helix chain 'b' and resid 84 through 88 Processing helix chain 'b' and resid 97 through 118 removed outlier: 3.660A pdb=" N SER b 107 " --> pdb=" O ALA b 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA b 108 " --> pdb=" O ARG b 104 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN b 111 " --> pdb=" O SER b 107 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU b 114 " --> pdb=" O GLU b 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN b 118 " --> pdb=" O GLU b 114 " (cutoff:3.500A) Processing helix chain 'b' and resid 165 through 171 Processing helix chain 'b' and resid 172 through 175 removed outlier: 3.958A pdb=" N PHE b 175 " --> pdb=" O LYS b 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 172 through 175' Processing helix chain 'c' and resid 28 through 40 removed outlier: 3.911A pdb=" N GLU c 34 " --> pdb=" O GLU c 30 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N VAL c 35 " --> pdb=" O GLN c 31 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE c 36 " --> pdb=" O ALA c 32 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA c 37 " --> pdb=" O ASN c 33 " (cutoff:3.500A) Processing helix chain 'c' and resid 41 through 43 No H-bonds generated for 'chain 'c' and resid 41 through 43' Processing helix chain 'c' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU c 54 " --> pdb=" O SER c 51 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY c 55 " --> pdb=" O GLY c 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 51 through 55' Processing helix chain 'c' and resid 64 through 74 removed outlier: 3.589A pdb=" N ILE c 72 " --> pdb=" O ALA c 68 " (cutoff:3.500A) Processing helix chain 'c' and resid 84 through 88 Processing helix chain 'c' and resid 97 through 118 removed outlier: 3.661A pdb=" N SER c 107 " --> pdb=" O ALA c 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA c 108 " --> pdb=" O ARG c 104 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN c 111 " --> pdb=" O SER c 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU c 114 " --> pdb=" O GLU c 110 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLN c 118 " --> pdb=" O GLU c 114 " (cutoff:3.500A) Processing helix chain 'c' and resid 165 through 171 Processing helix chain 'c' and resid 172 through 175 removed outlier: 3.959A pdb=" N PHE c 175 " --> pdb=" O LYS c 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 172 through 175' Processing helix chain 'd' and resid 28 through 40 removed outlier: 3.910A pdb=" N GLU d 34 " --> pdb=" O GLU d 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL d 35 " --> pdb=" O GLN d 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE d 36 " --> pdb=" O ALA d 32 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA d 37 " --> pdb=" O ASN d 33 " (cutoff:3.500A) Processing helix chain 'd' and resid 41 through 43 No H-bonds generated for 'chain 'd' and resid 41 through 43' Processing helix chain 'd' and resid 51 through 55 removed outlier: 3.759A pdb=" N LEU d 54 " --> pdb=" O SER d 51 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY d 55 " --> pdb=" O GLY d 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 51 through 55' Processing helix chain 'd' and resid 64 through 74 removed outlier: 3.588A pdb=" N ILE d 72 " --> pdb=" O ALA d 68 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 88 Processing helix chain 'd' and resid 97 through 118 removed outlier: 3.660A pdb=" N SER d 107 " --> pdb=" O ALA d 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA d 108 " --> pdb=" O ARG d 104 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN d 111 " --> pdb=" O SER d 107 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU d 114 " --> pdb=" O GLU d 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN d 118 " --> pdb=" O GLU d 114 " (cutoff:3.500A) Processing helix chain 'd' and resid 165 through 171 Processing helix chain 'd' and resid 172 through 175 removed outlier: 3.957A pdb=" N PHE d 175 " --> pdb=" O LYS d 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 172 through 175' Processing helix chain 'e' and resid 28 through 40 removed outlier: 3.912A pdb=" N GLU e 34 " --> pdb=" O GLU e 30 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N VAL e 35 " --> pdb=" O GLN e 31 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE e 36 " --> pdb=" O ALA e 32 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA e 37 " --> pdb=" O ASN e 33 " (cutoff:3.500A) Processing helix chain 'e' and resid 41 through 43 No H-bonds generated for 'chain 'e' and resid 41 through 43' Processing helix chain 'e' and resid 51 through 55 removed outlier: 3.759A pdb=" N LEU e 54 " --> pdb=" O SER e 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY e 55 " --> pdb=" O GLY e 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 51 through 55' Processing helix chain 'e' and resid 64 through 74 removed outlier: 3.588A pdb=" N ILE e 72 " --> pdb=" O ALA e 68 " (cutoff:3.500A) Processing helix chain 'e' and resid 84 through 88 Processing helix chain 'e' and resid 97 through 118 removed outlier: 3.660A pdb=" N SER e 107 " --> pdb=" O ALA e 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA e 108 " --> pdb=" O ARG e 104 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN e 111 " --> pdb=" O SER e 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU e 114 " --> pdb=" O GLU e 110 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLN e 118 " --> pdb=" O GLU e 114 " (cutoff:3.500A) Processing helix chain 'e' and resid 165 through 171 Processing helix chain 'e' and resid 172 through 175 removed outlier: 3.959A pdb=" N PHE e 175 " --> pdb=" O LYS e 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 172 through 175' Processing helix chain 'f' and resid 28 through 40 removed outlier: 3.910A pdb=" N GLU f 34 " --> pdb=" O GLU f 30 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N VAL f 35 " --> pdb=" O GLN f 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE f 36 " --> pdb=" O ALA f 32 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ALA f 37 " --> pdb=" O ASN f 33 " (cutoff:3.500A) Processing helix chain 'f' and resid 41 through 43 No H-bonds generated for 'chain 'f' and resid 41 through 43' Processing helix chain 'f' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU f 54 " --> pdb=" O SER f 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY f 55 " --> pdb=" O GLY f 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 51 through 55' Processing helix chain 'f' and resid 64 through 74 removed outlier: 3.588A pdb=" N ILE f 72 " --> pdb=" O ALA f 68 " (cutoff:3.500A) Processing helix chain 'f' and resid 84 through 88 Processing helix chain 'f' and resid 97 through 118 removed outlier: 3.661A pdb=" N SER f 107 " --> pdb=" O ALA f 103 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA f 108 " --> pdb=" O ARG f 104 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN f 111 " --> pdb=" O SER f 107 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU f 114 " --> pdb=" O GLU f 110 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLN f 118 " --> pdb=" O GLU f 114 " (cutoff:3.500A) Processing helix chain 'f' and resid 165 through 171 Processing helix chain 'f' and resid 172 through 175 removed outlier: 3.959A pdb=" N PHE f 175 " --> pdb=" O LYS f 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 172 through 175' Processing helix chain 'g' and resid 28 through 40 removed outlier: 3.909A pdb=" N GLU g 34 " --> pdb=" O GLU g 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL g 35 " --> pdb=" O GLN g 31 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE g 36 " --> pdb=" O ALA g 32 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ALA g 37 " --> pdb=" O ASN g 33 " (cutoff:3.500A) Processing helix chain 'g' and resid 41 through 43 No H-bonds generated for 'chain 'g' and resid 41 through 43' Processing helix chain 'g' and resid 51 through 55 removed outlier: 3.757A pdb=" N LEU g 54 " --> pdb=" O SER g 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY g 55 " --> pdb=" O GLY g 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 51 through 55' Processing helix chain 'g' and resid 64 through 74 removed outlier: 3.587A pdb=" N ILE g 72 " --> pdb=" O ALA g 68 " (cutoff:3.500A) Processing helix chain 'g' and resid 84 through 88 Processing helix chain 'g' and resid 97 through 118 removed outlier: 3.661A pdb=" N SER g 107 " --> pdb=" O ALA g 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA g 108 " --> pdb=" O ARG g 104 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN g 111 " --> pdb=" O SER g 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU g 114 " --> pdb=" O GLU g 110 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLN g 118 " --> pdb=" O GLU g 114 " (cutoff:3.500A) Processing helix chain 'g' and resid 165 through 171 Processing helix chain 'g' and resid 172 through 175 removed outlier: 3.958A pdb=" N PHE g 175 " --> pdb=" O LYS g 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 172 through 175' Processing helix chain 'h' and resid 28 through 40 removed outlier: 3.911A pdb=" N GLU h 34 " --> pdb=" O GLU h 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL h 35 " --> pdb=" O GLN h 31 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE h 36 " --> pdb=" O ALA h 32 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA h 37 " --> pdb=" O ASN h 33 " (cutoff:3.500A) Processing helix chain 'h' and resid 41 through 43 No H-bonds generated for 'chain 'h' and resid 41 through 43' Processing helix chain 'h' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU h 54 " --> pdb=" O SER h 51 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY h 55 " --> pdb=" O GLY h 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 51 through 55' Processing helix chain 'h' and resid 64 through 74 removed outlier: 3.588A pdb=" N ILE h 72 " --> pdb=" O ALA h 68 " (cutoff:3.500A) Processing helix chain 'h' and resid 84 through 88 Processing helix chain 'h' and resid 97 through 118 removed outlier: 3.660A pdb=" N SER h 107 " --> pdb=" O ALA h 103 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA h 108 " --> pdb=" O ARG h 104 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN h 111 " --> pdb=" O SER h 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU h 114 " --> pdb=" O GLU h 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN h 118 " --> pdb=" O GLU h 114 " (cutoff:3.500A) Processing helix chain 'h' and resid 165 through 171 Processing helix chain 'h' and resid 172 through 175 removed outlier: 3.958A pdb=" N PHE h 175 " --> pdb=" O LYS h 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 172 through 175' Processing helix chain 'i' and resid 28 through 40 removed outlier: 3.910A pdb=" N GLU i 34 " --> pdb=" O GLU i 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL i 35 " --> pdb=" O GLN i 31 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE i 36 " --> pdb=" O ALA i 32 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA i 37 " --> pdb=" O ASN i 33 " (cutoff:3.500A) Processing helix chain 'i' and resid 41 through 43 No H-bonds generated for 'chain 'i' and resid 41 through 43' Processing helix chain 'i' and resid 51 through 55 removed outlier: 3.757A pdb=" N LEU i 54 " --> pdb=" O SER i 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY i 55 " --> pdb=" O GLY i 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 51 through 55' Processing helix chain 'i' and resid 64 through 74 removed outlier: 3.586A pdb=" N ILE i 72 " --> pdb=" O ALA i 68 " (cutoff:3.500A) Processing helix chain 'i' and resid 84 through 88 Processing helix chain 'i' and resid 97 through 118 removed outlier: 3.661A pdb=" N SER i 107 " --> pdb=" O ALA i 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA i 108 " --> pdb=" O ARG i 104 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN i 111 " --> pdb=" O SER i 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU i 114 " --> pdb=" O GLU i 110 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLN i 118 " --> pdb=" O GLU i 114 " (cutoff:3.500A) Processing helix chain 'i' and resid 165 through 171 Processing helix chain 'i' and resid 172 through 175 removed outlier: 3.957A pdb=" N PHE i 175 " --> pdb=" O LYS i 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 172 through 175' Processing helix chain 'j' and resid 28 through 40 removed outlier: 3.911A pdb=" N GLU j 34 " --> pdb=" O GLU j 30 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N VAL j 35 " --> pdb=" O GLN j 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE j 36 " --> pdb=" O ALA j 32 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA j 37 " --> pdb=" O ASN j 33 " (cutoff:3.500A) Processing helix chain 'j' and resid 41 through 43 No H-bonds generated for 'chain 'j' and resid 41 through 43' Processing helix chain 'j' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU j 54 " --> pdb=" O SER j 51 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY j 55 " --> pdb=" O GLY j 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 51 through 55' Processing helix chain 'j' and resid 64 through 74 removed outlier: 3.587A pdb=" N ILE j 72 " --> pdb=" O ALA j 68 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 88 Processing helix chain 'j' and resid 97 through 118 removed outlier: 3.660A pdb=" N SER j 107 " --> pdb=" O ALA j 103 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA j 108 " --> pdb=" O ARG j 104 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN j 111 " --> pdb=" O SER j 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU j 114 " --> pdb=" O GLU j 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN j 118 " --> pdb=" O GLU j 114 " (cutoff:3.500A) Processing helix chain 'j' and resid 165 through 171 Processing helix chain 'j' and resid 172 through 175 removed outlier: 3.957A pdb=" N PHE j 175 " --> pdb=" O LYS j 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 172 through 175' Processing helix chain 'k' and resid 28 through 40 removed outlier: 3.910A pdb=" N GLU k 34 " --> pdb=" O GLU k 30 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N VAL k 35 " --> pdb=" O GLN k 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE k 36 " --> pdb=" O ALA k 32 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA k 37 " --> pdb=" O ASN k 33 " (cutoff:3.500A) Processing helix chain 'k' and resid 41 through 43 No H-bonds generated for 'chain 'k' and resid 41 through 43' Processing helix chain 'k' and resid 51 through 55 removed outlier: 3.757A pdb=" N LEU k 54 " --> pdb=" O SER k 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY k 55 " --> pdb=" O GLY k 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 51 through 55' Processing helix chain 'k' and resid 64 through 74 removed outlier: 3.587A pdb=" N ILE k 72 " --> pdb=" O ALA k 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 84 through 88 Processing helix chain 'k' and resid 97 through 118 removed outlier: 3.659A pdb=" N SER k 107 " --> pdb=" O ALA k 103 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA k 108 " --> pdb=" O ARG k 104 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN k 111 " --> pdb=" O SER k 107 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN k 118 " --> pdb=" O GLU k 114 " (cutoff:3.500A) Processing helix chain 'k' and resid 165 through 171 Processing helix chain 'k' and resid 172 through 175 removed outlier: 3.958A pdb=" N PHE k 175 " --> pdb=" O LYS k 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 172 through 175' Processing helix chain 'l' and resid 28 through 40 removed outlier: 3.911A pdb=" N GLU l 34 " --> pdb=" O GLU l 30 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N VAL l 35 " --> pdb=" O GLN l 31 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE l 36 " --> pdb=" O ALA l 32 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ALA l 37 " --> pdb=" O ASN l 33 " (cutoff:3.500A) Processing helix chain 'l' and resid 41 through 43 No H-bonds generated for 'chain 'l' and resid 41 through 43' Processing helix chain 'l' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU l 54 " --> pdb=" O SER l 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY l 55 " --> pdb=" O GLY l 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 51 through 55' Processing helix chain 'l' and resid 64 through 74 removed outlier: 3.588A pdb=" N ILE l 72 " --> pdb=" O ALA l 68 " (cutoff:3.500A) Processing helix chain 'l' and resid 84 through 88 Processing helix chain 'l' and resid 97 through 118 removed outlier: 3.661A pdb=" N SER l 107 " --> pdb=" O ALA l 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA l 108 " --> pdb=" O ARG l 104 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN l 111 " --> pdb=" O SER l 107 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU l 114 " --> pdb=" O GLU l 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN l 118 " --> pdb=" O GLU l 114 " (cutoff:3.500A) Processing helix chain 'l' and resid 165 through 171 Processing helix chain 'l' and resid 172 through 175 removed outlier: 3.958A pdb=" N PHE l 175 " --> pdb=" O LYS l 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 172 through 175' Processing helix chain 'm' and resid 28 through 40 removed outlier: 3.911A pdb=" N GLU m 34 " --> pdb=" O GLU m 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL m 35 " --> pdb=" O GLN m 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE m 36 " --> pdb=" O ALA m 32 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ALA m 37 " --> pdb=" O ASN m 33 " (cutoff:3.500A) Processing helix chain 'm' and resid 41 through 43 No H-bonds generated for 'chain 'm' and resid 41 through 43' Processing helix chain 'm' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU m 54 " --> pdb=" O SER m 51 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY m 55 " --> pdb=" O GLY m 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 51 through 55' Processing helix chain 'm' and resid 64 through 74 removed outlier: 3.587A pdb=" N ILE m 72 " --> pdb=" O ALA m 68 " (cutoff:3.500A) Processing helix chain 'm' and resid 84 through 88 Processing helix chain 'm' and resid 97 through 118 removed outlier: 3.660A pdb=" N SER m 107 " --> pdb=" O ALA m 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA m 108 " --> pdb=" O ARG m 104 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN m 111 " --> pdb=" O SER m 107 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU m 114 " --> pdb=" O GLU m 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN m 118 " --> pdb=" O GLU m 114 " (cutoff:3.500A) Processing helix chain 'm' and resid 165 through 171 Processing helix chain 'm' and resid 172 through 175 removed outlier: 3.957A pdb=" N PHE m 175 " --> pdb=" O LYS m 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 172 through 175' Processing helix chain 'n' and resid 28 through 40 removed outlier: 3.911A pdb=" N GLU n 34 " --> pdb=" O GLU n 30 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N VAL n 35 " --> pdb=" O GLN n 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE n 36 " --> pdb=" O ALA n 32 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ALA n 37 " --> pdb=" O ASN n 33 " (cutoff:3.500A) Processing helix chain 'n' and resid 41 through 43 No H-bonds generated for 'chain 'n' and resid 41 through 43' Processing helix chain 'n' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU n 54 " --> pdb=" O SER n 51 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY n 55 " --> pdb=" O GLY n 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 51 through 55' Processing helix chain 'n' and resid 64 through 74 removed outlier: 3.588A pdb=" N ILE n 72 " --> pdb=" O ALA n 68 " (cutoff:3.500A) Processing helix chain 'n' and resid 84 through 88 Processing helix chain 'n' and resid 97 through 118 removed outlier: 3.660A pdb=" N SER n 107 " --> pdb=" O ALA n 103 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA n 108 " --> pdb=" O ARG n 104 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN n 111 " --> pdb=" O SER n 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU n 114 " --> pdb=" O GLU n 110 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLN n 118 " --> pdb=" O GLU n 114 " (cutoff:3.500A) Processing helix chain 'n' and resid 165 through 171 Processing helix chain 'n' and resid 172 through 175 removed outlier: 3.958A pdb=" N PHE n 175 " --> pdb=" O LYS n 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 172 through 175' Processing helix chain 'o' and resid 28 through 40 removed outlier: 3.909A pdb=" N GLU o 34 " --> pdb=" O GLU o 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL o 35 " --> pdb=" O GLN o 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE o 36 " --> pdb=" O ALA o 32 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ALA o 37 " --> pdb=" O ASN o 33 " (cutoff:3.500A) Processing helix chain 'o' and resid 41 through 43 No H-bonds generated for 'chain 'o' and resid 41 through 43' Processing helix chain 'o' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU o 54 " --> pdb=" O SER o 51 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY o 55 " --> pdb=" O GLY o 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 51 through 55' Processing helix chain 'o' and resid 64 through 74 removed outlier: 3.587A pdb=" N ILE o 72 " --> pdb=" O ALA o 68 " (cutoff:3.500A) Processing helix chain 'o' and resid 84 through 88 Processing helix chain 'o' and resid 97 through 118 removed outlier: 3.661A pdb=" N SER o 107 " --> pdb=" O ALA o 103 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA o 108 " --> pdb=" O ARG o 104 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN o 111 " --> pdb=" O SER o 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU o 114 " --> pdb=" O GLU o 110 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLN o 118 " --> pdb=" O GLU o 114 " (cutoff:3.500A) Processing helix chain 'o' and resid 165 through 171 Processing helix chain 'o' and resid 172 through 175 removed outlier: 3.956A pdb=" N PHE o 175 " --> pdb=" O LYS o 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 172 through 175' Processing helix chain 'p' and resid 28 through 40 removed outlier: 3.909A pdb=" N GLU p 34 " --> pdb=" O GLU p 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL p 35 " --> pdb=" O GLN p 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE p 36 " --> pdb=" O ALA p 32 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ALA p 37 " --> pdb=" O ASN p 33 " (cutoff:3.500A) Processing helix chain 'p' and resid 41 through 43 No H-bonds generated for 'chain 'p' and resid 41 through 43' Processing helix chain 'p' and resid 51 through 55 removed outlier: 3.757A pdb=" N LEU p 54 " --> pdb=" O SER p 51 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY p 55 " --> pdb=" O GLY p 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 51 through 55' Processing helix chain 'p' and resid 64 through 74 removed outlier: 3.587A pdb=" N ILE p 72 " --> pdb=" O ALA p 68 " (cutoff:3.500A) Processing helix chain 'p' and resid 84 through 88 Processing helix chain 'p' and resid 97 through 118 removed outlier: 3.660A pdb=" N SER p 107 " --> pdb=" O ALA p 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA p 108 " --> pdb=" O ARG p 104 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN p 111 " --> pdb=" O SER p 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU p 114 " --> pdb=" O GLU p 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN p 118 " --> pdb=" O GLU p 114 " (cutoff:3.500A) Processing helix chain 'p' and resid 165 through 171 Processing helix chain 'p' and resid 172 through 175 removed outlier: 3.956A pdb=" N PHE p 175 " --> pdb=" O LYS p 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 172 through 175' Processing helix chain 'q' and resid 28 through 40 removed outlier: 3.911A pdb=" N GLU q 34 " --> pdb=" O GLU q 30 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N VAL q 35 " --> pdb=" O GLN q 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE q 36 " --> pdb=" O ALA q 32 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA q 37 " --> pdb=" O ASN q 33 " (cutoff:3.500A) Processing helix chain 'q' and resid 41 through 43 No H-bonds generated for 'chain 'q' and resid 41 through 43' Processing helix chain 'q' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU q 54 " --> pdb=" O SER q 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY q 55 " --> pdb=" O GLY q 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 51 through 55' Processing helix chain 'q' and resid 64 through 74 removed outlier: 3.589A pdb=" N ILE q 72 " --> pdb=" O ALA q 68 " (cutoff:3.500A) Processing helix chain 'q' and resid 84 through 88 Processing helix chain 'q' and resid 97 through 118 removed outlier: 3.661A pdb=" N SER q 107 " --> pdb=" O ALA q 103 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA q 108 " --> pdb=" O ARG q 104 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN q 111 " --> pdb=" O SER q 107 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU q 114 " --> pdb=" O GLU q 110 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLN q 118 " --> pdb=" O GLU q 114 " (cutoff:3.500A) Processing helix chain 'q' and resid 165 through 171 Processing helix chain 'q' and resid 172 through 175 removed outlier: 3.957A pdb=" N PHE q 175 " --> pdb=" O LYS q 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 172 through 175' Processing helix chain 'r' and resid 28 through 40 removed outlier: 3.911A pdb=" N GLU r 34 " --> pdb=" O GLU r 30 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL r 35 " --> pdb=" O GLN r 31 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE r 36 " --> pdb=" O ALA r 32 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA r 37 " --> pdb=" O ASN r 33 " (cutoff:3.500A) Processing helix chain 'r' and resid 41 through 43 No H-bonds generated for 'chain 'r' and resid 41 through 43' Processing helix chain 'r' and resid 51 through 55 removed outlier: 3.759A pdb=" N LEU r 54 " --> pdb=" O SER r 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY r 55 " --> pdb=" O GLY r 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 51 through 55' Processing helix chain 'r' and resid 64 through 74 removed outlier: 3.588A pdb=" N ILE r 72 " --> pdb=" O ALA r 68 " (cutoff:3.500A) Processing helix chain 'r' and resid 84 through 88 Processing helix chain 'r' and resid 97 through 118 removed outlier: 3.661A pdb=" N SER r 107 " --> pdb=" O ALA r 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA r 108 " --> pdb=" O ARG r 104 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN r 111 " --> pdb=" O SER r 107 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU r 114 " --> pdb=" O GLU r 110 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLN r 118 " --> pdb=" O GLU r 114 " (cutoff:3.500A) Processing helix chain 'r' and resid 165 through 171 Processing helix chain 'r' and resid 172 through 175 removed outlier: 3.958A pdb=" N PHE r 175 " --> pdb=" O LYS r 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 172 through 175' Processing helix chain 's' and resid 28 through 40 removed outlier: 3.909A pdb=" N GLU s 34 " --> pdb=" O GLU s 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL s 35 " --> pdb=" O GLN s 31 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE s 36 " --> pdb=" O ALA s 32 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA s 37 " --> pdb=" O ASN s 33 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 43 No H-bonds generated for 'chain 's' and resid 41 through 43' Processing helix chain 's' and resid 51 through 55 removed outlier: 3.757A pdb=" N LEU s 54 " --> pdb=" O SER s 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY s 55 " --> pdb=" O GLY s 52 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 51 through 55' Processing helix chain 's' and resid 64 through 74 removed outlier: 3.589A pdb=" N ILE s 72 " --> pdb=" O ALA s 68 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 88 Processing helix chain 's' and resid 97 through 118 removed outlier: 3.659A pdb=" N SER s 107 " --> pdb=" O ALA s 103 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA s 108 " --> pdb=" O ARG s 104 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN s 111 " --> pdb=" O SER s 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU s 114 " --> pdb=" O GLU s 110 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLN s 118 " --> pdb=" O GLU s 114 " (cutoff:3.500A) Processing helix chain 's' and resid 165 through 171 Processing helix chain 's' and resid 172 through 175 removed outlier: 3.958A pdb=" N PHE s 175 " --> pdb=" O LYS s 172 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 172 through 175' Processing helix chain 't' and resid 28 through 40 removed outlier: 3.910A pdb=" N GLU t 34 " --> pdb=" O GLU t 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL t 35 " --> pdb=" O GLN t 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE t 36 " --> pdb=" O ALA t 32 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA t 37 " --> pdb=" O ASN t 33 " (cutoff:3.500A) Processing helix chain 't' and resid 41 through 43 No H-bonds generated for 'chain 't' and resid 41 through 43' Processing helix chain 't' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU t 54 " --> pdb=" O SER t 51 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY t 55 " --> pdb=" O GLY t 52 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 51 through 55' Processing helix chain 't' and resid 64 through 74 removed outlier: 3.588A pdb=" N ILE t 72 " --> pdb=" O ALA t 68 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 88 Processing helix chain 't' and resid 97 through 118 removed outlier: 3.661A pdb=" N SER t 107 " --> pdb=" O ALA t 103 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA t 108 " --> pdb=" O ARG t 104 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN t 111 " --> pdb=" O SER t 107 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU t 114 " --> pdb=" O GLU t 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN t 118 " --> pdb=" O GLU t 114 " (cutoff:3.500A) Processing helix chain 't' and resid 165 through 171 Processing helix chain 't' and resid 172 through 175 removed outlier: 3.959A pdb=" N PHE t 175 " --> pdb=" O LYS t 172 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 172 through 175' Processing helix chain 'u' and resid 28 through 40 removed outlier: 3.911A pdb=" N GLU u 34 " --> pdb=" O GLU u 30 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL u 35 " --> pdb=" O GLN u 31 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE u 36 " --> pdb=" O ALA u 32 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ALA u 37 " --> pdb=" O ASN u 33 " (cutoff:3.500A) Processing helix chain 'u' and resid 41 through 43 No H-bonds generated for 'chain 'u' and resid 41 through 43' Processing helix chain 'u' and resid 51 through 55 removed outlier: 3.757A pdb=" N LEU u 54 " --> pdb=" O SER u 51 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY u 55 " --> pdb=" O GLY u 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 51 through 55' Processing helix chain 'u' and resid 64 through 74 removed outlier: 3.587A pdb=" N ILE u 72 " --> pdb=" O ALA u 68 " (cutoff:3.500A) Processing helix chain 'u' and resid 84 through 88 Processing helix chain 'u' and resid 97 through 118 removed outlier: 3.661A pdb=" N SER u 107 " --> pdb=" O ALA u 103 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA u 108 " --> pdb=" O ARG u 104 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN u 111 " --> pdb=" O SER u 107 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU u 114 " --> pdb=" O GLU u 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN u 118 " --> pdb=" O GLU u 114 " (cutoff:3.500A) Processing helix chain 'u' and resid 165 through 171 Processing helix chain 'u' and resid 172 through 175 removed outlier: 3.957A pdb=" N PHE u 175 " --> pdb=" O LYS u 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 172 through 175' Processing helix chain 'v' and resid 28 through 40 removed outlier: 3.910A pdb=" N GLU v 34 " --> pdb=" O GLU v 30 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL v 35 " --> pdb=" O GLN v 31 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE v 36 " --> pdb=" O ALA v 32 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ALA v 37 " --> pdb=" O ASN v 33 " (cutoff:3.500A) Processing helix chain 'v' and resid 41 through 43 No H-bonds generated for 'chain 'v' and resid 41 through 43' Processing helix chain 'v' and resid 51 through 55 removed outlier: 3.758A pdb=" N LEU v 54 " --> pdb=" O SER v 51 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY v 55 " --> pdb=" O GLY v 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 51 through 55' Processing helix chain 'v' and resid 64 through 74 removed outlier: 3.589A pdb=" N ILE v 72 " --> pdb=" O ALA v 68 " (cutoff:3.500A) Processing helix chain 'v' and resid 84 through 88 Processing helix chain 'v' and resid 97 through 118 removed outlier: 3.660A pdb=" N SER v 107 " --> pdb=" O ALA v 103 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA v 108 " --> pdb=" O ARG v 104 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN v 111 " --> pdb=" O SER v 107 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU v 114 " --> pdb=" O GLU v 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN v 118 " --> pdb=" O GLU v 114 " (cutoff:3.500A) Processing helix chain 'v' and resid 165 through 171 Processing helix chain 'v' and resid 172 through 175 removed outlier: 3.956A pdb=" N PHE v 175 " --> pdb=" O LYS v 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 172 through 175' Processing sheet with id=AA1, first strand: chain 'A' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU A 194 " --> pdb=" O ARG A 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE A 223 " --> pdb=" O LEU A 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL A 196 " --> pdb=" O ILE A 223 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 245 through 249 removed outlier: 6.556A pdb=" N TYR A 245 " --> pdb=" O SER A 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER A 261 " --> pdb=" O TYR A 245 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ARG A 247 " --> pdb=" O TRP A 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE A 258 " --> pdb=" O THR A 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET A 294 " --> pdb=" O PHE A 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU A 260 " --> pdb=" O MET A 294 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR A 324 " --> pdb=" O ARG A 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY A 322 " --> pdb=" O HIS A 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN A 356 " --> pdb=" O VAL A 323 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE A 325 " --> pdb=" O GLN A 356 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 185 through 188 removed outlier: 6.949A pdb=" N LEU B 194 " --> pdb=" O ARG B 221 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N ILE B 223 " --> pdb=" O LEU B 194 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N VAL B 196 " --> pdb=" O ILE B 223 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR B 245 " --> pdb=" O SER B 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER B 261 " --> pdb=" O TYR B 245 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ARG B 247 " --> pdb=" O TRP B 259 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N PHE B 258 " --> pdb=" O THR B 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET B 294 " --> pdb=" O PHE B 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU B 260 " --> pdb=" O MET B 294 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR B 324 " --> pdb=" O ARG B 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY B 322 " --> pdb=" O HIS B 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN B 356 " --> pdb=" O VAL B 323 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE B 325 " --> pdb=" O GLN B 356 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU C 194 " --> pdb=" O ARG C 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE C 223 " --> pdb=" O LEU C 194 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N VAL C 196 " --> pdb=" O ILE C 223 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 245 through 249 removed outlier: 6.556A pdb=" N TYR C 245 " --> pdb=" O SER C 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER C 261 " --> pdb=" O TYR C 245 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG C 247 " --> pdb=" O TRP C 259 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N PHE C 258 " --> pdb=" O THR C 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET C 294 " --> pdb=" O PHE C 258 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU C 260 " --> pdb=" O MET C 294 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR C 324 " --> pdb=" O ARG C 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY C 322 " --> pdb=" O HIS C 319 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLN C 356 " --> pdb=" O VAL C 323 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE C 325 " --> pdb=" O GLN C 356 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU D 194 " --> pdb=" O ARG D 221 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N ILE D 223 " --> pdb=" O LEU D 194 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N VAL D 196 " --> pdb=" O ILE D 223 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 245 through 249 removed outlier: 6.556A pdb=" N TYR D 245 " --> pdb=" O SER D 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER D 261 " --> pdb=" O TYR D 245 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ARG D 247 " --> pdb=" O TRP D 259 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N PHE D 258 " --> pdb=" O THR D 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET D 294 " --> pdb=" O PHE D 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU D 260 " --> pdb=" O MET D 294 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 316 through 319 removed outlier: 3.633A pdb=" N THR D 324 " --> pdb=" O ARG D 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY D 322 " --> pdb=" O HIS D 319 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN D 356 " --> pdb=" O VAL D 323 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE D 325 " --> pdb=" O GLN D 356 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 185 through 188 removed outlier: 6.949A pdb=" N LEU E 194 " --> pdb=" O ARG E 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE E 223 " --> pdb=" O LEU E 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL E 196 " --> pdb=" O ILE E 223 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR E 245 " --> pdb=" O SER E 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER E 261 " --> pdb=" O TYR E 245 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG E 247 " --> pdb=" O TRP E 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE E 258 " --> pdb=" O THR E 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET E 294 " --> pdb=" O PHE E 258 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU E 260 " --> pdb=" O MET E 294 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR E 324 " --> pdb=" O ARG E 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY E 322 " --> pdb=" O HIS E 319 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN E 356 " --> pdb=" O VAL E 323 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N PHE E 325 " --> pdb=" O GLN E 356 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'F' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU F 194 " --> pdb=" O ARG F 221 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N ILE F 223 " --> pdb=" O LEU F 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL F 196 " --> pdb=" O ILE F 223 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR F 245 " --> pdb=" O SER F 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER F 261 " --> pdb=" O TYR F 245 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG F 247 " --> pdb=" O TRP F 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE F 258 " --> pdb=" O THR F 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET F 294 " --> pdb=" O PHE F 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU F 260 " --> pdb=" O MET F 294 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR F 324 " --> pdb=" O ARG F 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY F 322 " --> pdb=" O HIS F 319 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN F 356 " --> pdb=" O VAL F 323 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHE F 325 " --> pdb=" O GLN F 356 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'G' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU G 194 " --> pdb=" O ARG G 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE G 223 " --> pdb=" O LEU G 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL G 196 " --> pdb=" O ILE G 223 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR G 245 " --> pdb=" O SER G 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER G 261 " --> pdb=" O TYR G 245 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ARG G 247 " --> pdb=" O TRP G 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE G 258 " --> pdb=" O THR G 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET G 294 " --> pdb=" O PHE G 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU G 260 " --> pdb=" O MET G 294 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR G 324 " --> pdb=" O ARG G 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY G 322 " --> pdb=" O HIS G 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN G 356 " --> pdb=" O VAL G 323 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE G 325 " --> pdb=" O GLN G 356 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU H 194 " --> pdb=" O ARG H 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE H 223 " --> pdb=" O LEU H 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL H 196 " --> pdb=" O ILE H 223 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR H 245 " --> pdb=" O SER H 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER H 261 " --> pdb=" O TYR H 245 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ARG H 247 " --> pdb=" O TRP H 259 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N PHE H 258 " --> pdb=" O THR H 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET H 294 " --> pdb=" O PHE H 258 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU H 260 " --> pdb=" O MET H 294 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR H 324 " --> pdb=" O ARG H 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY H 322 " --> pdb=" O HIS H 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN H 356 " --> pdb=" O VAL H 323 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE H 325 " --> pdb=" O GLN H 356 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 185 through 188 removed outlier: 6.947A pdb=" N LEU I 194 " --> pdb=" O ARG I 221 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N ILE I 223 " --> pdb=" O LEU I 194 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N VAL I 196 " --> pdb=" O ILE I 223 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR I 245 " --> pdb=" O SER I 261 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N SER I 261 " --> pdb=" O TYR I 245 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ARG I 247 " --> pdb=" O TRP I 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE I 258 " --> pdb=" O THR I 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET I 294 " --> pdb=" O PHE I 258 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU I 260 " --> pdb=" O MET I 294 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR I 324 " --> pdb=" O ARG I 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY I 322 " --> pdb=" O HIS I 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN I 356 " --> pdb=" O VAL I 323 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHE I 325 " --> pdb=" O GLN I 356 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'J' and resid 185 through 188 removed outlier: 6.949A pdb=" N LEU J 194 " --> pdb=" O ARG J 221 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N ILE J 223 " --> pdb=" O LEU J 194 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N VAL J 196 " --> pdb=" O ILE J 223 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'J' and resid 245 through 249 removed outlier: 6.553A pdb=" N TYR J 245 " --> pdb=" O SER J 261 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N SER J 261 " --> pdb=" O TYR J 245 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG J 247 " --> pdb=" O TRP J 259 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N PHE J 258 " --> pdb=" O THR J 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET J 294 " --> pdb=" O PHE J 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU J 260 " --> pdb=" O MET J 294 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'J' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR J 324 " --> pdb=" O ARG J 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY J 322 " --> pdb=" O HIS J 319 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN J 356 " --> pdb=" O VAL J 323 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE J 325 " --> pdb=" O GLN J 356 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'K' and resid 185 through 188 removed outlier: 6.949A pdb=" N LEU K 194 " --> pdb=" O ARG K 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE K 223 " --> pdb=" O LEU K 194 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N VAL K 196 " --> pdb=" O ILE K 223 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'K' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR K 245 " --> pdb=" O SER K 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER K 261 " --> pdb=" O TYR K 245 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ARG K 247 " --> pdb=" O TRP K 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE K 258 " --> pdb=" O THR K 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET K 294 " --> pdb=" O PHE K 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU K 260 " --> pdb=" O MET K 294 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'K' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR K 324 " --> pdb=" O ARG K 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY K 322 " --> pdb=" O HIS K 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN K 356 " --> pdb=" O VAL K 323 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHE K 325 " --> pdb=" O GLN K 356 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'L' and resid 185 through 188 removed outlier: 6.949A pdb=" N LEU L 194 " --> pdb=" O ARG L 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE L 223 " --> pdb=" O LEU L 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL L 196 " --> pdb=" O ILE L 223 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'L' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR L 245 " --> pdb=" O SER L 261 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N SER L 261 " --> pdb=" O TYR L 245 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N ARG L 247 " --> pdb=" O TRP L 259 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N PHE L 258 " --> pdb=" O THR L 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET L 294 " --> pdb=" O PHE L 258 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU L 260 " --> pdb=" O MET L 294 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'L' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR L 324 " --> pdb=" O ARG L 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY L 322 " --> pdb=" O HIS L 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN L 356 " --> pdb=" O VAL L 323 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE L 325 " --> pdb=" O GLN L 356 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'M' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU M 194 " --> pdb=" O ARG M 221 " (cutoff:3.500A) removed outlier: 8.056A pdb=" N ILE M 223 " --> pdb=" O LEU M 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL M 196 " --> pdb=" O ILE M 223 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'M' and resid 245 through 249 removed outlier: 6.554A pdb=" N TYR M 245 " --> pdb=" O SER M 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER M 261 " --> pdb=" O TYR M 245 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N ARG M 247 " --> pdb=" O TRP M 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE M 258 " --> pdb=" O THR M 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET M 294 " --> pdb=" O PHE M 258 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU M 260 " --> pdb=" O MET M 294 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'M' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR M 324 " --> pdb=" O ARG M 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY M 322 " --> pdb=" O HIS M 319 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN M 356 " --> pdb=" O VAL M 323 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE M 325 " --> pdb=" O GLN M 356 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'N' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU N 194 " --> pdb=" O ARG N 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE N 223 " --> pdb=" O LEU N 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL N 196 " --> pdb=" O ILE N 223 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'N' and resid 245 through 249 removed outlier: 6.556A pdb=" N TYR N 245 " --> pdb=" O SER N 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER N 261 " --> pdb=" O TYR N 245 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ARG N 247 " --> pdb=" O TRP N 259 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N PHE N 258 " --> pdb=" O THR N 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET N 294 " --> pdb=" O PHE N 258 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU N 260 " --> pdb=" O MET N 294 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'N' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR N 324 " --> pdb=" O ARG N 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY N 322 " --> pdb=" O HIS N 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN N 356 " --> pdb=" O VAL N 323 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE N 325 " --> pdb=" O GLN N 356 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'O' and resid 185 through 188 removed outlier: 6.949A pdb=" N LEU O 194 " --> pdb=" O ARG O 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE O 223 " --> pdb=" O LEU O 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL O 196 " --> pdb=" O ILE O 223 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'O' and resid 245 through 249 removed outlier: 6.556A pdb=" N TYR O 245 " --> pdb=" O SER O 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER O 261 " --> pdb=" O TYR O 245 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N ARG O 247 " --> pdb=" O TRP O 259 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N PHE O 258 " --> pdb=" O THR O 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET O 294 " --> pdb=" O PHE O 258 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU O 260 " --> pdb=" O MET O 294 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'O' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR O 324 " --> pdb=" O ARG O 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY O 322 " --> pdb=" O HIS O 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN O 356 " --> pdb=" O VAL O 323 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE O 325 " --> pdb=" O GLN O 356 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'P' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU P 194 " --> pdb=" O ARG P 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE P 223 " --> pdb=" O LEU P 194 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N VAL P 196 " --> pdb=" O ILE P 223 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'P' and resid 245 through 249 removed outlier: 6.554A pdb=" N TYR P 245 " --> pdb=" O SER P 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER P 261 " --> pdb=" O TYR P 245 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG P 247 " --> pdb=" O TRP P 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE P 258 " --> pdb=" O THR P 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET P 294 " --> pdb=" O PHE P 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU P 260 " --> pdb=" O MET P 294 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'P' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR P 324 " --> pdb=" O ARG P 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY P 322 " --> pdb=" O HIS P 319 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN P 356 " --> pdb=" O VAL P 323 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE P 325 " --> pdb=" O GLN P 356 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'Q' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU Q 194 " --> pdb=" O ARG Q 221 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N ILE Q 223 " --> pdb=" O LEU Q 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL Q 196 " --> pdb=" O ILE Q 223 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Q' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR Q 245 " --> pdb=" O SER Q 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER Q 261 " --> pdb=" O TYR Q 245 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ARG Q 247 " --> pdb=" O TRP Q 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE Q 258 " --> pdb=" O THR Q 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET Q 294 " --> pdb=" O PHE Q 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU Q 260 " --> pdb=" O MET Q 294 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'Q' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR Q 324 " --> pdb=" O ARG Q 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY Q 322 " --> pdb=" O HIS Q 319 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN Q 356 " --> pdb=" O VAL Q 323 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE Q 325 " --> pdb=" O GLN Q 356 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'R' and resid 185 through 188 removed outlier: 6.949A pdb=" N LEU R 194 " --> pdb=" O ARG R 221 " (cutoff:3.500A) removed outlier: 8.056A pdb=" N ILE R 223 " --> pdb=" O LEU R 194 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N VAL R 196 " --> pdb=" O ILE R 223 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'R' and resid 245 through 249 removed outlier: 6.554A pdb=" N TYR R 245 " --> pdb=" O SER R 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER R 261 " --> pdb=" O TYR R 245 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG R 247 " --> pdb=" O TRP R 259 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N PHE R 258 " --> pdb=" O THR R 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET R 294 " --> pdb=" O PHE R 258 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU R 260 " --> pdb=" O MET R 294 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'R' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR R 324 " --> pdb=" O ARG R 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY R 322 " --> pdb=" O HIS R 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN R 356 " --> pdb=" O VAL R 323 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE R 325 " --> pdb=" O GLN R 356 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'S' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU S 194 " --> pdb=" O ARG S 221 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N ILE S 223 " --> pdb=" O LEU S 194 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N VAL S 196 " --> pdb=" O ILE S 223 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'S' and resid 245 through 249 removed outlier: 6.554A pdb=" N TYR S 245 " --> pdb=" O SER S 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER S 261 " --> pdb=" O TYR S 245 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N ARG S 247 " --> pdb=" O TRP S 259 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N PHE S 258 " --> pdb=" O THR S 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET S 294 " --> pdb=" O PHE S 258 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N LEU S 260 " --> pdb=" O MET S 294 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'S' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR S 324 " --> pdb=" O ARG S 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY S 322 " --> pdb=" O HIS S 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN S 356 " --> pdb=" O VAL S 323 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHE S 325 " --> pdb=" O GLN S 356 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'T' and resid 185 through 188 removed outlier: 6.949A pdb=" N LEU T 194 " --> pdb=" O ARG T 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE T 223 " --> pdb=" O LEU T 194 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N VAL T 196 " --> pdb=" O ILE T 223 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'T' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR T 245 " --> pdb=" O SER T 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER T 261 " --> pdb=" O TYR T 245 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG T 247 " --> pdb=" O TRP T 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE T 258 " --> pdb=" O THR T 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET T 294 " --> pdb=" O PHE T 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU T 260 " --> pdb=" O MET T 294 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'T' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR T 324 " --> pdb=" O ARG T 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY T 322 " --> pdb=" O HIS T 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN T 356 " --> pdb=" O VAL T 323 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE T 325 " --> pdb=" O GLN T 356 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'U' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU U 194 " --> pdb=" O ARG U 221 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N ILE U 223 " --> pdb=" O LEU U 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL U 196 " --> pdb=" O ILE U 223 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'U' and resid 245 through 249 removed outlier: 6.554A pdb=" N TYR U 245 " --> pdb=" O SER U 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER U 261 " --> pdb=" O TYR U 245 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG U 247 " --> pdb=" O TRP U 259 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N PHE U 258 " --> pdb=" O THR U 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET U 294 " --> pdb=" O PHE U 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU U 260 " --> pdb=" O MET U 294 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'U' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR U 324 " --> pdb=" O ARG U 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY U 322 " --> pdb=" O HIS U 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN U 356 " --> pdb=" O VAL U 323 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE U 325 " --> pdb=" O GLN U 356 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'V' and resid 185 through 188 removed outlier: 6.949A pdb=" N LEU V 194 " --> pdb=" O ARG V 221 " (cutoff:3.500A) removed outlier: 8.057A pdb=" N ILE V 223 " --> pdb=" O LEU V 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL V 196 " --> pdb=" O ILE V 223 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'V' and resid 245 through 249 removed outlier: 6.553A pdb=" N TYR V 245 " --> pdb=" O SER V 261 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N SER V 261 " --> pdb=" O TYR V 245 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG V 247 " --> pdb=" O TRP V 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE V 258 " --> pdb=" O THR V 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET V 294 " --> pdb=" O PHE V 258 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N LEU V 260 " --> pdb=" O MET V 294 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'V' and resid 316 through 319 removed outlier: 3.631A pdb=" N THR V 324 " --> pdb=" O ARG V 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY V 322 " --> pdb=" O HIS V 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN V 356 " --> pdb=" O VAL V 323 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE V 325 " --> pdb=" O GLN V 356 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'W' and resid 185 through 188 removed outlier: 6.948A pdb=" N LEU W 194 " --> pdb=" O ARG W 221 " (cutoff:3.500A) removed outlier: 8.056A pdb=" N ILE W 223 " --> pdb=" O LEU W 194 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL W 196 " --> pdb=" O ILE W 223 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'W' and resid 245 through 249 removed outlier: 6.554A pdb=" N TYR W 245 " --> pdb=" O SER W 261 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N SER W 261 " --> pdb=" O TYR W 245 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ARG W 247 " --> pdb=" O TRP W 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE W 258 " --> pdb=" O THR W 292 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N MET W 294 " --> pdb=" O PHE W 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU W 260 " --> pdb=" O MET W 294 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'W' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR W 324 " --> pdb=" O ARG W 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY W 322 " --> pdb=" O HIS W 319 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN W 356 " --> pdb=" O VAL W 323 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE W 325 " --> pdb=" O GLN W 356 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'X' and resid 185 through 188 removed outlier: 6.949A pdb=" N LEU X 194 " --> pdb=" O ARG X 221 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ILE X 223 " --> pdb=" O LEU X 194 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N VAL X 196 " --> pdb=" O ILE X 223 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'X' and resid 245 through 249 removed outlier: 6.555A pdb=" N TYR X 245 " --> pdb=" O SER X 261 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N SER X 261 " --> pdb=" O TYR X 245 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG X 247 " --> pdb=" O TRP X 259 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE X 258 " --> pdb=" O THR X 292 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N MET X 294 " --> pdb=" O PHE X 258 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU X 260 " --> pdb=" O MET X 294 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'X' and resid 316 through 319 removed outlier: 3.632A pdb=" N THR X 324 " --> pdb=" O ARG X 317 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY X 322 " --> pdb=" O HIS X 319 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN X 356 " --> pdb=" O VAL X 323 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHE X 325 " --> pdb=" O GLN X 356 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'Y' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP Y 22 " --> pdb=" O VAL Y 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL Y 60 " --> pdb=" O ASP Y 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU Y 24 " --> pdb=" O ILE Y 58 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N TYR Y 56 " --> pdb=" O GLY Y 26 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'Y' and resid 123 through 130 removed outlier: 3.830A pdb=" N SER Y 125 " --> pdb=" O VAL Y 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG Y 127 " --> pdb=" O LEU Y 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER Y 184 " --> pdb=" O LEU Y 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA Y 152 " --> pdb=" O VAL Y 186 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'Z' and resid 21 through 27 removed outlier: 5.695A pdb=" N ASP Z 22 " --> pdb=" O VAL Z 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL Z 60 " --> pdb=" O ASP Z 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU Z 24 " --> pdb=" O ILE Z 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR Z 56 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'Z' and resid 123 through 130 removed outlier: 3.832A pdb=" N SER Z 125 " --> pdb=" O VAL Z 153 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG Z 127 " --> pdb=" O LEU Z 151 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER Z 184 " --> pdb=" O LEU Z 148 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA Z 152 " --> pdb=" O VAL Z 186 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'a' and resid 21 through 27 removed outlier: 5.695A pdb=" N ASP a 22 " --> pdb=" O VAL a 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL a 60 " --> pdb=" O ASP a 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU a 24 " --> pdb=" O ILE a 58 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N TYR a 56 " --> pdb=" O GLY a 26 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'a' and resid 123 through 130 removed outlier: 3.832A pdb=" N SER a 125 " --> pdb=" O VAL a 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG a 127 " --> pdb=" O LEU a 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER a 184 " --> pdb=" O LEU a 148 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA a 152 " --> pdb=" O VAL a 186 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'b' and resid 21 through 27 removed outlier: 5.695A pdb=" N ASP b 22 " --> pdb=" O VAL b 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL b 60 " --> pdb=" O ASP b 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU b 24 " --> pdb=" O ILE b 58 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N TYR b 56 " --> pdb=" O GLY b 26 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'b' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER b 125 " --> pdb=" O VAL b 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG b 127 " --> pdb=" O LEU b 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER b 184 " --> pdb=" O LEU b 148 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA b 152 " --> pdb=" O VAL b 186 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'c' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP c 22 " --> pdb=" O VAL c 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL c 60 " --> pdb=" O ASP c 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU c 24 " --> pdb=" O ILE c 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR c 56 " --> pdb=" O GLY c 26 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'c' and resid 123 through 130 removed outlier: 3.830A pdb=" N SER c 125 " --> pdb=" O VAL c 153 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG c 127 " --> pdb=" O LEU c 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER c 184 " --> pdb=" O LEU c 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA c 152 " --> pdb=" O VAL c 186 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'd' and resid 21 through 27 removed outlier: 5.693A pdb=" N ASP d 22 " --> pdb=" O VAL d 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL d 60 " --> pdb=" O ASP d 22 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU d 24 " --> pdb=" O ILE d 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR d 56 " --> pdb=" O GLY d 26 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'd' and resid 123 through 130 removed outlier: 3.830A pdb=" N SER d 125 " --> pdb=" O VAL d 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG d 127 " --> pdb=" O LEU d 151 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER d 184 " --> pdb=" O LEU d 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA d 152 " --> pdb=" O VAL d 186 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'e' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP e 22 " --> pdb=" O VAL e 60 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL e 60 " --> pdb=" O ASP e 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU e 24 " --> pdb=" O ILE e 58 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N TYR e 56 " --> pdb=" O GLY e 26 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'e' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER e 125 " --> pdb=" O VAL e 153 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG e 127 " --> pdb=" O LEU e 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER e 184 " --> pdb=" O LEU e 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA e 152 " --> pdb=" O VAL e 186 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'f' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP f 22 " --> pdb=" O VAL f 60 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL f 60 " --> pdb=" O ASP f 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU f 24 " --> pdb=" O ILE f 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR f 56 " --> pdb=" O GLY f 26 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'f' and resid 123 through 130 removed outlier: 3.830A pdb=" N SER f 125 " --> pdb=" O VAL f 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG f 127 " --> pdb=" O LEU f 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER f 184 " --> pdb=" O LEU f 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA f 152 " --> pdb=" O VAL f 186 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'g' and resid 21 through 27 removed outlier: 5.695A pdb=" N ASP g 22 " --> pdb=" O VAL g 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL g 60 " --> pdb=" O ASP g 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU g 24 " --> pdb=" O ILE g 58 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N TYR g 56 " --> pdb=" O GLY g 26 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'g' and resid 123 through 130 removed outlier: 3.832A pdb=" N SER g 125 " --> pdb=" O VAL g 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG g 127 " --> pdb=" O LEU g 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER g 184 " --> pdb=" O LEU g 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA g 152 " --> pdb=" O VAL g 186 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'h' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP h 22 " --> pdb=" O VAL h 60 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL h 60 " --> pdb=" O ASP h 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU h 24 " --> pdb=" O ILE h 58 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N TYR h 56 " --> pdb=" O GLY h 26 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'h' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER h 125 " --> pdb=" O VAL h 153 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARG h 127 " --> pdb=" O LEU h 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER h 184 " --> pdb=" O LEU h 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA h 152 " --> pdb=" O VAL h 186 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'i' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP i 22 " --> pdb=" O VAL i 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL i 60 " --> pdb=" O ASP i 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU i 24 " --> pdb=" O ILE i 58 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N TYR i 56 " --> pdb=" O GLY i 26 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'i' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER i 125 " --> pdb=" O VAL i 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG i 127 " --> pdb=" O LEU i 151 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER i 184 " --> pdb=" O LEU i 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA i 152 " --> pdb=" O VAL i 186 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'j' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP j 22 " --> pdb=" O VAL j 60 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N VAL j 60 " --> pdb=" O ASP j 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU j 24 " --> pdb=" O ILE j 58 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N TYR j 56 " --> pdb=" O GLY j 26 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'j' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER j 125 " --> pdb=" O VAL j 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG j 127 " --> pdb=" O LEU j 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER j 184 " --> pdb=" O LEU j 148 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA j 152 " --> pdb=" O VAL j 186 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'k' and resid 21 through 27 removed outlier: 5.695A pdb=" N ASP k 22 " --> pdb=" O VAL k 60 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL k 60 " --> pdb=" O ASP k 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU k 24 " --> pdb=" O ILE k 58 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N TYR k 56 " --> pdb=" O GLY k 26 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'k' and resid 123 through 130 removed outlier: 3.830A pdb=" N SER k 125 " --> pdb=" O VAL k 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG k 127 " --> pdb=" O LEU k 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER k 184 " --> pdb=" O LEU k 148 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA k 152 " --> pdb=" O VAL k 186 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'l' and resid 21 through 27 removed outlier: 5.693A pdb=" N ASP l 22 " --> pdb=" O VAL l 60 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL l 60 " --> pdb=" O ASP l 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU l 24 " --> pdb=" O ILE l 58 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N TYR l 56 " --> pdb=" O GLY l 26 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'l' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER l 125 " --> pdb=" O VAL l 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG l 127 " --> pdb=" O LEU l 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER l 184 " --> pdb=" O LEU l 148 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA l 152 " --> pdb=" O VAL l 186 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'm' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP m 22 " --> pdb=" O VAL m 60 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL m 60 " --> pdb=" O ASP m 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU m 24 " --> pdb=" O ILE m 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR m 56 " --> pdb=" O GLY m 26 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'm' and resid 123 through 130 removed outlier: 3.832A pdb=" N SER m 125 " --> pdb=" O VAL m 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG m 127 " --> pdb=" O LEU m 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER m 184 " --> pdb=" O LEU m 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA m 152 " --> pdb=" O VAL m 186 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'n' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP n 22 " --> pdb=" O VAL n 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL n 60 " --> pdb=" O ASP n 22 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LEU n 24 " --> pdb=" O ILE n 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR n 56 " --> pdb=" O GLY n 26 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'n' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER n 125 " --> pdb=" O VAL n 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG n 127 " --> pdb=" O LEU n 151 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER n 184 " --> pdb=" O LEU n 148 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA n 152 " --> pdb=" O VAL n 186 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'o' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP o 22 " --> pdb=" O VAL o 60 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N VAL o 60 " --> pdb=" O ASP o 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU o 24 " --> pdb=" O ILE o 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR o 56 " --> pdb=" O GLY o 26 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'o' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER o 125 " --> pdb=" O VAL o 153 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG o 127 " --> pdb=" O LEU o 151 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER o 184 " --> pdb=" O LEU o 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA o 152 " --> pdb=" O VAL o 186 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'p' and resid 21 through 27 removed outlier: 5.695A pdb=" N ASP p 22 " --> pdb=" O VAL p 60 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL p 60 " --> pdb=" O ASP p 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU p 24 " --> pdb=" O ILE p 58 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N TYR p 56 " --> pdb=" O GLY p 26 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'p' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER p 125 " --> pdb=" O VAL p 153 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG p 127 " --> pdb=" O LEU p 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER p 184 " --> pdb=" O LEU p 148 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA p 152 " --> pdb=" O VAL p 186 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'q' and resid 21 through 27 removed outlier: 5.695A pdb=" N ASP q 22 " --> pdb=" O VAL q 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL q 60 " --> pdb=" O ASP q 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU q 24 " --> pdb=" O ILE q 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR q 56 " --> pdb=" O GLY q 26 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'q' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER q 125 " --> pdb=" O VAL q 153 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARG q 127 " --> pdb=" O LEU q 151 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER q 184 " --> pdb=" O LEU q 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA q 152 " --> pdb=" O VAL q 186 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'r' and resid 21 through 27 removed outlier: 5.693A pdb=" N ASP r 22 " --> pdb=" O VAL r 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL r 60 " --> pdb=" O ASP r 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU r 24 " --> pdb=" O ILE r 58 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N TYR r 56 " --> pdb=" O GLY r 26 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'r' and resid 123 through 130 removed outlier: 3.832A pdb=" N SER r 125 " --> pdb=" O VAL r 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG r 127 " --> pdb=" O LEU r 151 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER r 184 " --> pdb=" O LEU r 148 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA r 152 " --> pdb=" O VAL r 186 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 's' and resid 21 through 27 removed outlier: 5.695A pdb=" N ASP s 22 " --> pdb=" O VAL s 60 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL s 60 " --> pdb=" O ASP s 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU s 24 " --> pdb=" O ILE s 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR s 56 " --> pdb=" O GLY s 26 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 's' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER s 125 " --> pdb=" O VAL s 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG s 127 " --> pdb=" O LEU s 151 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER s 184 " --> pdb=" O LEU s 148 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA s 152 " --> pdb=" O VAL s 186 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 't' and resid 21 through 27 removed outlier: 5.696A pdb=" N ASP t 22 " --> pdb=" O VAL t 60 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL t 60 " --> pdb=" O ASP t 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU t 24 " --> pdb=" O ILE t 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR t 56 " --> pdb=" O GLY t 26 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 't' and resid 123 through 130 removed outlier: 3.830A pdb=" N SER t 125 " --> pdb=" O VAL t 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG t 127 " --> pdb=" O LEU t 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER t 184 " --> pdb=" O LEU t 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA t 152 " --> pdb=" O VAL t 186 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'u' and resid 21 through 27 removed outlier: 5.693A pdb=" N ASP u 22 " --> pdb=" O VAL u 60 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N VAL u 60 " --> pdb=" O ASP u 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU u 24 " --> pdb=" O ILE u 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR u 56 " --> pdb=" O GLY u 26 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'u' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER u 125 " --> pdb=" O VAL u 153 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARG u 127 " --> pdb=" O LEU u 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER u 184 " --> pdb=" O LEU u 148 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA u 152 " --> pdb=" O VAL u 186 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'v' and resid 21 through 27 removed outlier: 5.694A pdb=" N ASP v 22 " --> pdb=" O VAL v 60 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL v 60 " --> pdb=" O ASP v 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU v 24 " --> pdb=" O ILE v 58 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N TYR v 56 " --> pdb=" O GLY v 26 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'v' and resid 123 through 130 removed outlier: 3.831A pdb=" N SER v 125 " --> pdb=" O VAL v 153 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG v 127 " --> pdb=" O LEU v 151 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER v 184 " --> pdb=" O LEU v 148 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA v 152 " --> pdb=" O VAL v 186 " (cutoff:3.500A) 2112 hydrogen bonds defined for protein. 6048 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: 25.98 Time building geometry restraints manager: 15.05 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 24513 1.34 - 1.46: 11051 1.46 - 1.57: 38212 1.57 - 1.69: 48 1.69 - 1.81: 336 Bond restraints: 74160 Sorted by residual: bond pdb=" CB ASP b 192 " pdb=" CG ASP b 192 " ideal model delta sigma weight residual 1.516 1.576 -0.060 2.50e-02 1.60e+03 5.79e+00 bond pdb=" CB ASP g 192 " pdb=" CG ASP g 192 " ideal model delta sigma weight residual 1.516 1.576 -0.060 2.50e-02 1.60e+03 5.74e+00 bond pdb=" CB ASP k 192 " pdb=" CG ASP k 192 " ideal model delta sigma weight residual 1.516 1.576 -0.060 2.50e-02 1.60e+03 5.68e+00 bond pdb=" CB ASP u 192 " pdb=" CG ASP u 192 " ideal model delta sigma weight residual 1.516 1.576 -0.060 2.50e-02 1.60e+03 5.68e+00 bond pdb=" CB ASP Y 192 " pdb=" CG ASP Y 192 " ideal model delta sigma weight residual 1.516 1.576 -0.060 2.50e-02 1.60e+03 5.68e+00 ... (remaining 74155 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.31: 97175 2.31 - 4.62: 2593 4.62 - 6.93: 504 6.93 - 9.25: 39 9.25 - 11.56: 81 Bond angle restraints: 100392 Sorted by residual: angle pdb=" CA GLU p 62 " pdb=" CB GLU p 62 " pdb=" CG GLU p 62 " ideal model delta sigma weight residual 114.10 125.66 -11.56 2.00e+00 2.50e-01 3.34e+01 angle pdb=" CA GLU r 62 " pdb=" CB GLU r 62 " pdb=" CG GLU r 62 " ideal model delta sigma weight residual 114.10 125.64 -11.54 2.00e+00 2.50e-01 3.33e+01 angle pdb=" CA GLU g 62 " pdb=" CB GLU g 62 " pdb=" CG GLU g 62 " ideal model delta sigma weight residual 114.10 125.62 -11.52 2.00e+00 2.50e-01 3.32e+01 angle pdb=" CA GLU k 62 " pdb=" CB GLU k 62 " pdb=" CG GLU k 62 " ideal model delta sigma weight residual 114.10 125.60 -11.50 2.00e+00 2.50e-01 3.31e+01 angle pdb=" CA GLU l 62 " pdb=" CB GLU l 62 " pdb=" CG GLU l 62 " ideal model delta sigma weight residual 114.10 125.60 -11.50 2.00e+00 2.50e-01 3.31e+01 ... (remaining 100387 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.91: 41116 11.91 - 23.83: 2876 23.83 - 35.74: 768 35.74 - 47.66: 528 47.66 - 59.57: 144 Dihedral angle restraints: 45432 sinusoidal: 18696 harmonic: 26736 Sorted by residual: dihedral pdb=" CA ARG n 141 " pdb=" C ARG n 141 " pdb=" N PRO n 142 " pdb=" CA PRO n 142 " ideal model delta harmonic sigma weight residual 180.00 156.90 23.10 0 5.00e+00 4.00e-02 2.13e+01 dihedral pdb=" CA ARG s 141 " pdb=" C ARG s 141 " pdb=" N PRO s 142 " pdb=" CA PRO s 142 " ideal model delta harmonic sigma weight residual 180.00 156.92 23.08 0 5.00e+00 4.00e-02 2.13e+01 dihedral pdb=" CA ARG r 141 " pdb=" C ARG r 141 " pdb=" N PRO r 142 " pdb=" CA PRO r 142 " ideal model delta harmonic sigma weight residual 180.00 156.93 23.07 0 5.00e+00 4.00e-02 2.13e+01 ... (remaining 45429 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 5034 0.033 - 0.067: 3760 0.067 - 0.100: 1427 0.100 - 0.134: 475 0.134 - 0.167: 248 Chirality restraints: 10944 Sorted by residual: chirality pdb=" CB VAL h 202 " pdb=" CA VAL h 202 " pdb=" CG1 VAL h 202 " pdb=" CG2 VAL h 202 " both_signs ideal model delta sigma weight residual False -2.63 -2.46 -0.17 2.00e-01 2.50e+01 6.96e-01 chirality pdb=" CB VAL Y 202 " pdb=" CA VAL Y 202 " pdb=" CG1 VAL Y 202 " pdb=" CG2 VAL Y 202 " both_signs ideal model delta sigma weight residual False -2.63 -2.46 -0.17 2.00e-01 2.50e+01 6.90e-01 chirality pdb=" CA GLU j 62 " pdb=" N GLU j 62 " pdb=" C GLU j 62 " pdb=" CB GLU j 62 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.17 2.00e-01 2.50e+01 6.82e-01 ... (remaining 10941 not shown) Planarity restraints: 13200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASP P 333 " -0.012 2.00e-02 2.50e+03 2.52e-02 6.35e+00 pdb=" CG ASP P 333 " 0.044 2.00e-02 2.50e+03 pdb=" OD1 ASP P 333 " -0.016 2.00e-02 2.50e+03 pdb=" OD2 ASP P 333 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASP B 333 " 0.012 2.00e-02 2.50e+03 2.51e-02 6.31e+00 pdb=" CG ASP B 333 " -0.043 2.00e-02 2.50e+03 pdb=" OD1 ASP B 333 " 0.016 2.00e-02 2.50e+03 pdb=" OD2 ASP B 333 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASP C 333 " 0.012 2.00e-02 2.50e+03 2.51e-02 6.28e+00 pdb=" CG ASP C 333 " -0.043 2.00e-02 2.50e+03 pdb=" OD1 ASP C 333 " 0.015 2.00e-02 2.50e+03 pdb=" OD2 ASP C 333 " 0.016 2.00e-02 2.50e+03 ... (remaining 13197 not shown) Histogram of nonbonded interaction distances: 1.68 - 2.32: 52 2.32 - 2.97: 31321 2.97 - 3.61: 93398 3.61 - 4.26: 153598 4.26 - 4.90: 251240 Nonbonded interactions: 529609 Sorted by model distance: nonbonded pdb=" OE1 GLU A 180 " pdb=" NE2 GLN Y 196 " model vdw 1.677 3.120 nonbonded pdb=" OE1 GLU T 180 " pdb=" NE2 GLN r 196 " model vdw 1.799 3.120 nonbonded pdb=" OE1 GLU B 180 " pdb=" NE2 GLN Z 196 " model vdw 1.861 3.120 nonbonded pdb=" OD2 ASP Q 332 " pdb=" OE2 GLU R 360 " model vdw 1.900 3.040 nonbonded pdb=" OE1 GLU F 180 " pdb=" NE2 GLN d 196 " model vdw 1.922 3.120 ... (remaining 529604 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' 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' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } ncs_group { reference = chain 'Y' selection = chain 'Z' selection = 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' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' } 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: 2.120 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.050 Extract box with map and model: 2.190 Check model and map are aligned: 0.410 Set scattering table: 0.530 Process input model: 100.420 Find NCS groups from input model: 2.200 Set up NCS constraints: 0.540 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:2.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 110.670 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7968 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.062 74160 Z= 0.418 Angle : 0.973 11.557 100392 Z= 0.552 Chirality : 0.054 0.167 10944 Planarity : 0.006 0.048 13200 Dihedral : 11.005 59.570 28152 Min Nonbonded Distance : 1.677 Molprobity Statistics. All-atom Clashscore : 4.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.20 % Favored : 96.80 % Rotamer: Outliers : 4.35 % Allowed : 4.04 % Favored : 91.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.32 (0.07), residues: 8976 helix: -4.78 (0.03), residues: 3000 sheet: -1.04 (0.11), residues: 2088 loop : -2.11 (0.09), residues: 3888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.004 TRP E 235 HIS 0.005 0.002 HIS d 162 PHE 0.016 0.002 PHE V 357 TYR 0.024 0.002 TYR g 75 ARG 0.013 0.001 ARG S 247 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3629 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 3293 time to evaluate : 6.334 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 223 ILE cc_start: 0.8381 (pp) cc_final: 0.7994 (pt) REVERT: A 225 GLU cc_start: 0.6487 (tm-30) cc_final: 0.6122 (tm-30) REVERT: A 345 SER cc_start: 0.8297 (p) cc_final: 0.8063 (t) REVERT: B 184 PHE cc_start: 0.8845 (m-10) cc_final: 0.8530 (m-80) REVERT: B 228 GLU cc_start: 0.7598 (tp30) cc_final: 0.7362 (mm-30) REVERT: B 246 TYR cc_start: 0.8604 (m-10) cc_final: 0.7967 (m-80) REVERT: B 294 MET cc_start: 0.6204 (mtm) cc_final: 0.5882 (mtp) REVERT: B 295 ASP cc_start: 0.7570 (OUTLIER) cc_final: 0.7350 (t0) REVERT: B 314 TYR cc_start: 0.8294 (p90) cc_final: 0.7940 (p90) REVERT: B 345 SER cc_start: 0.8489 (p) cc_final: 0.7955 (t) REVERT: B 349 THR cc_start: 0.8577 (m) cc_final: 0.8146 (m) REVERT: B 362 LYS cc_start: 0.8184 (ptpt) cc_final: 0.7737 (ptpp) REVERT: C 217 ASP cc_start: 0.6400 (OUTLIER) cc_final: 0.6126 (m-30) REVERT: C 290 ASN cc_start: 0.8577 (t0) cc_final: 0.8305 (t0) REVERT: C 295 ASP cc_start: 0.6808 (OUTLIER) cc_final: 0.6466 (t0) REVERT: C 347 TYR cc_start: 0.8419 (t80) cc_final: 0.8154 (t80) REVERT: C 362 LYS cc_start: 0.8714 (ptpt) cc_final: 0.8493 (ptpt) REVERT: D 174 ASP cc_start: 0.7328 (p0) cc_final: 0.6936 (p0) REVERT: D 182 GLU cc_start: 0.7445 (OUTLIER) cc_final: 0.7012 (tm-30) REVERT: D 223 ILE cc_start: 0.8989 (pp) cc_final: 0.8639 (pt) REVERT: D 225 GLU cc_start: 0.7999 (tm-30) cc_final: 0.7440 (tt0) REVERT: D 227 GLU cc_start: 0.7704 (tm-30) cc_final: 0.7181 (tm-30) REVERT: D 247 ARG cc_start: 0.8228 (OUTLIER) cc_final: 0.8027 (ttm-80) REVERT: D 275 LEU cc_start: 0.8949 (tp) cc_final: 0.8680 (tt) REVERT: E 199 GLN cc_start: 0.7539 (pt0) cc_final: 0.7263 (pt0) REVERT: E 213 ARG cc_start: 0.8680 (ptp90) cc_final: 0.8020 (mtm180) REVERT: E 215 ASP cc_start: 0.8360 (p0) cc_final: 0.8115 (p0) REVERT: E 223 ILE cc_start: 0.9341 (pp) cc_final: 0.9088 (pt) REVERT: E 225 GLU cc_start: 0.7933 (tm-30) cc_final: 0.7182 (tt0) REVERT: E 265 ASN cc_start: 0.8092 (p0) cc_final: 0.7804 (p0) REVERT: E 344 ASP cc_start: 0.7712 (m-30) cc_final: 0.7262 (m-30) REVERT: E 347 TYR cc_start: 0.8888 (t80) cc_final: 0.8644 (t80) REVERT: E 349 THR cc_start: 0.9369 (m) cc_final: 0.9165 (m) REVERT: F 175 SER cc_start: 0.8996 (t) cc_final: 0.8767 (t) REVERT: G 223 ILE cc_start: 0.8628 (pp) cc_final: 0.8395 (pt) REVERT: G 225 GLU cc_start: 0.6844 (tm-30) cc_final: 0.6494 (tm-30) REVERT: G 239 TYR cc_start: 0.8618 (m-10) cc_final: 0.8376 (m-80) REVERT: G 247 ARG cc_start: 0.7690 (OUTLIER) cc_final: 0.7307 (mmm-85) REVERT: G 277 GLN cc_start: 0.7612 (mm-40) cc_final: 0.7289 (mm-40) REVERT: G 314 TYR cc_start: 0.8687 (p90) cc_final: 0.8480 (p90) REVERT: G 344 ASP cc_start: 0.7762 (m-30) cc_final: 0.7439 (m-30) REVERT: G 345 SER cc_start: 0.8098 (p) cc_final: 0.7808 (t) REVERT: H 175 SER cc_start: 0.8039 (t) cc_final: 0.7765 (t) REVERT: H 239 TYR cc_start: 0.8229 (m-10) cc_final: 0.8011 (m-80) REVERT: H 267 MET cc_start: 0.7130 (mtp) cc_final: 0.6576 (mtp) REVERT: H 290 ASN cc_start: 0.8052 (t0) cc_final: 0.7793 (t0) REVERT: H 346 TYR cc_start: 0.8600 (t80) cc_final: 0.8391 (t80) REVERT: I 283 MET cc_start: 0.8619 (mtm) cc_final: 0.8382 (mtp) REVERT: I 290 ASN cc_start: 0.8659 (t0) cc_final: 0.8369 (t0) REVERT: I 294 MET cc_start: 0.5599 (mtm) cc_final: 0.5348 (mtp) REVERT: I 320 LYS cc_start: 0.7672 (ttpp) cc_final: 0.7358 (ptmm) REVERT: I 323 VAL cc_start: 0.8834 (p) cc_final: 0.8631 (m) REVERT: J 174 ASP cc_start: 0.6194 (p0) cc_final: 0.5880 (p0) REVERT: J 182 GLU cc_start: 0.6570 (OUTLIER) cc_final: 0.6287 (tm-30) REVERT: J 185 GLN cc_start: 0.7844 (tt0) cc_final: 0.7540 (tt0) REVERT: J 237 ASP cc_start: 0.8082 (t0) cc_final: 0.7871 (t0) REVERT: J 326 VAL cc_start: 0.8779 (t) cc_final: 0.8539 (m) REVERT: J 332 ASP cc_start: 0.7549 (p0) cc_final: 0.7287 (p0) REVERT: J 343 VAL cc_start: 0.9333 (t) cc_final: 0.9087 (t) REVERT: K 193 MET cc_start: 0.7684 (ttm) cc_final: 0.7406 (ttm) REVERT: K 203 ASP cc_start: 0.7620 (m-30) cc_final: 0.7380 (m-30) REVERT: K 205 LEU cc_start: 0.9116 (mt) cc_final: 0.8833 (mt) REVERT: K 237 ASP cc_start: 0.7891 (t0) cc_final: 0.7587 (t0) REVERT: K 326 VAL cc_start: 0.8777 (t) cc_final: 0.7980 (m) REVERT: K 344 ASP cc_start: 0.7810 (m-30) cc_final: 0.7111 (m-30) REVERT: K 347 TYR cc_start: 0.7893 (t80) cc_final: 0.7612 (t80) REVERT: K 359 ILE cc_start: 0.8691 (mt) cc_final: 0.8382 (mt) REVERT: L 175 SER cc_start: 0.7843 (t) cc_final: 0.7178 (t) REVERT: L 237 ASP cc_start: 0.6899 (t0) cc_final: 0.6270 (t0) REVERT: L 247 ARG cc_start: 0.8188 (OUTLIER) cc_final: 0.7950 (ttt180) REVERT: L 288 SER cc_start: 0.8899 (p) cc_final: 0.8665 (m) REVERT: L 290 ASN cc_start: 0.8748 (t0) cc_final: 0.8376 (t0) REVERT: L 317 ARG cc_start: 0.8147 (mtt180) cc_final: 0.7885 (mtm-85) REVERT: L 320 LYS cc_start: 0.7843 (ttpp) cc_final: 0.7621 (tttm) REVERT: L 337 LEU cc_start: 0.8799 (tp) cc_final: 0.8547 (tp) REVERT: L 344 ASP cc_start: 0.6807 (m-30) cc_final: 0.6493 (m-30) REVERT: L 345 SER cc_start: 0.8373 (p) cc_final: 0.8074 (t) REVERT: L 362 LYS cc_start: 0.8149 (ptpt) cc_final: 0.7491 (ptpp) REVERT: M 175 SER cc_start: 0.8542 (t) cc_final: 0.8335 (t) REVERT: M 176 LEU cc_start: 0.8872 (mt) cc_final: 0.8628 (mp) REVERT: M 191 ASP cc_start: 0.7819 (p0) cc_final: 0.7597 (p0) REVERT: M 196 VAL cc_start: 0.8931 (t) cc_final: 0.8715 (p) REVERT: M 205 LEU cc_start: 0.8574 (mt) cc_final: 0.8326 (mp) REVERT: M 225 GLU cc_start: 0.7371 (tm-30) cc_final: 0.7024 (tm-30) REVERT: M 237 ASP cc_start: 0.7227 (t0) cc_final: 0.7019 (t0) REVERT: M 267 MET cc_start: 0.7221 (mtp) cc_final: 0.6904 (mtp) REVERT: M 294 MET cc_start: 0.7358 (mtm) cc_final: 0.7153 (mtp) REVERT: M 344 ASP cc_start: 0.7826 (m-30) cc_final: 0.7356 (m-30) REVERT: M 357 PHE cc_start: 0.8506 (m-10) cc_final: 0.8246 (m-80) REVERT: N 237 ASP cc_start: 0.7627 (t0) cc_final: 0.7389 (t0) REVERT: N 294 MET cc_start: 0.7636 (mtm) cc_final: 0.7403 (mtm) REVERT: N 296 ASP cc_start: 0.8143 (t0) cc_final: 0.7903 (t0) REVERT: N 333 ASP cc_start: 0.6075 (OUTLIER) cc_final: 0.5660 (t0) REVERT: N 344 ASP cc_start: 0.8189 (m-30) cc_final: 0.7821 (m-30) REVERT: O 173 LEU cc_start: 0.8938 (tp) cc_final: 0.8469 (tp) REVERT: O 174 ASP cc_start: 0.7308 (p0) cc_final: 0.6926 (p0) REVERT: O 191 ASP cc_start: 0.8403 (p0) cc_final: 0.7963 (p0) REVERT: O 203 ASP cc_start: 0.8417 (m-30) cc_final: 0.8151 (m-30) REVERT: O 208 ARG cc_start: 0.8404 (mtp180) cc_final: 0.8034 (ttp-170) REVERT: O 213 ARG cc_start: 0.8542 (ptp90) cc_final: 0.8034 (mtm180) REVERT: O 283 MET cc_start: 0.8354 (mtm) cc_final: 0.8061 (mtp) REVERT: O 320 LYS cc_start: 0.8034 (ttpp) cc_final: 0.7815 (ttpp) REVERT: O 333 ASP cc_start: 0.5460 (OUTLIER) cc_final: 0.4810 (t0) REVERT: O 360 GLU cc_start: 0.7203 (tt0) cc_final: 0.6944 (tt0) REVERT: O 362 LYS cc_start: 0.8582 (ptpt) cc_final: 0.8299 (ptpt) REVERT: P 182 GLU cc_start: 0.7116 (OUTLIER) cc_final: 0.6851 (tm-30) REVERT: P 287 ASP cc_start: 0.7912 (m-30) cc_final: 0.7672 (m-30) REVERT: P 333 ASP cc_start: 0.7658 (OUTLIER) cc_final: 0.7026 (t0) REVERT: P 347 TYR cc_start: 0.8749 (t80) cc_final: 0.8415 (t80) REVERT: Q 182 GLU cc_start: 0.6640 (OUTLIER) cc_final: 0.6265 (tp30) REVERT: Q 237 ASP cc_start: 0.8559 (t0) cc_final: 0.8357 (t0) REVERT: Q 292 THR cc_start: 0.9430 (t) cc_final: 0.9039 (p) REVERT: Q 293 LEU cc_start: 0.8615 (mp) cc_final: 0.8363 (mt) REVERT: Q 337 LEU cc_start: 0.8209 (tp) cc_final: 0.7828 (tp) REVERT: Q 344 ASP cc_start: 0.7806 (m-30) cc_final: 0.7521 (m-30) REVERT: Q 349 THR cc_start: 0.9288 (m) cc_final: 0.8449 (m) REVERT: R 175 SER cc_start: 0.8378 (t) cc_final: 0.8012 (t) REVERT: R 217 ASP cc_start: 0.6814 (OUTLIER) cc_final: 0.6587 (m-30) REVERT: R 237 ASP cc_start: 0.8076 (t0) cc_final: 0.7790 (t0) REVERT: R 334 VAL cc_start: 0.8675 (t) cc_final: 0.8393 (m) REVERT: R 337 LEU cc_start: 0.8640 (tp) cc_final: 0.8232 (tp) REVERT: R 344 ASP cc_start: 0.7330 (m-30) cc_final: 0.6840 (m-30) REVERT: R 347 TYR cc_start: 0.7722 (t80) cc_final: 0.7185 (t80) REVERT: S 182 GLU cc_start: 0.6390 (OUTLIER) cc_final: 0.6034 (tp30) REVERT: S 200 ASN cc_start: 0.8537 (p0) cc_final: 0.8291 (p0) REVERT: S 225 GLU cc_start: 0.7073 (tm-30) cc_final: 0.6454 (tm-30) REVERT: S 266 THR cc_start: 0.8269 (p) cc_final: 0.7744 (t) REVERT: S 278 LYS cc_start: 0.8714 (mtmt) cc_final: 0.8353 (mtpt) REVERT: S 295 ASP cc_start: 0.7368 (OUTLIER) cc_final: 0.7024 (t0) REVERT: S 331 LEU cc_start: 0.7854 (mt) cc_final: 0.7450 (mt) REVERT: S 344 ASP cc_start: 0.7452 (m-30) cc_final: 0.7089 (m-30) REVERT: S 347 TYR cc_start: 0.7811 (t80) cc_final: 0.7573 (t80) REVERT: S 362 LYS cc_start: 0.8647 (ptpt) cc_final: 0.8026 (ptpt) REVERT: T 209 GLN cc_start: 0.7648 (tp40) cc_final: 0.7260 (tm-30) REVERT: T 225 GLU cc_start: 0.7396 (tm-30) cc_final: 0.7078 (tm-30) REVERT: T 228 GLU cc_start: 0.7366 (tp30) cc_final: 0.7059 (mm-30) REVERT: T 295 ASP cc_start: 0.7199 (OUTLIER) cc_final: 0.6974 (t0) REVERT: T 344 ASP cc_start: 0.8023 (m-30) cc_final: 0.7686 (m-30) REVERT: U 174 ASP cc_start: 0.7056 (p0) cc_final: 0.6649 (p0) REVERT: U 182 GLU cc_start: 0.6479 (OUTLIER) cc_final: 0.6039 (tm-30) REVERT: U 191 ASP cc_start: 0.8314 (p0) cc_final: 0.7922 (p0) REVERT: V 182 GLU cc_start: 0.6868 (OUTLIER) cc_final: 0.6535 (tm-30) REVERT: V 225 GLU cc_start: 0.7973 (tm-30) cc_final: 0.7720 (tt0) REVERT: V 246 TYR cc_start: 0.8765 (m-10) cc_final: 0.8531 (m-10) REVERT: V 267 MET cc_start: 0.8154 (mtp) cc_final: 0.7794 (mtp) REVERT: V 287 ASP cc_start: 0.7856 (m-30) cc_final: 0.7430 (m-30) REVERT: V 312 LEU cc_start: 0.8533 (mt) cc_final: 0.8283 (mt) REVERT: V 344 ASP cc_start: 0.7921 (m-30) cc_final: 0.7526 (m-30) REVERT: W 225 GLU cc_start: 0.7546 (tm-30) cc_final: 0.6792 (tt0) REVERT: W 277 GLN cc_start: 0.8413 (mm-40) cc_final: 0.8149 (tp40) REVERT: W 332 ASP cc_start: 0.7254 (p0) cc_final: 0.7014 (p0) REVERT: W 344 ASP cc_start: 0.7639 (m-30) cc_final: 0.7023 (m-30) REVERT: X 204 THR cc_start: 0.9313 (m) cc_final: 0.9058 (m) REVERT: X 205 LEU cc_start: 0.9155 (mt) cc_final: 0.8692 (mp) REVERT: X 237 ASP cc_start: 0.7587 (t0) cc_final: 0.7236 (t0) REVERT: X 246 TYR cc_start: 0.8775 (m-10) cc_final: 0.8575 (m-80) REVERT: X 273 GLU cc_start: 0.7345 (tt0) cc_final: 0.7028 (tt0) REVERT: X 277 GLN cc_start: 0.8462 (mm-40) cc_final: 0.8253 (mm-40) REVERT: X 304 GLU cc_start: 0.7918 (tt0) cc_final: 0.7693 (tt0) REVERT: X 344 ASP cc_start: 0.8090 (m-30) cc_final: 0.7338 (m-30) REVERT: Y 22 ASP cc_start: 0.7913 (p0) cc_final: 0.7681 (p0) REVERT: Y 31 GLN cc_start: 0.7908 (mt0) cc_final: 0.7697 (mt0) REVERT: Y 43 ASN cc_start: 0.9102 (t0) cc_final: 0.8857 (t0) REVERT: Y 82 ARG cc_start: 0.8407 (ptm160) cc_final: 0.8081 (ptm160) REVERT: Y 170 PHE cc_start: 0.8828 (t80) cc_final: 0.8602 (t80) REVERT: Z 43 ASN cc_start: 0.8371 (t0) cc_final: 0.8166 (t0) REVERT: Z 82 ARG cc_start: 0.8490 (ptm160) cc_final: 0.8014 (ptm-80) REVERT: Z 87 GLN cc_start: 0.8262 (mt0) cc_final: 0.7837 (mp10) REVERT: Z 118 GLN cc_start: 0.7648 (mt0) cc_final: 0.7393 (mt0) REVERT: a 82 ARG cc_start: 0.8534 (ptm160) cc_final: 0.8204 (ptm-80) REVERT: a 83 VAL cc_start: 0.9283 (p) cc_final: 0.9059 (p) REVERT: a 87 GLN cc_start: 0.8373 (mt0) cc_final: 0.7898 (mt0) REVERT: a 195 LEU cc_start: 0.8441 (mt) cc_final: 0.8160 (mp) REVERT: b 27 LEU cc_start: 0.9314 (mt) cc_final: 0.9075 (mt) REVERT: b 66 THR cc_start: 0.8565 (m) cc_final: 0.8357 (m) REVERT: b 181 ASP cc_start: 0.7784 (t0) cc_final: 0.7262 (t0) REVERT: c 25 LYS cc_start: 0.8896 (ptpt) cc_final: 0.8639 (ptpp) REVERT: c 43 ASN cc_start: 0.9209 (t0) cc_final: 0.7973 (t0) REVERT: c 45 GLU cc_start: 0.7400 (tt0) cc_final: 0.7195 (tt0) REVERT: c 88 MET cc_start: 0.7058 (mtt) cc_final: 0.6805 (mtt) REVERT: c 115 GLN cc_start: 0.8217 (mm-40) cc_final: 0.7574 (mm110) REVERT: c 181 ASP cc_start: 0.7913 (t0) cc_final: 0.7199 (t0) REVERT: d 22 ASP cc_start: 0.7032 (p0) cc_final: 0.6774 (p0) REVERT: d 177 ASP cc_start: 0.8487 (p0) cc_final: 0.8281 (p0) REVERT: d 187 LEU cc_start: 0.8297 (pp) cc_final: 0.7930 (pt) REVERT: d 196 GLN cc_start: 0.7161 (mt0) cc_final: 0.6156 (mt0) REVERT: e 44 ILE cc_start: 0.8837 (pt) cc_final: 0.8231 (pt) REVERT: e 132 TYR cc_start: 0.7922 (m-10) cc_final: 0.7575 (m-10) REVERT: e 156 ARG cc_start: 0.8507 (ptp-110) cc_final: 0.8052 (ptp-170) REVERT: e 177 ASP cc_start: 0.7801 (p0) cc_final: 0.7358 (p0) REVERT: e 195 LEU cc_start: 0.8448 (mt) cc_final: 0.8176 (mp) REVERT: f 22 ASP cc_start: 0.7491 (p0) cc_final: 0.6859 (p0) REVERT: f 43 ASN cc_start: 0.8976 (t0) cc_final: 0.8766 (t0) REVERT: f 164 ILE cc_start: 0.8996 (tt) cc_final: 0.8686 (tt) REVERT: f 181 ASP cc_start: 0.6953 (t0) cc_final: 0.6753 (t0) REVERT: g 22 ASP cc_start: 0.7393 (p0) cc_final: 0.6978 (p0) REVERT: h 22 ASP cc_start: 0.7518 (p0) cc_final: 0.7027 (p0) REVERT: h 25 LYS cc_start: 0.8499 (ptpt) cc_final: 0.8260 (ptmt) REVERT: h 40 GLN cc_start: 0.7779 (mt0) cc_final: 0.7537 (mt0) REVERT: h 66 THR cc_start: 0.9285 (m) cc_final: 0.8875 (p) REVERT: h 177 ASP cc_start: 0.7886 (p0) cc_final: 0.7481 (p0) REVERT: h 181 ASP cc_start: 0.7433 (t0) cc_final: 0.7173 (t0) REVERT: i 22 ASP cc_start: 0.7411 (p0) cc_final: 0.6719 (p0) REVERT: i 64 ASP cc_start: 0.7994 (m-30) cc_final: 0.7725 (m-30) REVERT: i 71 TRP cc_start: 0.7893 (m100) cc_final: 0.7225 (m100) REVERT: i 72 ILE cc_start: 0.8924 (mm) cc_final: 0.8284 (mt) REVERT: i 82 ARG cc_start: 0.7992 (ptm160) cc_final: 0.7747 (ptm160) REVERT: i 177 ASP cc_start: 0.7725 (p0) cc_final: 0.7393 (p0) REVERT: i 181 ASP cc_start: 0.6818 (t0) cc_final: 0.6530 (t0) REVERT: j 115 GLN cc_start: 0.8690 (mm-40) cc_final: 0.8476 (mm-40) REVERT: j 166 ASP cc_start: 0.7574 (m-30) cc_final: 0.7275 (m-30) REVERT: j 177 ASP cc_start: 0.8214 (p0) cc_final: 0.7560 (p0) REVERT: k 97 SER cc_start: 0.8992 (p) cc_final: 0.8689 (t) REVERT: k 200 THR cc_start: 0.8101 (p) cc_final: 0.7872 (p) REVERT: l 177 ASP cc_start: 0.8020 (p0) cc_final: 0.7802 (p0) REVERT: m 27 LEU cc_start: 0.9179 (mt) cc_final: 0.8925 (mt) REVERT: m 70 TYR cc_start: 0.8873 (t80) cc_final: 0.8589 (t80) REVERT: m 82 ARG cc_start: 0.8780 (ptm160) cc_final: 0.8571 (ptm-80) REVERT: m 127 ARG cc_start: 0.7338 (mtt-85) cc_final: 0.7103 (mtp85) REVERT: m 177 ASP cc_start: 0.7958 (p0) cc_final: 0.7690 (p0) REVERT: n 25 LYS cc_start: 0.8830 (ptpt) cc_final: 0.8412 (ptpt) REVERT: n 40 GLN cc_start: 0.8076 (mt0) cc_final: 0.7820 (mt0) REVERT: n 53 LYS cc_start: 0.8045 (pttm) cc_final: 0.7810 (ptmm) REVERT: n 66 THR cc_start: 0.8978 (m) cc_final: 0.8634 (p) REVERT: n 123 VAL cc_start: 0.9154 (t) cc_final: 0.8944 (t) REVERT: n 168 LYS cc_start: 0.8646 (tttt) cc_final: 0.8198 (ttmt) REVERT: n 181 ASP cc_start: 0.7357 (t0) cc_final: 0.6925 (t0) REVERT: o 66 THR cc_start: 0.8874 (m) cc_final: 0.8582 (p) REVERT: o 106 TYR cc_start: 0.8232 (m-10) cc_final: 0.7861 (m-80) REVERT: o 177 ASP cc_start: 0.8604 (p0) cc_final: 0.7948 (p0) REVERT: o 181 ASP cc_start: 0.7778 (t0) cc_final: 0.7479 (t0) REVERT: p 56 TYR cc_start: 0.8142 (m-10) cc_final: 0.7271 (m-80) REVERT: q 148 LEU cc_start: 0.8680 (mp) cc_final: 0.8475 (mt) REVERT: q 156 ARG cc_start: 0.8654 (ptp-110) cc_final: 0.8408 (ptp-170) REVERT: q 170 PHE cc_start: 0.8987 (t80) cc_final: 0.8688 (t80) REVERT: q 177 ASP cc_start: 0.8859 (p0) cc_final: 0.8615 (p0) REVERT: r 22 ASP cc_start: 0.7619 (p0) cc_final: 0.7338 (p0) REVERT: r 43 ASN cc_start: 0.8825 (t0) cc_final: 0.8232 (t0) REVERT: r 64 ASP cc_start: 0.7679 (m-30) cc_final: 0.7420 (m-30) REVERT: r 87 GLN cc_start: 0.7264 (mt0) cc_final: 0.7044 (mt0) REVERT: s 22 ASP cc_start: 0.7248 (p0) cc_final: 0.6722 (p0) REVERT: s 162 HIS cc_start: 0.7901 (m-70) cc_final: 0.7577 (m-70) REVERT: s 195 LEU cc_start: 0.8474 (mt) cc_final: 0.8173 (mt) REVERT: t 156 ARG cc_start: 0.8077 (ptp-110) cc_final: 0.7771 (ptp-170) REVERT: t 177 ASP cc_start: 0.8708 (p0) cc_final: 0.7938 (p0) REVERT: u 44 ILE cc_start: 0.8523 (pt) cc_final: 0.7973 (pt) REVERT: u 58 ILE cc_start: 0.8468 (mt) cc_final: 0.8137 (mt) REVERT: v 29 GLN cc_start: 0.7641 (tt0) cc_final: 0.7411 (tt0) REVERT: v 31 GLN cc_start: 0.8200 (mt0) cc_final: 0.7907 (mt0) REVERT: v 70 TYR cc_start: 0.9209 (t80) cc_final: 0.8976 (t80) REVERT: v 115 GLN cc_start: 0.8729 (mm-40) cc_final: 0.8487 (mm-40) REVERT: v 196 GLN cc_start: 0.7660 (mt0) cc_final: 0.6858 (mt0) outliers start: 336 outliers final: 75 residues processed: 3419 average time/residue: 0.7246 time to fit residues: 4139.5513 Evaluate side-chains 2489 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 94 poor density : 2395 time to evaluate : 6.377 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 217 ASP Chi-restraints excluded: chain B residue 217 ASP Chi-restraints excluded: chain B residue 295 ASP Chi-restraints excluded: chain C residue 217 ASP Chi-restraints excluded: chain C residue 295 ASP Chi-restraints excluded: chain D residue 182 GLU Chi-restraints excluded: chain D residue 217 ASP Chi-restraints excluded: chain D residue 247 ARG Chi-restraints excluded: chain E residue 217 ASP Chi-restraints excluded: chain F residue 217 ASP Chi-restraints excluded: chain G residue 217 ASP Chi-restraints excluded: chain G residue 247 ARG Chi-restraints excluded: chain H residue 217 ASP Chi-restraints excluded: chain I residue 217 ASP Chi-restraints excluded: chain J residue 182 GLU Chi-restraints excluded: chain L residue 217 ASP Chi-restraints excluded: chain L residue 247 ARG Chi-restraints excluded: chain M residue 217 ASP Chi-restraints excluded: chain N residue 217 ASP Chi-restraints excluded: chain N residue 295 ASP Chi-restraints excluded: chain N residue 333 ASP Chi-restraints excluded: chain O residue 217 ASP Chi-restraints excluded: chain O residue 333 ASP Chi-restraints excluded: chain P residue 182 GLU Chi-restraints excluded: chain P residue 217 ASP Chi-restraints excluded: chain P residue 333 ASP Chi-restraints excluded: chain Q residue 182 GLU Chi-restraints excluded: chain Q residue 217 ASP Chi-restraints excluded: chain R residue 217 ASP Chi-restraints excluded: chain R residue 295 ASP Chi-restraints excluded: chain R residue 333 ASP Chi-restraints excluded: chain S residue 182 GLU Chi-restraints excluded: chain S residue 217 ASP Chi-restraints excluded: chain S residue 295 ASP Chi-restraints excluded: chain T residue 217 ASP Chi-restraints excluded: chain T residue 295 ASP Chi-restraints excluded: chain U residue 182 GLU Chi-restraints excluded: chain U residue 217 ASP Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 217 ASP Chi-restraints excluded: chain W residue 217 ASP Chi-restraints excluded: chain X residue 217 ASP Chi-restraints excluded: chain Y residue 62 GLU Chi-restraints excluded: chain Y residue 135 ASP Chi-restraints excluded: chain Z residue 135 ASP Chi-restraints excluded: chain a residue 135 ASP Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 163 GLN Chi-restraints excluded: chain c residue 135 ASP Chi-restraints excluded: chain d residue 135 ASP Chi-restraints excluded: chain e residue 30 GLU Chi-restraints excluded: chain e residue 62 GLU Chi-restraints excluded: chain e residue 135 ASP Chi-restraints excluded: chain f residue 30 GLU Chi-restraints excluded: chain f residue 62 GLU Chi-restraints excluded: chain f residue 135 ASP Chi-restraints excluded: chain g residue 62 GLU Chi-restraints excluded: chain g residue 135 ASP Chi-restraints excluded: chain h residue 30 GLU Chi-restraints excluded: chain h residue 62 GLU Chi-restraints excluded: chain h residue 135 ASP Chi-restraints excluded: chain h residue 192 ASP Chi-restraints excluded: chain i residue 62 GLU Chi-restraints excluded: chain i residue 135 ASP Chi-restraints excluded: chain j residue 62 GLU Chi-restraints excluded: chain j residue 135 ASP Chi-restraints excluded: chain k residue 62 GLU Chi-restraints excluded: chain k residue 135 ASP Chi-restraints excluded: chain l residue 62 GLU Chi-restraints excluded: chain l residue 135 ASP Chi-restraints excluded: chain m residue 135 ASP Chi-restraints excluded: chain n residue 135 ASP Chi-restraints excluded: chain n residue 202 VAL Chi-restraints excluded: chain o residue 135 ASP Chi-restraints excluded: chain o residue 202 VAL Chi-restraints excluded: chain p residue 135 ASP Chi-restraints excluded: chain q residue 51 SER Chi-restraints excluded: chain q residue 62 GLU Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain r residue 30 GLU Chi-restraints excluded: chain r residue 51 SER Chi-restraints excluded: chain r residue 62 GLU Chi-restraints excluded: chain r residue 135 ASP Chi-restraints excluded: chain s residue 135 ASP Chi-restraints excluded: chain t residue 62 GLU Chi-restraints excluded: chain t residue 135 ASP Chi-restraints excluded: chain t residue 192 ASP Chi-restraints excluded: chain t residue 202 VAL Chi-restraints excluded: chain u residue 51 SER Chi-restraints excluded: chain u residue 62 GLU Chi-restraints excluded: chain u residue 135 ASP Chi-restraints excluded: chain v residue 51 SER Chi-restraints excluded: chain v residue 62 GLU Chi-restraints excluded: chain v residue 135 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 749 optimal weight: 0.4980 chunk 673 optimal weight: 0.7980 chunk 373 optimal weight: 1.9990 chunk 229 optimal weight: 2.9990 chunk 454 optimal weight: 3.9990 chunk 359 optimal weight: 0.9990 chunk 696 optimal weight: 0.4980 chunk 269 optimal weight: 0.7980 chunk 423 optimal weight: 0.7980 chunk 518 optimal weight: 1.9990 chunk 806 optimal weight: 0.8980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 ASN B 229 ASN B 318 ASN B 341 GLN C 318 ASN D 318 ASN E 318 ASN F 263 GLN F 302 GLN F 318 ASN F 341 GLN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 309 GLN G 318 ASN H 229 ASN I 219 ASN I 318 ASN J 263 GLN J 318 ASN K 318 ASN L 219 ASN L 229 ASN L 318 ASN L 341 GLN M 229 ASN M 265 ASN M 277 GLN M 318 ASN N 185 GLN N 229 ASN N 318 ASN O 219 ASN O 242 GLN O 318 ASN P 318 ASN Q 318 ASN R 310 GLN R 318 ASN R 341 GLN S 229 ASN S 302 GLN T 185 GLN T 229 ASN T 356 GLN U 219 ASN U 318 ASN U 341 GLN V 318 ASN W 219 ASN W 229 ASN W 318 ASN X 229 ASN X 242 GLN X 318 ASN Y 163 GLN Z 29 GLN Z 147 HIS Z 173 ASN a 29 GLN a 173 ASN a 194 GLN b 29 GLN ** c 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 40 GLN c 111 GLN c 163 GLN d 40 GLN d 118 GLN d 173 ASN d 196 GLN e 29 GLN e 163 GLN e 182 ASN e 196 GLN f 163 GLN f 196 GLN g 29 GLN g 196 GLN h 111 GLN h 118 GLN i 111 GLN i 115 GLN i 118 GLN ** j 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 40 GLN j 87 GLN ** k 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 194 GLN m 194 GLN n 29 GLN n 163 GLN n 196 GLN o 29 GLN o 118 GLN o 196 GLN p 31 GLN p 147 HIS q 29 GLN q 43 ASN q 163 GLN q 196 GLN r 29 GLN r 118 GLN r 163 GLN s 29 GLN s 163 GLN t 29 GLN t 87 GLN t 147 HIS t 162 HIS t 163 GLN t 182 ASN u 76 GLN u 115 GLN u 118 GLN u 196 GLN v 29 GLN v 194 GLN v 196 GLN Total number of N/Q/H flips: 115 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8069 moved from start: 0.2804 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 74160 Z= 0.178 Angle : 0.557 8.459 100392 Z= 0.295 Chirality : 0.043 0.196 10944 Planarity : 0.004 0.043 13200 Dihedral : 6.412 59.991 10341 Min Nonbonded Distance : 2.461 Molprobity Statistics. All-atom Clashscore : 5.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.54 % Favored : 97.46 % Rotamer: Outliers : 3.36 % Allowed : 13.85 % Favored : 82.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.91 (0.08), residues: 8976 helix: -2.96 (0.07), residues: 3048 sheet: -0.81 (0.11), residues: 2136 loop : -1.48 (0.09), residues: 3792 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP D 206 HIS 0.005 0.001 HIS q 162 PHE 0.015 0.001 PHE O 357 TYR 0.022 0.001 TYR G 347 ARG 0.007 0.000 ARG Q 254 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2924 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 260 poor density : 2664 time to evaluate : 6.396 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: A 223 ILE cc_start: 0.8686 (pp) cc_final: 0.8437 (pt) REVERT: A 246 TYR cc_start: 0.8582 (m-10) cc_final: 0.7812 (m-80) REVERT: A 318 ASN cc_start: 0.7931 (m-40) cc_final: 0.7713 (m-40) REVERT: B 184 PHE cc_start: 0.8870 (m-10) cc_final: 0.8574 (m-80) REVERT: B 218 LYS cc_start: 0.8638 (mmtp) cc_final: 0.8420 (mmtp) REVERT: B 228 GLU cc_start: 0.7410 (tp30) cc_final: 0.7094 (mm-30) REVERT: B 344 ASP cc_start: 0.7068 (m-30) cc_final: 0.6794 (m-30) REVERT: B 345 SER cc_start: 0.8741 (p) cc_final: 0.8538 (t) REVERT: B 348 ARG cc_start: 0.7347 (OUTLIER) cc_final: 0.6868 (tmm-80) REVERT: B 349 THR cc_start: 0.8640 (m) cc_final: 0.8353 (m) REVERT: C 326 VAL cc_start: 0.9532 (t) cc_final: 0.8989 (p) REVERT: C 349 THR cc_start: 0.9105 (m) cc_final: 0.8798 (m) REVERT: D 182 GLU cc_start: 0.7382 (OUTLIER) cc_final: 0.6917 (tm-30) REVERT: D 225 GLU cc_start: 0.7894 (tm-30) cc_final: 0.7205 (tt0) REVERT: D 227 GLU cc_start: 0.7285 (tm-30) cc_final: 0.7047 (tt0) REVERT: D 255 LYS cc_start: 0.8672 (OUTLIER) cc_final: 0.8437 (tptm) REVERT: E 211 LEU cc_start: 0.8600 (mt) cc_final: 0.8359 (mm) REVERT: E 225 GLU cc_start: 0.7648 (tm-30) cc_final: 0.7368 (tt0) REVERT: E 344 ASP cc_start: 0.8071 (m-30) cc_final: 0.7741 (m-30) REVERT: F 338 ARG cc_start: 0.8058 (mtp180) cc_final: 0.7547 (mtm-85) REVERT: G 173 LEU cc_start: 0.8978 (tp) cc_final: 0.8702 (tp) REVERT: G 201 GLU cc_start: 0.6263 (tm-30) cc_final: 0.6031 (tm-30) REVERT: G 240 TYR cc_start: 0.8367 (m-80) cc_final: 0.7911 (m-10) REVERT: G 318 ASN cc_start: 0.8026 (m-40) cc_final: 0.7559 (m-40) REVERT: G 344 ASP cc_start: 0.7897 (m-30) cc_final: 0.7476 (m-30) REVERT: G 349 THR cc_start: 0.8729 (m) cc_final: 0.8514 (m) REVERT: H 175 SER cc_start: 0.8023 (t) cc_final: 0.7807 (t) REVERT: H 176 LEU cc_start: 0.8880 (mm) cc_final: 0.8622 (mm) REVERT: H 229 ASN cc_start: 0.8173 (t0) cc_final: 0.7747 (t0) REVERT: H 290 ASN cc_start: 0.7974 (t0) cc_final: 0.7748 (t0) REVERT: H 344 ASP cc_start: 0.7631 (m-30) cc_final: 0.7295 (m-30) REVERT: H 363 ASP cc_start: 0.7984 (p0) cc_final: 0.7762 (p0) REVERT: I 191 ASP cc_start: 0.8074 (p0) cc_final: 0.7865 (p0) REVERT: I 206 TRP cc_start: 0.9080 (t-100) cc_final: 0.8725 (t-100) REVERT: I 237 ASP cc_start: 0.7912 (t0) cc_final: 0.7620 (t0) REVERT: I 283 MET cc_start: 0.8541 (mtm) cc_final: 0.8064 (mtp) REVERT: I 290 ASN cc_start: 0.8760 (t0) cc_final: 0.8457 (t0) REVERT: J 237 ASP cc_start: 0.7907 (t0) cc_final: 0.7705 (t0) REVERT: J 271 GLU cc_start: 0.6918 (pm20) cc_final: 0.6627 (mp0) REVERT: K 229 ASN cc_start: 0.8781 (OUTLIER) cc_final: 0.8503 (t0) REVERT: K 237 ASP cc_start: 0.7809 (t0) cc_final: 0.7482 (t0) REVERT: K 347 TYR cc_start: 0.7949 (t80) cc_final: 0.7721 (t80) REVERT: L 175 SER cc_start: 0.7620 (t) cc_final: 0.7379 (t) REVERT: L 201 GLU cc_start: 0.5611 (tm-30) cc_final: 0.5185 (tm-30) REVERT: L 270 LYS cc_start: 0.8604 (tppp) cc_final: 0.8356 (tppp) REVERT: L 290 ASN cc_start: 0.8584 (t0) cc_final: 0.8254 (t0) REVERT: L 344 ASP cc_start: 0.7492 (m-30) cc_final: 0.7035 (m-30) REVERT: M 175 SER cc_start: 0.8884 (t) cc_final: 0.8658 (t) REVERT: M 201 GLU cc_start: 0.6560 (tm-30) cc_final: 0.6107 (tm-30) REVERT: M 228 GLU cc_start: 0.7579 (tp30) cc_final: 0.7223 (tp30) REVERT: M 344 ASP cc_start: 0.7633 (m-30) cc_final: 0.7201 (m-30) REVERT: N 191 ASP cc_start: 0.8109 (p0) cc_final: 0.7866 (p0) REVERT: N 215 ASP cc_start: 0.7620 (p0) cc_final: 0.7381 (p0) REVERT: N 296 ASP cc_start: 0.8358 (t0) cc_final: 0.8149 (t0) REVERT: N 333 ASP cc_start: 0.6264 (OUTLIER) cc_final: 0.5658 (t70) REVERT: N 349 THR cc_start: 0.8982 (m) cc_final: 0.8732 (m) REVERT: O 174 ASP cc_start: 0.7982 (p0) cc_final: 0.7727 (p0) REVERT: O 191 ASP cc_start: 0.8257 (p0) cc_final: 0.7830 (p0) REVERT: O 203 ASP cc_start: 0.8106 (m-30) cc_final: 0.7794 (m-30) REVERT: O 255 LYS cc_start: 0.8308 (ttmt) cc_final: 0.8023 (mtpt) REVERT: O 320 LYS cc_start: 0.8103 (ttpp) cc_final: 0.7901 (tttp) REVERT: O 333 ASP cc_start: 0.4994 (OUTLIER) cc_final: 0.4708 (t70) REVERT: O 347 TYR cc_start: 0.8428 (t80) cc_final: 0.8161 (t80) REVERT: O 360 GLU cc_start: 0.6908 (tt0) cc_final: 0.6694 (tt0) REVERT: P 182 GLU cc_start: 0.7154 (OUTLIER) cc_final: 0.6854 (tm-30) REVERT: P 287 ASP cc_start: 0.7827 (m-30) cc_final: 0.7621 (m-30) REVERT: P 333 ASP cc_start: 0.7248 (OUTLIER) cc_final: 0.7047 (t70) REVERT: Q 201 GLU cc_start: 0.6318 (tm-30) cc_final: 0.6100 (tm-30) REVERT: Q 206 TRP cc_start: 0.9101 (t-100) cc_final: 0.8895 (t-100) REVERT: Q 237 ASP cc_start: 0.8387 (t0) cc_final: 0.8154 (t0) REVERT: Q 245 TYR cc_start: 0.8683 (p90) cc_final: 0.8448 (p90) REVERT: Q 292 THR cc_start: 0.9367 (t) cc_final: 0.8984 (p) REVERT: Q 326 VAL cc_start: 0.9449 (t) cc_final: 0.8978 (m) REVERT: Q 344 ASP cc_start: 0.7480 (m-30) cc_final: 0.7251 (m-30) REVERT: Q 347 TYR cc_start: 0.8733 (t80) cc_final: 0.8473 (t80) REVERT: R 172 GLU cc_start: 0.6516 (tp30) cc_final: 0.6299 (tp30) REVERT: R 175 SER cc_start: 0.8116 (t) cc_final: 0.7804 (p) REVERT: R 236 LEU cc_start: 0.8988 (tp) cc_final: 0.8664 (mt) REVERT: R 237 ASP cc_start: 0.8100 (t0) cc_final: 0.7781 (t0) REVERT: R 337 LEU cc_start: 0.8419 (tp) cc_final: 0.7945 (tp) REVERT: R 344 ASP cc_start: 0.6671 (m-30) cc_final: 0.6365 (m-30) REVERT: S 201 GLU cc_start: 0.6546 (tm-30) cc_final: 0.6227 (tm-30) REVERT: S 205 LEU cc_start: 0.8989 (mt) cc_final: 0.8758 (mp) REVERT: S 222 VAL cc_start: 0.8827 (t) cc_final: 0.8318 (p) REVERT: S 225 GLU cc_start: 0.7096 (tm-30) cc_final: 0.6774 (tm-30) REVERT: S 228 GLU cc_start: 0.8141 (tp30) cc_final: 0.7835 (tp30) REVERT: S 266 THR cc_start: 0.8413 (p) cc_final: 0.8112 (t) REVERT: S 278 LYS cc_start: 0.8946 (mtmt) cc_final: 0.8492 (mtpt) REVERT: S 331 LEU cc_start: 0.7746 (mt) cc_final: 0.7519 (mt) REVERT: S 344 ASP cc_start: 0.7369 (m-30) cc_final: 0.7136 (m-30) REVERT: S 362 LYS cc_start: 0.8455 (ptpt) cc_final: 0.8195 (ptpt) REVERT: T 225 GLU cc_start: 0.6965 (tm-30) cc_final: 0.6521 (tm-30) REVERT: T 274 VAL cc_start: 0.8906 (OUTLIER) cc_final: 0.8706 (t) REVERT: T 344 ASP cc_start: 0.8009 (m-30) cc_final: 0.7568 (m-30) REVERT: U 191 ASP cc_start: 0.8357 (p0) cc_final: 0.7927 (p0) REVERT: U 341 GLN cc_start: 0.7994 (OUTLIER) cc_final: 0.7702 (mt0) REVERT: V 287 ASP cc_start: 0.7555 (m-30) cc_final: 0.7327 (m-30) REVERT: V 340 ARG cc_start: 0.8007 (ttp80) cc_final: 0.7646 (ttp80) REVERT: V 344 ASP cc_start: 0.7815 (m-30) cc_final: 0.7435 (m-30) REVERT: W 225 GLU cc_start: 0.7591 (tm-30) cc_final: 0.6726 (tt0) REVERT: W 344 ASP cc_start: 0.7692 (m-30) cc_final: 0.7384 (m-30) REVERT: X 184 PHE cc_start: 0.8856 (m-10) cc_final: 0.8646 (m-80) REVERT: X 201 GLU cc_start: 0.6159 (tm-30) cc_final: 0.5847 (tm-30) REVERT: X 205 LEU cc_start: 0.9144 (mt) cc_final: 0.8909 (mp) REVERT: X 229 ASN cc_start: 0.8697 (OUTLIER) cc_final: 0.8425 (t0) REVERT: X 237 ASP cc_start: 0.8016 (t0) cc_final: 0.7641 (t0) REVERT: X 239 TYR cc_start: 0.8850 (m-10) cc_final: 0.8347 (m-80) REVERT: X 247 ARG cc_start: 0.7776 (mtp85) cc_final: 0.7488 (mtp85) REVERT: X 273 GLU cc_start: 0.7089 (tt0) cc_final: 0.6671 (tt0) REVERT: X 296 ASP cc_start: 0.8740 (t0) cc_final: 0.8400 (t0) REVERT: X 344 ASP cc_start: 0.7520 (m-30) cc_final: 0.6831 (m-30) REVERT: Y 22 ASP cc_start: 0.7985 (p0) cc_final: 0.7700 (p0) REVERT: Y 190 ARG cc_start: 0.9260 (ptt-90) cc_final: 0.8941 (ptt-90) REVERT: Z 43 ASN cc_start: 0.8413 (t0) cc_final: 0.8008 (t0) REVERT: Z 82 ARG cc_start: 0.8682 (ptm160) cc_final: 0.8411 (ptm160) REVERT: Z 181 ASP cc_start: 0.7260 (t0) cc_final: 0.6952 (t0) REVERT: Z 187 LEU cc_start: 0.8640 (OUTLIER) cc_final: 0.8306 (pp) REVERT: a 56 TYR cc_start: 0.8550 (m-10) cc_final: 0.8169 (m-80) REVERT: a 73 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8706 (tptp) REVERT: a 82 ARG cc_start: 0.8806 (ptm160) cc_final: 0.8590 (ptm-80) REVERT: a 87 GLN cc_start: 0.8252 (mt0) cc_final: 0.8031 (mt0) REVERT: b 27 LEU cc_start: 0.9251 (mt) cc_final: 0.9012 (mt) REVERT: b 66 THR cc_start: 0.9184 (m) cc_final: 0.8757 (p) REVERT: b 73 LYS cc_start: 0.8121 (tttp) cc_final: 0.7854 (tttm) REVERT: b 87 GLN cc_start: 0.8133 (mt0) cc_final: 0.7758 (mt0) REVERT: b 181 ASP cc_start: 0.8021 (t0) cc_final: 0.7327 (t0) REVERT: c 25 LYS cc_start: 0.8864 (ptpt) cc_final: 0.8465 (ptpp) REVERT: c 45 GLU cc_start: 0.7318 (tt0) cc_final: 0.7080 (tt0) REVERT: c 135 ASP cc_start: 0.6495 (OUTLIER) cc_final: 0.6238 (m-30) REVERT: c 156 ARG cc_start: 0.8835 (OUTLIER) cc_final: 0.8379 (ptp-170) REVERT: c 181 ASP cc_start: 0.8095 (t0) cc_final: 0.7338 (t0) REVERT: d 71 TRP cc_start: 0.8735 (m100) cc_final: 0.8403 (m100) REVERT: d 72 ILE cc_start: 0.8924 (mm) cc_final: 0.8579 (mt) REVERT: d 73 LYS cc_start: 0.8696 (tttp) cc_final: 0.8425 (tttt) REVERT: e 149 SER cc_start: 0.8864 (p) cc_final: 0.8644 (p) REVERT: e 156 ARG cc_start: 0.8735 (ptp-110) cc_final: 0.8454 (ptp-170) REVERT: e 177 ASP cc_start: 0.7780 (p0) cc_final: 0.7360 (p0) REVERT: f 22 ASP cc_start: 0.7637 (p0) cc_final: 0.7111 (p0) REVERT: f 43 ASN cc_start: 0.8885 (t0) cc_final: 0.8660 (t0) REVERT: f 70 TYR cc_start: 0.9095 (t80) cc_final: 0.8844 (t80) REVERT: f 72 ILE cc_start: 0.9008 (mm) cc_final: 0.8772 (mt) REVERT: f 181 ASP cc_start: 0.6960 (t0) cc_final: 0.6578 (t0) REVERT: g 22 ASP cc_start: 0.7494 (p0) cc_final: 0.7190 (p0) REVERT: g 70 TYR cc_start: 0.9092 (t80) cc_final: 0.8884 (t80) REVERT: g 144 LYS cc_start: 0.8184 (mtmt) cc_final: 0.7927 (mtmt) REVERT: h 22 ASP cc_start: 0.7499 (p0) cc_final: 0.7019 (p0) REVERT: h 106 TYR cc_start: 0.8075 (m-10) cc_final: 0.7666 (m-80) REVERT: h 177 ASP cc_start: 0.8304 (p0) cc_final: 0.7675 (p0) REVERT: h 181 ASP cc_start: 0.7267 (t0) cc_final: 0.6912 (t0) REVERT: i 72 ILE cc_start: 0.9290 (mm) cc_final: 0.8780 (mt) REVERT: i 130 ILE cc_start: 0.8736 (mm) cc_final: 0.8307 (mm) REVERT: i 148 LEU cc_start: 0.8789 (mp) cc_final: 0.8416 (mt) REVERT: i 169 ARG cc_start: 0.8301 (tpt170) cc_final: 0.7772 (tpt-90) REVERT: i 177 ASP cc_start: 0.7597 (p0) cc_final: 0.7203 (p0) REVERT: i 181 ASP cc_start: 0.6897 (t0) cc_final: 0.6342 (t0) REVERT: j 166 ASP cc_start: 0.7734 (m-30) cc_final: 0.7402 (m-30) REVERT: j 177 ASP cc_start: 0.8156 (p0) cc_final: 0.7544 (p0) REVERT: k 97 SER cc_start: 0.8442 (p) cc_final: 0.8204 (t) REVERT: k 101 GLU cc_start: 0.7489 (mt-10) cc_final: 0.7089 (mt-10) REVERT: k 200 THR cc_start: 0.8303 (p) cc_final: 0.8083 (p) REVERT: l 43 ASN cc_start: 0.9198 (t0) cc_final: 0.8366 (t0) REVERT: l 70 TYR cc_start: 0.9016 (t80) cc_final: 0.8796 (t80) REVERT: l 135 ASP cc_start: 0.7304 (OUTLIER) cc_final: 0.6974 (m-30) REVERT: l 155 GLU cc_start: 0.8162 (tp30) cc_final: 0.7944 (tp30) REVERT: m 27 LEU cc_start: 0.9111 (mt) cc_final: 0.8817 (mt) REVERT: m 40 GLN cc_start: 0.7795 (mt0) cc_final: 0.7594 (mt0) REVERT: m 70 TYR cc_start: 0.9100 (t80) cc_final: 0.8664 (t80) REVERT: m 132 TYR cc_start: 0.8921 (m-80) cc_final: 0.8605 (m-10) REVERT: m 177 ASP cc_start: 0.7969 (p0) cc_final: 0.7756 (p0) REVERT: m 180 TYR cc_start: 0.9232 (m-80) cc_final: 0.8832 (m-80) REVERT: n 64 ASP cc_start: 0.7969 (m-30) cc_final: 0.7757 (m-30) REVERT: n 123 VAL cc_start: 0.9179 (t) cc_final: 0.8967 (t) REVERT: n 132 TYR cc_start: 0.8823 (m-80) cc_final: 0.8358 (m-80) REVERT: n 177 ASP cc_start: 0.7967 (p0) cc_final: 0.7597 (p0) REVERT: n 181 ASP cc_start: 0.7294 (t0) cc_final: 0.6772 (t0) REVERT: n 183 ILE cc_start: 0.8923 (mt) cc_final: 0.8718 (mt) REVERT: o 64 ASP cc_start: 0.8109 (m-30) cc_final: 0.7811 (m-30) REVERT: o 155 GLU cc_start: 0.8036 (tp30) cc_final: 0.7767 (tp30) REVERT: o 177 ASP cc_start: 0.8652 (p0) cc_final: 0.7841 (p0) REVERT: o 181 ASP cc_start: 0.7750 (t0) cc_final: 0.7349 (t0) REVERT: p 56 TYR cc_start: 0.7924 (m-10) cc_final: 0.6954 (m-80) REVERT: p 88 MET cc_start: 0.7402 (mtp) cc_final: 0.7052 (mtp) REVERT: p 109 ILE cc_start: 0.8450 (mt) cc_final: 0.8221 (mt) REVERT: p 124 LEU cc_start: 0.8746 (mp) cc_final: 0.8308 (mp) REVERT: p 156 ARG cc_start: 0.8302 (ptp-110) cc_final: 0.8018 (ptp-110) REVERT: q 130 ILE cc_start: 0.9158 (OUTLIER) cc_final: 0.8718 (mm) REVERT: q 148 LEU cc_start: 0.9029 (mp) cc_final: 0.8761 (mt) REVERT: q 177 ASP cc_start: 0.8722 (p0) cc_final: 0.7993 (p0) REVERT: r 22 ASP cc_start: 0.7611 (p0) cc_final: 0.7392 (p0) REVERT: r 43 ASN cc_start: 0.8767 (t0) cc_final: 0.8343 (t0) REVERT: r 64 ASP cc_start: 0.7880 (m-30) cc_final: 0.7599 (m-30) REVERT: r 148 LEU cc_start: 0.8943 (mp) cc_final: 0.8730 (mt) REVERT: r 155 GLU cc_start: 0.7824 (tp30) cc_final: 0.7214 (tp30) REVERT: s 115 GLN cc_start: 0.8832 (mm-40) cc_final: 0.8552 (mm-40) REVERT: s 162 HIS cc_start: 0.7567 (m-70) cc_final: 0.7267 (m-70) REVERT: t 130 ILE cc_start: 0.8388 (mt) cc_final: 0.8182 (mt) REVERT: t 177 ASP cc_start: 0.8523 (p0) cc_final: 0.8019 (p0) REVERT: u 22 ASP cc_start: 0.7053 (p0) cc_final: 0.6764 (p0) REVERT: u 58 ILE cc_start: 0.8831 (mt) cc_final: 0.8462 (mt) REVERT: u 66 THR cc_start: 0.9104 (m) cc_final: 0.8728 (p) REVERT: u 80 ARG cc_start: 0.7902 (ptp-110) cc_final: 0.7594 (mtm-85) REVERT: u 151 LEU cc_start: 0.8742 (mp) cc_final: 0.8469 (mp) REVERT: v 22 ASP cc_start: 0.7624 (p0) cc_final: 0.7342 (p0) REVERT: v 31 GLN cc_start: 0.8145 (mt0) cc_final: 0.7936 (mt0) REVERT: v 34 GLU cc_start: 0.7415 (tm-30) cc_final: 0.7042 (tt0) REVERT: v 82 ARG cc_start: 0.7919 (ptm160) cc_final: 0.7700 (ptm160) REVERT: v 115 GLN cc_start: 0.8687 (mm-40) cc_final: 0.8404 (mm-40) outliers start: 260 outliers final: 148 residues processed: 2780 average time/residue: 0.7385 time to fit residues: 3494.2191 Evaluate side-chains 2466 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 165 poor density : 2301 time to evaluate : 6.399 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 217 ASP Chi-restraints excluded: chain A residue 219 ASN Chi-restraints excluded: chain A residue 292 THR Chi-restraints excluded: chain A residue 319 HIS Chi-restraints excluded: chain A residue 348 ARG Chi-restraints excluded: chain B residue 348 ARG Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain D residue 182 GLU Chi-restraints excluded: chain D residue 255 LYS Chi-restraints excluded: chain D residue 270 LYS Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain E residue 334 VAL Chi-restraints excluded: chain F residue 181 LYS Chi-restraints excluded: chain F residue 193 MET Chi-restraints excluded: chain F residue 252 GLU Chi-restraints excluded: chain F residue 319 HIS Chi-restraints excluded: chain F residue 323 VAL Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 232 ILE Chi-restraints excluded: chain G residue 323 VAL Chi-restraints excluded: chain G residue 348 ARG Chi-restraints excluded: chain H residue 252 GLU Chi-restraints excluded: chain H residue 274 VAL Chi-restraints excluded: chain I residue 182 GLU Chi-restraints excluded: chain I residue 288 SER Chi-restraints excluded: chain J residue 232 ILE Chi-restraints excluded: chain J residue 252 GLU Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 252 GLU Chi-restraints excluded: chain K residue 293 LEU Chi-restraints excluded: chain L residue 323 VAL Chi-restraints excluded: chain L residue 341 GLN Chi-restraints excluded: chain M residue 186 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 229 ASN Chi-restraints excluded: chain M residue 323 VAL Chi-restraints excluded: chain N residue 319 HIS Chi-restraints excluded: chain N residue 333 ASP Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain O residue 333 ASP Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain O residue 356 GLN Chi-restraints excluded: chain P residue 182 GLU Chi-restraints excluded: chain P residue 232 ILE Chi-restraints excluded: chain P residue 274 VAL Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 333 ASP Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain Q residue 232 ILE Chi-restraints excluded: chain Q residue 334 VAL Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain R residue 232 ILE Chi-restraints excluded: chain R residue 295 ASP Chi-restraints excluded: chain R residue 326 VAL Chi-restraints excluded: chain R residue 328 GLN Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain T residue 323 VAL Chi-restraints excluded: chain U residue 293 LEU Chi-restraints excluded: chain U residue 297 VAL Chi-restraints excluded: chain U residue 315 SER Chi-restraints excluded: chain U residue 341 GLN Chi-restraints excluded: chain U residue 356 GLN Chi-restraints excluded: chain V residue 199 GLN Chi-restraints excluded: chain V residue 255 LYS Chi-restraints excluded: chain V residue 319 HIS Chi-restraints excluded: chain W residue 194 LEU Chi-restraints excluded: chain W residue 319 HIS Chi-restraints excluded: chain X residue 193 MET Chi-restraints excluded: chain X residue 229 ASN Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain X residue 252 GLU Chi-restraints excluded: chain X residue 255 LYS Chi-restraints excluded: chain X residue 268 SER Chi-restraints excluded: chain X residue 336 ILE Chi-restraints excluded: chain X residue 349 THR Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Z residue 173 ASN Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain Z residue 187 LEU Chi-restraints excluded: chain a residue 73 LYS Chi-restraints excluded: chain a residue 88 MET Chi-restraints excluded: chain a residue 128 VAL Chi-restraints excluded: chain b residue 131 SER Chi-restraints excluded: chain b residue 185 VAL Chi-restraints excluded: chain c residue 36 ILE Chi-restraints excluded: chain c residue 83 VAL Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 135 ASP Chi-restraints excluded: chain c residue 156 ARG Chi-restraints excluded: chain c residue 185 VAL Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 88 MET Chi-restraints excluded: chain d residue 114 GLU Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain e residue 97 SER Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 187 LEU Chi-restraints excluded: chain e residue 196 GLN Chi-restraints excluded: chain f residue 83 VAL Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 134 ILE Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain f residue 196 GLN Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 109 ILE Chi-restraints excluded: chain g residue 185 VAL Chi-restraints excluded: chain g residue 187 LEU Chi-restraints excluded: chain h residue 83 VAL Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 135 ASP Chi-restraints excluded: chain h residue 185 VAL Chi-restraints excluded: chain h residue 202 VAL Chi-restraints excluded: chain i residue 38 VAL Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 111 GLN Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 185 VAL Chi-restraints excluded: chain j residue 58 ILE Chi-restraints excluded: chain j residue 114 GLU Chi-restraints excluded: chain j residue 120 MET Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain l residue 114 GLU Chi-restraints excluded: chain l residue 135 ASP Chi-restraints excluded: chain l residue 202 VAL Chi-restraints excluded: chain m residue 44 ILE Chi-restraints excluded: chain m residue 118 GLN Chi-restraints excluded: chain m residue 163 GLN Chi-restraints excluded: chain n residue 44 ILE Chi-restraints excluded: chain n residue 135 ASP Chi-restraints excluded: chain n residue 202 VAL Chi-restraints excluded: chain o residue 114 GLU Chi-restraints excluded: chain o residue 135 ASP Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain p residue 38 VAL Chi-restraints excluded: chain p residue 83 VAL Chi-restraints excluded: chain p residue 114 GLU Chi-restraints excluded: chain p residue 135 ASP Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain q residue 43 ASN Chi-restraints excluded: chain q residue 120 MET Chi-restraints excluded: chain q residue 130 ILE Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain q residue 195 LEU Chi-restraints excluded: chain q residue 196 GLN Chi-restraints excluded: chain r residue 74 THR Chi-restraints excluded: chain r residue 135 ASP Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain s residue 135 ASP Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 76 GLN Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain u residue 109 ILE Chi-restraints excluded: chain u residue 135 ASP Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain v residue 114 GLU Chi-restraints excluded: chain v residue 135 ASP Chi-restraints excluded: chain v residue 185 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 448 optimal weight: 4.9990 chunk 250 optimal weight: 0.8980 chunk 671 optimal weight: 5.9990 chunk 549 optimal weight: 4.9990 chunk 222 optimal weight: 3.9990 chunk 807 optimal weight: 3.9990 chunk 872 optimal weight: 4.9990 chunk 719 optimal weight: 0.7980 chunk 801 optimal weight: 1.9990 chunk 275 optimal weight: 4.9990 chunk 648 optimal weight: 5.9990 overall best weight: 2.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 219 ASN A 229 ASN B 229 ASN B 341 GLN C 219 ASN E 229 ASN E 263 GLN E 341 GLN F 229 ASN F 309 GLN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 318 ASN K 229 ASN L 219 ASN L 229 ASN ** M 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 318 ASN Q 318 ASN T 309 GLN T 341 GLN T 356 GLN Y 29 GLN Y 43 ASN Z 87 GLN Z 173 ASN Z 194 GLN a 194 GLN b 42 HIS c 29 GLN c 162 HIS c 163 GLN d 40 GLN d 111 GLN d 196 GLN e 76 GLN e 118 GLN e 182 ASN e 194 GLN g 87 GLN h 173 ASN i 115 GLN i 194 GLN j 29 GLN j 43 ASN j 115 GLN ** k 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 162 HIS m 29 GLN m 42 HIS m 111 GLN m 194 GLN n 29 GLN n 42 HIS n 87 GLN n 196 GLN o 29 GLN o 115 GLN p 87 GLN p 163 GLN ** p 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 163 GLN s 40 GLN s 163 GLN t 42 HIS u 115 GLN v 87 GLN Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8261 moved from start: 0.4019 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.067 74160 Z= 0.421 Angle : 0.669 8.424 100392 Z= 0.350 Chirality : 0.048 0.183 10944 Planarity : 0.004 0.043 13200 Dihedral : 5.187 56.847 10167 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 5.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 5.34 % Allowed : 15.81 % Favored : 78.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.17 (0.08), residues: 8976 helix: -1.88 (0.08), residues: 3144 sheet: -0.83 (0.11), residues: 2328 loop : -1.18 (0.10), residues: 3504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP V 206 HIS 0.010 0.002 HIS t 42 PHE 0.034 0.003 PHE P 357 TYR 0.034 0.002 TYR O 246 ARG 0.011 0.001 ARG D 213 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2944 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 413 poor density : 2531 time to evaluate : 6.462 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 346 TYR cc_start: 0.8901 (t80) cc_final: 0.8614 (t80) REVERT: B 184 PHE cc_start: 0.9071 (m-10) cc_final: 0.8724 (m-80) REVERT: B 228 GLU cc_start: 0.7308 (tp30) cc_final: 0.6979 (mm-30) REVERT: B 345 SER cc_start: 0.8828 (p) cc_final: 0.8513 (t) REVERT: C 227 GLU cc_start: 0.6809 (tm-30) cc_final: 0.6423 (tm-30) REVERT: C 261 SER cc_start: 0.8547 (t) cc_final: 0.8319 (t) REVERT: D 174 ASP cc_start: 0.7882 (p0) cc_final: 0.7433 (p0) REVERT: D 182 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.7170 (tm-30) REVERT: D 191 ASP cc_start: 0.9023 (p0) cc_final: 0.8733 (p0) REVERT: D 225 GLU cc_start: 0.8161 (tm-30) cc_final: 0.7594 (tt0) REVERT: D 237 ASP cc_start: 0.8796 (t0) cc_final: 0.8441 (t0) REVERT: D 326 VAL cc_start: 0.9533 (t) cc_final: 0.9037 (p) REVERT: D 344 ASP cc_start: 0.7134 (m-30) cc_final: 0.6679 (m-30) REVERT: E 227 GLU cc_start: 0.7402 (tm-30) cc_final: 0.7129 (tm-30) REVERT: E 326 VAL cc_start: 0.9695 (t) cc_final: 0.9109 (m) REVERT: E 344 ASP cc_start: 0.8229 (m-30) cc_final: 0.7968 (m-30) REVERT: F 180 GLU cc_start: 0.7989 (pm20) cc_final: 0.7784 (pm20) REVERT: F 201 GLU cc_start: 0.6966 (tm-30) cc_final: 0.6710 (tm-30) REVERT: F 223 ILE cc_start: 0.9391 (pp) cc_final: 0.9151 (pt) REVERT: F 227 GLU cc_start: 0.7119 (tm-30) cc_final: 0.6912 (tm-30) REVERT: F 239 TYR cc_start: 0.9075 (m-10) cc_final: 0.8338 (m-10) REVERT: G 201 GLU cc_start: 0.6659 (tm-30) cc_final: 0.6421 (tm-30) REVERT: G 240 TYR cc_start: 0.8699 (m-80) cc_final: 0.8272 (m-10) REVERT: G 318 ASN cc_start: 0.8575 (m-40) cc_final: 0.8236 (m-40) REVERT: H 175 SER cc_start: 0.8198 (t) cc_final: 0.7997 (t) REVERT: H 176 LEU cc_start: 0.8881 (mm) cc_final: 0.8638 (mm) REVERT: H 294 MET cc_start: 0.7335 (mtp) cc_final: 0.7110 (mtp) REVERT: H 344 ASP cc_start: 0.7780 (m-30) cc_final: 0.7422 (m-30) REVERT: H 355 VAL cc_start: 0.8715 (OUTLIER) cc_final: 0.8434 (p) REVERT: I 200 ASN cc_start: 0.8094 (p0) cc_final: 0.7842 (p0) REVERT: I 205 LEU cc_start: 0.9030 (mt) cc_final: 0.8565 (mp) REVERT: I 236 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8493 (mp) REVERT: I 283 MET cc_start: 0.8660 (mtm) cc_final: 0.8334 (mtp) REVERT: J 200 ASN cc_start: 0.8648 (p0) cc_final: 0.8431 (p0) REVERT: J 216 TYR cc_start: 0.9020 (t80) cc_final: 0.8485 (t80) REVERT: J 237 ASP cc_start: 0.7992 (t0) cc_final: 0.7625 (t0) REVERT: K 227 GLU cc_start: 0.7418 (OUTLIER) cc_final: 0.7217 (tm-30) REVERT: K 237 ASP cc_start: 0.7896 (t0) cc_final: 0.7679 (t0) REVERT: K 307 LEU cc_start: 0.8228 (tp) cc_final: 0.8027 (mt) REVERT: K 314 TYR cc_start: 0.8722 (p90) cc_final: 0.8475 (p90) REVERT: L 175 SER cc_start: 0.7664 (t) cc_final: 0.7299 (t) REVERT: L 201 GLU cc_start: 0.6488 (tm-30) cc_final: 0.5922 (tm-30) REVERT: L 237 ASP cc_start: 0.7643 (t0) cc_final: 0.7397 (t0) REVERT: L 340 ARG cc_start: 0.8216 (ttm170) cc_final: 0.7982 (ttm170) REVERT: L 344 ASP cc_start: 0.7370 (m-30) cc_final: 0.6852 (m-30) REVERT: M 201 GLU cc_start: 0.6771 (tm-30) cc_final: 0.6226 (tm-30) REVERT: M 225 GLU cc_start: 0.7344 (tm-30) cc_final: 0.7033 (tm-30) REVERT: M 234 ILE cc_start: 0.9389 (mm) cc_final: 0.9137 (mm) REVERT: M 347 TYR cc_start: 0.8064 (t80) cc_final: 0.7771 (t80) REVERT: N 191 ASP cc_start: 0.8111 (p0) cc_final: 0.7873 (p0) REVERT: N 222 VAL cc_start: 0.8893 (t) cc_final: 0.8547 (p) REVERT: N 266 THR cc_start: 0.8030 (p) cc_final: 0.7714 (m) REVERT: N 296 ASP cc_start: 0.8171 (t0) cc_final: 0.7913 (t0) REVERT: N 348 ARG cc_start: 0.7930 (ttp80) cc_final: 0.7529 (ttp80) REVERT: O 174 ASP cc_start: 0.7848 (p0) cc_final: 0.7528 (p0) REVERT: O 191 ASP cc_start: 0.8407 (p0) cc_final: 0.7917 (p0) REVERT: O 255 LYS cc_start: 0.8388 (ttmt) cc_final: 0.8025 (mtpt) REVERT: O 278 LYS cc_start: 0.9063 (mtmt) cc_final: 0.8787 (mtmt) REVERT: O 326 VAL cc_start: 0.9559 (t) cc_final: 0.9092 (m) REVERT: O 347 TYR cc_start: 0.8454 (t80) cc_final: 0.8224 (t80) REVERT: O 360 GLU cc_start: 0.7291 (tt0) cc_final: 0.6977 (tt0) REVERT: O 362 LYS cc_start: 0.8594 (ptpt) cc_final: 0.8041 (ptpt) REVERT: P 182 GLU cc_start: 0.7112 (OUTLIER) cc_final: 0.6781 (tm-30) REVERT: P 191 ASP cc_start: 0.8830 (p0) cc_final: 0.8402 (p0) REVERT: P 228 GLU cc_start: 0.8402 (tp30) cc_final: 0.8191 (tp30) REVERT: P 282 LEU cc_start: 0.9414 (tp) cc_final: 0.9213 (tp) REVERT: P 293 LEU cc_start: 0.9216 (OUTLIER) cc_final: 0.9003 (mt) REVERT: Q 211 LEU cc_start: 0.8930 (mt) cc_final: 0.8645 (mt) REVERT: Q 225 GLU cc_start: 0.8029 (tm-30) cc_final: 0.7583 (tt0) REVERT: Q 326 VAL cc_start: 0.9652 (t) cc_final: 0.9328 (m) REVERT: Q 336 ILE cc_start: 0.8607 (pt) cc_final: 0.8403 (pt) REVERT: R 176 LEU cc_start: 0.8970 (mm) cc_final: 0.8713 (mt) REVERT: R 236 LEU cc_start: 0.9106 (tp) cc_final: 0.8850 (mt) REVERT: R 237 ASP cc_start: 0.8270 (t0) cc_final: 0.8056 (t0) REVERT: R 344 ASP cc_start: 0.6809 (m-30) cc_final: 0.6578 (m-30) REVERT: R 348 ARG cc_start: 0.8589 (ttp80) cc_final: 0.8381 (ttp80) REVERT: S 201 GLU cc_start: 0.6958 (tm-30) cc_final: 0.6348 (tm-30) REVERT: S 225 GLU cc_start: 0.7266 (tm-30) cc_final: 0.6930 (tm-30) REVERT: S 228 GLU cc_start: 0.8040 (tp30) cc_final: 0.7833 (tp30) REVERT: S 355 VAL cc_start: 0.8854 (OUTLIER) cc_final: 0.8639 (p) REVERT: S 357 PHE cc_start: 0.9314 (m-80) cc_final: 0.9044 (m-80) REVERT: T 201 GLU cc_start: 0.6246 (tm-30) cc_final: 0.5804 (tm-30) REVERT: U 191 ASP cc_start: 0.8605 (p0) cc_final: 0.8159 (p0) REVERT: U 296 ASP cc_start: 0.8081 (t0) cc_final: 0.7728 (t0) REVERT: U 326 VAL cc_start: 0.9183 (t) cc_final: 0.8824 (p) REVERT: U 341 GLN cc_start: 0.8194 (OUTLIER) cc_final: 0.7841 (mt0) REVERT: V 282 LEU cc_start: 0.9164 (tt) cc_final: 0.8941 (tp) REVERT: V 287 ASP cc_start: 0.7642 (m-30) cc_final: 0.7426 (m-30) REVERT: V 344 ASP cc_start: 0.7635 (m-30) cc_final: 0.7207 (m-30) REVERT: W 225 GLU cc_start: 0.7804 (tm-30) cc_final: 0.6861 (tt0) REVERT: W 252 GLU cc_start: 0.7664 (pt0) cc_final: 0.7369 (pt0) REVERT: W 294 MET cc_start: 0.7960 (mtp) cc_final: 0.7721 (mtp) REVERT: W 344 ASP cc_start: 0.7396 (m-30) cc_final: 0.7141 (m-30) REVERT: X 184 PHE cc_start: 0.8823 (m-10) cc_final: 0.8602 (m-80) REVERT: X 201 GLU cc_start: 0.6434 (tm-30) cc_final: 0.6140 (tm-30) REVERT: X 205 LEU cc_start: 0.9192 (mt) cc_final: 0.8802 (mp) REVERT: X 229 ASN cc_start: 0.8867 (t0) cc_final: 0.8627 (t0) REVERT: X 266 THR cc_start: 0.7769 (p) cc_final: 0.7307 (m) REVERT: X 296 ASP cc_start: 0.8639 (t0) cc_final: 0.8414 (t0) REVERT: Y 22 ASP cc_start: 0.7893 (p0) cc_final: 0.7541 (p0) REVERT: Y 82 ARG cc_start: 0.8484 (ptm160) cc_final: 0.8149 (ptm-80) REVERT: Y 112 ARG cc_start: 0.8809 (ttt90) cc_final: 0.8253 (ttt-90) REVERT: Z 168 LYS cc_start: 0.8759 (tttt) cc_final: 0.8075 (mtpp) REVERT: Z 181 ASP cc_start: 0.7938 (t0) cc_final: 0.7461 (t0) REVERT: a 64 ASP cc_start: 0.8142 (m-30) cc_final: 0.7825 (m-30) REVERT: a 87 GLN cc_start: 0.8087 (mt0) cc_final: 0.7855 (mt0) REVERT: b 66 THR cc_start: 0.9349 (m) cc_final: 0.9007 (p) REVERT: b 73 LYS cc_start: 0.8474 (tttp) cc_final: 0.8079 (tttm) REVERT: b 83 VAL cc_start: 0.9332 (OUTLIER) cc_final: 0.9127 (m) REVERT: b 87 GLN cc_start: 0.8470 (mt0) cc_final: 0.8104 (mt0) REVERT: b 168 LYS cc_start: 0.9262 (tttt) cc_final: 0.8974 (ttmt) REVERT: b 177 ASP cc_start: 0.8426 (p0) cc_final: 0.8178 (p0) REVERT: b 181 ASP cc_start: 0.7902 (t0) cc_final: 0.7262 (t0) REVERT: b 192 ASP cc_start: 0.8149 (t0) cc_final: 0.7919 (t0) REVERT: c 22 ASP cc_start: 0.8011 (p0) cc_final: 0.7381 (p0) REVERT: c 25 LYS cc_start: 0.8866 (ptpt) cc_final: 0.8534 (ptpp) REVERT: c 177 ASP cc_start: 0.8376 (p0) cc_final: 0.7980 (p0) REVERT: c 181 ASP cc_start: 0.8194 (t0) cc_final: 0.7643 (t0) REVERT: d 22 ASP cc_start: 0.7489 (p0) cc_final: 0.7269 (p0) REVERT: d 27 LEU cc_start: 0.9213 (mt) cc_final: 0.8833 (mt) REVERT: d 34 GLU cc_start: 0.7804 (tm-30) cc_final: 0.7576 (tt0) REVERT: d 73 LYS cc_start: 0.8830 (tttp) cc_final: 0.8604 (tttm) REVERT: d 101 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7347 (mt-10) REVERT: d 106 TYR cc_start: 0.8928 (m-80) cc_final: 0.8693 (m-80) REVERT: d 132 TYR cc_start: 0.9120 (m-80) cc_final: 0.8819 (m-80) REVERT: e 155 GLU cc_start: 0.7043 (tp30) cc_final: 0.6615 (tp30) REVERT: e 156 ARG cc_start: 0.8815 (ptp-110) cc_final: 0.8478 (ptp-170) REVERT: e 177 ASP cc_start: 0.7745 (p0) cc_final: 0.7295 (p0) REVERT: f 43 ASN cc_start: 0.9122 (t0) cc_final: 0.8892 (t0) REVERT: f 160 LEU cc_start: 0.7982 (OUTLIER) cc_final: 0.7691 (pp) REVERT: f 177 ASP cc_start: 0.8146 (p0) cc_final: 0.7837 (p0) REVERT: f 181 ASP cc_start: 0.7072 (t0) cc_final: 0.6626 (t0) REVERT: g 70 TYR cc_start: 0.9121 (t80) cc_final: 0.8904 (t80) REVERT: g 144 LYS cc_start: 0.8437 (mtmt) cc_final: 0.8211 (mtmt) REVERT: g 169 ARG cc_start: 0.8694 (tpt170) cc_final: 0.8318 (tpp80) REVERT: g 177 ASP cc_start: 0.8237 (p0) cc_final: 0.7913 (p0) REVERT: h 22 ASP cc_start: 0.7491 (p0) cc_final: 0.7134 (p0) REVERT: h 106 TYR cc_start: 0.8757 (m-10) cc_final: 0.8058 (m-80) REVERT: h 156 ARG cc_start: 0.8499 (ptp-110) cc_final: 0.7928 (ptm160) REVERT: h 177 ASP cc_start: 0.8295 (p0) cc_final: 0.7828 (p0) REVERT: h 181 ASP cc_start: 0.7224 (t0) cc_final: 0.6744 (t0) REVERT: i 20 ASP cc_start: 0.8403 (p0) cc_final: 0.8051 (p0) REVERT: i 160 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.8061 (pp) REVERT: i 177 ASP cc_start: 0.8026 (p0) cc_final: 0.7547 (p0) REVERT: i 181 ASP cc_start: 0.6880 (t0) cc_final: 0.6280 (t0) REVERT: j 166 ASP cc_start: 0.7407 (m-30) cc_final: 0.6647 (m-30) REVERT: j 177 ASP cc_start: 0.8360 (p0) cc_final: 0.7872 (p0) REVERT: k 144 LYS cc_start: 0.8352 (mtpp) cc_final: 0.8127 (mtpp) REVERT: l 21 LYS cc_start: 0.8120 (mtpp) cc_final: 0.7719 (mttm) REVERT: l 34 GLU cc_start: 0.8051 (tm-30) cc_final: 0.7612 (tm-30) REVERT: l 43 ASN cc_start: 0.9202 (t0) cc_final: 0.8387 (t0) REVERT: l 76 GLN cc_start: 0.8714 (mt0) cc_final: 0.8420 (mt0) REVERT: l 156 ARG cc_start: 0.8881 (ptp-110) cc_final: 0.8637 (ptp-170) REVERT: l 168 LYS cc_start: 0.8926 (tttt) cc_final: 0.8514 (tttt) REVERT: m 40 GLN cc_start: 0.8152 (mt0) cc_final: 0.7887 (mt0) REVERT: m 70 TYR cc_start: 0.9153 (t80) cc_final: 0.8852 (t80) REVERT: m 155 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.7559 (tt0) REVERT: n 41 MET cc_start: 0.8826 (ttp) cc_final: 0.8511 (mtp) REVERT: n 62 GLU cc_start: 0.8207 (tp30) cc_final: 0.7996 (tp30) REVERT: n 130 ILE cc_start: 0.9131 (mm) cc_final: 0.8885 (mt) REVERT: n 168 LYS cc_start: 0.9142 (tttt) cc_final: 0.8734 (tttp) REVERT: n 177 ASP cc_start: 0.8409 (p0) cc_final: 0.7984 (p0) REVERT: n 181 ASP cc_start: 0.7651 (t0) cc_final: 0.7046 (t0) REVERT: o 64 ASP cc_start: 0.8425 (m-30) cc_final: 0.8065 (m-30) REVERT: o 66 THR cc_start: 0.8778 (m) cc_final: 0.8262 (p) REVERT: o 106 TYR cc_start: 0.8989 (m-10) cc_final: 0.8554 (m-10) REVERT: o 155 GLU cc_start: 0.8056 (tp30) cc_final: 0.7831 (tp30) REVERT: o 177 ASP cc_start: 0.8668 (p0) cc_final: 0.8001 (p0) REVERT: o 181 ASP cc_start: 0.8082 (t0) cc_final: 0.7609 (t0) REVERT: p 29 GLN cc_start: 0.8264 (tt0) cc_final: 0.7802 (tt0) REVERT: p 72 ILE cc_start: 0.9406 (mm) cc_final: 0.9168 (mm) REVERT: p 124 LEU cc_start: 0.8967 (mp) cc_final: 0.8734 (mp) REVERT: p 130 ILE cc_start: 0.9075 (mm) cc_final: 0.8717 (mt) REVERT: p 156 ARG cc_start: 0.8541 (ptp-110) cc_final: 0.8223 (ptp-110) REVERT: p 160 LEU cc_start: 0.8675 (OUTLIER) cc_final: 0.8322 (pp) REVERT: q 40 GLN cc_start: 0.7947 (mt0) cc_final: 0.7715 (mt0) REVERT: q 115 GLN cc_start: 0.8643 (mm-40) cc_final: 0.8342 (mm110) REVERT: q 130 ILE cc_start: 0.9096 (OUTLIER) cc_final: 0.8789 (mm) REVERT: q 148 LEU cc_start: 0.9159 (mp) cc_final: 0.8874 (mt) REVERT: q 155 GLU cc_start: 0.7885 (tp30) cc_final: 0.7590 (tp30) REVERT: q 156 ARG cc_start: 0.8627 (ptp-110) cc_final: 0.8237 (ptm160) REVERT: q 177 ASP cc_start: 0.8569 (p0) cc_final: 0.7758 (p0) REVERT: r 22 ASP cc_start: 0.7773 (p0) cc_final: 0.7504 (p0) REVERT: r 29 GLN cc_start: 0.7840 (tt0) cc_final: 0.7625 (tt0) REVERT: r 43 ASN cc_start: 0.9150 (t0) cc_final: 0.8367 (t0) REVERT: r 82 ARG cc_start: 0.8838 (ptm160) cc_final: 0.8472 (ptm160) REVERT: r 106 TYR cc_start: 0.9237 (m-10) cc_final: 0.8941 (m-10) REVERT: r 148 LEU cc_start: 0.9188 (mp) cc_final: 0.8943 (mt) REVERT: r 155 GLU cc_start: 0.7948 (tp30) cc_final: 0.7246 (tp30) REVERT: r 156 ARG cc_start: 0.8735 (ptp-110) cc_final: 0.8421 (ptm160) REVERT: s 20 ASP cc_start: 0.8627 (p0) cc_final: 0.8189 (p0) REVERT: s 82 ARG cc_start: 0.8298 (ptm-80) cc_final: 0.7829 (ptm160) REVERT: s 106 TYR cc_start: 0.9094 (m-10) cc_final: 0.8829 (m-10) REVERT: s 160 LEU cc_start: 0.8364 (OUTLIER) cc_final: 0.8059 (pp) REVERT: s 162 HIS cc_start: 0.8229 (m-70) cc_final: 0.7749 (m170) REVERT: t 34 GLU cc_start: 0.7663 (tm-30) cc_final: 0.7382 (tm-30) REVERT: t 181 ASP cc_start: 0.7591 (t0) cc_final: 0.7181 (t0) REVERT: u 22 ASP cc_start: 0.7065 (p0) cc_final: 0.6617 (p0) REVERT: u 58 ILE cc_start: 0.8948 (mt) cc_final: 0.8650 (mt) REVERT: u 80 ARG cc_start: 0.8168 (ptp-110) cc_final: 0.7931 (mtm-85) REVERT: u 175 PHE cc_start: 0.8999 (m-80) cc_final: 0.8724 (m-10) REVERT: v 22 ASP cc_start: 0.7777 (p0) cc_final: 0.7528 (p0) REVERT: v 29 GLN cc_start: 0.8208 (tt0) cc_final: 0.7634 (tt0) REVERT: v 72 ILE cc_start: 0.9280 (mm) cc_final: 0.9034 (mt) REVERT: v 132 TYR cc_start: 0.8696 (m-10) cc_final: 0.8077 (m-10) REVERT: v 177 ASP cc_start: 0.8296 (p0) cc_final: 0.7185 (p0) outliers start: 413 outliers final: 276 residues processed: 2753 average time/residue: 0.6929 time to fit residues: 3256.9588 Evaluate side-chains 2647 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 2356 time to evaluate : 6.391 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 292 THR Chi-restraints excluded: chain A residue 348 ARG Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain A residue 356 GLN Chi-restraints excluded: chain B residue 180 GLU Chi-restraints excluded: chain B residue 336 ILE Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 272 LEU Chi-restraints excluded: chain C residue 323 VAL Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain D residue 182 GLU Chi-restraints excluded: chain D residue 223 ILE Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain D residue 255 LYS Chi-restraints excluded: chain D residue 270 LYS Chi-restraints excluded: chain D residue 291 ILE Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 283 MET Chi-restraints excluded: chain E residue 297 VAL Chi-restraints excluded: chain E residue 298 THR Chi-restraints excluded: chain E residue 323 VAL Chi-restraints excluded: chain E residue 334 VAL Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 211 LEU Chi-restraints excluded: chain F residue 252 GLU Chi-restraints excluded: chain F residue 323 VAL Chi-restraints excluded: chain G residue 232 ILE Chi-restraints excluded: chain G residue 289 VAL Chi-restraints excluded: chain G residue 348 ARG Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 252 GLU Chi-restraints excluded: chain H residue 274 VAL Chi-restraints excluded: chain H residue 319 HIS Chi-restraints excluded: chain H residue 323 VAL Chi-restraints excluded: chain H residue 343 VAL Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 236 LEU Chi-restraints excluded: chain I residue 297 VAL Chi-restraints excluded: chain I residue 323 VAL Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain J residue 204 THR Chi-restraints excluded: chain J residue 232 ILE Chi-restraints excluded: chain J residue 252 GLU Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain J residue 323 VAL Chi-restraints excluded: chain K residue 223 ILE Chi-restraints excluded: chain K residue 227 GLU Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 268 SER Chi-restraints excluded: chain K residue 293 LEU Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 315 SER Chi-restraints excluded: chain K residue 323 VAL Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 186 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 230 LYS Chi-restraints excluded: chain M residue 298 THR Chi-restraints excluded: chain M residue 323 VAL Chi-restraints excluded: chain M residue 334 VAL Chi-restraints excluded: chain N residue 252 GLU Chi-restraints excluded: chain N residue 274 VAL Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain N residue 319 HIS Chi-restraints excluded: chain N residue 323 VAL Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 236 LEU Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain O residue 356 GLN Chi-restraints excluded: chain O residue 359 ILE Chi-restraints excluded: chain P residue 176 LEU Chi-restraints excluded: chain P residue 182 GLU Chi-restraints excluded: chain P residue 217 ASP Chi-restraints excluded: chain P residue 232 ILE Chi-restraints excluded: chain P residue 274 VAL Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 291 ILE Chi-restraints excluded: chain P residue 293 LEU Chi-restraints excluded: chain P residue 318 ASN Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 232 ILE Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 318 ASN Chi-restraints excluded: chain Q residue 334 VAL Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain R residue 210 VAL Chi-restraints excluded: chain R residue 223 ILE Chi-restraints excluded: chain R residue 232 ILE Chi-restraints excluded: chain R residue 283 MET Chi-restraints excluded: chain R residue 328 GLN Chi-restraints excluded: chain S residue 175 SER Chi-restraints excluded: chain S residue 291 ILE Chi-restraints excluded: chain S residue 292 THR Chi-restraints excluded: chain S residue 336 ILE Chi-restraints excluded: chain S residue 349 THR Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 252 GLU Chi-restraints excluded: chain T residue 283 MET Chi-restraints excluded: chain T residue 323 VAL Chi-restraints excluded: chain U residue 175 SER Chi-restraints excluded: chain U residue 180 GLU Chi-restraints excluded: chain U residue 194 LEU Chi-restraints excluded: chain U residue 293 LEU Chi-restraints excluded: chain U residue 298 THR Chi-restraints excluded: chain U residue 315 SER Chi-restraints excluded: chain U residue 323 VAL Chi-restraints excluded: chain U residue 341 GLN Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain U residue 356 GLN Chi-restraints excluded: chain V residue 174 ASP Chi-restraints excluded: chain V residue 204 THR Chi-restraints excluded: chain V residue 217 ASP Chi-restraints excluded: chain V residue 255 LYS Chi-restraints excluded: chain V residue 274 VAL Chi-restraints excluded: chain V residue 291 ILE Chi-restraints excluded: chain V residue 298 THR Chi-restraints excluded: chain V residue 315 SER Chi-restraints excluded: chain V residue 319 HIS Chi-restraints excluded: chain V residue 323 VAL Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 194 LEU Chi-restraints excluded: chain W residue 204 THR Chi-restraints excluded: chain W residue 217 ASP Chi-restraints excluded: chain W residue 283 MET Chi-restraints excluded: chain W residue 293 LEU Chi-restraints excluded: chain W residue 319 HIS Chi-restraints excluded: chain X residue 175 SER Chi-restraints excluded: chain X residue 211 LEU Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain X residue 252 GLU Chi-restraints excluded: chain X residue 268 SER Chi-restraints excluded: chain X residue 282 LEU Chi-restraints excluded: chain X residue 297 VAL Chi-restraints excluded: chain X residue 323 VAL Chi-restraints excluded: chain X residue 336 ILE Chi-restraints excluded: chain Y residue 59 THR Chi-restraints excluded: chain Y residue 62 GLU Chi-restraints excluded: chain Y residue 74 THR Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 167 ILE Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 83 VAL Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 173 ASN Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain a residue 73 LYS Chi-restraints excluded: chain a residue 83 VAL Chi-restraints excluded: chain a residue 88 MET Chi-restraints excluded: chain a residue 119 THR Chi-restraints excluded: chain a residue 128 VAL Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 168 LYS Chi-restraints excluded: chain a residue 179 ASP Chi-restraints excluded: chain b residue 41 MET Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 131 SER Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 185 VAL Chi-restraints excluded: chain c residue 36 ILE Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 83 VAL Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 116 SER Chi-restraints excluded: chain c residue 185 VAL Chi-restraints excluded: chain c residue 200 THR Chi-restraints excluded: chain d residue 25 LYS Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 88 MET Chi-restraints excluded: chain d residue 119 THR Chi-restraints excluded: chain d residue 149 SER Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain e residue 62 GLU Chi-restraints excluded: chain e residue 97 SER Chi-restraints excluded: chain e residue 178 VAL Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 187 LEU Chi-restraints excluded: chain e residue 195 LEU Chi-restraints excluded: chain f residue 62 GLU Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 134 ILE Chi-restraints excluded: chain f residue 149 SER Chi-restraints excluded: chain f residue 160 LEU Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain g residue 62 GLU Chi-restraints excluded: chain g residue 114 GLU Chi-restraints excluded: chain g residue 123 VAL Chi-restraints excluded: chain g residue 131 SER Chi-restraints excluded: chain g residue 185 VAL Chi-restraints excluded: chain h residue 38 VAL Chi-restraints excluded: chain h residue 53 LYS Chi-restraints excluded: chain h residue 62 GLU Chi-restraints excluded: chain h residue 83 VAL Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 119 THR Chi-restraints excluded: chain h residue 173 ASN Chi-restraints excluded: chain h residue 185 VAL Chi-restraints excluded: chain h residue 187 LEU Chi-restraints excluded: chain h residue 202 VAL Chi-restraints excluded: chain i residue 38 VAL Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 111 GLN Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 VAL Chi-restraints excluded: chain j residue 58 ILE Chi-restraints excluded: chain j residue 83 VAL Chi-restraints excluded: chain j residue 114 GLU Chi-restraints excluded: chain j residue 119 THR Chi-restraints excluded: chain j residue 120 MET Chi-restraints excluded: chain j residue 123 VAL Chi-restraints excluded: chain k residue 62 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain l residue 36 ILE Chi-restraints excluded: chain l residue 62 GLU Chi-restraints excluded: chain l residue 114 GLU Chi-restraints excluded: chain l residue 149 SER Chi-restraints excluded: chain l residue 202 VAL Chi-restraints excluded: chain m residue 44 ILE Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 118 GLN Chi-restraints excluded: chain m residue 131 SER Chi-restraints excluded: chain m residue 155 GLU Chi-restraints excluded: chain m residue 163 GLN Chi-restraints excluded: chain n residue 44 ILE Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 174 SER Chi-restraints excluded: chain n residue 178 VAL Chi-restraints excluded: chain n residue 202 VAL Chi-restraints excluded: chain o residue 44 ILE Chi-restraints excluded: chain o residue 83 VAL Chi-restraints excluded: chain o residue 114 GLU Chi-restraints excluded: chain o residue 119 THR Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 158 SER Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain o residue 202 VAL Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 74 THR Chi-restraints excluded: chain p residue 83 VAL Chi-restraints excluded: chain p residue 114 GLU Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 181 ASP Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain q residue 62 GLU Chi-restraints excluded: chain q residue 74 THR Chi-restraints excluded: chain q residue 109 ILE Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 120 MET Chi-restraints excluded: chain q residue 130 ILE Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain q residue 149 SER Chi-restraints excluded: chain r residue 62 GLU Chi-restraints excluded: chain r residue 74 THR Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 125 SER Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain r residue 202 VAL Chi-restraints excluded: chain s residue 131 SER Chi-restraints excluded: chain s residue 160 LEU Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 38 VAL Chi-restraints excluded: chain t residue 41 MET Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain u residue 135 ASP Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain v residue 38 VAL Chi-restraints excluded: chain v residue 110 GLU Chi-restraints excluded: chain v residue 114 GLU Chi-restraints excluded: chain v residue 135 ASP Chi-restraints excluded: chain v residue 149 SER Chi-restraints excluded: chain v residue 179 ASP Chi-restraints excluded: chain v residue 185 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 798 optimal weight: 3.9990 chunk 607 optimal weight: 0.1980 chunk 419 optimal weight: 0.7980 chunk 89 optimal weight: 1.9990 chunk 385 optimal weight: 0.9980 chunk 542 optimal weight: 2.9990 chunk 810 optimal weight: 9.9990 chunk 858 optimal weight: 0.5980 chunk 423 optimal weight: 2.9990 chunk 768 optimal weight: 1.9990 chunk 231 optimal weight: 1.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 229 ASN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 229 ASN M 229 ASN ** M 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 318 ASN Q 242 GLN Q 263 GLN S 341 GLN T 309 GLN U 199 GLN U 341 GLN Y 43 ASN Y 163 GLN Z 40 GLN Z 87 GLN Z 162 HIS Z 173 ASN a 29 GLN a 40 GLN a 111 GLN a 173 ASN c 194 GLN g 31 GLN i 111 GLN j 29 GLN j 43 ASN j 196 GLN ** k 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 87 GLN m 196 GLN n 40 GLN o 29 GLN p 87 GLN p 182 ASN p 194 GLN q 29 GLN q 43 ASN q 76 GLN q 118 GLN q 194 GLN r 40 GLN r 111 GLN r 163 GLN s 40 GLN s 163 GLN t 147 HIS t 182 ASN t 194 GLN t 196 GLN u 115 GLN v 40 GLN v 87 GLN v 173 ASN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.4312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 74160 Z= 0.198 Angle : 0.528 8.638 100392 Z= 0.278 Chirality : 0.044 0.277 10944 Planarity : 0.003 0.045 13200 Dihedral : 4.579 56.369 10141 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 5.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 4.45 % Allowed : 18.49 % Favored : 77.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.59 (0.09), residues: 8976 helix: -1.24 (0.09), residues: 3120 sheet: -0.62 (0.11), residues: 2328 loop : -0.92 (0.10), residues: 3528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP L 206 HIS 0.005 0.001 HIS t 147 PHE 0.018 0.001 PHE q 170 TYR 0.020 0.001 TYR F 314 ARG 0.007 0.000 ARG s 127 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2865 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 2521 time to evaluate : 6.761 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 181 LYS cc_start: 0.7873 (OUTLIER) cc_final: 0.7590 (mttm) REVERT: A 346 TYR cc_start: 0.8939 (t80) cc_final: 0.8639 (t80) REVERT: B 184 PHE cc_start: 0.9030 (m-10) cc_final: 0.8704 (m-80) REVERT: B 225 GLU cc_start: 0.7380 (tm-30) cc_final: 0.6773 (tm-30) REVERT: B 345 SER cc_start: 0.8872 (p) cc_final: 0.8620 (t) REVERT: C 261 SER cc_start: 0.8544 (t) cc_final: 0.8250 (t) REVERT: C 304 GLU cc_start: 0.7793 (tt0) cc_final: 0.7515 (tt0) REVERT: C 326 VAL cc_start: 0.9623 (t) cc_final: 0.9067 (m) REVERT: D 174 ASP cc_start: 0.7776 (p0) cc_final: 0.7471 (p0) REVERT: D 225 GLU cc_start: 0.7900 (tm-30) cc_final: 0.7537 (tt0) REVERT: D 228 GLU cc_start: 0.7848 (tp30) cc_final: 0.7235 (mm-30) REVERT: D 237 ASP cc_start: 0.8652 (t0) cc_final: 0.8330 (t0) REVERT: E 182 GLU cc_start: 0.7070 (tp30) cc_final: 0.6729 (tp30) REVERT: E 326 VAL cc_start: 0.9609 (t) cc_final: 0.8968 (p) REVERT: F 223 ILE cc_start: 0.9297 (pp) cc_final: 0.9085 (pt) REVERT: F 239 TYR cc_start: 0.9087 (m-10) cc_final: 0.8498 (m-10) REVERT: G 173 LEU cc_start: 0.9036 (tp) cc_final: 0.8751 (tp) REVERT: G 240 TYR cc_start: 0.8646 (m-80) cc_final: 0.8376 (m-10) REVERT: G 318 ASN cc_start: 0.8478 (m-40) cc_final: 0.8248 (m-40) REVERT: G 344 ASP cc_start: 0.7653 (m-30) cc_final: 0.7352 (m-30) REVERT: H 175 SER cc_start: 0.8195 (t) cc_final: 0.7915 (t) REVERT: H 176 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8515 (mm) REVERT: H 203 ASP cc_start: 0.7892 (m-30) cc_final: 0.7646 (m-30) REVERT: H 344 ASP cc_start: 0.7743 (m-30) cc_final: 0.7289 (m-30) REVERT: H 348 ARG cc_start: 0.6887 (ttp80) cc_final: 0.6683 (ttp80) REVERT: I 205 LEU cc_start: 0.8845 (mt) cc_final: 0.8448 (mp) REVERT: I 319 HIS cc_start: 0.8053 (OUTLIER) cc_final: 0.7284 (p-80) REVERT: J 200 ASN cc_start: 0.8549 (p0) cc_final: 0.8335 (p0) REVERT: J 331 LEU cc_start: 0.8768 (mt) cc_final: 0.8464 (mt) REVERT: K 237 ASP cc_start: 0.7812 (t0) cc_final: 0.7589 (t0) REVERT: K 271 GLU cc_start: 0.5944 (pm20) cc_final: 0.5703 (mp0) REVERT: K 273 GLU cc_start: 0.5821 (tt0) cc_final: 0.5614 (mt-10) REVERT: L 175 SER cc_start: 0.7504 (t) cc_final: 0.7184 (t) REVERT: L 201 GLU cc_start: 0.6296 (tm-30) cc_final: 0.5751 (tm-30) REVERT: L 239 TYR cc_start: 0.8501 (m-10) cc_final: 0.8179 (m-10) REVERT: L 271 GLU cc_start: 0.6637 (pm20) cc_final: 0.6258 (pm20) REVERT: L 344 ASP cc_start: 0.7282 (m-30) cc_final: 0.6809 (m-30) REVERT: M 201 GLU cc_start: 0.6427 (tm-30) cc_final: 0.5940 (tm-30) REVERT: M 225 GLU cc_start: 0.7184 (tm-30) cc_final: 0.6840 (tm-30) REVERT: M 283 MET cc_start: 0.8409 (mtp) cc_final: 0.8172 (mtm) REVERT: M 347 TYR cc_start: 0.8038 (t80) cc_final: 0.7769 (t80) REVERT: N 266 THR cc_start: 0.8133 (p) cc_final: 0.7711 (m) REVERT: O 191 ASP cc_start: 0.8125 (p0) cc_final: 0.7730 (p0) REVERT: O 230 LYS cc_start: 0.9083 (mtmt) cc_final: 0.8632 (mtmt) REVERT: O 255 LYS cc_start: 0.8438 (ttmt) cc_final: 0.8102 (mtpt) REVERT: O 347 TYR cc_start: 0.8389 (t80) cc_final: 0.8122 (t80) REVERT: O 360 GLU cc_start: 0.7361 (tt0) cc_final: 0.7135 (tt0) REVERT: P 191 ASP cc_start: 0.8755 (p0) cc_final: 0.8407 (p0) REVERT: P 237 ASP cc_start: 0.8737 (t0) cc_final: 0.8467 (t0) REVERT: P 282 LEU cc_start: 0.9271 (tp) cc_final: 0.9031 (tp) REVERT: Q 194 LEU cc_start: 0.8939 (tt) cc_final: 0.8723 (tp) REVERT: Q 225 GLU cc_start: 0.7744 (tm-30) cc_final: 0.7394 (tt0) REVERT: Q 245 TYR cc_start: 0.8902 (p90) cc_final: 0.8668 (p90) REVERT: Q 271 GLU cc_start: 0.6555 (pm20) cc_final: 0.6323 (mp0) REVERT: Q 326 VAL cc_start: 0.9637 (t) cc_final: 0.9312 (m) REVERT: R 176 LEU cc_start: 0.8882 (mm) cc_final: 0.8668 (mt) REVERT: R 180 GLU cc_start: 0.7599 (pm20) cc_final: 0.7270 (pm20) REVERT: R 211 LEU cc_start: 0.8521 (mt) cc_final: 0.8177 (mt) REVERT: R 236 LEU cc_start: 0.9096 (tp) cc_final: 0.8842 (mt) REVERT: R 237 ASP cc_start: 0.8227 (t0) cc_final: 0.8009 (t0) REVERT: R 344 ASP cc_start: 0.6775 (m-30) cc_final: 0.6474 (m-30) REVERT: R 348 ARG cc_start: 0.8429 (ttp80) cc_final: 0.8196 (ttp80) REVERT: S 201 GLU cc_start: 0.6828 (tm-30) cc_final: 0.6362 (tm-30) REVERT: S 357 PHE cc_start: 0.9289 (m-80) cc_final: 0.9040 (m-80) REVERT: T 201 GLU cc_start: 0.6081 (tm-30) cc_final: 0.5185 (tm-30) REVERT: T 205 LEU cc_start: 0.8842 (mt) cc_final: 0.8388 (mp) REVERT: U 191 ASP cc_start: 0.8514 (p0) cc_final: 0.8091 (p0) REVERT: U 215 ASP cc_start: 0.7738 (p0) cc_final: 0.7386 (p0) REVERT: U 298 THR cc_start: 0.9226 (p) cc_final: 0.8696 (p) REVERT: V 227 GLU cc_start: 0.7315 (OUTLIER) cc_final: 0.6910 (tt0) REVERT: V 246 TYR cc_start: 0.8692 (m-10) cc_final: 0.8271 (m-10) REVERT: V 282 LEU cc_start: 0.9089 (tt) cc_final: 0.8867 (tp) REVERT: V 287 ASP cc_start: 0.7660 (m-30) cc_final: 0.7312 (m-30) REVERT: V 296 ASP cc_start: 0.8497 (t0) cc_final: 0.8211 (t0) REVERT: V 344 ASP cc_start: 0.7555 (m-30) cc_final: 0.7139 (m-30) REVERT: W 225 GLU cc_start: 0.7646 (tm-30) cc_final: 0.6746 (tt0) REVERT: W 294 MET cc_start: 0.7822 (mtp) cc_final: 0.7594 (mtp) REVERT: W 344 ASP cc_start: 0.7389 (m-30) cc_final: 0.7125 (m-30) REVERT: X 184 PHE cc_start: 0.8920 (m-10) cc_final: 0.8685 (m-80) REVERT: X 193 MET cc_start: 0.6613 (OUTLIER) cc_final: 0.6175 (ttp) REVERT: X 201 GLU cc_start: 0.6083 (tm-30) cc_final: 0.5756 (tm-30) REVERT: X 205 LEU cc_start: 0.9111 (mt) cc_final: 0.8686 (mp) REVERT: X 238 THR cc_start: 0.8953 (m) cc_final: 0.8730 (m) REVERT: X 239 TYR cc_start: 0.8996 (m-10) cc_final: 0.8518 (m-80) REVERT: X 266 THR cc_start: 0.7610 (p) cc_final: 0.7141 (m) REVERT: X 296 ASP cc_start: 0.8661 (t0) cc_final: 0.8385 (t0) REVERT: Y 22 ASP cc_start: 0.7724 (p0) cc_final: 0.7445 (p0) REVERT: Y 82 ARG cc_start: 0.8438 (ptm160) cc_final: 0.8222 (ptm160) REVERT: Z 133 ASP cc_start: 0.6334 (OUTLIER) cc_final: 0.6029 (t0) REVERT: Z 168 LYS cc_start: 0.8946 (tttt) cc_final: 0.8341 (mttm) REVERT: Z 181 ASP cc_start: 0.7852 (t0) cc_final: 0.7347 (t0) REVERT: a 64 ASP cc_start: 0.8181 (m-30) cc_final: 0.7791 (m-30) REVERT: a 82 ARG cc_start: 0.8845 (ptm160) cc_final: 0.8522 (ptm-80) REVERT: a 87 GLN cc_start: 0.7978 (mt0) cc_final: 0.7694 (mt0) REVERT: a 168 LYS cc_start: 0.9588 (OUTLIER) cc_final: 0.9348 (tttt) REVERT: b 66 THR cc_start: 0.9280 (m) cc_final: 0.8876 (p) REVERT: b 73 LYS cc_start: 0.8411 (tttp) cc_final: 0.8006 (tttm) REVERT: b 83 VAL cc_start: 0.9222 (p) cc_final: 0.8885 (t) REVERT: b 87 GLN cc_start: 0.8228 (mt0) cc_final: 0.7889 (mt0) REVERT: b 168 LYS cc_start: 0.9214 (tttt) cc_final: 0.8865 (tttt) REVERT: b 177 ASP cc_start: 0.8385 (p0) cc_final: 0.8105 (p0) REVERT: b 181 ASP cc_start: 0.7838 (t0) cc_final: 0.7359 (t0) REVERT: c 22 ASP cc_start: 0.7882 (p0) cc_final: 0.7350 (p0) REVERT: c 25 LYS cc_start: 0.8864 (ptpt) cc_final: 0.8496 (ptpp) REVERT: c 156 ARG cc_start: 0.8884 (OUTLIER) cc_final: 0.8262 (ptp-170) REVERT: c 177 ASP cc_start: 0.8496 (p0) cc_final: 0.8037 (p0) REVERT: c 181 ASP cc_start: 0.8119 (t0) cc_final: 0.7544 (t0) REVERT: d 73 LYS cc_start: 0.8775 (tttp) cc_final: 0.8490 (tttm) REVERT: d 181 ASP cc_start: 0.7807 (t0) cc_final: 0.7581 (t0) REVERT: e 23 LEU cc_start: 0.8264 (OUTLIER) cc_final: 0.8017 (pp) REVERT: e 155 GLU cc_start: 0.6873 (tp30) cc_final: 0.6508 (tp30) REVERT: e 177 ASP cc_start: 0.7584 (p0) cc_final: 0.7095 (p0) REVERT: f 24 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8255 (mt) REVERT: f 43 ASN cc_start: 0.9132 (t0) cc_final: 0.8880 (t0) REVERT: f 181 ASP cc_start: 0.6951 (t0) cc_final: 0.6561 (t0) REVERT: g 29 GLN cc_start: 0.8079 (tt0) cc_final: 0.7765 (mt0) REVERT: g 70 TYR cc_start: 0.9175 (t80) cc_final: 0.8963 (t80) REVERT: g 73 LYS cc_start: 0.9015 (ttpt) cc_final: 0.8506 (tttp) REVERT: g 120 MET cc_start: 0.8210 (OUTLIER) cc_final: 0.7968 (ttm) REVERT: g 132 TYR cc_start: 0.8720 (m-10) cc_final: 0.8518 (m-80) REVERT: g 144 LYS cc_start: 0.8520 (mtmt) cc_final: 0.8216 (mtmt) REVERT: g 169 ARG cc_start: 0.8599 (tpt170) cc_final: 0.8118 (tpp80) REVERT: g 177 ASP cc_start: 0.8136 (p0) cc_final: 0.7845 (p0) REVERT: h 22 ASP cc_start: 0.7767 (p0) cc_final: 0.7556 (p0) REVERT: h 106 TYR cc_start: 0.8635 (m-10) cc_final: 0.8203 (m-80) REVERT: h 177 ASP cc_start: 0.8304 (p0) cc_final: 0.7797 (p0) REVERT: h 181 ASP cc_start: 0.7215 (t0) cc_final: 0.6755 (t0) REVERT: i 20 ASP cc_start: 0.8509 (p0) cc_final: 0.8114 (p0) REVERT: i 130 ILE cc_start: 0.8821 (mm) cc_final: 0.8352 (mm) REVERT: i 177 ASP cc_start: 0.7842 (p0) cc_final: 0.7433 (p0) REVERT: i 181 ASP cc_start: 0.6825 (t0) cc_final: 0.6228 (t0) REVERT: j 177 ASP cc_start: 0.8242 (p0) cc_final: 0.7712 (p0) REVERT: k 101 GLU cc_start: 0.7434 (mt-10) cc_final: 0.7083 (mt-10) REVERT: l 21 LYS cc_start: 0.8106 (mtpp) cc_final: 0.7757 (mttm) REVERT: l 34 GLU cc_start: 0.7966 (tm-30) cc_final: 0.7572 (tm-30) REVERT: l 43 ASN cc_start: 0.9195 (t0) cc_final: 0.8420 (t0) REVERT: l 168 LYS cc_start: 0.8777 (tttt) cc_final: 0.8394 (tppt) REVERT: l 177 ASP cc_start: 0.8028 (p0) cc_final: 0.7745 (p0) REVERT: m 70 TYR cc_start: 0.9186 (t80) cc_final: 0.8726 (t80) REVERT: n 31 GLN cc_start: 0.8588 (mt0) cc_final: 0.8386 (mt0) REVERT: n 41 MET cc_start: 0.8913 (ttp) cc_final: 0.8655 (mtp) REVERT: n 130 ILE cc_start: 0.9235 (mm) cc_final: 0.8959 (mt) REVERT: n 177 ASP cc_start: 0.8219 (p0) cc_final: 0.7835 (p0) REVERT: n 181 ASP cc_start: 0.7584 (t0) cc_final: 0.6940 (t0) REVERT: n 187 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8633 (pp) REVERT: o 20 ASP cc_start: 0.8326 (p0) cc_final: 0.7945 (p0) REVERT: o 66 THR cc_start: 0.8929 (m) cc_final: 0.8561 (p) REVERT: o 106 TYR cc_start: 0.9011 (m-10) cc_final: 0.8627 (m-80) REVERT: o 155 GLU cc_start: 0.7999 (tp30) cc_final: 0.7756 (tp30) REVERT: o 181 ASP cc_start: 0.8052 (t0) cc_final: 0.7610 (t0) REVERT: p 29 GLN cc_start: 0.8186 (tt0) cc_final: 0.7803 (tt0) REVERT: p 124 LEU cc_start: 0.8969 (mp) cc_final: 0.8583 (mp) REVERT: p 130 ILE cc_start: 0.9027 (mm) cc_final: 0.8819 (mt) REVERT: p 160 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8249 (pp) REVERT: q 30 GLU cc_start: 0.6722 (mp0) cc_final: 0.6488 (mt-10) REVERT: q 115 GLN cc_start: 0.8466 (mm-40) cc_final: 0.8149 (mm-40) REVERT: q 130 ILE cc_start: 0.9071 (OUTLIER) cc_final: 0.8851 (mm) REVERT: q 155 GLU cc_start: 0.7842 (tp30) cc_final: 0.7610 (tp30) REVERT: q 177 ASP cc_start: 0.8345 (p0) cc_final: 0.7567 (p0) REVERT: r 22 ASP cc_start: 0.7808 (p0) cc_final: 0.7499 (p0) REVERT: r 34 GLU cc_start: 0.7487 (tm-30) cc_final: 0.6932 (tm-30) REVERT: r 43 ASN cc_start: 0.9206 (t0) cc_final: 0.8322 (t0) REVERT: r 106 TYR cc_start: 0.9218 (m-10) cc_final: 0.9016 (m-10) REVERT: r 148 LEU cc_start: 0.9203 (mp) cc_final: 0.8948 (mt) REVERT: r 155 GLU cc_start: 0.7787 (tp30) cc_final: 0.7100 (tp30) REVERT: r 156 ARG cc_start: 0.8662 (ptp-110) cc_final: 0.8436 (ptm160) REVERT: s 73 LYS cc_start: 0.9099 (ttpt) cc_final: 0.8619 (tttp) REVERT: s 84 GLU cc_start: 0.6948 (mt-10) cc_final: 0.6693 (mt-10) REVERT: s 88 MET cc_start: 0.7059 (mtp) cc_final: 0.6703 (mtp) REVERT: s 106 TYR cc_start: 0.9052 (m-10) cc_final: 0.8821 (m-10) REVERT: s 162 HIS cc_start: 0.8089 (m-70) cc_final: 0.7621 (m170) REVERT: s 177 ASP cc_start: 0.8301 (p0) cc_final: 0.7394 (p0) REVERT: s 192 ASP cc_start: 0.8061 (t0) cc_final: 0.7564 (t0) REVERT: t 181 ASP cc_start: 0.7509 (t0) cc_final: 0.7118 (t0) REVERT: u 22 ASP cc_start: 0.7233 (p0) cc_final: 0.7020 (p0) REVERT: u 58 ILE cc_start: 0.8937 (mt) cc_final: 0.8646 (mt) REVERT: u 144 LYS cc_start: 0.7777 (mttt) cc_final: 0.7358 (mttt) REVERT: u 175 PHE cc_start: 0.8926 (m-80) cc_final: 0.8597 (m-10) REVERT: v 29 GLN cc_start: 0.8095 (tt0) cc_final: 0.7564 (tt0) REVERT: v 72 ILE cc_start: 0.9286 (mm) cc_final: 0.9044 (mt) outliers start: 344 outliers final: 232 residues processed: 2687 average time/residue: 0.7287 time to fit residues: 3355.2868 Evaluate side-chains 2622 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 2376 time to evaluate : 6.558 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 292 THR Chi-restraints excluded: chain A residue 348 ARG Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 180 GLU Chi-restraints excluded: chain B residue 265 ASN Chi-restraints excluded: chain B residue 304 GLU Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain D residue 255 LYS Chi-restraints excluded: chain D residue 291 ILE Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 251 ASP Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 334 VAL Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 181 LYS Chi-restraints excluded: chain F residue 229 ASN Chi-restraints excluded: chain F residue 238 THR Chi-restraints excluded: chain F residue 276 SER Chi-restraints excluded: chain F residue 319 HIS Chi-restraints excluded: chain G residue 232 ILE Chi-restraints excluded: chain G residue 323 VAL Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 252 GLU Chi-restraints excluded: chain H residue 319 HIS Chi-restraints excluded: chain H residue 323 VAL Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 223 ILE Chi-restraints excluded: chain I residue 319 HIS Chi-restraints excluded: chain I residue 323 VAL Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain J residue 232 ILE Chi-restraints excluded: chain J residue 252 GLU Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain K residue 268 SER Chi-restraints excluded: chain K residue 323 VAL Chi-restraints excluded: chain L residue 223 ILE Chi-restraints excluded: chain L residue 298 THR Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 252 GLU Chi-restraints excluded: chain M residue 291 ILE Chi-restraints excluded: chain M residue 334 VAL Chi-restraints excluded: chain N residue 211 LEU Chi-restraints excluded: chain N residue 319 HIS Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 217 ASP Chi-restraints excluded: chain O residue 324 THR Chi-restraints excluded: chain O residue 344 ASP Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 176 LEU Chi-restraints excluded: chain P residue 210 VAL Chi-restraints excluded: chain P residue 232 ILE Chi-restraints excluded: chain P residue 274 VAL Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain P residue 361 LEU Chi-restraints excluded: chain Q residue 223 ILE Chi-restraints excluded: chain Q residue 232 ILE Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 319 HIS Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain R residue 223 ILE Chi-restraints excluded: chain R residue 232 ILE Chi-restraints excluded: chain R residue 252 GLU Chi-restraints excluded: chain R residue 283 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain S residue 291 ILE Chi-restraints excluded: chain S residue 292 THR Chi-restraints excluded: chain S residue 336 ILE Chi-restraints excluded: chain S residue 341 GLN Chi-restraints excluded: chain T residue 233 SER Chi-restraints excluded: chain T residue 252 GLU Chi-restraints excluded: chain T residue 283 MET Chi-restraints excluded: chain T residue 293 LEU Chi-restraints excluded: chain T residue 323 VAL Chi-restraints excluded: chain U residue 175 SER Chi-restraints excluded: chain U residue 194 LEU Chi-restraints excluded: chain U residue 205 LEU Chi-restraints excluded: chain U residue 232 ILE Chi-restraints excluded: chain U residue 252 GLU Chi-restraints excluded: chain U residue 293 LEU Chi-restraints excluded: chain U residue 315 SER Chi-restraints excluded: chain U residue 344 ASP Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 174 ASP Chi-restraints excluded: chain V residue 193 MET Chi-restraints excluded: chain V residue 217 ASP Chi-restraints excluded: chain V residue 227 GLU Chi-restraints excluded: chain V residue 315 SER Chi-restraints excluded: chain V residue 319 HIS Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 194 LEU Chi-restraints excluded: chain W residue 211 LEU Chi-restraints excluded: chain W residue 276 SER Chi-restraints excluded: chain W residue 293 LEU Chi-restraints excluded: chain W residue 319 HIS Chi-restraints excluded: chain X residue 175 SER Chi-restraints excluded: chain X residue 193 MET Chi-restraints excluded: chain X residue 211 LEU Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain X residue 268 SER Chi-restraints excluded: chain X residue 336 ILE Chi-restraints excluded: chain Y residue 43 ASN Chi-restraints excluded: chain Y residue 62 GLU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 120 MET Chi-restraints excluded: chain Y residue 167 ILE Chi-restraints excluded: chain Y residue 178 VAL Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 173 ASN Chi-restraints excluded: chain Z residue 177 ASP Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain a residue 69 VAL Chi-restraints excluded: chain a residue 109 ILE Chi-restraints excluded: chain a residue 118 GLN Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 168 LYS Chi-restraints excluded: chain b residue 44 ILE Chi-restraints excluded: chain b residue 131 SER Chi-restraints excluded: chain b residue 185 VAL Chi-restraints excluded: chain c residue 36 ILE Chi-restraints excluded: chain c residue 83 VAL Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 156 ARG Chi-restraints excluded: chain c residue 185 VAL Chi-restraints excluded: chain d residue 25 LYS Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 114 GLU Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 62 GLU Chi-restraints excluded: chain e residue 83 VAL Chi-restraints excluded: chain e residue 97 SER Chi-restraints excluded: chain e residue 119 THR Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 187 LEU Chi-restraints excluded: chain f residue 24 LEU Chi-restraints excluded: chain f residue 62 GLU Chi-restraints excluded: chain f residue 83 VAL Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 134 ILE Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain g residue 62 GLU Chi-restraints excluded: chain g residue 114 GLU Chi-restraints excluded: chain g residue 120 MET Chi-restraints excluded: chain g residue 131 SER Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 185 VAL Chi-restraints excluded: chain g residue 187 LEU Chi-restraints excluded: chain h residue 38 VAL Chi-restraints excluded: chain h residue 62 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 119 THR Chi-restraints excluded: chain h residue 149 SER Chi-restraints excluded: chain h residue 178 VAL Chi-restraints excluded: chain h residue 185 VAL Chi-restraints excluded: chain i residue 38 VAL Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 185 VAL Chi-restraints excluded: chain j residue 38 VAL Chi-restraints excluded: chain j residue 58 ILE Chi-restraints excluded: chain j residue 83 VAL Chi-restraints excluded: chain j residue 114 GLU Chi-restraints excluded: chain j residue 120 MET Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 196 GLN Chi-restraints excluded: chain k residue 62 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain l residue 62 GLU Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 114 GLU Chi-restraints excluded: chain l residue 134 ILE Chi-restraints excluded: chain l residue 149 SER Chi-restraints excluded: chain l residue 175 PHE Chi-restraints excluded: chain l residue 202 VAL Chi-restraints excluded: chain m residue 44 ILE Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain m residue 118 GLN Chi-restraints excluded: chain m residue 131 SER Chi-restraints excluded: chain m residue 155 GLU Chi-restraints excluded: chain m residue 163 GLN Chi-restraints excluded: chain m residue 200 THR Chi-restraints excluded: chain n residue 44 ILE Chi-restraints excluded: chain n residue 185 VAL Chi-restraints excluded: chain n residue 187 LEU Chi-restraints excluded: chain n residue 202 VAL Chi-restraints excluded: chain o residue 44 ILE Chi-restraints excluded: chain o residue 114 GLU Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 83 VAL Chi-restraints excluded: chain p residue 114 GLU Chi-restraints excluded: chain p residue 134 ILE Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 187 LEU Chi-restraints excluded: chain q residue 43 ASN Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 120 MET Chi-restraints excluded: chain q residue 130 ILE Chi-restraints excluded: chain q residue 149 SER Chi-restraints excluded: chain r residue 62 GLU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 125 SER Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain r residue 202 VAL Chi-restraints excluded: chain s residue 114 GLU Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 38 VAL Chi-restraints excluded: chain t residue 178 VAL Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 196 GLN Chi-restraints excluded: chain u residue 38 VAL Chi-restraints excluded: chain u residue 41 MET Chi-restraints excluded: chain u residue 110 GLU Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain v residue 38 VAL Chi-restraints excluded: chain v residue 62 GLU Chi-restraints excluded: chain v residue 185 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 714 optimal weight: 0.0670 chunk 487 optimal weight: 0.8980 chunk 12 optimal weight: 0.0060 chunk 639 optimal weight: 3.9990 chunk 354 optimal weight: 2.9990 chunk 732 optimal weight: 2.9990 chunk 593 optimal weight: 4.9990 chunk 1 optimal weight: 0.9980 chunk 438 optimal weight: 2.9990 chunk 770 optimal weight: 0.6980 chunk 216 optimal weight: 2.9990 overall best weight: 0.5334 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 229 ASN H 318 ASN I 318 ASN K 219 ASN K 229 ASN L 229 ASN L 328 GLN ** M 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 318 ASN M 341 GLN P 341 GLN Q 309 GLN Q 318 ASN T 309 GLN U 199 GLN W 309 GLN W 318 ASN Y 43 ASN Y 87 GLN Z 40 GLN Z 87 GLN Z 162 HIS Z 163 GLN Z 173 ASN e 40 GLN e 76 GLN e 163 GLN f 163 GLN g 29 GLN g 40 GLN g 163 GLN j 29 GLN j 196 GLN k 29 GLN m 29 GLN m 31 GLN m 40 GLN m 173 ASN n 29 GLN o 29 GLN o 163 GLN p 87 GLN p 194 GLN p 196 GLN q 29 GLN q 43 ASN q 163 GLN r 111 GLN r 196 GLN s 163 GLN t 196 GLN u 194 GLN v 173 ASN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8176 moved from start: 0.4512 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 74160 Z= 0.150 Angle : 0.507 10.093 100392 Z= 0.263 Chirality : 0.042 0.273 10944 Planarity : 0.003 0.046 13200 Dihedral : 4.198 22.177 10129 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 5.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 4.32 % Allowed : 19.42 % Favored : 76.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.18 (0.09), residues: 8976 helix: -0.82 (0.09), residues: 3120 sheet: -0.42 (0.11), residues: 2328 loop : -0.77 (0.10), residues: 3528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 206 HIS 0.007 0.001 HIS Y 42 PHE 0.013 0.001 PHE q 170 TYR 0.016 0.001 TYR E 347 ARG 0.009 0.000 ARG g 127 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2821 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 2487 time to evaluate : 6.570 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: A 346 TYR cc_start: 0.8946 (t80) cc_final: 0.8592 (t80) REVERT: B 184 PHE cc_start: 0.8936 (m-10) cc_final: 0.8666 (m-80) REVERT: B 211 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8293 (mm) REVERT: B 225 GLU cc_start: 0.7393 (tm-30) cc_final: 0.6796 (tm-30) REVERT: B 269 LYS cc_start: 0.8288 (tppt) cc_final: 0.8081 (tppp) REVERT: B 350 TRP cc_start: 0.8657 (m100) cc_final: 0.8289 (m100) REVERT: C 261 SER cc_start: 0.8405 (t) cc_final: 0.8121 (t) REVERT: C 304 GLU cc_start: 0.7809 (tt0) cc_final: 0.7537 (tt0) REVERT: C 326 VAL cc_start: 0.9582 (t) cc_final: 0.9080 (m) REVERT: D 225 GLU cc_start: 0.7807 (tm-30) cc_final: 0.7517 (tt0) REVERT: D 228 GLU cc_start: 0.7882 (tp30) cc_final: 0.7587 (tp30) REVERT: D 239 TYR cc_start: 0.8647 (m-10) cc_final: 0.8178 (m-80) REVERT: D 255 LYS cc_start: 0.8488 (OUTLIER) cc_final: 0.8202 (tptm) REVERT: E 182 GLU cc_start: 0.6969 (tp30) cc_final: 0.6675 (tp30) REVERT: E 203 ASP cc_start: 0.8210 (m-30) cc_final: 0.7970 (m-30) REVERT: E 215 ASP cc_start: 0.8117 (p0) cc_final: 0.7846 (p0) REVERT: F 239 TYR cc_start: 0.9028 (m-10) cc_final: 0.8462 (m-10) REVERT: F 304 GLU cc_start: 0.7994 (tt0) cc_final: 0.7596 (tt0) REVERT: G 173 LEU cc_start: 0.8972 (tp) cc_final: 0.8769 (tp) REVERT: G 239 TYR cc_start: 0.8266 (m-10) cc_final: 0.7948 (m-80) REVERT: G 240 TYR cc_start: 0.8764 (m-80) cc_final: 0.8553 (m-10) REVERT: G 318 ASN cc_start: 0.8483 (m-40) cc_final: 0.8220 (m-40) REVERT: G 344 ASP cc_start: 0.7632 (m-30) cc_final: 0.7316 (m-30) REVERT: H 175 SER cc_start: 0.8128 (t) cc_final: 0.7914 (t) REVERT: H 176 LEU cc_start: 0.8850 (OUTLIER) cc_final: 0.8551 (mm) REVERT: H 203 ASP cc_start: 0.7828 (m-30) cc_final: 0.7499 (m-30) REVERT: H 344 ASP cc_start: 0.7747 (m-30) cc_final: 0.7335 (m-30) REVERT: H 355 VAL cc_start: 0.8614 (OUTLIER) cc_final: 0.8268 (p) REVERT: I 194 LEU cc_start: 0.7993 (tt) cc_final: 0.7793 (tp) REVERT: I 205 LEU cc_start: 0.8792 (mt) cc_final: 0.8429 (mp) REVERT: I 319 HIS cc_start: 0.7869 (OUTLIER) cc_final: 0.7094 (p-80) REVERT: J 291 ILE cc_start: 0.9049 (tt) cc_final: 0.8797 (tt) REVERT: K 229 ASN cc_start: 0.8758 (OUTLIER) cc_final: 0.8450 (t0) REVERT: L 175 SER cc_start: 0.7703 (t) cc_final: 0.7477 (t) REVERT: L 201 GLU cc_start: 0.6522 (tm-30) cc_final: 0.5978 (tm-30) REVERT: M 201 GLU cc_start: 0.6586 (tm-30) cc_final: 0.6084 (tm-30) REVERT: M 225 GLU cc_start: 0.7080 (tm-30) cc_final: 0.6713 (tm-30) REVERT: M 347 TYR cc_start: 0.8046 (t80) cc_final: 0.7823 (t80) REVERT: N 273 GLU cc_start: 0.5867 (OUTLIER) cc_final: 0.5625 (mt-10) REVERT: N 285 TYR cc_start: 0.8993 (p90) cc_final: 0.8779 (p90) REVERT: N 294 MET cc_start: 0.7021 (OUTLIER) cc_final: 0.6472 (ptp) REVERT: O 174 ASP cc_start: 0.7900 (p0) cc_final: 0.7671 (p0) REVERT: O 191 ASP cc_start: 0.8094 (p0) cc_final: 0.7746 (p0) REVERT: O 215 ASP cc_start: 0.7812 (p0) cc_final: 0.7507 (p0) REVERT: O 227 GLU cc_start: 0.7544 (OUTLIER) cc_final: 0.7225 (tm-30) REVERT: O 255 LYS cc_start: 0.8449 (ttmt) cc_final: 0.8135 (mtpt) REVERT: O 347 TYR cc_start: 0.8370 (t80) cc_final: 0.8099 (t80) REVERT: O 360 GLU cc_start: 0.7643 (tt0) cc_final: 0.7370 (tt0) REVERT: P 237 ASP cc_start: 0.8638 (t0) cc_final: 0.8303 (t0) REVERT: Q 213 ARG cc_start: 0.8825 (OUTLIER) cc_final: 0.8548 (ttp-110) REVERT: Q 225 GLU cc_start: 0.7783 (tm-30) cc_final: 0.7387 (tt0) REVERT: Q 245 TYR cc_start: 0.8863 (p90) cc_final: 0.8662 (p90) REVERT: Q 326 VAL cc_start: 0.9628 (t) cc_final: 0.9322 (m) REVERT: R 227 GLU cc_start: 0.7085 (tm-30) cc_final: 0.6865 (tm-30) REVERT: R 229 ASN cc_start: 0.8261 (t0) cc_final: 0.7811 (t0) REVERT: R 236 LEU cc_start: 0.9086 (tp) cc_final: 0.8795 (mt) REVERT: R 237 ASP cc_start: 0.8247 (t0) cc_final: 0.8031 (t0) REVERT: R 271 GLU cc_start: 0.6979 (mp0) cc_final: 0.6667 (mp0) REVERT: R 348 ARG cc_start: 0.8208 (ttp80) cc_final: 0.7992 (ttp80) REVERT: S 201 GLU cc_start: 0.6857 (tm-30) cc_final: 0.6325 (tm-30) REVERT: S 331 LEU cc_start: 0.8519 (mt) cc_final: 0.8133 (mt) REVERT: S 355 VAL cc_start: 0.8623 (OUTLIER) cc_final: 0.8337 (p) REVERT: S 357 PHE cc_start: 0.9276 (m-80) cc_final: 0.9051 (m-80) REVERT: T 193 MET cc_start: 0.7269 (tpp) cc_final: 0.6945 (ttp) REVERT: T 201 GLU cc_start: 0.6160 (tm-30) cc_final: 0.5667 (tm-30) REVERT: T 211 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8404 (mm) REVERT: U 191 ASP cc_start: 0.8630 (p0) cc_final: 0.8183 (p0) REVERT: U 215 ASP cc_start: 0.7941 (p0) cc_final: 0.7589 (p0) REVERT: U 298 THR cc_start: 0.9012 (p) cc_final: 0.8619 (p) REVERT: V 246 TYR cc_start: 0.8654 (m-10) cc_final: 0.8233 (m-10) REVERT: V 282 LEU cc_start: 0.9004 (tt) cc_final: 0.8742 (tp) REVERT: V 287 ASP cc_start: 0.7641 (m-30) cc_final: 0.7331 (m-30) REVERT: V 344 ASP cc_start: 0.7536 (m-30) cc_final: 0.7119 (m-30) REVERT: W 225 GLU cc_start: 0.7576 (tm-30) cc_final: 0.6659 (tt0) REVERT: W 344 ASP cc_start: 0.7398 (m-30) cc_final: 0.7131 (m-30) REVERT: X 184 PHE cc_start: 0.8808 (m-10) cc_final: 0.8563 (m-80) REVERT: X 193 MET cc_start: 0.6416 (OUTLIER) cc_final: 0.6173 (ttp) REVERT: X 201 GLU cc_start: 0.5992 (tm-30) cc_final: 0.5620 (tm-30) REVERT: X 205 LEU cc_start: 0.9087 (mt) cc_final: 0.8797 (mm) REVERT: X 238 THR cc_start: 0.8885 (m) cc_final: 0.8622 (m) REVERT: X 239 TYR cc_start: 0.8970 (m-10) cc_final: 0.8511 (m-80) REVERT: X 266 THR cc_start: 0.7767 (p) cc_final: 0.7268 (m) REVERT: X 296 ASP cc_start: 0.8832 (t0) cc_final: 0.8608 (t0) REVERT: Y 22 ASP cc_start: 0.7750 (p0) cc_final: 0.7428 (p0) REVERT: Y 82 ARG cc_start: 0.8422 (ptm160) cc_final: 0.8198 (ptm160) REVERT: Y 190 ARG cc_start: 0.9046 (ptt90) cc_final: 0.8818 (ptt90) REVERT: Z 133 ASP cc_start: 0.6314 (OUTLIER) cc_final: 0.6057 (t0) REVERT: Z 181 ASP cc_start: 0.7817 (t0) cc_final: 0.7306 (t0) REVERT: a 64 ASP cc_start: 0.8266 (m-30) cc_final: 0.7779 (m-30) REVERT: a 82 ARG cc_start: 0.8753 (ptm160) cc_final: 0.8484 (ptm-80) REVERT: a 87 GLN cc_start: 0.7864 (mt0) cc_final: 0.7630 (mt0) REVERT: a 168 LYS cc_start: 0.9433 (OUTLIER) cc_final: 0.9185 (tttt) REVERT: b 66 THR cc_start: 0.9270 (m) cc_final: 0.8898 (p) REVERT: b 73 LYS cc_start: 0.8355 (tttp) cc_final: 0.8072 (tttm) REVERT: b 83 VAL cc_start: 0.9128 (OUTLIER) cc_final: 0.8836 (t) REVERT: b 87 GLN cc_start: 0.8185 (mt0) cc_final: 0.7854 (mt0) REVERT: b 88 MET cc_start: 0.7444 (mmt) cc_final: 0.7156 (mmt) REVERT: b 168 LYS cc_start: 0.9179 (tttt) cc_final: 0.8887 (tttt) REVERT: b 177 ASP cc_start: 0.8381 (p0) cc_final: 0.8162 (p0) REVERT: b 181 ASP cc_start: 0.7809 (t0) cc_final: 0.7378 (t0) REVERT: b 192 ASP cc_start: 0.7967 (t0) cc_final: 0.7732 (t0) REVERT: c 22 ASP cc_start: 0.7713 (p0) cc_final: 0.7110 (p0) REVERT: c 25 LYS cc_start: 0.8828 (ptpt) cc_final: 0.8509 (ptpp) REVERT: c 156 ARG cc_start: 0.8841 (OUTLIER) cc_final: 0.8205 (ptp-170) REVERT: c 177 ASP cc_start: 0.8510 (p0) cc_final: 0.7992 (p0) REVERT: c 181 ASP cc_start: 0.8096 (t0) cc_final: 0.7512 (t0) REVERT: d 73 LYS cc_start: 0.8712 (tttp) cc_final: 0.8371 (tttm) REVERT: d 181 ASP cc_start: 0.7814 (t0) cc_final: 0.7599 (t0) REVERT: e 23 LEU cc_start: 0.8286 (OUTLIER) cc_final: 0.8067 (pp) REVERT: e 155 GLU cc_start: 0.6684 (tp30) cc_final: 0.6442 (tp30) REVERT: e 177 ASP cc_start: 0.7581 (p0) cc_final: 0.7198 (p0) REVERT: e 192 ASP cc_start: 0.8232 (t0) cc_final: 0.7924 (t0) REVERT: f 24 LEU cc_start: 0.8658 (OUTLIER) cc_final: 0.8166 (mt) REVERT: f 43 ASN cc_start: 0.9106 (t0) cc_final: 0.8827 (t0) REVERT: f 132 TYR cc_start: 0.8632 (m-80) cc_final: 0.8234 (m-10) REVERT: f 177 ASP cc_start: 0.8085 (p0) cc_final: 0.7773 (p0) REVERT: g 70 TYR cc_start: 0.9197 (t80) cc_final: 0.8965 (t80) REVERT: g 73 LYS cc_start: 0.8971 (ttpt) cc_final: 0.8517 (tttp) REVERT: g 132 TYR cc_start: 0.8693 (m-10) cc_final: 0.8491 (m-80) REVERT: g 144 LYS cc_start: 0.8458 (mtmt) cc_final: 0.8251 (mtmt) REVERT: g 169 ARG cc_start: 0.8633 (tpt170) cc_final: 0.8173 (tpp80) REVERT: h 22 ASP cc_start: 0.7825 (p0) cc_final: 0.7519 (p0) REVERT: h 66 THR cc_start: 0.8905 (m) cc_final: 0.8688 (p) REVERT: h 177 ASP cc_start: 0.8252 (p0) cc_final: 0.7809 (p0) REVERT: h 181 ASP cc_start: 0.7233 (t0) cc_final: 0.6715 (t0) REVERT: i 20 ASP cc_start: 0.8531 (p0) cc_final: 0.8138 (p0) REVERT: i 160 LEU cc_start: 0.8442 (OUTLIER) cc_final: 0.8143 (pp) REVERT: i 169 ARG cc_start: 0.8407 (tpt170) cc_final: 0.7601 (tpt-90) REVERT: i 177 ASP cc_start: 0.7627 (p0) cc_final: 0.7271 (p0) REVERT: j 29 GLN cc_start: 0.8620 (OUTLIER) cc_final: 0.8273 (tt0) REVERT: j 177 ASP cc_start: 0.8256 (p0) cc_final: 0.7789 (p0) REVERT: k 97 SER cc_start: 0.8377 (p) cc_final: 0.8175 (t) REVERT: k 101 GLU cc_start: 0.7373 (mt-10) cc_final: 0.7077 (mt-10) REVERT: l 21 LYS cc_start: 0.8021 (mtpp) cc_final: 0.7688 (mttm) REVERT: l 34 GLU cc_start: 0.7646 (tm-30) cc_final: 0.7262 (tm-30) REVERT: l 168 LYS cc_start: 0.8856 (tttt) cc_final: 0.8512 (tppt) REVERT: l 177 ASP cc_start: 0.8101 (p0) cc_final: 0.7790 (p0) REVERT: m 70 TYR cc_start: 0.9179 (t80) cc_final: 0.8818 (t80) REVERT: n 41 MET cc_start: 0.8914 (OUTLIER) cc_final: 0.8620 (mtp) REVERT: n 87 GLN cc_start: 0.7778 (mt0) cc_final: 0.7565 (mt0) REVERT: n 130 ILE cc_start: 0.9262 (mm) cc_final: 0.8970 (mt) REVERT: n 177 ASP cc_start: 0.8235 (p0) cc_final: 0.7857 (p0) REVERT: n 181 ASP cc_start: 0.7623 (t0) cc_final: 0.6935 (t0) REVERT: n 187 LEU cc_start: 0.9135 (OUTLIER) cc_final: 0.8698 (pp) REVERT: o 20 ASP cc_start: 0.8396 (p0) cc_final: 0.7852 (p0) REVERT: o 66 THR cc_start: 0.8975 (m) cc_final: 0.8576 (p) REVERT: o 106 TYR cc_start: 0.9068 (m-10) cc_final: 0.8594 (m-80) REVERT: o 155 GLU cc_start: 0.7867 (tp30) cc_final: 0.7608 (tp30) REVERT: p 29 GLN cc_start: 0.8213 (tt0) cc_final: 0.7872 (tt0) REVERT: p 88 MET cc_start: 0.6363 (mtp) cc_final: 0.6123 (mtp) REVERT: p 124 LEU cc_start: 0.8854 (mp) cc_final: 0.8581 (mp) REVERT: q 43 ASN cc_start: 0.8884 (OUTLIER) cc_final: 0.8634 (m-40) REVERT: q 115 GLN cc_start: 0.8571 (mm-40) cc_final: 0.8324 (mt0) REVERT: q 129 HIS cc_start: 0.8113 (m-70) cc_final: 0.7752 (m-70) REVERT: q 155 GLU cc_start: 0.7770 (tp30) cc_final: 0.7426 (tp30) REVERT: q 177 ASP cc_start: 0.8320 (p0) cc_final: 0.7595 (p0) REVERT: r 22 ASP cc_start: 0.7817 (p0) cc_final: 0.7463 (p0) REVERT: r 43 ASN cc_start: 0.9224 (t0) cc_final: 0.8430 (t0) REVERT: r 148 LEU cc_start: 0.9212 (mp) cc_final: 0.8915 (mt) REVERT: r 155 GLU cc_start: 0.7431 (tp30) cc_final: 0.6936 (tp30) REVERT: r 156 ARG cc_start: 0.8580 (ptp-110) cc_final: 0.8359 (ptm160) REVERT: s 73 LYS cc_start: 0.9022 (ttpt) cc_final: 0.8640 (tttp) REVERT: s 88 MET cc_start: 0.7067 (mtp) cc_final: 0.6699 (mtp) REVERT: s 106 TYR cc_start: 0.8975 (m-10) cc_final: 0.8646 (m-10) REVERT: s 162 HIS cc_start: 0.8162 (m-70) cc_final: 0.7709 (m170) REVERT: s 177 ASP cc_start: 0.8319 (p0) cc_final: 0.7397 (p0) REVERT: s 192 ASP cc_start: 0.8032 (t0) cc_final: 0.7517 (t0) REVERT: t 83 VAL cc_start: 0.9424 (OUTLIER) cc_final: 0.9199 (p) REVERT: t 181 ASP cc_start: 0.7470 (t0) cc_final: 0.7103 (t0) REVERT: u 58 ILE cc_start: 0.8934 (mt) cc_final: 0.8704 (mt) REVERT: u 119 THR cc_start: 0.9333 (p) cc_final: 0.9081 (t) REVERT: u 144 LYS cc_start: 0.7774 (mttt) cc_final: 0.7345 (mttt) REVERT: u 175 PHE cc_start: 0.8901 (m-80) cc_final: 0.8630 (m-10) REVERT: v 29 GLN cc_start: 0.8139 (tt0) cc_final: 0.7565 (tt0) REVERT: v 72 ILE cc_start: 0.9227 (mm) cc_final: 0.8997 (mt) outliers start: 334 outliers final: 229 residues processed: 2646 average time/residue: 0.6890 time to fit residues: 3093.9558 Evaluate side-chains 2604 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 2350 time to evaluate : 6.429 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 319 HIS Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain B residue 252 GLU Chi-restraints excluded: chain B residue 265 ASN Chi-restraints excluded: chain B residue 304 GLU Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 211 LEU Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 223 ILE Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain D residue 255 LYS Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 211 LEU Chi-restraints excluded: chain E residue 251 ASP Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 334 VAL Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 181 LYS Chi-restraints excluded: chain F residue 211 LEU Chi-restraints excluded: chain F residue 229 ASN Chi-restraints excluded: chain F residue 255 LYS Chi-restraints excluded: chain F residue 276 SER Chi-restraints excluded: chain G residue 323 VAL Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 211 LEU Chi-restraints excluded: chain H residue 252 GLU Chi-restraints excluded: chain H residue 319 HIS Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain I residue 319 HIS Chi-restraints excluded: chain I residue 323 VAL Chi-restraints excluded: chain J residue 232 ILE Chi-restraints excluded: chain J residue 252 GLU Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 268 SER Chi-restraints excluded: chain K residue 323 VAL Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain L residue 223 ILE Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 232 ILE Chi-restraints excluded: chain M residue 252 GLU Chi-restraints excluded: chain M residue 291 ILE Chi-restraints excluded: chain M residue 334 VAL Chi-restraints excluded: chain N residue 252 GLU Chi-restraints excluded: chain N residue 273 GLU Chi-restraints excluded: chain N residue 294 MET Chi-restraints excluded: chain N residue 319 HIS Chi-restraints excluded: chain N residue 323 VAL Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 227 GLU Chi-restraints excluded: chain O residue 319 HIS Chi-restraints excluded: chain O residue 324 THR Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain P residue 210 VAL Chi-restraints excluded: chain P residue 232 ILE Chi-restraints excluded: chain P residue 274 VAL Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain P residue 361 LEU Chi-restraints excluded: chain Q residue 213 ARG Chi-restraints excluded: chain Q residue 232 ILE Chi-restraints excluded: chain Q residue 252 GLU Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 319 HIS Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain R residue 223 ILE Chi-restraints excluded: chain R residue 232 ILE Chi-restraints excluded: chain R residue 252 GLU Chi-restraints excluded: chain R residue 283 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain S residue 181 LYS Chi-restraints excluded: chain S residue 291 ILE Chi-restraints excluded: chain S residue 292 THR Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 211 LEU Chi-restraints excluded: chain T residue 252 GLU Chi-restraints excluded: chain T residue 282 LEU Chi-restraints excluded: chain T residue 283 MET Chi-restraints excluded: chain T residue 319 HIS Chi-restraints excluded: chain T residue 323 VAL Chi-restraints excluded: chain T residue 328 GLN Chi-restraints excluded: chain U residue 194 LEU Chi-restraints excluded: chain U residue 205 LEU Chi-restraints excluded: chain U residue 252 GLU Chi-restraints excluded: chain U residue 293 LEU Chi-restraints excluded: chain U residue 344 ASP Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 174 ASP Chi-restraints excluded: chain V residue 193 MET Chi-restraints excluded: chain V residue 255 LYS Chi-restraints excluded: chain V residue 274 VAL Chi-restraints excluded: chain V residue 315 SER Chi-restraints excluded: chain V residue 319 HIS Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 194 LEU Chi-restraints excluded: chain W residue 293 LEU Chi-restraints excluded: chain X residue 175 SER Chi-restraints excluded: chain X residue 193 MET Chi-restraints excluded: chain X residue 211 LEU Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain X residue 252 GLU Chi-restraints excluded: chain X residue 255 LYS Chi-restraints excluded: chain X residue 268 SER Chi-restraints excluded: chain X residue 319 HIS Chi-restraints excluded: chain X residue 323 VAL Chi-restraints excluded: chain X residue 336 ILE Chi-restraints excluded: chain Y residue 62 GLU Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 178 VAL Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 173 ASN Chi-restraints excluded: chain Z residue 177 ASP Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 69 VAL Chi-restraints excluded: chain a residue 88 MET Chi-restraints excluded: chain a residue 101 GLU Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 168 LYS Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 131 SER Chi-restraints excluded: chain b residue 185 VAL Chi-restraints excluded: chain c residue 36 ILE Chi-restraints excluded: chain c residue 83 VAL Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 156 ARG Chi-restraints excluded: chain c residue 185 VAL Chi-restraints excluded: chain d residue 25 LYS Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 114 GLU Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 62 GLU Chi-restraints excluded: chain e residue 83 VAL Chi-restraints excluded: chain e residue 97 SER Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 187 LEU Chi-restraints excluded: chain e residue 195 LEU Chi-restraints excluded: chain f residue 24 LEU Chi-restraints excluded: chain f residue 62 GLU Chi-restraints excluded: chain f residue 83 VAL Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 134 ILE Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain g residue 62 GLU Chi-restraints excluded: chain g residue 114 GLU Chi-restraints excluded: chain g residue 131 SER Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 185 VAL Chi-restraints excluded: chain h residue 38 VAL Chi-restraints excluded: chain h residue 62 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 178 VAL Chi-restraints excluded: chain h residue 185 VAL Chi-restraints excluded: chain h residue 187 LEU Chi-restraints excluded: chain i residue 38 VAL Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 133 ASP Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 VAL Chi-restraints excluded: chain j residue 29 GLN Chi-restraints excluded: chain j residue 38 VAL Chi-restraints excluded: chain j residue 58 ILE Chi-restraints excluded: chain j residue 83 VAL Chi-restraints excluded: chain j residue 114 GLU Chi-restraints excluded: chain j residue 120 MET Chi-restraints excluded: chain j residue 178 VAL Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain k residue 62 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain k residue 133 ASP Chi-restraints excluded: chain k residue 167 ILE Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 62 GLU Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 114 GLU Chi-restraints excluded: chain l residue 149 SER Chi-restraints excluded: chain l residue 175 PHE Chi-restraints excluded: chain l residue 202 VAL Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain m residue 118 GLN Chi-restraints excluded: chain m residue 155 GLU Chi-restraints excluded: chain m residue 163 GLN Chi-restraints excluded: chain n residue 41 MET Chi-restraints excluded: chain n residue 44 ILE Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 178 VAL Chi-restraints excluded: chain n residue 185 VAL Chi-restraints excluded: chain n residue 187 LEU Chi-restraints excluded: chain n residue 202 VAL Chi-restraints excluded: chain o residue 30 GLU Chi-restraints excluded: chain o residue 44 ILE Chi-restraints excluded: chain o residue 105 LEU Chi-restraints excluded: chain o residue 114 GLU Chi-restraints excluded: chain o residue 178 VAL Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 187 LEU Chi-restraints excluded: chain q residue 43 ASN Chi-restraints excluded: chain q residue 62 GLU Chi-restraints excluded: chain q residue 83 VAL Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 120 MET Chi-restraints excluded: chain q residue 149 SER Chi-restraints excluded: chain r residue 62 GLU Chi-restraints excluded: chain r residue 110 GLU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 125 SER Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 202 VAL Chi-restraints excluded: chain s residue 38 VAL Chi-restraints excluded: chain s residue 114 GLU Chi-restraints excluded: chain s residue 164 ILE Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 178 VAL Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 196 GLN Chi-restraints excluded: chain u residue 36 ILE Chi-restraints excluded: chain u residue 41 MET Chi-restraints excluded: chain u residue 83 VAL Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain v residue 38 VAL Chi-restraints excluded: chain v residue 62 GLU Chi-restraints excluded: chain v residue 110 GLU Chi-restraints excluded: chain v residue 114 GLU Chi-restraints excluded: chain v residue 130 ILE Chi-restraints excluded: chain v residue 185 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 288 optimal weight: 2.9990 chunk 772 optimal weight: 0.0470 chunk 169 optimal weight: 2.9990 chunk 503 optimal weight: 2.9990 chunk 211 optimal weight: 3.9990 chunk 859 optimal weight: 3.9990 chunk 713 optimal weight: 1.9990 chunk 397 optimal weight: 2.9990 chunk 71 optimal weight: 1.9990 chunk 284 optimal weight: 0.8980 chunk 451 optimal weight: 0.9980 overall best weight: 1.1882 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 309 GLN K 219 ASN K 229 ASN L 229 ASN ** M 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 318 ASN T 309 GLN W 229 ASN Y 43 ASN Y 87 GLN Y 163 GLN Z 40 GLN Z 162 HIS Z 163 GLN Z 173 ASN d 162 HIS d 163 GLN e 40 GLN e 163 GLN g 163 GLN h 118 GLN j 29 GLN j 43 ASN k 29 GLN m 29 GLN n 29 GLN p 87 GLN q 163 GLN s 115 GLN s 163 GLN t 196 GLN u 194 GLN v 43 ASN v 173 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8214 moved from start: 0.4697 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 74160 Z= 0.235 Angle : 0.548 8.118 100392 Z= 0.284 Chirality : 0.044 0.269 10944 Planarity : 0.003 0.043 13200 Dihedral : 4.235 23.066 10129 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 5.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 4.93 % Allowed : 19.64 % Favored : 75.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.03 (0.09), residues: 8976 helix: -0.58 (0.09), residues: 3120 sheet: -0.41 (0.11), residues: 2376 loop : -0.74 (0.10), residues: 3480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 206 HIS 0.005 0.001 HIS d 162 PHE 0.017 0.001 PHE O 357 TYR 0.020 0.001 TYR s 70 ARG 0.008 0.001 ARG O 340 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2811 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 2430 time to evaluate : 6.335 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: A 228 GLU cc_start: 0.8052 (tp30) cc_final: 0.7707 (tp30) REVERT: A 346 TYR cc_start: 0.8968 (t80) cc_final: 0.8663 (t80) REVERT: B 184 PHE cc_start: 0.9010 (m-10) cc_final: 0.8717 (m-80) REVERT: B 211 LEU cc_start: 0.8827 (OUTLIER) cc_final: 0.8375 (mm) REVERT: B 225 GLU cc_start: 0.7491 (tm-30) cc_final: 0.6786 (tm-30) REVERT: B 229 ASN cc_start: 0.7719 (t0) cc_final: 0.7418 (t0) REVERT: B 350 TRP cc_start: 0.8742 (m100) cc_final: 0.8482 (m100) REVERT: C 174 ASP cc_start: 0.7030 (p0) cc_final: 0.6824 (p0) REVERT: C 236 LEU cc_start: 0.8913 (tp) cc_final: 0.8707 (tp) REVERT: C 261 SER cc_start: 0.8311 (t) cc_final: 0.8043 (t) REVERT: C 304 GLU cc_start: 0.7893 (tt0) cc_final: 0.7615 (tt0) REVERT: C 326 VAL cc_start: 0.9332 (t) cc_final: 0.8896 (m) REVERT: D 182 GLU cc_start: 0.7158 (mm-30) cc_final: 0.6836 (tm-30) REVERT: D 225 GLU cc_start: 0.7785 (tm-30) cc_final: 0.7563 (tt0) REVERT: D 228 GLU cc_start: 0.7939 (tp30) cc_final: 0.7494 (tp30) REVERT: D 239 TYR cc_start: 0.8726 (m-10) cc_final: 0.8052 (m-80) REVERT: E 182 GLU cc_start: 0.7024 (tp30) cc_final: 0.6730 (tp30) REVERT: E 203 ASP cc_start: 0.8227 (m-30) cc_final: 0.7903 (m-30) REVERT: F 239 TYR cc_start: 0.8964 (m-10) cc_final: 0.8392 (m-10) REVERT: F 294 MET cc_start: 0.7412 (mtp) cc_final: 0.7141 (mtp) REVERT: G 173 LEU cc_start: 0.9042 (tp) cc_final: 0.8830 (tp) REVERT: G 318 ASN cc_start: 0.8443 (m-40) cc_final: 0.8191 (m-40) REVERT: H 175 SER cc_start: 0.8158 (t) cc_final: 0.7919 (t) REVERT: H 176 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8605 (mm) REVERT: H 203 ASP cc_start: 0.7636 (m-30) cc_final: 0.7367 (m-30) REVERT: H 344 ASP cc_start: 0.7831 (m-30) cc_final: 0.7410 (m-30) REVERT: H 355 VAL cc_start: 0.8617 (OUTLIER) cc_final: 0.8289 (p) REVERT: I 194 LEU cc_start: 0.8106 (tt) cc_final: 0.7897 (tp) REVERT: I 205 LEU cc_start: 0.8793 (mt) cc_final: 0.8392 (mp) REVERT: I 283 MET cc_start: 0.8609 (mtm) cc_final: 0.8205 (mtp) REVERT: K 229 ASN cc_start: 0.8607 (OUTLIER) cc_final: 0.8264 (t0) REVERT: L 175 SER cc_start: 0.7413 (t) cc_final: 0.7181 (t) REVERT: L 201 GLU cc_start: 0.6425 (tm-30) cc_final: 0.5918 (tm-30) REVERT: L 271 GLU cc_start: 0.7437 (pm20) cc_final: 0.7096 (pm20) REVERT: M 201 GLU cc_start: 0.6685 (tm-30) cc_final: 0.6149 (tm-30) REVERT: M 347 TYR cc_start: 0.8129 (t80) cc_final: 0.7905 (t80) REVERT: N 273 GLU cc_start: 0.5942 (OUTLIER) cc_final: 0.5673 (mt-10) REVERT: N 294 MET cc_start: 0.7363 (OUTLIER) cc_final: 0.6933 (ptp) REVERT: N 333 ASP cc_start: 0.4945 (OUTLIER) cc_final: 0.4730 (t70) REVERT: O 172 GLU cc_start: 0.8071 (tm-30) cc_final: 0.7776 (tm-30) REVERT: O 174 ASP cc_start: 0.7951 (p0) cc_final: 0.7164 (p0) REVERT: O 191 ASP cc_start: 0.8131 (p0) cc_final: 0.7750 (p0) REVERT: O 215 ASP cc_start: 0.7938 (p0) cc_final: 0.7622 (p0) REVERT: O 227 GLU cc_start: 0.7510 (OUTLIER) cc_final: 0.7228 (tm-30) REVERT: O 230 LYS cc_start: 0.9030 (mtmt) cc_final: 0.8508 (mtmt) REVERT: O 347 TYR cc_start: 0.8454 (t80) cc_final: 0.8195 (t80) REVERT: P 191 ASP cc_start: 0.8765 (p0) cc_final: 0.8388 (p0) REVERT: P 237 ASP cc_start: 0.8646 (t0) cc_final: 0.8415 (t0) REVERT: P 282 LEU cc_start: 0.9219 (tp) cc_final: 0.8973 (tt) REVERT: Q 213 ARG cc_start: 0.8863 (OUTLIER) cc_final: 0.8551 (ttp-110) REVERT: Q 225 GLU cc_start: 0.7827 (tm-30) cc_final: 0.7481 (tt0) REVERT: Q 245 TYR cc_start: 0.8919 (p90) cc_final: 0.8681 (p90) REVERT: Q 326 VAL cc_start: 0.9640 (t) cc_final: 0.9318 (m) REVERT: R 229 ASN cc_start: 0.8485 (t0) cc_final: 0.8056 (t0) REVERT: R 236 LEU cc_start: 0.9122 (tp) cc_final: 0.8808 (mt) REVERT: R 237 ASP cc_start: 0.8301 (t0) cc_final: 0.8080 (t0) REVERT: S 201 GLU cc_start: 0.6990 (tm-30) cc_final: 0.6408 (tm-30) REVERT: S 355 VAL cc_start: 0.8657 (OUTLIER) cc_final: 0.8406 (p) REVERT: S 357 PHE cc_start: 0.9253 (m-80) cc_final: 0.9032 (m-80) REVERT: T 179 GLN cc_start: 0.8175 (tp40) cc_final: 0.7304 (tp40) REVERT: T 193 MET cc_start: 0.6851 (tpp) cc_final: 0.6499 (ttp) REVERT: T 201 GLU cc_start: 0.6316 (tm-30) cc_final: 0.5876 (tm-30) REVERT: U 191 ASP cc_start: 0.8673 (p0) cc_final: 0.8172 (p0) REVERT: U 215 ASP cc_start: 0.8222 (p0) cc_final: 0.7879 (p0) REVERT: U 298 THR cc_start: 0.9080 (p) cc_final: 0.8700 (p) REVERT: U 362 LYS cc_start: 0.7625 (ptpp) cc_final: 0.6529 (ptpp) REVERT: V 227 GLU cc_start: 0.7198 (OUTLIER) cc_final: 0.6879 (tt0) REVERT: V 282 LEU cc_start: 0.8970 (tt) cc_final: 0.8763 (tp) REVERT: V 344 ASP cc_start: 0.7500 (m-30) cc_final: 0.7051 (m-30) REVERT: W 225 GLU cc_start: 0.7638 (tm-30) cc_final: 0.6931 (tt0) REVERT: W 237 ASP cc_start: 0.7740 (t0) cc_final: 0.7491 (t0) REVERT: W 344 ASP cc_start: 0.7351 (m-30) cc_final: 0.7127 (m-30) REVERT: W 355 VAL cc_start: 0.8597 (OUTLIER) cc_final: 0.8369 (p) REVERT: X 184 PHE cc_start: 0.8813 (m-10) cc_final: 0.8587 (m-80) REVERT: X 193 MET cc_start: 0.6478 (OUTLIER) cc_final: 0.6268 (ttp) REVERT: X 201 GLU cc_start: 0.6120 (tm-30) cc_final: 0.5714 (tm-30) REVERT: X 205 LEU cc_start: 0.9087 (mt) cc_final: 0.8628 (mp) REVERT: X 239 TYR cc_start: 0.8931 (m-10) cc_final: 0.8498 (m-80) REVERT: X 296 ASP cc_start: 0.8811 (t0) cc_final: 0.8583 (t0) REVERT: Y 22 ASP cc_start: 0.7788 (p0) cc_final: 0.7387 (p0) REVERT: Y 82 ARG cc_start: 0.8383 (ptm160) cc_final: 0.8140 (ptm160) REVERT: Y 110 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7522 (mt-10) REVERT: Y 190 ARG cc_start: 0.9035 (ptt90) cc_final: 0.8816 (ttp80) REVERT: Z 133 ASP cc_start: 0.7352 (OUTLIER) cc_final: 0.7131 (t0) REVERT: Z 181 ASP cc_start: 0.7923 (t0) cc_final: 0.7402 (t0) REVERT: Z 187 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8595 (pp) REVERT: a 31 GLN cc_start: 0.8434 (mt0) cc_final: 0.7993 (mt0) REVERT: a 64 ASP cc_start: 0.8279 (m-30) cc_final: 0.7890 (m-30) REVERT: a 82 ARG cc_start: 0.8914 (ptm160) cc_final: 0.8698 (ptm160) REVERT: a 87 GLN cc_start: 0.7911 (mt0) cc_final: 0.7691 (mt0) REVERT: b 66 THR cc_start: 0.9258 (m) cc_final: 0.8891 (p) REVERT: b 73 LYS cc_start: 0.8456 (tttp) cc_final: 0.8112 (tttm) REVERT: b 87 GLN cc_start: 0.8263 (mt0) cc_final: 0.7930 (mt0) REVERT: b 168 LYS cc_start: 0.9245 (tttt) cc_final: 0.8943 (tttt) REVERT: b 177 ASP cc_start: 0.8349 (p0) cc_final: 0.8125 (p0) REVERT: b 181 ASP cc_start: 0.7995 (t0) cc_final: 0.7554 (t0) REVERT: c 22 ASP cc_start: 0.7850 (p0) cc_final: 0.7302 (p0) REVERT: c 25 LYS cc_start: 0.8878 (ptpt) cc_final: 0.8544 (ptpp) REVERT: c 156 ARG cc_start: 0.8894 (OUTLIER) cc_final: 0.8214 (ptp-170) REVERT: c 177 ASP cc_start: 0.8484 (p0) cc_final: 0.8045 (p0) REVERT: c 181 ASP cc_start: 0.8143 (t0) cc_final: 0.7552 (t0) REVERT: d 73 LYS cc_start: 0.8662 (tttp) cc_final: 0.8412 (tttm) REVERT: d 181 ASP cc_start: 0.7861 (t0) cc_final: 0.7651 (t0) REVERT: e 23 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.8028 (pp) REVERT: e 155 GLU cc_start: 0.6635 (tp30) cc_final: 0.6375 (tp30) REVERT: e 177 ASP cc_start: 0.7647 (p0) cc_final: 0.7235 (p0) REVERT: e 192 ASP cc_start: 0.8330 (t0) cc_final: 0.8052 (t0) REVERT: f 24 LEU cc_start: 0.8741 (OUTLIER) cc_final: 0.8174 (mt) REVERT: f 43 ASN cc_start: 0.9149 (t0) cc_final: 0.8844 (t0) REVERT: f 177 ASP cc_start: 0.7630 (p0) cc_final: 0.7345 (p0) REVERT: f 181 ASP cc_start: 0.7040 (t0) cc_final: 0.6607 (t0) REVERT: g 70 TYR cc_start: 0.9219 (t80) cc_final: 0.9001 (t80) REVERT: g 73 LYS cc_start: 0.8974 (ttpt) cc_final: 0.8516 (tttp) REVERT: g 132 TYR cc_start: 0.8741 (m-10) cc_final: 0.8510 (m-80) REVERT: g 144 LYS cc_start: 0.8487 (mtmt) cc_final: 0.8276 (mtmt) REVERT: g 169 ARG cc_start: 0.8715 (tpt170) cc_final: 0.8307 (tpp80) REVERT: h 22 ASP cc_start: 0.7848 (p0) cc_final: 0.7581 (p0) REVERT: h 66 THR cc_start: 0.8954 (m) cc_final: 0.8734 (p) REVERT: h 134 ILE cc_start: 0.8263 (OUTLIER) cc_final: 0.8052 (pt) REVERT: h 177 ASP cc_start: 0.8320 (p0) cc_final: 0.7881 (p0) REVERT: h 181 ASP cc_start: 0.7233 (t0) cc_final: 0.6739 (t0) REVERT: i 20 ASP cc_start: 0.8587 (p0) cc_final: 0.8185 (p0) REVERT: i 160 LEU cc_start: 0.8410 (OUTLIER) cc_final: 0.8084 (pp) REVERT: i 177 ASP cc_start: 0.7632 (p0) cc_final: 0.7267 (p0) REVERT: j 29 GLN cc_start: 0.8513 (OUTLIER) cc_final: 0.8191 (tt0) REVERT: j 177 ASP cc_start: 0.8249 (p0) cc_final: 0.7793 (p0) REVERT: k 101 GLU cc_start: 0.7439 (mt-10) cc_final: 0.7148 (mt-10) REVERT: l 21 LYS cc_start: 0.8167 (mtpp) cc_final: 0.7840 (mttm) REVERT: l 22 ASP cc_start: 0.7645 (p0) cc_final: 0.7258 (p0) REVERT: l 34 GLU cc_start: 0.7651 (tm-30) cc_final: 0.7321 (tm-30) REVERT: l 43 ASN cc_start: 0.9068 (t0) cc_final: 0.8375 (t0) REVERT: l 168 LYS cc_start: 0.8922 (tttt) cc_final: 0.8565 (tppt) REVERT: l 177 ASP cc_start: 0.8117 (p0) cc_final: 0.7804 (p0) REVERT: m 70 TYR cc_start: 0.9185 (t80) cc_final: 0.8834 (t80) REVERT: n 87 GLN cc_start: 0.7846 (mt0) cc_final: 0.7560 (mt0) REVERT: n 177 ASP cc_start: 0.8278 (p0) cc_final: 0.7923 (p0) REVERT: n 181 ASP cc_start: 0.7703 (t0) cc_final: 0.7050 (t0) REVERT: n 187 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8616 (pp) REVERT: o 20 ASP cc_start: 0.8391 (p0) cc_final: 0.7917 (p0) REVERT: o 66 THR cc_start: 0.9007 (m) cc_final: 0.8554 (p) REVERT: o 106 TYR cc_start: 0.9098 (m-10) cc_final: 0.8692 (m-80) REVERT: o 155 GLU cc_start: 0.8002 (tp30) cc_final: 0.7767 (tp30) REVERT: p 29 GLN cc_start: 0.8312 (tt0) cc_final: 0.7741 (tt0) REVERT: p 88 MET cc_start: 0.6551 (mtp) cc_final: 0.6174 (mtp) REVERT: p 112 ARG cc_start: 0.8762 (ttt180) cc_final: 0.8533 (ttt180) REVERT: p 124 LEU cc_start: 0.8882 (mp) cc_final: 0.8597 (mp) REVERT: p 160 LEU cc_start: 0.8454 (OUTLIER) cc_final: 0.8213 (pp) REVERT: q 84 GLU cc_start: 0.5947 (mt-10) cc_final: 0.5333 (mt-10) REVERT: q 115 GLN cc_start: 0.8709 (mm-40) cc_final: 0.8446 (mm110) REVERT: q 155 GLU cc_start: 0.7789 (tp30) cc_final: 0.7470 (tp30) REVERT: r 22 ASP cc_start: 0.7803 (p0) cc_final: 0.7475 (p0) REVERT: r 34 GLU cc_start: 0.7384 (tm-30) cc_final: 0.7128 (tm-30) REVERT: r 155 GLU cc_start: 0.7406 (tp30) cc_final: 0.6981 (tp30) REVERT: r 156 ARG cc_start: 0.8556 (ptp-110) cc_final: 0.8269 (ptm160) REVERT: s 73 LYS cc_start: 0.9042 (ttpt) cc_final: 0.8598 (tttp) REVERT: s 88 MET cc_start: 0.7131 (OUTLIER) cc_final: 0.6684 (mtp) REVERT: s 106 TYR cc_start: 0.8965 (m-10) cc_final: 0.8743 (m-10) REVERT: s 162 HIS cc_start: 0.8182 (m-70) cc_final: 0.7711 (m170) REVERT: s 177 ASP cc_start: 0.8347 (p0) cc_final: 0.7445 (p0) REVERT: s 192 ASP cc_start: 0.8078 (t0) cc_final: 0.7588 (t0) REVERT: t 83 VAL cc_start: 0.9477 (OUTLIER) cc_final: 0.9274 (p) REVERT: t 181 ASP cc_start: 0.7606 (t0) cc_final: 0.7209 (t0) REVERT: u 119 THR cc_start: 0.9380 (p) cc_final: 0.9105 (t) REVERT: u 144 LYS cc_start: 0.7245 (mttt) cc_final: 0.6831 (mttt) REVERT: u 175 PHE cc_start: 0.8975 (m-80) cc_final: 0.8712 (m-10) REVERT: v 29 GLN cc_start: 0.8290 (tt0) cc_final: 0.7722 (tt0) outliers start: 381 outliers final: 291 residues processed: 2620 average time/residue: 0.7212 time to fit residues: 3225.1555 Evaluate side-chains 2680 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 316 poor density : 2364 time to evaluate : 6.407 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain A residue 219 ASN Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 292 THR Chi-restraints excluded: chain A residue 319 HIS Chi-restraints excluded: chain A residue 348 ARG Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain A residue 356 GLN Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 252 GLU Chi-restraints excluded: chain B residue 265 ASN Chi-restraints excluded: chain B residue 304 GLU Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 211 LEU Chi-restraints excluded: chain C residue 223 ILE Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 344 ASP Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain D residue 174 ASP Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain D residue 291 ILE Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 211 LEU Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 251 ASP Chi-restraints excluded: chain E residue 283 MET Chi-restraints excluded: chain E residue 323 VAL Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 334 VAL Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 181 LYS Chi-restraints excluded: chain F residue 193 MET Chi-restraints excluded: chain F residue 252 GLU Chi-restraints excluded: chain F residue 255 LYS Chi-restraints excluded: chain F residue 276 SER Chi-restraints excluded: chain F residue 319 HIS Chi-restraints excluded: chain G residue 232 ILE Chi-restraints excluded: chain G residue 323 VAL Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 211 LEU Chi-restraints excluded: chain H residue 252 GLU Chi-restraints excluded: chain H residue 319 HIS Chi-restraints excluded: chain H residue 323 VAL Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 323 VAL Chi-restraints excluded: chain I residue 324 THR Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain J residue 232 ILE Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 252 GLU Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 223 ILE Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 293 LEU Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 323 VAL Chi-restraints excluded: chain L residue 223 ILE Chi-restraints excluded: chain L residue 309 GLN Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 252 GLU Chi-restraints excluded: chain M residue 291 ILE Chi-restraints excluded: chain M residue 334 VAL Chi-restraints excluded: chain M residue 341 GLN Chi-restraints excluded: chain N residue 211 LEU Chi-restraints excluded: chain N residue 252 GLU Chi-restraints excluded: chain N residue 273 GLU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain N residue 294 MET Chi-restraints excluded: chain N residue 319 HIS Chi-restraints excluded: chain N residue 323 VAL Chi-restraints excluded: chain N residue 333 ASP Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 176 LEU Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 227 GLU Chi-restraints excluded: chain O residue 319 HIS Chi-restraints excluded: chain O residue 324 THR Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 176 LEU Chi-restraints excluded: chain P residue 210 VAL Chi-restraints excluded: chain P residue 232 ILE Chi-restraints excluded: chain P residue 274 VAL Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain P residue 361 LEU Chi-restraints excluded: chain Q residue 213 ARG Chi-restraints excluded: chain Q residue 232 ILE Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 319 HIS Chi-restraints excluded: chain Q residue 334 VAL Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain R residue 181 LYS Chi-restraints excluded: chain R residue 223 ILE Chi-restraints excluded: chain R residue 232 ILE Chi-restraints excluded: chain R residue 252 GLU Chi-restraints excluded: chain R residue 283 MET Chi-restraints excluded: chain R residue 298 THR Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain S residue 181 LYS Chi-restraints excluded: chain S residue 291 ILE Chi-restraints excluded: chain S residue 292 THR Chi-restraints excluded: chain S residue 336 ILE Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 233 SER Chi-restraints excluded: chain T residue 252 GLU Chi-restraints excluded: chain T residue 282 LEU Chi-restraints excluded: chain T residue 283 MET Chi-restraints excluded: chain T residue 293 LEU Chi-restraints excluded: chain T residue 319 HIS Chi-restraints excluded: chain U residue 194 LEU Chi-restraints excluded: chain U residue 205 LEU Chi-restraints excluded: chain U residue 232 ILE Chi-restraints excluded: chain U residue 252 GLU Chi-restraints excluded: chain U residue 293 LEU Chi-restraints excluded: chain U residue 323 VAL Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain U residue 356 GLN Chi-restraints excluded: chain V residue 174 ASP Chi-restraints excluded: chain V residue 193 MET Chi-restraints excluded: chain V residue 217 ASP Chi-restraints excluded: chain V residue 227 GLU Chi-restraints excluded: chain V residue 232 ILE Chi-restraints excluded: chain V residue 255 LYS Chi-restraints excluded: chain V residue 268 SER Chi-restraints excluded: chain V residue 274 VAL Chi-restraints excluded: chain V residue 298 THR Chi-restraints excluded: chain V residue 315 SER Chi-restraints excluded: chain V residue 319 HIS Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 194 LEU Chi-restraints excluded: chain W residue 293 LEU Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 174 ASP Chi-restraints excluded: chain X residue 193 MET Chi-restraints excluded: chain X residue 211 LEU Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain X residue 252 GLU Chi-restraints excluded: chain X residue 255 LYS Chi-restraints excluded: chain X residue 268 SER Chi-restraints excluded: chain X residue 336 ILE Chi-restraints excluded: chain Y residue 38 VAL Chi-restraints excluded: chain Y residue 62 GLU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 178 VAL Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 173 ASN Chi-restraints excluded: chain Z residue 177 ASP Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain Z residue 187 LEU Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 88 MET Chi-restraints excluded: chain a residue 101 GLU Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 168 LYS Chi-restraints excluded: chain a residue 179 ASP Chi-restraints excluded: chain b residue 44 ILE Chi-restraints excluded: chain b residue 131 SER Chi-restraints excluded: chain b residue 185 VAL Chi-restraints excluded: chain c residue 36 ILE Chi-restraints excluded: chain c residue 51 SER Chi-restraints excluded: chain c residue 83 VAL Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 156 ARG Chi-restraints excluded: chain c residue 185 VAL Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 104 ARG Chi-restraints excluded: chain d residue 134 ILE Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 62 GLU Chi-restraints excluded: chain e residue 83 VAL Chi-restraints excluded: chain e residue 97 SER Chi-restraints excluded: chain e residue 133 ASP Chi-restraints excluded: chain e residue 178 VAL Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 187 LEU Chi-restraints excluded: chain e residue 195 LEU Chi-restraints excluded: chain f residue 24 LEU Chi-restraints excluded: chain f residue 62 GLU Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 134 ILE Chi-restraints excluded: chain f residue 149 SER Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain g residue 62 GLU Chi-restraints excluded: chain g residue 114 GLU Chi-restraints excluded: chain g residue 118 GLN Chi-restraints excluded: chain g residue 131 SER Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 185 VAL Chi-restraints excluded: chain g residue 187 LEU Chi-restraints excluded: chain h residue 23 LEU Chi-restraints excluded: chain h residue 38 VAL Chi-restraints excluded: chain h residue 62 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 134 ILE Chi-restraints excluded: chain h residue 178 VAL Chi-restraints excluded: chain h residue 185 VAL Chi-restraints excluded: chain h residue 187 LEU Chi-restraints excluded: chain i residue 36 ILE Chi-restraints excluded: chain i residue 38 VAL Chi-restraints excluded: chain i residue 45 GLU Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 VAL Chi-restraints excluded: chain j residue 29 GLN Chi-restraints excluded: chain j residue 38 VAL Chi-restraints excluded: chain j residue 58 ILE Chi-restraints excluded: chain j residue 83 VAL Chi-restraints excluded: chain j residue 114 GLU Chi-restraints excluded: chain j residue 119 THR Chi-restraints excluded: chain j residue 120 MET Chi-restraints excluded: chain j residue 178 VAL Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain k residue 62 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain k residue 131 SER Chi-restraints excluded: chain k residue 133 ASP Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 62 GLU Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 114 GLU Chi-restraints excluded: chain l residue 134 ILE Chi-restraints excluded: chain l residue 149 SER Chi-restraints excluded: chain l residue 175 PHE Chi-restraints excluded: chain l residue 202 VAL Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain m residue 118 GLN Chi-restraints excluded: chain m residue 131 SER Chi-restraints excluded: chain m residue 155 GLU Chi-restraints excluded: chain m residue 163 GLN Chi-restraints excluded: chain m residue 200 THR Chi-restraints excluded: chain n residue 44 ILE Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 174 SER Chi-restraints excluded: chain n residue 178 VAL Chi-restraints excluded: chain n residue 185 VAL Chi-restraints excluded: chain n residue 187 LEU Chi-restraints excluded: chain n residue 202 VAL Chi-restraints excluded: chain o residue 30 GLU Chi-restraints excluded: chain o residue 44 ILE Chi-restraints excluded: chain o residue 105 LEU Chi-restraints excluded: chain o residue 114 GLU Chi-restraints excluded: chain o residue 178 VAL Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain p residue 30 GLU Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 187 LEU Chi-restraints excluded: chain q residue 83 VAL Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 120 MET Chi-restraints excluded: chain q residue 149 SER Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain q residue 195 LEU Chi-restraints excluded: chain r residue 62 GLU Chi-restraints excluded: chain r residue 110 GLU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 125 SER Chi-restraints excluded: chain r residue 164 ILE Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain r residue 202 VAL Chi-restraints excluded: chain s residue 38 VAL Chi-restraints excluded: chain s residue 83 VAL Chi-restraints excluded: chain s residue 88 MET Chi-restraints excluded: chain s residue 109 ILE Chi-restraints excluded: chain s residue 114 GLU Chi-restraints excluded: chain s residue 164 ILE Chi-restraints excluded: chain s residue 178 VAL Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 178 VAL Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 196 GLN Chi-restraints excluded: chain u residue 36 ILE Chi-restraints excluded: chain u residue 38 VAL Chi-restraints excluded: chain u residue 41 MET Chi-restraints excluded: chain u residue 83 VAL Chi-restraints excluded: chain u residue 110 GLU Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain v residue 38 VAL Chi-restraints excluded: chain v residue 62 GLU Chi-restraints excluded: chain v residue 88 MET Chi-restraints excluded: chain v residue 110 GLU Chi-restraints excluded: chain v residue 114 GLU Chi-restraints excluded: chain v residue 185 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 828 optimal weight: 2.9990 chunk 96 optimal weight: 0.9980 chunk 489 optimal weight: 0.6980 chunk 627 optimal weight: 0.9990 chunk 486 optimal weight: 3.9990 chunk 723 optimal weight: 0.7980 chunk 479 optimal weight: 0.8980 chunk 855 optimal weight: 5.9990 chunk 535 optimal weight: 1.9990 chunk 521 optimal weight: 0.1980 chunk 395 optimal weight: 0.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 229 ASN K 219 ASN L 229 ASN ** M 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 341 GLN T 309 GLN Y 87 GLN Y 194 GLN Z 162 HIS Z 163 GLN ** Z 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 162 HIS e 29 GLN e 76 GLN f 163 GLN g 40 GLN g 163 GLN h 118 GLN i 163 GLN j 29 GLN m 29 GLN m 163 GLN n 29 GLN o 87 GLN p 87 GLN p 163 GLN q 43 ASN q 163 GLN s 40 GLN s 163 GLN u 40 GLN u 194 GLN v 173 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8187 moved from start: 0.4831 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 74160 Z= 0.174 Angle : 0.525 9.286 100392 Z= 0.272 Chirality : 0.043 0.271 10944 Planarity : 0.003 0.069 13200 Dihedral : 4.086 23.345 10129 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 5.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.83 % Favored : 97.17 % Rotamer: Outliers : 4.57 % Allowed : 20.54 % Favored : 74.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.09), residues: 8976 helix: -0.28 (0.09), residues: 3120 sheet: -0.08 (0.11), residues: 2232 loop : -0.74 (0.10), residues: 3624 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP M 206 HIS 0.004 0.001 HIS M 319 PHE 0.011 0.001 PHE O 357 TYR 0.019 0.001 TYR f 70 ARG 0.007 0.000 ARG g 80 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2765 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 2412 time to evaluate : 6.476 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 346 TYR cc_start: 0.8987 (t80) cc_final: 0.8654 (t80) REVERT: B 184 PHE cc_start: 0.8918 (m-10) cc_final: 0.8717 (m-80) REVERT: B 211 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.7801 (mm) REVERT: B 225 GLU cc_start: 0.7442 (tm-30) cc_final: 0.6733 (tm-30) REVERT: C 236 LEU cc_start: 0.8875 (tp) cc_final: 0.8653 (tp) REVERT: C 261 SER cc_start: 0.8317 (t) cc_final: 0.7954 (t) REVERT: C 304 GLU cc_start: 0.7864 (tt0) cc_final: 0.7602 (tt0) REVERT: D 182 GLU cc_start: 0.7162 (mm-30) cc_final: 0.6857 (tm-30) REVERT: D 228 GLU cc_start: 0.7954 (tp30) cc_final: 0.7254 (tp30) REVERT: D 239 TYR cc_start: 0.8760 (m-10) cc_final: 0.8126 (m-80) REVERT: D 282 LEU cc_start: 0.9243 (tp) cc_final: 0.9006 (tt) REVERT: E 182 GLU cc_start: 0.6993 (tp30) cc_final: 0.6742 (tp30) REVERT: E 203 ASP cc_start: 0.8219 (m-30) cc_final: 0.7765 (m-30) REVERT: F 239 TYR cc_start: 0.8937 (m-10) cc_final: 0.8328 (m-10) REVERT: F 294 MET cc_start: 0.7316 (mtp) cc_final: 0.7012 (mtp) REVERT: G 173 LEU cc_start: 0.9024 (tp) cc_final: 0.8755 (tp) REVERT: G 318 ASN cc_start: 0.8587 (m-40) cc_final: 0.8366 (m-40) REVERT: G 347 TYR cc_start: 0.8416 (t80) cc_final: 0.7938 (t80) REVERT: H 176 LEU cc_start: 0.8902 (OUTLIER) cc_final: 0.8634 (mm) REVERT: H 203 ASP cc_start: 0.7721 (m-30) cc_final: 0.7179 (m-30) REVERT: H 344 ASP cc_start: 0.7849 (m-30) cc_final: 0.7288 (m-30) REVERT: H 355 VAL cc_start: 0.8590 (OUTLIER) cc_final: 0.8242 (p) REVERT: I 205 LEU cc_start: 0.8700 (mt) cc_final: 0.8414 (mp) REVERT: I 283 MET cc_start: 0.8538 (mtm) cc_final: 0.8165 (mtp) REVERT: I 319 HIS cc_start: 0.7926 (OUTLIER) cc_final: 0.7132 (p-80) REVERT: L 201 GLU cc_start: 0.6478 (tm-30) cc_final: 0.6008 (tm-30) REVERT: M 201 GLU cc_start: 0.6592 (tm-30) cc_final: 0.6067 (tm-30) REVERT: M 203 ASP cc_start: 0.6961 (m-30) cc_final: 0.6531 (m-30) REVERT: M 347 TYR cc_start: 0.8122 (t80) cc_final: 0.7890 (t80) REVERT: N 273 GLU cc_start: 0.6107 (OUTLIER) cc_final: 0.5879 (mt-10) REVERT: N 294 MET cc_start: 0.7176 (OUTLIER) cc_final: 0.6699 (ptp) REVERT: N 333 ASP cc_start: 0.5731 (OUTLIER) cc_final: 0.5404 (t70) REVERT: O 174 ASP cc_start: 0.7959 (p0) cc_final: 0.7314 (p0) REVERT: O 191 ASP cc_start: 0.8225 (p0) cc_final: 0.7781 (p0) REVERT: O 215 ASP cc_start: 0.7883 (p0) cc_final: 0.7560 (p0) REVERT: O 230 LYS cc_start: 0.9021 (mtmt) cc_final: 0.8449 (mtmt) REVERT: O 347 TYR cc_start: 0.8411 (t80) cc_final: 0.8164 (t80) REVERT: O 360 GLU cc_start: 0.7717 (tt0) cc_final: 0.7429 (tt0) REVERT: P 191 ASP cc_start: 0.8753 (p0) cc_final: 0.8389 (p0) REVERT: P 282 LEU cc_start: 0.9199 (tp) cc_final: 0.8986 (tt) REVERT: Q 225 GLU cc_start: 0.7804 (tm-30) cc_final: 0.7451 (tt0) REVERT: Q 245 TYR cc_start: 0.8914 (p90) cc_final: 0.8676 (p90) REVERT: Q 326 VAL cc_start: 0.9628 (t) cc_final: 0.9285 (m) REVERT: R 229 ASN cc_start: 0.8551 (t0) cc_final: 0.7908 (t0) REVERT: R 236 LEU cc_start: 0.9099 (tp) cc_final: 0.8784 (mt) REVERT: R 237 ASP cc_start: 0.8279 (t0) cc_final: 0.8058 (t0) REVERT: R 340 ARG cc_start: 0.8592 (ttp80) cc_final: 0.8341 (ttp80) REVERT: S 200 ASN cc_start: 0.8124 (p0) cc_final: 0.7582 (p0) REVERT: S 201 GLU cc_start: 0.6904 (tm-30) cc_final: 0.6280 (tm-30) REVERT: S 355 VAL cc_start: 0.8625 (OUTLIER) cc_final: 0.8358 (p) REVERT: S 357 PHE cc_start: 0.9239 (m-80) cc_final: 0.9014 (m-80) REVERT: T 201 GLU cc_start: 0.6269 (tm-30) cc_final: 0.5814 (tm-30) REVERT: T 211 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8415 (mm) REVERT: U 191 ASP cc_start: 0.8643 (p0) cc_final: 0.8143 (p0) REVERT: U 215 ASP cc_start: 0.8200 (p0) cc_final: 0.7830 (p0) REVERT: V 227 GLU cc_start: 0.7157 (OUTLIER) cc_final: 0.6855 (tt0) REVERT: V 295 ASP cc_start: 0.7789 (t0) cc_final: 0.7473 (m-30) REVERT: V 326 VAL cc_start: 0.9269 (t) cc_final: 0.9042 (p) REVERT: V 344 ASP cc_start: 0.7463 (m-30) cc_final: 0.7060 (m-30) REVERT: W 225 GLU cc_start: 0.7592 (tm-30) cc_final: 0.6916 (tt0) REVERT: W 344 ASP cc_start: 0.7346 (m-30) cc_final: 0.7126 (m-30) REVERT: W 355 VAL cc_start: 0.8561 (OUTLIER) cc_final: 0.8323 (p) REVERT: X 184 PHE cc_start: 0.8804 (m-10) cc_final: 0.8568 (m-80) REVERT: X 193 MET cc_start: 0.6423 (OUTLIER) cc_final: 0.6211 (ttp) REVERT: X 201 GLU cc_start: 0.5994 (tm-30) cc_final: 0.5577 (tm-30) REVERT: X 205 LEU cc_start: 0.9074 (mt) cc_final: 0.8792 (mm) REVERT: X 238 THR cc_start: 0.8843 (m) cc_final: 0.8560 (m) REVERT: X 239 TYR cc_start: 0.8870 (m-10) cc_final: 0.8471 (m-80) REVERT: Y 22 ASP cc_start: 0.7639 (p0) cc_final: 0.7380 (p0) REVERT: Y 82 ARG cc_start: 0.8666 (ptm160) cc_final: 0.8318 (ptm-80) REVERT: Y 110 GLU cc_start: 0.7649 (mt-10) cc_final: 0.7403 (mt-10) REVERT: Y 190 ARG cc_start: 0.8987 (ptt90) cc_final: 0.8727 (ttp80) REVERT: Z 82 ARG cc_start: 0.8786 (ptm-80) cc_final: 0.8487 (mtp85) REVERT: Z 133 ASP cc_start: 0.6896 (OUTLIER) cc_final: 0.6657 (t0) REVERT: Z 181 ASP cc_start: 0.7545 (t0) cc_final: 0.7002 (t0) REVERT: Z 187 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8602 (pp) REVERT: a 64 ASP cc_start: 0.8243 (m-30) cc_final: 0.7878 (m-30) REVERT: a 82 ARG cc_start: 0.8901 (ptm160) cc_final: 0.8673 (ptm160) REVERT: a 87 GLN cc_start: 0.7807 (mt0) cc_final: 0.7598 (mt0) REVERT: a 168 LYS cc_start: 0.9584 (OUTLIER) cc_final: 0.9331 (tttt) REVERT: b 66 THR cc_start: 0.9238 (m) cc_final: 0.8933 (p) REVERT: b 73 LYS cc_start: 0.8436 (tttp) cc_final: 0.8120 (tttm) REVERT: b 87 GLN cc_start: 0.8175 (mt0) cc_final: 0.7890 (mt0) REVERT: b 168 LYS cc_start: 0.9191 (tttt) cc_final: 0.8827 (ttmt) REVERT: b 181 ASP cc_start: 0.7959 (t0) cc_final: 0.7508 (t0) REVERT: c 22 ASP cc_start: 0.7825 (p0) cc_final: 0.7312 (p0) REVERT: c 25 LYS cc_start: 0.8863 (ptpt) cc_final: 0.8514 (ptpp) REVERT: c 156 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.8143 (ptp-170) REVERT: c 177 ASP cc_start: 0.8528 (p0) cc_final: 0.8033 (p0) REVERT: d 73 LYS cc_start: 0.8671 (tttp) cc_final: 0.8336 (tttm) REVERT: d 181 ASP cc_start: 0.7675 (t0) cc_final: 0.7420 (t0) REVERT: e 23 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.8024 (pp) REVERT: e 155 GLU cc_start: 0.6580 (tp30) cc_final: 0.6373 (tp30) REVERT: e 177 ASP cc_start: 0.7636 (p0) cc_final: 0.7249 (p0) REVERT: e 192 ASP cc_start: 0.8267 (t0) cc_final: 0.8065 (t0) REVERT: f 24 LEU cc_start: 0.8579 (OUTLIER) cc_final: 0.7987 (mt) REVERT: f 43 ASN cc_start: 0.9122 (t0) cc_final: 0.8862 (t0) REVERT: f 177 ASP cc_start: 0.7605 (p0) cc_final: 0.7348 (p0) REVERT: f 181 ASP cc_start: 0.7042 (t0) cc_final: 0.6601 (t0) REVERT: g 70 TYR cc_start: 0.9278 (t80) cc_final: 0.9059 (t80) REVERT: g 73 LYS cc_start: 0.8929 (ttpt) cc_final: 0.8486 (tttp) REVERT: g 132 TYR cc_start: 0.8716 (m-10) cc_final: 0.8496 (m-80) REVERT: g 169 ARG cc_start: 0.8613 (tpt170) cc_final: 0.8117 (tpp80) REVERT: h 22 ASP cc_start: 0.7822 (p0) cc_final: 0.7551 (p0) REVERT: h 66 THR cc_start: 0.8897 (m) cc_final: 0.8673 (p) REVERT: h 177 ASP cc_start: 0.8311 (p0) cc_final: 0.7881 (p0) REVERT: h 181 ASP cc_start: 0.7119 (t0) cc_final: 0.6687 (t0) REVERT: i 20 ASP cc_start: 0.8602 (p0) cc_final: 0.8184 (p0) REVERT: i 160 LEU cc_start: 0.8319 (OUTLIER) cc_final: 0.8027 (pp) REVERT: i 169 ARG cc_start: 0.8515 (tpt170) cc_final: 0.7766 (tpt-90) REVERT: i 177 ASP cc_start: 0.7642 (p0) cc_final: 0.7303 (p0) REVERT: j 177 ASP cc_start: 0.8239 (p0) cc_final: 0.7825 (p0) REVERT: k 101 GLU cc_start: 0.7412 (mt-10) cc_final: 0.7113 (mt-10) REVERT: l 21 LYS cc_start: 0.8135 (mtpp) cc_final: 0.7830 (mtpt) REVERT: l 22 ASP cc_start: 0.7609 (p0) cc_final: 0.7152 (p0) REVERT: l 24 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8350 (mt) REVERT: l 34 GLU cc_start: 0.7520 (tm-30) cc_final: 0.7042 (tm-30) REVERT: l 43 ASN cc_start: 0.9085 (t0) cc_final: 0.8451 (t0) REVERT: l 168 LYS cc_start: 0.8893 (tttt) cc_final: 0.8599 (tppt) REVERT: l 177 ASP cc_start: 0.8233 (p0) cc_final: 0.7878 (p0) REVERT: m 70 TYR cc_start: 0.9167 (t80) cc_final: 0.8821 (t80) REVERT: n 87 GLN cc_start: 0.7633 (mt0) cc_final: 0.7348 (mt0) REVERT: n 177 ASP cc_start: 0.8282 (p0) cc_final: 0.7936 (p0) REVERT: n 181 ASP cc_start: 0.7663 (t0) cc_final: 0.6991 (t0) REVERT: n 187 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8714 (pp) REVERT: o 20 ASP cc_start: 0.8403 (p0) cc_final: 0.7929 (p0) REVERT: o 66 THR cc_start: 0.9011 (m) cc_final: 0.8608 (p) REVERT: o 106 TYR cc_start: 0.9161 (m-10) cc_final: 0.8719 (m-80) REVERT: o 155 GLU cc_start: 0.7887 (tp30) cc_final: 0.7652 (tp30) REVERT: p 29 GLN cc_start: 0.8399 (tt0) cc_final: 0.8016 (tt0) REVERT: p 112 ARG cc_start: 0.8738 (ttt180) cc_final: 0.8486 (ttt180) REVERT: p 124 LEU cc_start: 0.8860 (mp) cc_final: 0.8559 (mp) REVERT: p 160 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.8057 (pp) REVERT: q 111 GLN cc_start: 0.8541 (mm-40) cc_final: 0.8226 (mm-40) REVERT: q 155 GLU cc_start: 0.7746 (tp30) cc_final: 0.7433 (tp30) REVERT: r 34 GLU cc_start: 0.7402 (tm-30) cc_final: 0.7058 (tm-30) REVERT: r 43 ASN cc_start: 0.9264 (t0) cc_final: 0.8502 (t0) REVERT: r 155 GLU cc_start: 0.7332 (tp30) cc_final: 0.6934 (tp30) REVERT: s 73 LYS cc_start: 0.8988 (ttpt) cc_final: 0.8555 (tttp) REVERT: s 88 MET cc_start: 0.7335 (OUTLIER) cc_final: 0.7074 (mtp) REVERT: s 162 HIS cc_start: 0.8150 (m-70) cc_final: 0.7700 (m170) REVERT: s 177 ASP cc_start: 0.8324 (p0) cc_final: 0.7453 (p0) REVERT: s 192 ASP cc_start: 0.8118 (t0) cc_final: 0.7676 (t0) REVERT: t 83 VAL cc_start: 0.9459 (OUTLIER) cc_final: 0.9234 (p) REVERT: t 181 ASP cc_start: 0.7586 (t0) cc_final: 0.7212 (t0) REVERT: u 119 THR cc_start: 0.9354 (p) cc_final: 0.9127 (t) REVERT: u 144 LYS cc_start: 0.7414 (mttt) cc_final: 0.6969 (mttt) REVERT: u 175 PHE cc_start: 0.8953 (m-80) cc_final: 0.8709 (m-10) REVERT: v 29 GLN cc_start: 0.8312 (tt0) cc_final: 0.7987 (tt0) outliers start: 353 outliers final: 261 residues processed: 2591 average time/residue: 0.6706 time to fit residues: 2952.9918 Evaluate side-chains 2613 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 285 poor density : 2328 time to evaluate : 6.381 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 219 ASN Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 292 THR Chi-restraints excluded: chain A residue 319 HIS Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 252 GLU Chi-restraints excluded: chain B residue 265 ASN Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 211 LEU Chi-restraints excluded: chain C residue 223 ILE Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain D residue 174 ASP Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain D residue 291 ILE Chi-restraints excluded: chain D residue 319 HIS Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 211 LEU Chi-restraints excluded: chain E residue 251 ASP Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 334 VAL Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 181 LYS Chi-restraints excluded: chain F residue 252 GLU Chi-restraints excluded: chain F residue 276 SER Chi-restraints excluded: chain F residue 340 ARG Chi-restraints excluded: chain G residue 323 VAL Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 211 LEU Chi-restraints excluded: chain H residue 252 GLU Chi-restraints excluded: chain H residue 319 HIS Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 319 HIS Chi-restraints excluded: chain I residue 323 VAL Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain J residue 232 ILE Chi-restraints excluded: chain J residue 252 GLU Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 323 VAL Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain L residue 261 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 232 ILE Chi-restraints excluded: chain M residue 252 GLU Chi-restraints excluded: chain M residue 291 ILE Chi-restraints excluded: chain M residue 334 VAL Chi-restraints excluded: chain M residue 341 GLN Chi-restraints excluded: chain N residue 211 LEU Chi-restraints excluded: chain N residue 252 GLU Chi-restraints excluded: chain N residue 273 GLU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain N residue 294 MET Chi-restraints excluded: chain N residue 319 HIS Chi-restraints excluded: chain N residue 323 VAL Chi-restraints excluded: chain N residue 333 ASP Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 319 HIS Chi-restraints excluded: chain O residue 324 THR Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 176 LEU Chi-restraints excluded: chain P residue 210 VAL Chi-restraints excluded: chain P residue 232 ILE Chi-restraints excluded: chain P residue 274 VAL Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain P residue 361 LEU Chi-restraints excluded: chain Q residue 223 ILE Chi-restraints excluded: chain Q residue 232 ILE Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 319 HIS Chi-restraints excluded: chain Q residue 334 VAL Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain R residue 181 LYS Chi-restraints excluded: chain R residue 223 ILE Chi-restraints excluded: chain R residue 232 ILE Chi-restraints excluded: chain R residue 252 GLU Chi-restraints excluded: chain R residue 283 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain S residue 181 LYS Chi-restraints excluded: chain S residue 291 ILE Chi-restraints excluded: chain S residue 292 THR Chi-restraints excluded: chain S residue 341 GLN Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 211 LEU Chi-restraints excluded: chain T residue 252 GLU Chi-restraints excluded: chain T residue 282 LEU Chi-restraints excluded: chain T residue 283 MET Chi-restraints excluded: chain T residue 319 HIS Chi-restraints excluded: chain U residue 194 LEU Chi-restraints excluded: chain U residue 232 ILE Chi-restraints excluded: chain U residue 252 GLU Chi-restraints excluded: chain U residue 293 LEU Chi-restraints excluded: chain U residue 315 SER Chi-restraints excluded: chain U residue 344 ASP Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 174 ASP Chi-restraints excluded: chain V residue 193 MET Chi-restraints excluded: chain V residue 227 GLU Chi-restraints excluded: chain V residue 232 ILE Chi-restraints excluded: chain V residue 255 LYS Chi-restraints excluded: chain V residue 274 VAL Chi-restraints excluded: chain V residue 298 THR Chi-restraints excluded: chain V residue 319 HIS Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 194 LEU Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 276 SER Chi-restraints excluded: chain W residue 293 LEU Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 175 SER Chi-restraints excluded: chain X residue 193 MET Chi-restraints excluded: chain X residue 211 LEU Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain X residue 252 GLU Chi-restraints excluded: chain X residue 268 SER Chi-restraints excluded: chain X residue 336 ILE Chi-restraints excluded: chain Y residue 38 VAL Chi-restraints excluded: chain Y residue 59 THR Chi-restraints excluded: chain Y residue 62 GLU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 178 VAL Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 134 ILE Chi-restraints excluded: chain Z residue 177 ASP Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain Z residue 187 LEU Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 88 MET Chi-restraints excluded: chain a residue 101 GLU Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 168 LYS Chi-restraints excluded: chain b residue 41 MET Chi-restraints excluded: chain b residue 131 SER Chi-restraints excluded: chain b residue 155 GLU Chi-restraints excluded: chain b residue 185 VAL Chi-restraints excluded: chain c residue 36 ILE Chi-restraints excluded: chain c residue 41 MET Chi-restraints excluded: chain c residue 51 SER Chi-restraints excluded: chain c residue 83 VAL Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 156 ARG Chi-restraints excluded: chain c residue 185 VAL Chi-restraints excluded: chain c residue 200 THR Chi-restraints excluded: chain d residue 25 LYS Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 104 ARG Chi-restraints excluded: chain d residue 114 GLU Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 62 GLU Chi-restraints excluded: chain e residue 83 VAL Chi-restraints excluded: chain e residue 97 SER Chi-restraints excluded: chain e residue 178 VAL Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 187 LEU Chi-restraints excluded: chain e residue 195 LEU Chi-restraints excluded: chain f residue 24 LEU Chi-restraints excluded: chain f residue 62 GLU Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 134 ILE Chi-restraints excluded: chain f residue 149 SER Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain g residue 62 GLU Chi-restraints excluded: chain g residue 114 GLU Chi-restraints excluded: chain g residue 131 SER Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 185 VAL Chi-restraints excluded: chain g residue 187 LEU Chi-restraints excluded: chain h residue 38 VAL Chi-restraints excluded: chain h residue 62 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 185 VAL Chi-restraints excluded: chain h residue 187 LEU Chi-restraints excluded: chain i residue 36 ILE Chi-restraints excluded: chain i residue 38 VAL Chi-restraints excluded: chain i residue 45 GLU Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 119 THR Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 VAL Chi-restraints excluded: chain j residue 38 VAL Chi-restraints excluded: chain j residue 58 ILE Chi-restraints excluded: chain j residue 83 VAL Chi-restraints excluded: chain j residue 120 MET Chi-restraints excluded: chain j residue 178 VAL Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain k residue 62 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain k residue 133 ASP Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 62 GLU Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 114 GLU Chi-restraints excluded: chain l residue 134 ILE Chi-restraints excluded: chain l residue 149 SER Chi-restraints excluded: chain l residue 175 PHE Chi-restraints excluded: chain l residue 202 VAL Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain m residue 118 GLN Chi-restraints excluded: chain m residue 131 SER Chi-restraints excluded: chain m residue 155 GLU Chi-restraints excluded: chain m residue 200 THR Chi-restraints excluded: chain n residue 44 ILE Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 174 SER Chi-restraints excluded: chain n residue 178 VAL Chi-restraints excluded: chain n residue 185 VAL Chi-restraints excluded: chain n residue 187 LEU Chi-restraints excluded: chain n residue 202 VAL Chi-restraints excluded: chain o residue 30 GLU Chi-restraints excluded: chain o residue 44 ILE Chi-restraints excluded: chain o residue 83 VAL Chi-restraints excluded: chain o residue 105 LEU Chi-restraints excluded: chain o residue 114 GLU Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain p residue 114 GLU Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 187 LEU Chi-restraints excluded: chain q residue 62 GLU Chi-restraints excluded: chain q residue 83 VAL Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 120 MET Chi-restraints excluded: chain q residue 149 SER Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain r residue 62 GLU Chi-restraints excluded: chain r residue 110 GLU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 125 SER Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain s residue 38 VAL Chi-restraints excluded: chain s residue 88 MET Chi-restraints excluded: chain s residue 114 GLU Chi-restraints excluded: chain s residue 164 ILE Chi-restraints excluded: chain s residue 178 VAL Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 82 ARG Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 178 VAL Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain u residue 36 ILE Chi-restraints excluded: chain u residue 38 VAL Chi-restraints excluded: chain u residue 41 MET Chi-restraints excluded: chain u residue 83 VAL Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain v residue 38 VAL Chi-restraints excluded: chain v residue 62 GLU Chi-restraints excluded: chain v residue 84 GLU Chi-restraints excluded: chain v residue 88 MET Chi-restraints excluded: chain v residue 110 GLU Chi-restraints excluded: chain v residue 114 GLU Chi-restraints excluded: chain v residue 130 ILE Chi-restraints excluded: chain v residue 185 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 529 optimal weight: 0.6980 chunk 341 optimal weight: 2.9990 chunk 511 optimal weight: 3.9990 chunk 257 optimal weight: 2.9990 chunk 168 optimal weight: 0.5980 chunk 165 optimal weight: 0.9990 chunk 544 optimal weight: 0.6980 chunk 583 optimal weight: 0.7980 chunk 423 optimal weight: 2.9990 chunk 79 optimal weight: 2.9990 chunk 672 optimal weight: 0.7980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 219 ASN L 229 ASN ** M 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 318 ASN X 199 GLN Y 29 GLN Y 87 GLN Z 162 HIS b 194 GLN d 162 HIS e 76 GLN e 196 GLN f 163 GLN f 196 GLN g 163 GLN i 163 GLN k 43 ASN l 29 GLN l 40 GLN l 162 HIS m 29 GLN m 111 GLN n 29 GLN o 87 GLN q 43 ASN q 162 HIS s 40 GLN s 163 GLN u 173 ASN v 163 GLN v 173 ASN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.4961 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 74160 Z= 0.175 Angle : 0.532 8.173 100392 Z= 0.276 Chirality : 0.043 0.274 10944 Planarity : 0.003 0.056 13200 Dihedral : 4.021 32.227 10129 Min Nonbonded Distance : 2.354 Molprobity Statistics. All-atom Clashscore : 5.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 4.50 % Allowed : 20.86 % Favored : 74.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.09), residues: 8976 helix: -0.09 (0.09), residues: 3168 sheet: -0.29 (0.11), residues: 2448 loop : -0.40 (0.11), residues: 3360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP S 206 HIS 0.003 0.001 HIS M 319 PHE 0.013 0.001 PHE H 184 TYR 0.016 0.001 TYR f 70 ARG 0.008 0.000 ARG R 348 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2713 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 2365 time to evaluate : 6.537 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: A 346 TYR cc_start: 0.8942 (t80) cc_final: 0.8694 (t80) REVERT: B 180 GLU cc_start: 0.7209 (pm20) cc_final: 0.6528 (pm20) REVERT: B 211 LEU cc_start: 0.8746 (OUTLIER) cc_final: 0.7821 (mm) REVERT: B 225 GLU cc_start: 0.7376 (tm-30) cc_final: 0.6680 (tm-30) REVERT: C 261 SER cc_start: 0.8287 (t) cc_final: 0.7981 (t) REVERT: C 304 GLU cc_start: 0.7860 (tt0) cc_final: 0.7626 (tt0) REVERT: C 344 ASP cc_start: 0.7169 (m-30) cc_final: 0.6961 (t0) REVERT: D 172 GLU cc_start: 0.7595 (tp30) cc_final: 0.7390 (tp30) REVERT: D 239 TYR cc_start: 0.8756 (m-10) cc_final: 0.8136 (m-80) REVERT: E 182 GLU cc_start: 0.6831 (tp30) cc_final: 0.6615 (tp30) REVERT: E 203 ASP cc_start: 0.8212 (m-30) cc_final: 0.7734 (m-30) REVERT: F 239 TYR cc_start: 0.8863 (m-10) cc_final: 0.8230 (m-10) REVERT: F 294 MET cc_start: 0.7305 (mtp) cc_final: 0.7012 (mtp) REVERT: G 318 ASN cc_start: 0.8567 (m-40) cc_final: 0.8301 (m-40) REVERT: G 347 TYR cc_start: 0.8403 (t80) cc_final: 0.7930 (t80) REVERT: H 176 LEU cc_start: 0.8879 (OUTLIER) cc_final: 0.8645 (mm) REVERT: H 203 ASP cc_start: 0.7690 (m-30) cc_final: 0.7163 (m-30) REVERT: H 344 ASP cc_start: 0.7738 (m-30) cc_final: 0.7367 (m-30) REVERT: H 355 VAL cc_start: 0.8614 (OUTLIER) cc_final: 0.8360 (p) REVERT: I 205 LEU cc_start: 0.8686 (mt) cc_final: 0.8415 (mp) REVERT: I 283 MET cc_start: 0.8530 (mtm) cc_final: 0.8193 (mtp) REVERT: I 319 HIS cc_start: 0.7915 (OUTLIER) cc_final: 0.7154 (p-80) REVERT: L 201 GLU cc_start: 0.6624 (tm-30) cc_final: 0.6159 (tm-30) REVERT: L 227 GLU cc_start: 0.6242 (OUTLIER) cc_final: 0.5804 (tt0) REVERT: L 245 TYR cc_start: 0.9170 (p90) cc_final: 0.8817 (p90) REVERT: L 340 ARG cc_start: 0.8402 (ttp-170) cc_final: 0.8009 (mmm-85) REVERT: M 201 GLU cc_start: 0.6578 (tm-30) cc_final: 0.6071 (tm-30) REVERT: M 203 ASP cc_start: 0.6935 (m-30) cc_final: 0.6533 (m-30) REVERT: M 225 GLU cc_start: 0.7138 (tm-30) cc_final: 0.6565 (tm-30) REVERT: M 347 TYR cc_start: 0.8122 (t80) cc_final: 0.7890 (t80) REVERT: N 273 GLU cc_start: 0.6121 (OUTLIER) cc_final: 0.5908 (mt-10) REVERT: N 294 MET cc_start: 0.7203 (OUTLIER) cc_final: 0.6713 (ptp) REVERT: N 333 ASP cc_start: 0.5685 (OUTLIER) cc_final: 0.5384 (t70) REVERT: O 191 ASP cc_start: 0.8212 (p0) cc_final: 0.7765 (p0) REVERT: O 215 ASP cc_start: 0.7882 (p0) cc_final: 0.7554 (p0) REVERT: O 230 LYS cc_start: 0.9092 (mtmt) cc_final: 0.8601 (mtmt) REVERT: O 347 TYR cc_start: 0.8411 (t80) cc_final: 0.8143 (t80) REVERT: O 362 LYS cc_start: 0.8251 (ptpt) cc_final: 0.7066 (ptpt) REVERT: P 191 ASP cc_start: 0.8750 (p0) cc_final: 0.8386 (p0) REVERT: P 211 LEU cc_start: 0.8808 (mt) cc_final: 0.8206 (mt) REVERT: Q 225 GLU cc_start: 0.7798 (tm-30) cc_final: 0.7447 (tt0) REVERT: Q 245 TYR cc_start: 0.8920 (p90) cc_final: 0.8682 (p90) REVERT: Q 326 VAL cc_start: 0.9627 (t) cc_final: 0.9270 (m) REVERT: R 229 ASN cc_start: 0.8646 (t0) cc_final: 0.8079 (t0) REVERT: R 236 LEU cc_start: 0.9103 (tp) cc_final: 0.8838 (mt) REVERT: R 237 ASP cc_start: 0.8305 (t0) cc_final: 0.8082 (t0) REVERT: R 340 ARG cc_start: 0.8616 (ttp80) cc_final: 0.8350 (ttp80) REVERT: R 348 ARG cc_start: 0.8381 (ttp80) cc_final: 0.8092 (ttp80) REVERT: S 201 GLU cc_start: 0.6980 (tm-30) cc_final: 0.6356 (tm-30) REVERT: S 355 VAL cc_start: 0.8619 (OUTLIER) cc_final: 0.8395 (p) REVERT: S 357 PHE cc_start: 0.9215 (m-80) cc_final: 0.9013 (m-80) REVERT: T 201 GLU cc_start: 0.6311 (tm-30) cc_final: 0.5838 (tm-30) REVERT: T 211 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8476 (mm) REVERT: U 191 ASP cc_start: 0.8641 (p0) cc_final: 0.8071 (p0) REVERT: U 215 ASP cc_start: 0.8198 (p0) cc_final: 0.7845 (p0) REVERT: U 319 HIS cc_start: 0.7128 (OUTLIER) cc_final: 0.6357 (p-80) REVERT: V 180 GLU cc_start: 0.7376 (pm20) cc_final: 0.7080 (pm20) REVERT: V 227 GLU cc_start: 0.7098 (OUTLIER) cc_final: 0.6864 (tt0) REVERT: V 246 TYR cc_start: 0.8587 (m-10) cc_final: 0.8220 (m-10) REVERT: V 295 ASP cc_start: 0.7767 (t0) cc_final: 0.7475 (m-30) REVERT: V 344 ASP cc_start: 0.7836 (m-30) cc_final: 0.7380 (m-30) REVERT: W 194 LEU cc_start: 0.8686 (OUTLIER) cc_final: 0.8147 (mt) REVERT: W 203 ASP cc_start: 0.7948 (m-30) cc_final: 0.7567 (m-30) REVERT: W 225 GLU cc_start: 0.7642 (tm-30) cc_final: 0.6966 (tt0) REVERT: W 355 VAL cc_start: 0.8577 (OUTLIER) cc_final: 0.8343 (p) REVERT: X 184 PHE cc_start: 0.8803 (m-10) cc_final: 0.8546 (m-80) REVERT: X 205 LEU cc_start: 0.9076 (mt) cc_final: 0.8711 (mp) REVERT: X 238 THR cc_start: 0.8809 (m) cc_final: 0.8558 (m) REVERT: X 239 TYR cc_start: 0.8884 (m-10) cc_final: 0.8513 (m-80) REVERT: Y 22 ASP cc_start: 0.7649 (p0) cc_final: 0.7370 (p0) REVERT: Y 82 ARG cc_start: 0.8526 (ptm160) cc_final: 0.8052 (ptm-80) REVERT: Y 110 GLU cc_start: 0.7642 (mt-10) cc_final: 0.7405 (mt-10) REVERT: Y 190 ARG cc_start: 0.8987 (ptt90) cc_final: 0.8720 (ttp80) REVERT: Z 82 ARG cc_start: 0.8757 (ptm-80) cc_final: 0.8421 (mtp85) REVERT: Z 133 ASP cc_start: 0.6993 (OUTLIER) cc_final: 0.6731 (t0) REVERT: Z 175 PHE cc_start: 0.8051 (m-80) cc_final: 0.7842 (m-80) REVERT: Z 181 ASP cc_start: 0.7692 (t0) cc_final: 0.7190 (t0) REVERT: Z 187 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8609 (pp) REVERT: Z 190 ARG cc_start: 0.9121 (ttp-170) cc_final: 0.8614 (ttp-170) REVERT: a 64 ASP cc_start: 0.8253 (m-30) cc_final: 0.7881 (m-30) REVERT: a 82 ARG cc_start: 0.8904 (ptm160) cc_final: 0.8661 (ptm-80) REVERT: a 87 GLN cc_start: 0.7778 (mt0) cc_final: 0.7577 (mt0) REVERT: a 112 ARG cc_start: 0.7726 (ttt90) cc_final: 0.7505 (ttt90) REVERT: a 168 LYS cc_start: 0.9584 (OUTLIER) cc_final: 0.9245 (tttt) REVERT: b 66 THR cc_start: 0.9237 (m) cc_final: 0.8942 (p) REVERT: b 73 LYS cc_start: 0.8462 (tttp) cc_final: 0.7946 (tttm) REVERT: b 87 GLN cc_start: 0.8154 (mt0) cc_final: 0.7892 (mt0) REVERT: b 168 LYS cc_start: 0.9167 (tttt) cc_final: 0.8818 (ttmt) REVERT: b 181 ASP cc_start: 0.7891 (t0) cc_final: 0.7498 (t0) REVERT: c 22 ASP cc_start: 0.7812 (p0) cc_final: 0.7342 (p0) REVERT: c 25 LYS cc_start: 0.8867 (ptpt) cc_final: 0.8492 (ptpp) REVERT: c 156 ARG cc_start: 0.8788 (OUTLIER) cc_final: 0.8139 (ptp-170) REVERT: c 177 ASP cc_start: 0.8613 (p0) cc_final: 0.8191 (p0) REVERT: d 73 LYS cc_start: 0.8619 (tttp) cc_final: 0.8310 (tttm) REVERT: d 156 ARG cc_start: 0.8140 (ptp-170) cc_final: 0.7725 (ptp-170) REVERT: d 181 ASP cc_start: 0.7633 (t0) cc_final: 0.7423 (t0) REVERT: e 23 LEU cc_start: 0.8305 (OUTLIER) cc_final: 0.8071 (pp) REVERT: e 177 ASP cc_start: 0.7663 (p0) cc_final: 0.7270 (p0) REVERT: f 24 LEU cc_start: 0.8633 (OUTLIER) cc_final: 0.8064 (mt) REVERT: f 43 ASN cc_start: 0.9185 (t0) cc_final: 0.8883 (t0) REVERT: f 177 ASP cc_start: 0.7658 (p0) cc_final: 0.7378 (p0) REVERT: f 181 ASP cc_start: 0.7084 (t0) cc_final: 0.6638 (t0) REVERT: g 70 TYR cc_start: 0.9288 (t80) cc_final: 0.8970 (t80) REVERT: g 169 ARG cc_start: 0.8582 (tpt170) cc_final: 0.8166 (tpp80) REVERT: h 22 ASP cc_start: 0.7809 (p0) cc_final: 0.7552 (p0) REVERT: h 177 ASP cc_start: 0.8157 (p0) cc_final: 0.7807 (p0) REVERT: h 181 ASP cc_start: 0.7078 (t0) cc_final: 0.6506 (t0) REVERT: i 20 ASP cc_start: 0.8622 (p0) cc_final: 0.8192 (p0) REVERT: i 160 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.8117 (pp) REVERT: i 169 ARG cc_start: 0.8521 (tpt170) cc_final: 0.7701 (tpt-90) REVERT: i 177 ASP cc_start: 0.7505 (p0) cc_final: 0.7171 (p0) REVERT: j 29 GLN cc_start: 0.8127 (tt0) cc_final: 0.7816 (tt0) REVERT: j 34 GLU cc_start: 0.7269 (tm-30) cc_final: 0.6954 (tt0) REVERT: j 177 ASP cc_start: 0.8226 (p0) cc_final: 0.7847 (p0) REVERT: k 101 GLU cc_start: 0.7296 (mt-10) cc_final: 0.7022 (mt-10) REVERT: l 22 ASP cc_start: 0.7627 (p0) cc_final: 0.7228 (p0) REVERT: l 24 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8356 (mt) REVERT: l 34 GLU cc_start: 0.7388 (tm-30) cc_final: 0.6792 (tm-30) REVERT: l 43 ASN cc_start: 0.9145 (t0) cc_final: 0.8598 (t0) REVERT: l 177 ASP cc_start: 0.8137 (p0) cc_final: 0.7810 (p0) REVERT: m 70 TYR cc_start: 0.9170 (t80) cc_final: 0.8833 (t80) REVERT: n 87 GLN cc_start: 0.7549 (mt0) cc_final: 0.7303 (mt0) REVERT: n 177 ASP cc_start: 0.8265 (p0) cc_final: 0.7931 (p0) REVERT: n 181 ASP cc_start: 0.7663 (t0) cc_final: 0.7002 (t0) REVERT: o 20 ASP cc_start: 0.8397 (p0) cc_final: 0.7913 (p0) REVERT: o 23 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8703 (pp) REVERT: o 66 THR cc_start: 0.9003 (m) cc_final: 0.8705 (p) REVERT: o 106 TYR cc_start: 0.9160 (m-10) cc_final: 0.8760 (m-80) REVERT: o 155 GLU cc_start: 0.7815 (tp30) cc_final: 0.7575 (tp30) REVERT: o 177 ASP cc_start: 0.8736 (p0) cc_final: 0.8114 (p0) REVERT: p 29 GLN cc_start: 0.8270 (tt0) cc_final: 0.7906 (tt0) REVERT: p 124 LEU cc_start: 0.8874 (mp) cc_final: 0.8580 (mp) REVERT: p 160 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.8080 (pp) REVERT: q 155 GLU cc_start: 0.7743 (tp30) cc_final: 0.7343 (tp30) REVERT: r 34 GLU cc_start: 0.7417 (tm-30) cc_final: 0.7058 (tm-30) REVERT: r 43 ASN cc_start: 0.9274 (t0) cc_final: 0.8643 (t0) REVERT: r 155 GLU cc_start: 0.7283 (tp30) cc_final: 0.6883 (tp30) REVERT: s 73 LYS cc_start: 0.8995 (ttpt) cc_final: 0.8614 (tttp) REVERT: s 88 MET cc_start: 0.7340 (OUTLIER) cc_final: 0.7099 (mtp) REVERT: s 162 HIS cc_start: 0.8148 (m-70) cc_final: 0.7691 (m170) REVERT: s 177 ASP cc_start: 0.8285 (p0) cc_final: 0.7730 (p0) REVERT: t 83 VAL cc_start: 0.9494 (OUTLIER) cc_final: 0.9267 (p) REVERT: t 181 ASP cc_start: 0.7589 (t0) cc_final: 0.7230 (t0) REVERT: u 96 SER cc_start: 0.8180 (p) cc_final: 0.7815 (m) REVERT: u 119 THR cc_start: 0.9177 (p) cc_final: 0.8858 (m) REVERT: u 144 LYS cc_start: 0.7431 (mttt) cc_final: 0.7043 (mttt) REVERT: u 175 PHE cc_start: 0.8956 (m-80) cc_final: 0.8726 (m-10) REVERT: v 29 GLN cc_start: 0.8275 (tt0) cc_final: 0.7764 (tt0) REVERT: v 155 GLU cc_start: 0.7563 (tp30) cc_final: 0.7230 (tp30) outliers start: 348 outliers final: 272 residues processed: 2537 average time/residue: 0.7316 time to fit residues: 3191.9427 Evaluate side-chains 2593 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 2295 time to evaluate : 6.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 219 ASN Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 292 THR Chi-restraints excluded: chain A residue 319 HIS Chi-restraints excluded: chain A residue 356 GLN Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 252 GLU Chi-restraints excluded: chain B residue 265 ASN Chi-restraints excluded: chain B residue 304 GLU Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 211 LEU Chi-restraints excluded: chain C residue 223 ILE Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain D residue 174 ASP Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain D residue 238 THR Chi-restraints excluded: chain D residue 291 ILE Chi-restraints excluded: chain D residue 319 HIS Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 211 LEU Chi-restraints excluded: chain E residue 251 ASP Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 334 VAL Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 181 LYS Chi-restraints excluded: chain F residue 252 GLU Chi-restraints excluded: chain F residue 255 LYS Chi-restraints excluded: chain F residue 276 SER Chi-restraints excluded: chain F residue 340 ARG Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 252 GLU Chi-restraints excluded: chain G residue 323 VAL Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 211 LEU Chi-restraints excluded: chain H residue 232 ILE Chi-restraints excluded: chain H residue 252 GLU Chi-restraints excluded: chain H residue 319 HIS Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 252 GLU Chi-restraints excluded: chain I residue 319 HIS Chi-restraints excluded: chain I residue 323 VAL Chi-restraints excluded: chain I residue 324 THR Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain J residue 232 ILE Chi-restraints excluded: chain J residue 252 GLU Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 252 GLU Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 323 VAL Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain L residue 227 GLU Chi-restraints excluded: chain L residue 261 SER Chi-restraints excluded: chain L residue 268 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 232 ILE Chi-restraints excluded: chain M residue 291 ILE Chi-restraints excluded: chain M residue 334 VAL Chi-restraints excluded: chain M residue 341 GLN Chi-restraints excluded: chain N residue 211 LEU Chi-restraints excluded: chain N residue 252 GLU Chi-restraints excluded: chain N residue 273 GLU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain N residue 294 MET Chi-restraints excluded: chain N residue 323 VAL Chi-restraints excluded: chain N residue 333 ASP Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 319 HIS Chi-restraints excluded: chain O residue 324 THR Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 232 ILE Chi-restraints excluded: chain P residue 274 VAL Chi-restraints excluded: chain P residue 315 SER Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain P residue 361 LEU Chi-restraints excluded: chain Q residue 223 ILE Chi-restraints excluded: chain Q residue 232 ILE Chi-restraints excluded: chain Q residue 260 LEU Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 319 HIS Chi-restraints excluded: chain Q residue 334 VAL Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain R residue 181 LYS Chi-restraints excluded: chain R residue 223 ILE Chi-restraints excluded: chain R residue 232 ILE Chi-restraints excluded: chain R residue 252 GLU Chi-restraints excluded: chain R residue 283 MET Chi-restraints excluded: chain S residue 181 LYS Chi-restraints excluded: chain S residue 291 ILE Chi-restraints excluded: chain S residue 292 THR Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 211 LEU Chi-restraints excluded: chain T residue 252 GLU Chi-restraints excluded: chain T residue 282 LEU Chi-restraints excluded: chain T residue 283 MET Chi-restraints excluded: chain T residue 293 LEU Chi-restraints excluded: chain T residue 319 HIS Chi-restraints excluded: chain U residue 175 SER Chi-restraints excluded: chain U residue 232 ILE Chi-restraints excluded: chain U residue 252 GLU Chi-restraints excluded: chain U residue 293 LEU Chi-restraints excluded: chain U residue 315 SER Chi-restraints excluded: chain U residue 319 HIS Chi-restraints excluded: chain U residue 326 VAL Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain U residue 356 GLN Chi-restraints excluded: chain V residue 174 ASP Chi-restraints excluded: chain V residue 193 MET Chi-restraints excluded: chain V residue 227 GLU Chi-restraints excluded: chain V residue 232 ILE Chi-restraints excluded: chain V residue 238 THR Chi-restraints excluded: chain V residue 255 LYS Chi-restraints excluded: chain V residue 268 SER Chi-restraints excluded: chain V residue 274 VAL Chi-restraints excluded: chain V residue 298 THR Chi-restraints excluded: chain V residue 319 HIS Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 194 LEU Chi-restraints excluded: chain W residue 201 GLU Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 293 LEU Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 175 SER Chi-restraints excluded: chain X residue 211 LEU Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain X residue 252 GLU Chi-restraints excluded: chain X residue 255 LYS Chi-restraints excluded: chain X residue 268 SER Chi-restraints excluded: chain X residue 336 ILE Chi-restraints excluded: chain Y residue 38 VAL Chi-restraints excluded: chain Y residue 59 THR Chi-restraints excluded: chain Y residue 62 GLU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 178 VAL Chi-restraints excluded: chain Y residue 187 LEU Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 134 ILE Chi-restraints excluded: chain Z residue 177 ASP Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain Z residue 187 LEU Chi-restraints excluded: chain a residue 74 THR Chi-restraints excluded: chain a residue 88 MET Chi-restraints excluded: chain a residue 109 ILE Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 168 LYS Chi-restraints excluded: chain b residue 41 MET Chi-restraints excluded: chain b residue 44 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 131 SER Chi-restraints excluded: chain b residue 155 GLU Chi-restraints excluded: chain b residue 185 VAL Chi-restraints excluded: chain c residue 36 ILE Chi-restraints excluded: chain c residue 41 MET Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 156 ARG Chi-restraints excluded: chain c residue 185 VAL Chi-restraints excluded: chain d residue 25 LYS Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 114 GLU Chi-restraints excluded: chain d residue 178 VAL Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 62 GLU Chi-restraints excluded: chain e residue 83 VAL Chi-restraints excluded: chain e residue 97 SER Chi-restraints excluded: chain e residue 178 VAL Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 187 LEU Chi-restraints excluded: chain e residue 195 LEU Chi-restraints excluded: chain f residue 24 LEU Chi-restraints excluded: chain f residue 62 GLU Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 134 ILE Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain g residue 62 GLU Chi-restraints excluded: chain g residue 114 GLU Chi-restraints excluded: chain g residue 131 SER Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 185 VAL Chi-restraints excluded: chain g residue 195 LEU Chi-restraints excluded: chain h residue 38 VAL Chi-restraints excluded: chain h residue 62 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 178 VAL Chi-restraints excluded: chain h residue 185 VAL Chi-restraints excluded: chain h residue 187 LEU Chi-restraints excluded: chain i residue 36 ILE Chi-restraints excluded: chain i residue 38 VAL Chi-restraints excluded: chain i residue 45 GLU Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 VAL Chi-restraints excluded: chain j residue 38 VAL Chi-restraints excluded: chain j residue 58 ILE Chi-restraints excluded: chain j residue 83 VAL Chi-restraints excluded: chain j residue 114 GLU Chi-restraints excluded: chain j residue 120 MET Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 187 LEU Chi-restraints excluded: chain k residue 62 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain k residue 133 ASP Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 62 GLU Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 114 GLU Chi-restraints excluded: chain l residue 134 ILE Chi-restraints excluded: chain l residue 175 PHE Chi-restraints excluded: chain l residue 202 VAL Chi-restraints excluded: chain m residue 44 ILE Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain m residue 118 GLN Chi-restraints excluded: chain m residue 131 SER Chi-restraints excluded: chain m residue 155 GLU Chi-restraints excluded: chain m residue 200 THR Chi-restraints excluded: chain n residue 44 ILE Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 174 SER Chi-restraints excluded: chain n residue 178 VAL Chi-restraints excluded: chain n residue 185 VAL Chi-restraints excluded: chain n residue 202 VAL Chi-restraints excluded: chain o residue 23 LEU Chi-restraints excluded: chain o residue 30 GLU Chi-restraints excluded: chain o residue 44 ILE Chi-restraints excluded: chain o residue 83 VAL Chi-restraints excluded: chain o residue 114 GLU Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain p residue 114 GLU Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 187 LEU Chi-restraints excluded: chain p residue 200 THR Chi-restraints excluded: chain q residue 83 VAL Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 120 MET Chi-restraints excluded: chain q residue 149 SER Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain r residue 62 GLU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 125 SER Chi-restraints excluded: chain r residue 164 ILE Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain s residue 38 VAL Chi-restraints excluded: chain s residue 83 VAL Chi-restraints excluded: chain s residue 88 MET Chi-restraints excluded: chain s residue 114 GLU Chi-restraints excluded: chain s residue 164 ILE Chi-restraints excluded: chain s residue 178 VAL Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 133 ASP Chi-restraints excluded: chain t residue 178 VAL Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain u residue 36 ILE Chi-restraints excluded: chain u residue 38 VAL Chi-restraints excluded: chain u residue 41 MET Chi-restraints excluded: chain u residue 83 VAL Chi-restraints excluded: chain u residue 110 GLU Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 146 VAL Chi-restraints excluded: chain u residue 173 ASN Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain v residue 38 VAL Chi-restraints excluded: chain v residue 62 GLU Chi-restraints excluded: chain v residue 110 GLU Chi-restraints excluded: chain v residue 114 GLU Chi-restraints excluded: chain v residue 130 ILE Chi-restraints excluded: chain v residue 185 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 778 optimal weight: 3.9990 chunk 819 optimal weight: 0.0770 chunk 748 optimal weight: 0.2980 chunk 797 optimal weight: 0.9990 chunk 480 optimal weight: 0.0040 chunk 347 optimal weight: 5.9990 chunk 626 optimal weight: 4.9990 chunk 244 optimal weight: 1.9990 chunk 720 optimal weight: 0.7980 chunk 754 optimal weight: 4.9990 chunk 794 optimal weight: 0.9980 overall best weight: 0.4350 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 219 ASN L 229 ASN ** M 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 219 ASN Y 29 GLN Y 87 GLN Y 194 GLN Z 162 HIS d 162 HIS e 40 GLN e 76 GLN ** e 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 163 GLN g 163 GLN k 40 GLN n 29 GLN o 194 GLN q 162 HIS s 40 GLN s 163 GLN v 31 GLN v 173 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8154 moved from start: 0.5069 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 74160 Z= 0.150 Angle : 0.527 8.352 100392 Z= 0.273 Chirality : 0.042 0.272 10944 Planarity : 0.003 0.048 13200 Dihedral : 3.902 31.694 10129 Min Nonbonded Distance : 2.363 Molprobity Statistics. All-atom Clashscore : 5.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 3.62 % Allowed : 22.14 % Favored : 74.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.28 (0.09), residues: 8976 helix: 0.15 (0.09), residues: 3168 sheet: 0.02 (0.11), residues: 2304 loop : -0.45 (0.11), residues: 3504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP S 206 HIS 0.003 0.001 HIS M 319 PHE 0.022 0.001 PHE B 184 TYR 0.018 0.001 TYR d 180 ARG 0.016 0.000 ARG A 348 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2657 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 280 poor density : 2377 time to evaluate : 6.428 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: A 346 TYR cc_start: 0.8981 (t80) cc_final: 0.8733 (t80) REVERT: A 348 ARG cc_start: 0.8436 (ttp80) cc_final: 0.8099 (tmm-80) REVERT: B 211 LEU cc_start: 0.8825 (OUTLIER) cc_final: 0.7833 (mm) REVERT: B 225 GLU cc_start: 0.7311 (tm-30) cc_final: 0.6676 (tm-30) REVERT: C 174 ASP cc_start: 0.7276 (p0) cc_final: 0.6891 (p0) REVERT: C 261 SER cc_start: 0.8307 (t) cc_final: 0.7960 (t) REVERT: C 304 GLU cc_start: 0.7969 (tt0) cc_final: 0.7620 (tt0) REVERT: C 344 ASP cc_start: 0.7112 (m-30) cc_final: 0.6912 (t0) REVERT: D 174 ASP cc_start: 0.7376 (OUTLIER) cc_final: 0.7164 (p0) REVERT: D 239 TYR cc_start: 0.8881 (m-10) cc_final: 0.8252 (m-80) REVERT: E 203 ASP cc_start: 0.8063 (m-30) cc_final: 0.7500 (m-30) REVERT: F 326 VAL cc_start: 0.9325 (t) cc_final: 0.8971 (m) REVERT: G 318 ASN cc_start: 0.8529 (m-40) cc_final: 0.8275 (m-40) REVERT: G 347 TYR cc_start: 0.8362 (t80) cc_final: 0.7892 (t80) REVERT: H 176 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8620 (mm) REVERT: H 203 ASP cc_start: 0.7675 (m-30) cc_final: 0.7222 (m-30) REVERT: H 344 ASP cc_start: 0.7812 (m-30) cc_final: 0.7352 (m-30) REVERT: H 355 VAL cc_start: 0.8562 (OUTLIER) cc_final: 0.8302 (p) REVERT: I 205 LEU cc_start: 0.8700 (mt) cc_final: 0.8407 (mp) REVERT: I 283 MET cc_start: 0.8485 (mtm) cc_final: 0.8132 (mtp) REVERT: L 201 GLU cc_start: 0.6505 (tm-30) cc_final: 0.6073 (tm-30) REVERT: L 245 TYR cc_start: 0.9146 (p90) cc_final: 0.8823 (p90) REVERT: L 340 ARG cc_start: 0.8331 (ttp-170) cc_final: 0.7986 (mmm-85) REVERT: M 203 ASP cc_start: 0.7463 (m-30) cc_final: 0.6851 (m-30) REVERT: M 225 GLU cc_start: 0.7001 (tm-30) cc_final: 0.6360 (tm-30) REVERT: N 294 MET cc_start: 0.7080 (OUTLIER) cc_final: 0.6625 (ptp) REVERT: N 333 ASP cc_start: 0.5531 (OUTLIER) cc_final: 0.5258 (t70) REVERT: O 191 ASP cc_start: 0.8180 (p0) cc_final: 0.7746 (p0) REVERT: O 215 ASP cc_start: 0.7823 (p0) cc_final: 0.7360 (p0) REVERT: O 230 LYS cc_start: 0.9062 (mtmt) cc_final: 0.8542 (mtmt) REVERT: O 268 SER cc_start: 0.8861 (p) cc_final: 0.8622 (t) REVERT: O 347 TYR cc_start: 0.8349 (t80) cc_final: 0.8082 (t80) REVERT: O 360 GLU cc_start: 0.7281 (tt0) cc_final: 0.7048 (tm-30) REVERT: P 191 ASP cc_start: 0.8733 (p0) cc_final: 0.8383 (p0) REVERT: Q 225 GLU cc_start: 0.7824 (tm-30) cc_final: 0.7452 (tt0) REVERT: Q 245 TYR cc_start: 0.8909 (p90) cc_final: 0.8664 (p90) REVERT: Q 326 VAL cc_start: 0.9623 (t) cc_final: 0.9252 (m) REVERT: R 229 ASN cc_start: 0.8577 (t0) cc_final: 0.8000 (t0) REVERT: R 236 LEU cc_start: 0.9080 (tp) cc_final: 0.8794 (mt) REVERT: R 237 ASP cc_start: 0.8290 (t0) cc_final: 0.8080 (t0) REVERT: R 340 ARG cc_start: 0.8572 (ttp80) cc_final: 0.8356 (ttp80) REVERT: R 348 ARG cc_start: 0.8374 (ttp80) cc_final: 0.8098 (ttp80) REVERT: S 201 GLU cc_start: 0.6936 (tm-30) cc_final: 0.6255 (tm-30) REVERT: S 355 VAL cc_start: 0.8680 (OUTLIER) cc_final: 0.8395 (p) REVERT: T 193 MET cc_start: 0.5826 (ttt) cc_final: 0.5611 (ttp) REVERT: T 201 GLU cc_start: 0.6161 (tm-30) cc_final: 0.5609 (tm-30) REVERT: T 211 LEU cc_start: 0.9033 (OUTLIER) cc_final: 0.8457 (mm) REVERT: T 223 ILE cc_start: 0.9034 (OUTLIER) cc_final: 0.8703 (pt) REVERT: U 191 ASP cc_start: 0.8624 (p0) cc_final: 0.8068 (p0) REVERT: U 215 ASP cc_start: 0.8185 (p0) cc_final: 0.7805 (p0) REVERT: U 319 HIS cc_start: 0.7253 (OUTLIER) cc_final: 0.6566 (p-80) REVERT: V 282 LEU cc_start: 0.8968 (tt) cc_final: 0.8632 (tp) REVERT: V 295 ASP cc_start: 0.7682 (t0) cc_final: 0.7384 (m-30) REVERT: V 314 TYR cc_start: 0.8646 (p90) cc_final: 0.8428 (p90) REVERT: V 344 ASP cc_start: 0.7821 (m-30) cc_final: 0.7480 (m-30) REVERT: W 203 ASP cc_start: 0.7904 (m-30) cc_final: 0.7500 (m-30) REVERT: W 225 GLU cc_start: 0.7581 (tm-30) cc_final: 0.6949 (tt0) REVERT: X 184 PHE cc_start: 0.8767 (m-10) cc_final: 0.8515 (m-80) REVERT: X 194 LEU cc_start: 0.8192 (tt) cc_final: 0.7908 (tt) REVERT: X 237 ASP cc_start: 0.8065 (t0) cc_final: 0.7816 (t0) REVERT: X 238 THR cc_start: 0.8747 (m) cc_final: 0.8442 (m) REVERT: X 239 TYR cc_start: 0.8869 (m-10) cc_final: 0.8470 (m-80) REVERT: X 296 ASP cc_start: 0.8790 (t0) cc_final: 0.8539 (t0) REVERT: Y 22 ASP cc_start: 0.7903 (p0) cc_final: 0.7597 (p0) REVERT: Y 82 ARG cc_start: 0.8439 (ptm160) cc_final: 0.8053 (ptm-80) REVERT: Y 190 ARG cc_start: 0.8943 (ptt90) cc_final: 0.8732 (ttp80) REVERT: Z 30 GLU cc_start: 0.6566 (mp0) cc_final: 0.6227 (mp0) REVERT: Z 82 ARG cc_start: 0.8637 (ptm-80) cc_final: 0.8329 (mtp85) REVERT: Z 133 ASP cc_start: 0.6972 (OUTLIER) cc_final: 0.6739 (t0) REVERT: Z 181 ASP cc_start: 0.7648 (t0) cc_final: 0.7169 (t0) REVERT: Z 190 ARG cc_start: 0.9036 (ttp-170) cc_final: 0.8650 (ttp-170) REVERT: a 64 ASP cc_start: 0.8098 (m-30) cc_final: 0.7707 (m-30) REVERT: a 82 ARG cc_start: 0.8898 (ptm160) cc_final: 0.8650 (ptm-80) REVERT: a 87 GLN cc_start: 0.7961 (mt0) cc_final: 0.7689 (mt0) REVERT: a 132 TYR cc_start: 0.8915 (m-80) cc_final: 0.8333 (m-80) REVERT: a 156 ARG cc_start: 0.8341 (ttm170) cc_final: 0.7942 (ttm170) REVERT: a 168 LYS cc_start: 0.9562 (OUTLIER) cc_final: 0.9224 (tttt) REVERT: b 66 THR cc_start: 0.9207 (m) cc_final: 0.8916 (p) REVERT: b 73 LYS cc_start: 0.8315 (tttp) cc_final: 0.7953 (tttm) REVERT: b 87 GLN cc_start: 0.8139 (mt0) cc_final: 0.7892 (mt0) REVERT: b 168 LYS cc_start: 0.9127 (tttt) cc_final: 0.8882 (tttt) REVERT: b 181 ASP cc_start: 0.7878 (t0) cc_final: 0.7451 (t0) REVERT: c 22 ASP cc_start: 0.7968 (p0) cc_final: 0.7538 (p0) REVERT: c 25 LYS cc_start: 0.8843 (ptpt) cc_final: 0.8459 (ptpp) REVERT: c 156 ARG cc_start: 0.8737 (OUTLIER) cc_final: 0.8062 (ptp-170) REVERT: c 177 ASP cc_start: 0.8630 (p0) cc_final: 0.8194 (p0) REVERT: d 73 LYS cc_start: 0.8725 (tttp) cc_final: 0.8250 (tttm) REVERT: e 23 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.8058 (pp) REVERT: e 177 ASP cc_start: 0.7660 (p0) cc_final: 0.7314 (p0) REVERT: f 22 ASP cc_start: 0.7914 (p0) cc_final: 0.7453 (p0) REVERT: f 24 LEU cc_start: 0.8573 (OUTLIER) cc_final: 0.7946 (mt) REVERT: f 43 ASN cc_start: 0.9175 (t0) cc_final: 0.8834 (t0) REVERT: f 177 ASP cc_start: 0.7638 (p0) cc_final: 0.7371 (p0) REVERT: g 70 TYR cc_start: 0.9300 (t80) cc_final: 0.8982 (t80) REVERT: g 169 ARG cc_start: 0.8580 (tpt170) cc_final: 0.8276 (tpp-160) REVERT: h 177 ASP cc_start: 0.8136 (p0) cc_final: 0.7821 (p0) REVERT: h 181 ASP cc_start: 0.6986 (t0) cc_final: 0.6626 (t0) REVERT: i 20 ASP cc_start: 0.8632 (p0) cc_final: 0.8186 (p0) REVERT: i 160 LEU cc_start: 0.8285 (OUTLIER) cc_final: 0.8013 (pp) REVERT: i 169 ARG cc_start: 0.8454 (tpt170) cc_final: 0.7609 (tpt-90) REVERT: i 177 ASP cc_start: 0.7575 (p0) cc_final: 0.7279 (p0) REVERT: j 29 GLN cc_start: 0.8218 (tt0) cc_final: 0.7905 (tt0) REVERT: j 34 GLU cc_start: 0.7329 (tm-30) cc_final: 0.7043 (tt0) REVERT: j 177 ASP cc_start: 0.8186 (p0) cc_final: 0.7846 (p0) REVERT: k 101 GLU cc_start: 0.7402 (mt-10) cc_final: 0.7095 (mt-10) REVERT: k 132 TYR cc_start: 0.8700 (m-80) cc_final: 0.8169 (m-10) REVERT: l 21 LYS cc_start: 0.8283 (mtpp) cc_final: 0.7963 (mtmt) REVERT: l 22 ASP cc_start: 0.7637 (p0) cc_final: 0.7139 (p0) REVERT: l 24 LEU cc_start: 0.8706 (OUTLIER) cc_final: 0.8318 (mt) REVERT: l 34 GLU cc_start: 0.7362 (tm-30) cc_final: 0.6784 (tm-30) REVERT: l 43 ASN cc_start: 0.9131 (t0) cc_final: 0.8600 (t0) REVERT: l 177 ASP cc_start: 0.8344 (p0) cc_final: 0.7944 (p0) REVERT: m 70 TYR cc_start: 0.9197 (t80) cc_final: 0.8862 (t80) REVERT: n 177 ASP cc_start: 0.8247 (p0) cc_final: 0.7926 (p0) REVERT: n 181 ASP cc_start: 0.7660 (t0) cc_final: 0.6989 (t0) REVERT: o 20 ASP cc_start: 0.8426 (p0) cc_final: 0.7899 (p0) REVERT: o 66 THR cc_start: 0.8783 (m) cc_final: 0.8253 (p) REVERT: o 155 GLU cc_start: 0.7813 (tp30) cc_final: 0.7578 (tp30) REVERT: o 177 ASP cc_start: 0.8669 (p0) cc_final: 0.8069 (p0) REVERT: p 29 GLN cc_start: 0.8342 (tt0) cc_final: 0.7966 (tt0) REVERT: p 112 ARG cc_start: 0.8439 (ttt180) cc_final: 0.8233 (ttt180) REVERT: p 124 LEU cc_start: 0.8886 (mp) cc_final: 0.8627 (mp) REVERT: p 160 LEU cc_start: 0.8235 (OUTLIER) cc_final: 0.8021 (pp) REVERT: q 155 GLU cc_start: 0.7634 (tp30) cc_final: 0.7242 (tp30) REVERT: r 34 GLU cc_start: 0.7392 (tm-30) cc_final: 0.7037 (tm-30) REVERT: r 40 GLN cc_start: 0.7987 (mt0) cc_final: 0.7744 (mt0) REVERT: r 43 ASN cc_start: 0.9260 (t0) cc_final: 0.8578 (t0) REVERT: r 155 GLU cc_start: 0.7248 (tp30) cc_final: 0.6906 (tp30) REVERT: s 88 MET cc_start: 0.7344 (OUTLIER) cc_final: 0.7101 (mtp) REVERT: s 162 HIS cc_start: 0.8171 (m-70) cc_final: 0.7773 (m-70) REVERT: s 177 ASP cc_start: 0.8230 (p0) cc_final: 0.7703 (p0) REVERT: s 192 ASP cc_start: 0.8067 (t0) cc_final: 0.7418 (t0) REVERT: t 83 VAL cc_start: 0.9482 (OUTLIER) cc_final: 0.9266 (p) REVERT: t 181 ASP cc_start: 0.7546 (t0) cc_final: 0.7190 (t0) REVERT: u 96 SER cc_start: 0.8165 (p) cc_final: 0.7817 (m) REVERT: u 112 ARG cc_start: 0.8923 (ttt180) cc_final: 0.8695 (ttt180) REVERT: u 119 THR cc_start: 0.9102 (p) cc_final: 0.8766 (m) REVERT: u 144 LYS cc_start: 0.7429 (mttt) cc_final: 0.7039 (mttt) REVERT: u 175 PHE cc_start: 0.8907 (m-80) cc_final: 0.8663 (m-10) outliers start: 280 outliers final: 223 residues processed: 2506 average time/residue: 0.6711 time to fit residues: 2854.6856 Evaluate side-chains 2546 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 2303 time to evaluate : 6.302 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 219 ASN Chi-restraints excluded: chain A residue 292 THR Chi-restraints excluded: chain A residue 319 HIS Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 356 GLN Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 252 GLU Chi-restraints excluded: chain B residue 265 ASN Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain D residue 174 ASP Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain D residue 291 ILE Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 211 LEU Chi-restraints excluded: chain E residue 251 ASP Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 334 VAL Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 252 GLU Chi-restraints excluded: chain F residue 276 SER Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 232 ILE Chi-restraints excluded: chain G residue 323 VAL Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 211 LEU Chi-restraints excluded: chain H residue 232 ILE Chi-restraints excluded: chain H residue 252 GLU Chi-restraints excluded: chain H residue 319 HIS Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 252 GLU Chi-restraints excluded: chain I residue 323 VAL Chi-restraints excluded: chain I residue 324 THR Chi-restraints excluded: chain I residue 348 ARG Chi-restraints excluded: chain J residue 232 ILE Chi-restraints excluded: chain J residue 252 GLU Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 252 GLU Chi-restraints excluded: chain K residue 323 VAL Chi-restraints excluded: chain K residue 361 LEU Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain L residue 268 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 232 ILE Chi-restraints excluded: chain M residue 291 ILE Chi-restraints excluded: chain M residue 334 VAL Chi-restraints excluded: chain M residue 341 GLN Chi-restraints excluded: chain N residue 211 LEU Chi-restraints excluded: chain N residue 252 GLU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain N residue 294 MET Chi-restraints excluded: chain N residue 323 VAL Chi-restraints excluded: chain N residue 333 ASP Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 319 HIS Chi-restraints excluded: chain O residue 324 THR Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 232 ILE Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain P residue 361 LEU Chi-restraints excluded: chain Q residue 232 ILE Chi-restraints excluded: chain Q residue 260 LEU Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 319 HIS Chi-restraints excluded: chain Q residue 334 VAL Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain R residue 181 LYS Chi-restraints excluded: chain R residue 232 ILE Chi-restraints excluded: chain R residue 252 GLU Chi-restraints excluded: chain R residue 283 MET Chi-restraints excluded: chain S residue 181 LYS Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 211 LEU Chi-restraints excluded: chain T residue 223 ILE Chi-restraints excluded: chain T residue 252 GLU Chi-restraints excluded: chain T residue 282 LEU Chi-restraints excluded: chain T residue 283 MET Chi-restraints excluded: chain T residue 319 HIS Chi-restraints excluded: chain U residue 175 SER Chi-restraints excluded: chain U residue 232 ILE Chi-restraints excluded: chain U residue 252 GLU Chi-restraints excluded: chain U residue 293 LEU Chi-restraints excluded: chain U residue 315 SER Chi-restraints excluded: chain U residue 319 HIS Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 174 ASP Chi-restraints excluded: chain V residue 232 ILE Chi-restraints excluded: chain V residue 238 THR Chi-restraints excluded: chain V residue 255 LYS Chi-restraints excluded: chain V residue 268 SER Chi-restraints excluded: chain V residue 319 HIS Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 194 LEU Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain X residue 175 SER Chi-restraints excluded: chain X residue 211 LEU Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain X residue 252 GLU Chi-restraints excluded: chain X residue 255 LYS Chi-restraints excluded: chain X residue 268 SER Chi-restraints excluded: chain Y residue 38 VAL Chi-restraints excluded: chain Y residue 62 GLU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 178 VAL Chi-restraints excluded: chain Y residue 187 LEU Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 134 ILE Chi-restraints excluded: chain Z residue 177 ASP Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 74 THR Chi-restraints excluded: chain a residue 88 MET Chi-restraints excluded: chain a residue 109 ILE Chi-restraints excluded: chain a residue 128 VAL Chi-restraints excluded: chain a residue 168 LYS Chi-restraints excluded: chain b residue 44 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 131 SER Chi-restraints excluded: chain b residue 185 VAL Chi-restraints excluded: chain c residue 36 ILE Chi-restraints excluded: chain c residue 41 MET Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 156 ARG Chi-restraints excluded: chain c residue 185 VAL Chi-restraints excluded: chain d residue 25 LYS Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 114 GLU Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 62 GLU Chi-restraints excluded: chain e residue 83 VAL Chi-restraints excluded: chain e residue 97 SER Chi-restraints excluded: chain e residue 178 VAL Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 187 LEU Chi-restraints excluded: chain e residue 195 LEU Chi-restraints excluded: chain f residue 24 LEU Chi-restraints excluded: chain f residue 62 GLU Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 134 ILE Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain g residue 62 GLU Chi-restraints excluded: chain g residue 114 GLU Chi-restraints excluded: chain g residue 185 VAL Chi-restraints excluded: chain g residue 195 LEU Chi-restraints excluded: chain h residue 38 VAL Chi-restraints excluded: chain h residue 62 GLU Chi-restraints excluded: chain h residue 185 VAL Chi-restraints excluded: chain h residue 187 LEU Chi-restraints excluded: chain i residue 36 ILE Chi-restraints excluded: chain i residue 38 VAL Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 VAL Chi-restraints excluded: chain j residue 38 VAL Chi-restraints excluded: chain j residue 58 ILE Chi-restraints excluded: chain j residue 83 VAL Chi-restraints excluded: chain j residue 114 GLU Chi-restraints excluded: chain j residue 120 MET Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 187 LEU Chi-restraints excluded: chain k residue 62 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain k residue 133 ASP Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 62 GLU Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 114 GLU Chi-restraints excluded: chain l residue 134 ILE Chi-restraints excluded: chain l residue 175 PHE Chi-restraints excluded: chain l residue 202 VAL Chi-restraints excluded: chain m residue 44 ILE Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain m residue 118 GLN Chi-restraints excluded: chain m residue 131 SER Chi-restraints excluded: chain m residue 155 GLU Chi-restraints excluded: chain m residue 200 THR Chi-restraints excluded: chain n residue 44 ILE Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 178 VAL Chi-restraints excluded: chain n residue 185 VAL Chi-restraints excluded: chain n residue 202 VAL Chi-restraints excluded: chain o residue 30 GLU Chi-restraints excluded: chain o residue 83 VAL Chi-restraints excluded: chain o residue 114 GLU Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain p residue 114 GLU Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 187 LEU Chi-restraints excluded: chain q residue 83 VAL Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 120 MET Chi-restraints excluded: chain q residue 149 SER Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain r residue 62 GLU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 125 SER Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain s residue 38 VAL Chi-restraints excluded: chain s residue 83 VAL Chi-restraints excluded: chain s residue 88 MET Chi-restraints excluded: chain s residue 114 GLU Chi-restraints excluded: chain s residue 178 VAL Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 178 VAL Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain u residue 38 VAL Chi-restraints excluded: chain u residue 41 MET Chi-restraints excluded: chain u residue 83 VAL Chi-restraints excluded: chain u residue 110 GLU Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 146 VAL Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain v residue 38 VAL Chi-restraints excluded: chain v residue 62 GLU Chi-restraints excluded: chain v residue 130 ILE Chi-restraints excluded: chain v residue 185 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 523 optimal weight: 1.9990 chunk 843 optimal weight: 0.9990 chunk 514 optimal weight: 2.9990 chunk 400 optimal weight: 0.3980 chunk 586 optimal weight: 1.9990 chunk 884 optimal weight: 0.0670 chunk 814 optimal weight: 0.9980 chunk 704 optimal weight: 0.8980 chunk 73 optimal weight: 0.9980 chunk 544 optimal weight: 0.6980 chunk 431 optimal weight: 2.9990 overall best weight: 0.6118 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 219 ASN L 229 ASN ** M 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 29 GLN Y 87 GLN Y 173 ASN Y 194 GLN Z 31 GLN Z 162 HIS Z 196 GLN d 162 HIS e 76 GLN e 163 GLN i 115 GLN k 40 GLN k 162 HIS k 194 GLN l 196 GLN n 29 GLN n 196 GLN o 87 GLN q 162 HIS s 40 GLN s 163 GLN t 196 GLN u 173 ASN v 173 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8163 moved from start: 0.5145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 74160 Z= 0.170 Angle : 0.545 9.113 100392 Z= 0.282 Chirality : 0.043 0.270 10944 Planarity : 0.003 0.071 13200 Dihedral : 3.899 31.069 10129 Min Nonbonded Distance : 2.406 Molprobity Statistics. All-atom Clashscore : 5.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 3.60 % Allowed : 22.48 % Favored : 73.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.13 (0.09), residues: 8976 helix: 0.32 (0.09), residues: 3168 sheet: 0.09 (0.11), residues: 2304 loop : -0.40 (0.11), residues: 3504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP S 206 HIS 0.004 0.001 HIS O 249 PHE 0.013 0.001 PHE M 184 TYR 0.016 0.001 TYR K 347 ARG 0.014 0.000 ARG l 112 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17952 Ramachandran restraints generated. 8976 Oldfield, 0 Emsley, 8976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2621 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 2343 time to evaluate : 6.340 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 346 TYR cc_start: 0.9041 (t80) cc_final: 0.8709 (t80) REVERT: A 348 ARG cc_start: 0.8583 (ttp80) cc_final: 0.8254 (tmm-80) REVERT: B 211 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.7904 (mm) REVERT: B 225 GLU cc_start: 0.7313 (tm-30) cc_final: 0.6641 (tm-30) REVERT: C 174 ASP cc_start: 0.7064 (p0) cc_final: 0.6761 (p0) REVERT: C 261 SER cc_start: 0.8254 (t) cc_final: 0.7954 (t) REVERT: C 304 GLU cc_start: 0.7975 (tt0) cc_final: 0.7634 (tt0) REVERT: C 344 ASP cc_start: 0.7139 (m-30) cc_final: 0.6930 (t0) REVERT: D 239 TYR cc_start: 0.8935 (m-10) cc_final: 0.8386 (m-80) REVERT: E 203 ASP cc_start: 0.8057 (m-30) cc_final: 0.7487 (m-30) REVERT: F 180 GLU cc_start: 0.7561 (pm20) cc_final: 0.7326 (pm20) REVERT: F 239 TYR cc_start: 0.8650 (m-10) cc_final: 0.8350 (m-10) REVERT: F 326 VAL cc_start: 0.9336 (t) cc_final: 0.8993 (m) REVERT: G 318 ASN cc_start: 0.8543 (m-40) cc_final: 0.8288 (m-40) REVERT: G 347 TYR cc_start: 0.8360 (t80) cc_final: 0.7911 (t80) REVERT: H 176 LEU cc_start: 0.8661 (OUTLIER) cc_final: 0.8411 (mm) REVERT: H 203 ASP cc_start: 0.7827 (m-30) cc_final: 0.7262 (m-30) REVERT: H 344 ASP cc_start: 0.7813 (m-30) cc_final: 0.7389 (m-30) REVERT: H 355 VAL cc_start: 0.8588 (OUTLIER) cc_final: 0.8318 (p) REVERT: I 205 LEU cc_start: 0.8700 (mt) cc_final: 0.8417 (mp) REVERT: I 283 MET cc_start: 0.8464 (mtm) cc_final: 0.8160 (mtp) REVERT: I 319 HIS cc_start: 0.7846 (OUTLIER) cc_final: 0.7100 (p-80) REVERT: J 182 GLU cc_start: 0.6286 (tp30) cc_final: 0.5676 (tp30) REVERT: L 205 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8706 (tp) REVERT: L 245 TYR cc_start: 0.9148 (p90) cc_final: 0.8810 (p90) REVERT: L 340 ARG cc_start: 0.8349 (ttp-170) cc_final: 0.7985 (mmm-85) REVERT: M 174 ASP cc_start: 0.7260 (p0) cc_final: 0.6683 (p0) REVERT: M 203 ASP cc_start: 0.7502 (m-30) cc_final: 0.7146 (m-30) REVERT: M 225 GLU cc_start: 0.6901 (tm-30) cc_final: 0.6348 (tm-30) REVERT: M 347 TYR cc_start: 0.8199 (t80) cc_final: 0.7963 (t80) REVERT: N 333 ASP cc_start: 0.5536 (OUTLIER) cc_final: 0.5258 (t70) REVERT: O 191 ASP cc_start: 0.8182 (p0) cc_final: 0.7740 (p0) REVERT: O 215 ASP cc_start: 0.7848 (p0) cc_final: 0.7507 (p0) REVERT: O 230 LYS cc_start: 0.9019 (mtmt) cc_final: 0.8557 (mtmt) REVERT: O 268 SER cc_start: 0.8826 (p) cc_final: 0.8590 (t) REVERT: O 347 TYR cc_start: 0.8274 (t80) cc_final: 0.8029 (t80) REVERT: P 191 ASP cc_start: 0.8754 (p0) cc_final: 0.8387 (p0) REVERT: Q 225 GLU cc_start: 0.7836 (tm-30) cc_final: 0.7488 (tt0) REVERT: Q 245 TYR cc_start: 0.8916 (p90) cc_final: 0.8677 (p90) REVERT: Q 326 VAL cc_start: 0.9622 (t) cc_final: 0.9204 (m) REVERT: R 229 ASN cc_start: 0.8601 (t0) cc_final: 0.8032 (t0) REVERT: R 236 LEU cc_start: 0.9085 (tp) cc_final: 0.8800 (mt) REVERT: R 340 ARG cc_start: 0.8548 (ttp80) cc_final: 0.8339 (ttp80) REVERT: R 348 ARG cc_start: 0.8374 (ttp80) cc_final: 0.7978 (ttp80) REVERT: S 201 GLU cc_start: 0.6976 (tm-30) cc_final: 0.6285 (tm-30) REVERT: S 355 VAL cc_start: 0.8642 (OUTLIER) cc_final: 0.8408 (p) REVERT: S 357 PHE cc_start: 0.9110 (m-80) cc_final: 0.8619 (m-80) REVERT: T 201 GLU cc_start: 0.6202 (tm-30) cc_final: 0.5632 (tm-30) REVERT: U 191 ASP cc_start: 0.8633 (p0) cc_final: 0.8081 (p0) REVERT: U 215 ASP cc_start: 0.8215 (p0) cc_final: 0.7840 (p0) REVERT: U 298 THR cc_start: 0.9116 (p) cc_final: 0.8722 (p) REVERT: U 319 HIS cc_start: 0.7076 (OUTLIER) cc_final: 0.6280 (p-80) REVERT: V 246 TYR cc_start: 0.8588 (m-10) cc_final: 0.8212 (m-10) REVERT: V 282 LEU cc_start: 0.8970 (tt) cc_final: 0.8450 (tt) REVERT: V 295 ASP cc_start: 0.7683 (t0) cc_final: 0.7386 (m-30) REVERT: W 194 LEU cc_start: 0.8646 (OUTLIER) cc_final: 0.8194 (mt) REVERT: W 203 ASP cc_start: 0.7921 (m-30) cc_final: 0.7606 (m-30) REVERT: W 225 GLU cc_start: 0.7577 (tm-30) cc_final: 0.6931 (tt0) REVERT: X 184 PHE cc_start: 0.8763 (m-10) cc_final: 0.8515 (m-80) REVERT: X 266 THR cc_start: 0.7719 (p) cc_final: 0.7184 (m) REVERT: X 296 ASP cc_start: 0.8805 (t0) cc_final: 0.8560 (t0) REVERT: X 349 THR cc_start: 0.9248 (m) cc_final: 0.8992 (m) REVERT: Y 22 ASP cc_start: 0.7949 (p0) cc_final: 0.7624 (p0) REVERT: Y 156 ARG cc_start: 0.8186 (ptp-110) cc_final: 0.7958 (ttm-80) REVERT: Y 190 ARG cc_start: 0.8967 (ptt90) cc_final: 0.8681 (ttp80) REVERT: Z 30 GLU cc_start: 0.6551 (mp0) cc_final: 0.6312 (mp0) REVERT: Z 82 ARG cc_start: 0.8585 (ptm-80) cc_final: 0.8220 (mtp85) REVERT: Z 133 ASP cc_start: 0.7247 (OUTLIER) cc_final: 0.6969 (t0) REVERT: Z 181 ASP cc_start: 0.7988 (t0) cc_final: 0.7522 (t0) REVERT: Z 190 ARG cc_start: 0.9126 (ttp-170) cc_final: 0.8766 (ttp-110) REVERT: a 64 ASP cc_start: 0.8156 (m-30) cc_final: 0.7766 (m-30) REVERT: a 82 ARG cc_start: 0.8876 (ptm160) cc_final: 0.8637 (ptm-80) REVERT: a 87 GLN cc_start: 0.7963 (mt0) cc_final: 0.7747 (mt0) REVERT: a 168 LYS cc_start: 0.9573 (OUTLIER) cc_final: 0.9229 (tttt) REVERT: b 66 THR cc_start: 0.9249 (m) cc_final: 0.8951 (p) REVERT: b 73 LYS cc_start: 0.8322 (tttp) cc_final: 0.7938 (tttm) REVERT: b 76 GLN cc_start: 0.8772 (mt0) cc_final: 0.8491 (mt0) REVERT: b 87 GLN cc_start: 0.8131 (mt0) cc_final: 0.7863 (mt0) REVERT: b 168 LYS cc_start: 0.9131 (tttt) cc_final: 0.8587 (mttt) REVERT: b 181 ASP cc_start: 0.7865 (t0) cc_final: 0.7482 (t0) REVERT: c 22 ASP cc_start: 0.7958 (p0) cc_final: 0.7604 (p0) REVERT: c 25 LYS cc_start: 0.8857 (ptpt) cc_final: 0.8453 (ptpp) REVERT: c 156 ARG cc_start: 0.8762 (OUTLIER) cc_final: 0.8072 (ptp-170) REVERT: c 177 ASP cc_start: 0.8677 (p0) cc_final: 0.8286 (p0) REVERT: d 73 LYS cc_start: 0.8775 (tttp) cc_final: 0.8338 (tttm) REVERT: e 23 LEU cc_start: 0.8292 (OUTLIER) cc_final: 0.8060 (pp) REVERT: e 177 ASP cc_start: 0.7607 (p0) cc_final: 0.7259 (p0) REVERT: f 22 ASP cc_start: 0.7932 (p0) cc_final: 0.7485 (p0) REVERT: f 24 LEU cc_start: 0.8589 (OUTLIER) cc_final: 0.7975 (mt) REVERT: f 43 ASN cc_start: 0.9180 (t0) cc_final: 0.8845 (t0) REVERT: f 177 ASP cc_start: 0.7661 (p0) cc_final: 0.7410 (p0) REVERT: g 25 LYS cc_start: 0.8811 (ptpp) cc_final: 0.8569 (ptmt) REVERT: g 70 TYR cc_start: 0.9306 (t80) cc_final: 0.8975 (t80) REVERT: g 169 ARG cc_start: 0.8590 (tpt170) cc_final: 0.8291 (tpp-160) REVERT: h 177 ASP cc_start: 0.8316 (p0) cc_final: 0.7983 (p0) REVERT: h 181 ASP cc_start: 0.7010 (t0) cc_final: 0.6640 (t0) REVERT: i 20 ASP cc_start: 0.8673 (p0) cc_final: 0.8223 (p0) REVERT: i 132 TYR cc_start: 0.8948 (m-80) cc_final: 0.8717 (m-80) REVERT: i 160 LEU cc_start: 0.8286 (OUTLIER) cc_final: 0.8040 (pp) REVERT: i 169 ARG cc_start: 0.8477 (tpt170) cc_final: 0.7631 (tpt-90) REVERT: i 177 ASP cc_start: 0.7421 (p0) cc_final: 0.7103 (p0) REVERT: j 29 GLN cc_start: 0.8263 (tt0) cc_final: 0.7992 (tt0) REVERT: j 34 GLU cc_start: 0.7292 (tm-30) cc_final: 0.7040 (tt0) REVERT: j 177 ASP cc_start: 0.8184 (p0) cc_final: 0.7840 (p0) REVERT: k 40 GLN cc_start: 0.8141 (mt0) cc_final: 0.7800 (mt0) REVERT: k 101 GLU cc_start: 0.7272 (mt-10) cc_final: 0.6971 (mt-10) REVERT: k 132 TYR cc_start: 0.8687 (m-80) cc_final: 0.8242 (m-10) REVERT: l 24 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8372 (mt) REVERT: l 34 GLU cc_start: 0.7429 (tm-30) cc_final: 0.6794 (tm-30) REVERT: l 43 ASN cc_start: 0.9159 (t0) cc_final: 0.8665 (t0) REVERT: l 132 TYR cc_start: 0.8701 (m-80) cc_final: 0.8471 (m-80) REVERT: l 177 ASP cc_start: 0.8092 (p0) cc_final: 0.7786 (p0) REVERT: m 70 TYR cc_start: 0.9207 (t80) cc_final: 0.8843 (t80) REVERT: n 41 MET cc_start: 0.8977 (ttp) cc_final: 0.8695 (mtp) REVERT: n 177 ASP cc_start: 0.8242 (p0) cc_final: 0.7922 (p0) REVERT: n 181 ASP cc_start: 0.7683 (t0) cc_final: 0.7030 (t0) REVERT: o 66 THR cc_start: 0.8978 (m) cc_final: 0.8541 (p) REVERT: o 155 GLU cc_start: 0.7808 (tp30) cc_final: 0.7560 (tp30) REVERT: o 177 ASP cc_start: 0.8698 (p0) cc_final: 0.8122 (p0) REVERT: p 29 GLN cc_start: 0.8337 (tt0) cc_final: 0.7959 (tt0) REVERT: p 124 LEU cc_start: 0.8917 (mp) cc_final: 0.8662 (mp) REVERT: q 155 GLU cc_start: 0.7628 (tp30) cc_final: 0.7245 (tp30) REVERT: r 34 GLU cc_start: 0.7480 (tm-30) cc_final: 0.7143 (tm-30) REVERT: r 40 GLN cc_start: 0.7991 (mt0) cc_final: 0.7748 (mt0) REVERT: r 43 ASN cc_start: 0.9273 (t0) cc_final: 0.8592 (t0) REVERT: r 155 GLU cc_start: 0.7220 (tp30) cc_final: 0.6856 (tp30) REVERT: s 88 MET cc_start: 0.7350 (OUTLIER) cc_final: 0.7088 (mtp) REVERT: s 162 HIS cc_start: 0.8205 (m-70) cc_final: 0.7847 (m-70) REVERT: s 177 ASP cc_start: 0.8232 (p0) cc_final: 0.7722 (p0) REVERT: s 192 ASP cc_start: 0.8076 (t0) cc_final: 0.7474 (t0) REVERT: t 83 VAL cc_start: 0.9527 (OUTLIER) cc_final: 0.9311 (p) REVERT: t 181 ASP cc_start: 0.7566 (t0) cc_final: 0.7236 (t0) REVERT: u 96 SER cc_start: 0.8104 (p) cc_final: 0.7776 (m) REVERT: u 119 THR cc_start: 0.9211 (p) cc_final: 0.8932 (m) REVERT: u 144 LYS cc_start: 0.7449 (mttt) cc_final: 0.7077 (mttt) REVERT: u 175 PHE cc_start: 0.8868 (m-80) cc_final: 0.8628 (m-10) REVERT: v 101 GLU cc_start: 0.7027 (mt-10) cc_final: 0.6800 (mt-10) outliers start: 278 outliers final: 236 residues processed: 2472 average time/residue: 0.6837 time to fit residues: 2876.3260 Evaluate side-chains 2552 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 2298 time to evaluate : 6.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 219 ASN Chi-restraints excluded: chain A residue 292 THR Chi-restraints excluded: chain A residue 319 HIS Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 356 GLN Chi-restraints excluded: chain B residue 211 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 252 GLU Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain D residue 291 ILE Chi-restraints excluded: chain D residue 319 HIS Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 251 ASP Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 334 VAL Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 181 LYS Chi-restraints excluded: chain F residue 252 GLU Chi-restraints excluded: chain F residue 276 SER Chi-restraints excluded: chain F residue 319 HIS Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 232 ILE Chi-restraints excluded: chain G residue 323 VAL Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 211 LEU Chi-restraints excluded: chain H residue 232 ILE Chi-restraints excluded: chain H residue 252 GLU Chi-restraints excluded: chain H residue 319 HIS Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 252 GLU Chi-restraints excluded: chain I residue 319 HIS Chi-restraints excluded: chain I residue 323 VAL Chi-restraints excluded: chain I residue 324 THR Chi-restraints excluded: chain I residue 348 ARG Chi-restraints excluded: chain J residue 232 ILE Chi-restraints excluded: chain J residue 252 GLU Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 252 GLU Chi-restraints excluded: chain K residue 323 VAL Chi-restraints excluded: chain K residue 361 LEU Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain L residue 268 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 232 ILE Chi-restraints excluded: chain M residue 291 ILE Chi-restraints excluded: chain M residue 334 VAL Chi-restraints excluded: chain N residue 252 GLU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain N residue 323 VAL Chi-restraints excluded: chain N residue 333 ASP Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 232 ILE Chi-restraints excluded: chain O residue 319 HIS Chi-restraints excluded: chain O residue 324 THR Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 210 VAL Chi-restraints excluded: chain P residue 232 ILE Chi-restraints excluded: chain P residue 315 SER Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain P residue 361 LEU Chi-restraints excluded: chain Q residue 232 ILE Chi-restraints excluded: chain Q residue 252 GLU Chi-restraints excluded: chain Q residue 260 LEU Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 319 HIS Chi-restraints excluded: chain Q residue 334 VAL Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain R residue 181 LYS Chi-restraints excluded: chain R residue 232 ILE Chi-restraints excluded: chain R residue 252 GLU Chi-restraints excluded: chain R residue 283 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain S residue 181 LYS Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 252 GLU Chi-restraints excluded: chain T residue 282 LEU Chi-restraints excluded: chain T residue 283 MET Chi-restraints excluded: chain T residue 293 LEU Chi-restraints excluded: chain T residue 319 HIS Chi-restraints excluded: chain U residue 175 SER Chi-restraints excluded: chain U residue 232 ILE Chi-restraints excluded: chain U residue 252 GLU Chi-restraints excluded: chain U residue 293 LEU Chi-restraints excluded: chain U residue 315 SER Chi-restraints excluded: chain U residue 319 HIS Chi-restraints excluded: chain U residue 326 VAL Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 174 ASP Chi-restraints excluded: chain V residue 193 MET Chi-restraints excluded: chain V residue 232 ILE Chi-restraints excluded: chain V residue 238 THR Chi-restraints excluded: chain V residue 255 LYS Chi-restraints excluded: chain V residue 268 SER Chi-restraints excluded: chain V residue 319 HIS Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 194 LEU Chi-restraints excluded: chain W residue 201 GLU Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain X residue 175 SER Chi-restraints excluded: chain X residue 211 LEU Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain X residue 252 GLU Chi-restraints excluded: chain X residue 255 LYS Chi-restraints excluded: chain X residue 268 SER Chi-restraints excluded: chain Y residue 38 VAL Chi-restraints excluded: chain Y residue 59 THR Chi-restraints excluded: chain Y residue 62 GLU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 178 VAL Chi-restraints excluded: chain Y residue 187 LEU Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 134 ILE Chi-restraints excluded: chain Z residue 177 ASP Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 74 THR Chi-restraints excluded: chain a residue 88 MET Chi-restraints excluded: chain a residue 109 ILE Chi-restraints excluded: chain a residue 128 VAL Chi-restraints excluded: chain a residue 168 LYS Chi-restraints excluded: chain b residue 44 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 131 SER Chi-restraints excluded: chain b residue 185 VAL Chi-restraints excluded: chain c residue 36 ILE Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 156 ARG Chi-restraints excluded: chain c residue 185 VAL Chi-restraints excluded: chain d residue 25 LYS Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 185 VAL Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 62 GLU Chi-restraints excluded: chain e residue 97 SER Chi-restraints excluded: chain e residue 178 VAL Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 187 LEU Chi-restraints excluded: chain f residue 24 LEU Chi-restraints excluded: chain f residue 62 GLU Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 134 ILE Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain g residue 62 GLU Chi-restraints excluded: chain g residue 114 GLU Chi-restraints excluded: chain g residue 164 ILE Chi-restraints excluded: chain g residue 185 VAL Chi-restraints excluded: chain g residue 195 LEU Chi-restraints excluded: chain h residue 38 VAL Chi-restraints excluded: chain h residue 62 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 185 VAL Chi-restraints excluded: chain h residue 187 LEU Chi-restraints excluded: chain i residue 36 ILE Chi-restraints excluded: chain i residue 38 VAL Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 VAL Chi-restraints excluded: chain j residue 38 VAL Chi-restraints excluded: chain j residue 58 ILE Chi-restraints excluded: chain j residue 83 VAL Chi-restraints excluded: chain j residue 114 GLU Chi-restraints excluded: chain j residue 120 MET Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 187 LEU Chi-restraints excluded: chain k residue 62 GLU Chi-restraints excluded: chain k residue 83 VAL Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain k residue 133 ASP Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 62 GLU Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 114 GLU Chi-restraints excluded: chain l residue 134 ILE Chi-restraints excluded: chain l residue 175 PHE Chi-restraints excluded: chain l residue 202 VAL Chi-restraints excluded: chain m residue 44 ILE Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain m residue 118 GLN Chi-restraints excluded: chain m residue 131 SER Chi-restraints excluded: chain m residue 155 GLU Chi-restraints excluded: chain m residue 178 VAL Chi-restraints excluded: chain m residue 200 THR Chi-restraints excluded: chain n residue 44 ILE Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 174 SER Chi-restraints excluded: chain n residue 178 VAL Chi-restraints excluded: chain n residue 185 VAL Chi-restraints excluded: chain n residue 202 VAL Chi-restraints excluded: chain o residue 30 GLU Chi-restraints excluded: chain o residue 83 VAL Chi-restraints excluded: chain o residue 114 GLU Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain p residue 114 GLU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 187 LEU Chi-restraints excluded: chain p residue 200 THR Chi-restraints excluded: chain q residue 83 VAL Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 120 MET Chi-restraints excluded: chain q residue 149 SER Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain r residue 62 GLU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 125 SER Chi-restraints excluded: chain r residue 164 ILE Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 202 VAL Chi-restraints excluded: chain s residue 38 VAL Chi-restraints excluded: chain s residue 88 MET Chi-restraints excluded: chain s residue 114 GLU Chi-restraints excluded: chain s residue 178 VAL Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 82 ARG Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 178 VAL Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain u residue 38 VAL Chi-restraints excluded: chain u residue 41 MET Chi-restraints excluded: chain u residue 83 VAL Chi-restraints excluded: chain u residue 110 GLU Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 146 VAL Chi-restraints excluded: chain u residue 173 ASN Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain v residue 38 VAL Chi-restraints excluded: chain v residue 62 GLU Chi-restraints excluded: chain v residue 130 ILE Chi-restraints excluded: chain v residue 185 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 559 optimal weight: 5.9990 chunk 750 optimal weight: 3.9990 chunk 215 optimal weight: 3.9990 chunk 649 optimal weight: 0.8980 chunk 104 optimal weight: 5.9990 chunk 195 optimal weight: 2.9990 chunk 705 optimal weight: 0.8980 chunk 295 optimal weight: 0.6980 chunk 724 optimal weight: 0.7980 chunk 89 optimal weight: 0.9990 chunk 129 optimal weight: 1.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 219 ASN L 229 ASN ** M 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 219 ASN Y 29 GLN Y 87 GLN Y 173 ASN Y 194 GLN Z 162 HIS b 111 GLN c 162 HIS ** d 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 162 HIS d 163 GLN ** e 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 76 GLN e 163 GLN g 163 GLN i 115 GLN ** k 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 29 GLN ** l 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 29 GLN ** o 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 162 HIS s 40 GLN t 118 GLN v 173 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3262 r_free = 0.3262 target = 0.119783 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2915 r_free = 0.2915 target = 0.093396 restraints weight = 93636.030| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 51)----------------| | r_work = 0.2971 r_free = 0.2971 target = 0.097480 restraints weight = 45021.518| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3007 r_free = 0.3007 target = 0.100188 restraints weight = 28028.280| |-----------------------------------------------------------------------------| r_work (final): 0.3009 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8305 moved from start: 0.5162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.124 74160 Z= 0.208 Angle : 0.598 59.200 100392 Z= 0.318 Chirality : 0.044 0.623 10944 Planarity : 0.003 0.085 13200 Dihedral : 3.908 30.742 10129 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.43 % Favored : 97.56 % Rotamer: Outliers : 3.62 % Allowed : 22.68 % Favored : 73.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.11 (0.09), residues: 8976 helix: 0.34 (0.09), residues: 3168 sheet: 0.10 (0.11), residues: 2304 loop : -0.40 (0.11), residues: 3504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP S 206 HIS 0.003 0.001 HIS O 249 PHE 0.013 0.001 PHE M 184 TYR 0.016 0.001 TYR K 347 ARG 0.015 0.001 ARG a 112 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 37891.23 seconds wall clock time: 643 minutes 30.87 seconds (38610.87 seconds total)