Starting phenix.real_space_refine on Sun Sep 29 02:57:39 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uot_20832/09_2024/6uot_20832.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uot_20832/09_2024/6uot_20832.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uot_20832/09_2024/6uot_20832.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uot_20832/09_2024/6uot_20832.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uot_20832/09_2024/6uot_20832.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uot_20832/09_2024/6uot_20832.cif" } resolution = 3.3 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= 0.012 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 Symmetric amino acids flipped. Time to flip 48 residue(s): 0.15s 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: 11.10, per 1000 atoms: 0.15 Number of scatterers: 72744 At special positions: 0 Unit cell: (254.76, 254.76, 76.56, 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: 12.04 Conformation dependent library (CDL) restraints added in 6.7 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: 312 helices and 120 sheets defined 41.0% alpha, 17.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.67 Creating SS restraints... Processing helix chain 'A' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU A 177 " --> pdb=" O LEU A 173 " (cutoff:3.500A) Processing helix chain 'A' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR A 204 " --> pdb=" O ASN A 200 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU A 205 " --> pdb=" O GLU A 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN A 209 " --> pdb=" O LEU A 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL A 210 " --> pdb=" O TRP A 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY A 214 " --> pdb=" O VAL A 210 " (cutoff:3.500A) Processing helix chain 'A' and resid 228 through 240 removed outlier: 3.574A pdb=" N ILE A 232 " --> pdb=" O GLU A 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE A 234 " --> pdb=" O LYS A 230 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N THR A 238 " --> pdb=" O ILE A 234 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYR A 240 " --> pdb=" O LEU A 236 " (cutoff:3.500A) Processing helix chain 'A' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU A 272 " --> pdb=" O SER A 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU A 273 " --> pdb=" O LYS A 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL A 274 " --> pdb=" O LYS A 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA A 281 " --> pdb=" O GLN A 277 " (cutoff:3.500A) Processing helix chain 'A' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA A 299 " --> pdb=" O ASP A 295 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA A 303 " --> pdb=" O ALA A 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU A 307 " --> pdb=" O ALA A 303 " (cutoff:3.500A) Processing helix chain 'A' and resid 332 through 351 removed outlier: 3.591A pdb=" N ILE A 336 " --> pdb=" O ASP A 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA A 339 " --> pdb=" O GLU A 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG A 348 " --> pdb=" O ASP A 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR A 349 " --> pdb=" O SER A 345 " (cutoff:3.500A) Processing helix chain 'B' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU B 177 " --> pdb=" O LEU B 173 " (cutoff:3.500A) Processing helix chain 'B' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR B 204 " --> pdb=" O ASN B 200 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU B 205 " --> pdb=" O GLU B 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN B 209 " --> pdb=" O LEU B 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL B 210 " --> pdb=" O TRP B 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY B 214 " --> pdb=" O VAL B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE B 232 " --> pdb=" O GLU B 228 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE B 234 " --> pdb=" O LYS B 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR B 238 " --> pdb=" O ILE B 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR B 240 " --> pdb=" O LEU B 236 " (cutoff:3.500A) Processing helix chain 'B' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU B 272 " --> pdb=" O SER B 268 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU B 273 " --> pdb=" O LYS B 269 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N VAL B 274 " --> pdb=" O LYS B 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA B 281 " --> pdb=" O GLN B 277 " (cutoff:3.500A) Processing helix chain 'B' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA B 299 " --> pdb=" O ASP B 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA B 303 " --> pdb=" O ALA B 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU B 307 " --> pdb=" O ALA B 303 " (cutoff:3.500A) Processing helix chain 'B' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE B 336 " --> pdb=" O ASP B 332 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA B 339 " --> pdb=" O GLU B 335 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG B 348 " --> pdb=" O ASP B 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR B 349 " --> pdb=" O SER B 345 " (cutoff:3.500A) Processing helix chain 'C' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU C 177 " --> pdb=" O LEU C 173 " (cutoff:3.500A) Processing helix chain 'C' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR C 204 " --> pdb=" O ASN C 200 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU C 205 " --> pdb=" O GLU C 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN C 209 " --> pdb=" O LEU C 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL C 210 " --> pdb=" O TRP C 206 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY C 214 " --> pdb=" O VAL C 210 " (cutoff:3.500A) Processing helix chain 'C' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE C 232 " --> pdb=" O GLU C 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE C 234 " --> pdb=" O LYS C 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR C 238 " --> pdb=" O ILE C 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR C 240 " --> pdb=" O LEU C 236 " (cutoff:3.500A) Processing helix chain 'C' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU C 272 " --> pdb=" O SER C 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU C 273 " --> pdb=" O LYS C 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL C 274 " --> pdb=" O LYS C 270 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA C 281 " --> pdb=" O GLN C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA C 299 " --> pdb=" O ASP C 295 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA C 303 " --> pdb=" O ALA C 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU C 307 " --> pdb=" O ALA C 303 " (cutoff:3.500A) Processing helix chain 'C' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE C 336 " --> pdb=" O ASP C 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA C 339 " --> pdb=" O GLU C 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG C 348 " --> pdb=" O ASP C 344 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N THR C 349 " --> pdb=" O SER C 345 " (cutoff:3.500A) Processing helix chain 'D' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU D 177 " --> pdb=" O LEU D 173 " (cutoff:3.500A) Processing helix chain 'D' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR D 204 " --> pdb=" O ASN D 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU D 205 " --> pdb=" O GLU D 201 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN D 209 " --> pdb=" O LEU D 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL D 210 " --> pdb=" O TRP D 206 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY D 214 " --> pdb=" O VAL D 210 " (cutoff:3.500A) Processing helix chain 'D' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE D 232 " --> pdb=" O GLU D 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE D 234 " --> pdb=" O LYS D 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR D 238 " --> pdb=" O ILE D 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR D 240 " --> pdb=" O LEU D 236 " (cutoff:3.500A) Processing helix chain 'D' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU D 272 " --> pdb=" O SER D 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU D 273 " --> pdb=" O LYS D 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL D 274 " --> pdb=" O LYS D 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA D 281 " --> pdb=" O GLN D 277 " (cutoff:3.500A) Processing helix chain 'D' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA D 299 " --> pdb=" O ASP D 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA D 303 " --> pdb=" O ALA D 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU D 307 " --> pdb=" O ALA D 303 " (cutoff:3.500A) Processing helix chain 'D' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE D 336 " --> pdb=" O ASP D 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA D 339 " --> pdb=" O GLU D 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG D 348 " --> pdb=" O ASP D 344 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N THR D 349 " --> pdb=" O SER D 345 " (cutoff:3.500A) Processing helix chain 'E' and resid 172 through 177 removed outlier: 3.584A pdb=" N LEU E 177 " --> pdb=" O LEU E 173 " (cutoff:3.500A) Processing helix chain 'E' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR E 204 " --> pdb=" O ASN E 200 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU E 205 " --> pdb=" O GLU E 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN E 209 " --> pdb=" O LEU E 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL E 210 " --> pdb=" O TRP E 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY E 214 " --> pdb=" O VAL E 210 " (cutoff:3.500A) Processing helix chain 'E' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE E 232 " --> pdb=" O GLU E 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE E 234 " --> pdb=" O LYS E 230 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N THR E 238 " --> pdb=" O ILE E 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR E 240 " --> pdb=" O LEU E 236 " (cutoff:3.500A) Processing helix chain 'E' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU E 272 " --> pdb=" O SER E 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU E 273 " --> pdb=" O LYS E 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL E 274 " --> pdb=" O LYS E 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA E 281 " --> pdb=" O GLN E 277 " (cutoff:3.500A) Processing helix chain 'E' and resid 295 through 310 removed outlier: 3.566A pdb=" N ALA E 299 " --> pdb=" O ASP E 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA E 303 " --> pdb=" O ALA E 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU E 307 " --> pdb=" O ALA E 303 " (cutoff:3.500A) Processing helix chain 'E' and resid 332 through 351 removed outlier: 3.591A pdb=" N ILE E 336 " --> pdb=" O ASP E 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA E 339 " --> pdb=" O GLU E 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG E 348 " --> pdb=" O ASP E 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR E 349 " --> pdb=" O SER E 345 " (cutoff:3.500A) Processing helix chain 'F' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU F 177 " --> pdb=" O LEU F 173 " (cutoff:3.500A) Processing helix chain 'F' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR F 204 " --> pdb=" O ASN F 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU F 205 " --> pdb=" O GLU F 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN F 209 " --> pdb=" O LEU F 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL F 210 " --> pdb=" O TRP F 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY F 214 " --> pdb=" O VAL F 210 " (cutoff:3.500A) Processing helix chain 'F' and resid 228 through 240 removed outlier: 3.574A pdb=" N ILE F 232 " --> pdb=" O GLU F 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE F 234 " --> pdb=" O LYS F 230 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N THR F 238 " --> pdb=" O ILE F 234 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYR F 240 " --> pdb=" O LEU F 236 " (cutoff:3.500A) Processing helix chain 'F' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU F 272 " --> pdb=" O SER F 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU F 273 " --> pdb=" O LYS F 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL F 274 " --> pdb=" O LYS F 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA F 281 " --> pdb=" O GLN F 277 " (cutoff:3.500A) Processing helix chain 'F' and resid 295 through 310 removed outlier: 3.566A pdb=" N ALA F 299 " --> pdb=" O ASP F 295 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA F 303 " --> pdb=" O ALA F 299 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU F 307 " --> pdb=" O ALA F 303 " (cutoff:3.500A) Processing helix chain 'F' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE F 336 " --> pdb=" O ASP F 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA F 339 " --> pdb=" O GLU F 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG F 348 " --> pdb=" O ASP F 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR F 349 " --> pdb=" O SER F 345 " (cutoff:3.500A) Processing helix chain 'G' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU G 177 " --> pdb=" O LEU G 173 " (cutoff:3.500A) Processing helix chain 'G' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR G 204 " --> pdb=" O ASN G 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU G 205 " --> pdb=" O GLU G 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN G 209 " --> pdb=" O LEU G 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL G 210 " --> pdb=" O TRP G 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY G 214 " --> pdb=" O VAL G 210 " (cutoff:3.500A) Processing helix chain 'G' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE G 232 " --> pdb=" O GLU G 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE G 234 " --> pdb=" O LYS G 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR G 238 " --> pdb=" O ILE G 234 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYR G 240 " --> pdb=" O LEU G 236 " (cutoff:3.500A) Processing helix chain 'G' and resid 268 through 283 removed outlier: 3.597A pdb=" N LEU G 272 " --> pdb=" O SER G 268 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU G 273 " --> pdb=" O LYS G 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL G 274 " --> pdb=" O LYS G 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA G 281 " --> pdb=" O GLN G 277 " (cutoff:3.500A) Processing helix chain 'G' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA G 299 " --> pdb=" O ASP G 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA G 303 " --> pdb=" O ALA G 299 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU G 307 " --> pdb=" O ALA G 303 " (cutoff:3.500A) Processing helix chain 'G' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE G 336 " --> pdb=" O ASP G 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA G 339 " --> pdb=" O GLU G 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG G 348 " --> pdb=" O ASP G 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR G 349 " --> pdb=" O SER G 345 " (cutoff:3.500A) Processing helix chain 'H' and resid 172 through 177 removed outlier: 3.584A pdb=" N LEU H 177 " --> pdb=" O LEU H 173 " (cutoff:3.500A) Processing helix chain 'H' and resid 200 through 214 removed outlier: 3.557A pdb=" N THR H 204 " --> pdb=" O ASN H 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU H 205 " --> pdb=" O GLU H 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN H 209 " --> pdb=" O LEU H 205 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL H 210 " --> pdb=" O TRP H 206 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY H 214 " --> pdb=" O VAL H 210 " (cutoff:3.500A) Processing helix chain 'H' and resid 228 through 240 removed outlier: 3.574A pdb=" N ILE H 232 " --> pdb=" O GLU H 228 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE H 234 " --> pdb=" O LYS H 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR H 238 " --> pdb=" O ILE H 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR H 240 " --> pdb=" O LEU H 236 " (cutoff:3.500A) Processing helix chain 'H' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU H 272 " --> pdb=" O SER H 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU H 273 " --> pdb=" O LYS H 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL H 274 " --> pdb=" O LYS H 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA H 281 " --> pdb=" O GLN H 277 " (cutoff:3.500A) Processing helix chain 'H' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA H 299 " --> pdb=" O ASP H 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA H 303 " --> pdb=" O ALA H 299 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU H 307 " --> pdb=" O ALA H 303 " (cutoff:3.500A) Processing helix chain 'H' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE H 336 " --> pdb=" O ASP H 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA H 339 " --> pdb=" O GLU H 335 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG H 348 " --> pdb=" O ASP H 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR H 349 " --> pdb=" O SER H 345 " (cutoff:3.500A) Processing helix chain 'I' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU I 177 " --> pdb=" O LEU I 173 " (cutoff:3.500A) Processing helix chain 'I' and resid 200 through 214 removed outlier: 3.557A pdb=" N THR I 204 " --> pdb=" O ASN I 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN I 209 " --> pdb=" O LEU I 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL I 210 " --> pdb=" O TRP I 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY I 214 " --> pdb=" O VAL I 210 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE I 232 " --> pdb=" O GLU I 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE I 234 " --> pdb=" O LYS I 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR I 238 " --> pdb=" O ILE I 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR I 240 " --> pdb=" O LEU I 236 " (cutoff:3.500A) Processing helix chain 'I' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU I 272 " --> pdb=" O SER I 268 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU I 273 " --> pdb=" O LYS I 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL I 274 " --> pdb=" O LYS I 270 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA I 281 " --> pdb=" O GLN I 277 " (cutoff:3.500A) Processing helix chain 'I' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA I 299 " --> pdb=" O ASP I 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA I 303 " --> pdb=" O ALA I 299 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU I 307 " --> pdb=" O ALA I 303 " (cutoff:3.500A) Processing helix chain 'I' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE I 336 " --> pdb=" O ASP I 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA I 339 " --> pdb=" O GLU I 335 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG I 348 " --> pdb=" O ASP I 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR I 349 " --> pdb=" O SER I 345 " (cutoff:3.500A) Processing helix chain 'J' and resid 172 through 177 removed outlier: 3.584A pdb=" N LEU J 177 " --> pdb=" O LEU J 173 " (cutoff:3.500A) Processing helix chain 'J' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR J 204 " --> pdb=" O ASN J 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU J 205 " --> pdb=" O GLU J 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN J 209 " --> pdb=" O LEU J 205 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL J 210 " --> pdb=" O TRP J 206 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY J 214 " --> pdb=" O VAL J 210 " (cutoff:3.500A) Processing helix chain 'J' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE J 232 " --> pdb=" O GLU J 228 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE J 234 " --> pdb=" O LYS J 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR J 238 " --> pdb=" O ILE J 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR J 240 " --> pdb=" O LEU J 236 " (cutoff:3.500A) Processing helix chain 'J' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU J 272 " --> pdb=" O SER J 268 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N GLU J 273 " --> pdb=" O LYS J 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL J 274 " --> pdb=" O LYS J 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA J 281 " --> pdb=" O GLN J 277 " (cutoff:3.500A) Processing helix chain 'J' and resid 295 through 310 removed outlier: 3.566A pdb=" N ALA J 299 " --> pdb=" O ASP J 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA J 303 " --> pdb=" O ALA J 299 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU J 307 " --> pdb=" O ALA J 303 " (cutoff:3.500A) Processing helix chain 'J' and resid 332 through 351 removed outlier: 3.589A pdb=" N ILE J 336 " --> pdb=" O ASP J 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA J 339 " --> pdb=" O GLU J 335 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG J 348 " --> pdb=" O ASP J 344 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N THR J 349 " --> pdb=" O SER J 345 " (cutoff:3.500A) Processing helix chain 'K' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU K 177 " --> pdb=" O LEU K 173 " (cutoff:3.500A) Processing helix chain 'K' and resid 200 through 214 removed outlier: 3.557A pdb=" N THR K 204 " --> pdb=" O ASN K 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU K 205 " --> pdb=" O GLU K 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN K 209 " --> pdb=" O LEU K 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL K 210 " --> pdb=" O TRP K 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY K 214 " --> pdb=" O VAL K 210 " (cutoff:3.500A) Processing helix chain 'K' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE K 232 " --> pdb=" O GLU K 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE K 234 " --> pdb=" O LYS K 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR K 238 " --> pdb=" O ILE K 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR K 240 " --> pdb=" O LEU K 236 " (cutoff:3.500A) Processing helix chain 'K' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU K 272 " --> pdb=" O SER K 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU K 273 " --> pdb=" O LYS K 269 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N VAL K 274 " --> pdb=" O LYS K 270 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA K 281 " --> pdb=" O GLN K 277 " (cutoff:3.500A) Processing helix chain 'K' and resid 295 through 310 removed outlier: 3.566A pdb=" N ALA K 299 " --> pdb=" O ASP K 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA K 303 " --> pdb=" O ALA K 299 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU K 307 " --> pdb=" O ALA K 303 " (cutoff:3.500A) Processing helix chain 'K' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE K 336 " --> pdb=" O ASP K 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA K 339 " --> pdb=" O GLU K 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG K 348 " --> pdb=" O ASP K 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR K 349 " --> pdb=" O SER K 345 " (cutoff:3.500A) Processing helix chain 'L' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU L 177 " --> pdb=" O LEU L 173 " (cutoff:3.500A) Processing helix chain 'L' and resid 200 through 214 removed outlier: 3.557A pdb=" N THR L 204 " --> pdb=" O ASN L 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU L 205 " --> pdb=" O GLU L 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN L 209 " --> pdb=" O LEU L 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL L 210 " --> pdb=" O TRP L 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY L 214 " --> pdb=" O VAL L 210 " (cutoff:3.500A) Processing helix chain 'L' and resid 228 through 240 removed outlier: 3.572A pdb=" N ILE L 232 " --> pdb=" O GLU L 228 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE L 234 " --> pdb=" O LYS L 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR L 238 " --> pdb=" O ILE L 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR L 240 " --> pdb=" O LEU L 236 " (cutoff:3.500A) Processing helix chain 'L' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU L 272 " --> pdb=" O SER L 268 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU L 273 " --> pdb=" O LYS L 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL L 274 " --> pdb=" O LYS L 270 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA L 281 " --> pdb=" O GLN L 277 " (cutoff:3.500A) Processing helix chain 'L' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA L 299 " --> pdb=" O ASP L 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA L 303 " --> pdb=" O ALA L 299 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU L 307 " --> pdb=" O ALA L 303 " (cutoff:3.500A) Processing helix chain 'L' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE L 336 " --> pdb=" O ASP L 332 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA L 339 " --> pdb=" O GLU L 335 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG L 348 " --> pdb=" O ASP L 344 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N THR L 349 " --> pdb=" O SER L 345 " (cutoff:3.500A) Processing helix chain 'M' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU M 177 " --> pdb=" O LEU M 173 " (cutoff:3.500A) Processing helix chain 'M' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR M 204 " --> pdb=" O ASN M 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU M 205 " --> pdb=" O GLU M 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN M 209 " --> pdb=" O LEU M 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL M 210 " --> pdb=" O TRP M 206 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY M 214 " --> pdb=" O VAL M 210 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE M 232 " --> pdb=" O GLU M 228 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE M 234 " --> pdb=" O LYS M 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR M 238 " --> pdb=" O ILE M 234 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYR M 240 " --> pdb=" O LEU M 236 " (cutoff:3.500A) Processing helix chain 'M' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU M 272 " --> pdb=" O SER M 268 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU M 273 " --> pdb=" O LYS M 269 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N VAL M 274 " --> pdb=" O LYS M 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA M 281 " --> pdb=" O GLN M 277 " (cutoff:3.500A) Processing helix chain 'M' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA M 299 " --> pdb=" O ASP M 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA M 303 " --> pdb=" O ALA M 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU M 307 " --> pdb=" O ALA M 303 " (cutoff:3.500A) Processing helix chain 'M' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE M 336 " --> pdb=" O ASP M 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA M 339 " --> pdb=" O GLU M 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG M 348 " --> pdb=" O ASP M 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR M 349 " --> pdb=" O SER M 345 " (cutoff:3.500A) Processing helix chain 'N' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU N 177 " --> pdb=" O LEU N 173 " (cutoff:3.500A) Processing helix chain 'N' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR N 204 " --> pdb=" O ASN N 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU N 205 " --> pdb=" O GLU N 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN N 209 " --> pdb=" O LEU N 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL N 210 " --> pdb=" O TRP N 206 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY N 214 " --> pdb=" O VAL N 210 " (cutoff:3.500A) Processing helix chain 'N' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE N 232 " --> pdb=" O GLU N 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE N 234 " --> pdb=" O LYS N 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR N 238 " --> pdb=" O ILE N 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR N 240 " --> pdb=" O LEU N 236 " (cutoff:3.500A) Processing helix chain 'N' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU N 272 " --> pdb=" O SER N 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU N 273 " --> pdb=" O LYS N 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL N 274 " --> pdb=" O LYS N 270 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA N 281 " --> pdb=" O GLN N 277 " (cutoff:3.500A) Processing helix chain 'N' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA N 299 " --> pdb=" O ASP N 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA N 303 " --> pdb=" O ALA N 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU N 307 " --> pdb=" O ALA N 303 " (cutoff:3.500A) Processing helix chain 'N' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE N 336 " --> pdb=" O ASP N 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA N 339 " --> pdb=" O GLU N 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG N 348 " --> pdb=" O ASP N 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR N 349 " --> pdb=" O SER N 345 " (cutoff:3.500A) Processing helix chain 'O' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU O 177 " --> pdb=" O LEU O 173 " (cutoff:3.500A) Processing helix chain 'O' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR O 204 " --> pdb=" O ASN O 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU O 205 " --> pdb=" O GLU O 201 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN O 209 " --> pdb=" O LEU O 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL O 210 " --> pdb=" O TRP O 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY O 214 " --> pdb=" O VAL O 210 " (cutoff:3.500A) Processing helix chain 'O' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE O 232 " --> pdb=" O GLU O 228 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE O 234 " --> pdb=" O LYS O 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR O 238 " --> pdb=" O ILE O 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR O 240 " --> pdb=" O LEU O 236 " (cutoff:3.500A) Processing helix chain 'O' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU O 272 " --> pdb=" O SER O 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU O 273 " --> pdb=" O LYS O 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL O 274 " --> pdb=" O LYS O 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA O 281 " --> pdb=" O GLN O 277 " (cutoff:3.500A) Processing helix chain 'O' and resid 295 through 310 removed outlier: 3.564A pdb=" N ALA O 299 " --> pdb=" O ASP O 295 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA O 303 " --> pdb=" O ALA O 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU O 307 " --> pdb=" O ALA O 303 " (cutoff:3.500A) Processing helix chain 'O' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE O 336 " --> pdb=" O ASP O 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA O 339 " --> pdb=" O GLU O 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG O 348 " --> pdb=" O ASP O 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR O 349 " --> pdb=" O SER O 345 " (cutoff:3.500A) Processing helix chain 'P' and resid 172 through 177 removed outlier: 3.586A pdb=" N LEU P 177 " --> pdb=" O LEU P 173 " (cutoff:3.500A) Processing helix chain 'P' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR P 204 " --> pdb=" O ASN P 200 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU P 205 " --> pdb=" O GLU P 201 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN P 209 " --> pdb=" O LEU P 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL P 210 " --> pdb=" O TRP P 206 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY P 214 " --> pdb=" O VAL P 210 " (cutoff:3.500A) Processing helix chain 'P' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE P 232 " --> pdb=" O GLU P 228 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE P 234 " --> pdb=" O LYS P 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR P 238 " --> pdb=" O ILE P 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR P 240 " --> pdb=" O LEU P 236 " (cutoff:3.500A) Processing helix chain 'P' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU P 272 " --> pdb=" O SER P 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU P 273 " --> pdb=" O LYS P 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL P 274 " --> pdb=" O LYS P 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA P 281 " --> pdb=" O GLN P 277 " (cutoff:3.500A) Processing helix chain 'P' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA P 299 " --> pdb=" O ASP P 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA P 303 " --> pdb=" O ALA P 299 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU P 307 " --> pdb=" O ALA P 303 " (cutoff:3.500A) Processing helix chain 'P' and resid 332 through 351 removed outlier: 3.589A pdb=" N ILE P 336 " --> pdb=" O ASP P 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA P 339 " --> pdb=" O GLU P 335 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG P 348 " --> pdb=" O ASP P 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR P 349 " --> pdb=" O SER P 345 " (cutoff:3.500A) Processing helix chain 'Q' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU Q 177 " --> pdb=" O LEU Q 173 " (cutoff:3.500A) Processing helix chain 'Q' and resid 200 through 214 removed outlier: 3.557A pdb=" N THR Q 204 " --> pdb=" O ASN Q 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU Q 205 " --> pdb=" O GLU Q 201 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN Q 209 " --> pdb=" O LEU Q 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL Q 210 " --> pdb=" O TRP Q 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY Q 214 " --> pdb=" O VAL Q 210 " (cutoff:3.500A) Processing helix chain 'Q' and resid 228 through 240 removed outlier: 3.574A pdb=" N ILE Q 232 " --> pdb=" O GLU Q 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE Q 234 " --> pdb=" O LYS Q 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR Q 238 " --> pdb=" O ILE Q 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR Q 240 " --> pdb=" O LEU Q 236 " (cutoff:3.500A) Processing helix chain 'Q' and resid 268 through 283 removed outlier: 3.597A pdb=" N LEU Q 272 " --> pdb=" O SER Q 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU Q 273 " --> pdb=" O LYS Q 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL Q 274 " --> pdb=" O LYS Q 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA Q 281 " --> pdb=" O GLN Q 277 " (cutoff:3.500A) Processing helix chain 'Q' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA Q 299 " --> pdb=" O ASP Q 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA Q 303 " --> pdb=" O ALA Q 299 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU Q 307 " --> pdb=" O ALA Q 303 " (cutoff:3.500A) Processing helix chain 'Q' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE Q 336 " --> pdb=" O ASP Q 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA Q 339 " --> pdb=" O GLU Q 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG Q 348 " --> pdb=" O ASP Q 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR Q 349 " --> pdb=" O SER Q 345 " (cutoff:3.500A) Processing helix chain 'R' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU R 177 " --> pdb=" O LEU R 173 " (cutoff:3.500A) Processing helix chain 'R' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR R 204 " --> pdb=" O ASN R 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU R 205 " --> pdb=" O GLU R 201 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN R 209 " --> pdb=" O LEU R 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL R 210 " --> pdb=" O TRP R 206 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY R 214 " --> pdb=" O VAL R 210 " (cutoff:3.500A) Processing helix chain 'R' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE R 232 " --> pdb=" O GLU R 228 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE R 234 " --> pdb=" O LYS R 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR R 238 " --> pdb=" O ILE R 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR R 240 " --> pdb=" O LEU R 236 " (cutoff:3.500A) Processing helix chain 'R' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU R 272 " --> pdb=" O SER R 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU R 273 " --> pdb=" O LYS R 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL R 274 " --> pdb=" O LYS R 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA R 281 " --> pdb=" O GLN R 277 " (cutoff:3.500A) Processing helix chain 'R' and resid 295 through 310 removed outlier: 3.566A pdb=" N ALA R 299 " --> pdb=" O ASP R 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA R 303 " --> pdb=" O ALA R 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU R 307 " --> pdb=" O ALA R 303 " (cutoff:3.500A) Processing helix chain 'R' and resid 332 through 351 removed outlier: 3.589A pdb=" N ILE R 336 " --> pdb=" O ASP R 332 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA R 339 " --> pdb=" O GLU R 335 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG R 348 " --> pdb=" O ASP R 344 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N THR R 349 " --> pdb=" O SER R 345 " (cutoff:3.500A) Processing helix chain 'S' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU S 177 " --> pdb=" O LEU S 173 " (cutoff:3.500A) Processing helix chain 'S' and resid 200 through 214 removed outlier: 3.558A pdb=" N THR S 204 " --> pdb=" O ASN S 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU S 205 " --> pdb=" O GLU S 201 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN S 209 " --> pdb=" O LEU S 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL S 210 " --> pdb=" O TRP S 206 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY S 214 " --> pdb=" O VAL S 210 " (cutoff:3.500A) Processing helix chain 'S' and resid 228 through 240 removed outlier: 3.574A pdb=" N ILE S 232 " --> pdb=" O GLU S 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE S 234 " --> pdb=" O LYS S 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR S 238 " --> pdb=" O ILE S 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR S 240 " --> pdb=" O LEU S 236 " (cutoff:3.500A) Processing helix chain 'S' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU S 272 " --> pdb=" O SER S 268 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU S 273 " --> pdb=" O LYS S 269 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N VAL S 274 " --> pdb=" O LYS S 270 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA S 281 " --> pdb=" O GLN S 277 " (cutoff:3.500A) Processing helix chain 'S' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA S 299 " --> pdb=" O ASP S 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA S 303 " --> pdb=" O ALA S 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU S 307 " --> pdb=" O ALA S 303 " (cutoff:3.500A) Processing helix chain 'S' and resid 332 through 351 removed outlier: 3.591A pdb=" N ILE S 336 " --> pdb=" O ASP S 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA S 339 " --> pdb=" O GLU S 335 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG S 348 " --> pdb=" O ASP S 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR S 349 " --> pdb=" O SER S 345 " (cutoff:3.500A) Processing helix chain 'T' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU T 177 " --> pdb=" O LEU T 173 " (cutoff:3.500A) Processing helix chain 'T' and resid 200 through 214 removed outlier: 3.557A pdb=" N THR T 204 " --> pdb=" O ASN T 200 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU T 205 " --> pdb=" O GLU T 201 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN T 209 " --> pdb=" O LEU T 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL T 210 " --> pdb=" O TRP T 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY T 214 " --> pdb=" O VAL T 210 " (cutoff:3.500A) Processing helix chain 'T' and resid 228 through 240 removed outlier: 3.574A pdb=" N ILE T 232 " --> pdb=" O GLU T 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE T 234 " --> pdb=" O LYS T 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR T 238 " --> pdb=" O ILE T 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR T 240 " --> pdb=" O LEU T 236 " (cutoff:3.500A) Processing helix chain 'T' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU T 272 " --> pdb=" O SER T 268 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU T 273 " --> pdb=" O LYS T 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL T 274 " --> pdb=" O LYS T 270 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ALA T 281 " --> pdb=" O GLN T 277 " (cutoff:3.500A) Processing helix chain 'T' and resid 295 through 310 removed outlier: 3.566A pdb=" N ALA T 299 " --> pdb=" O ASP T 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA T 303 " --> pdb=" O ALA T 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU T 307 " --> pdb=" O ALA T 303 " (cutoff:3.500A) Processing helix chain 'T' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE T 336 " --> pdb=" O ASP T 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA T 339 " --> pdb=" O GLU T 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG T 348 " --> pdb=" O ASP T 344 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N THR T 349 " --> pdb=" O SER T 345 " (cutoff:3.500A) Processing helix chain 'U' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU U 177 " --> pdb=" O LEU U 173 " (cutoff:3.500A) Processing helix chain 'U' and resid 200 through 214 removed outlier: 3.557A pdb=" N THR U 204 " --> pdb=" O ASN U 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU U 205 " --> pdb=" O GLU U 201 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN U 209 " --> pdb=" O LEU U 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL U 210 " --> pdb=" O TRP U 206 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY U 214 " --> pdb=" O VAL U 210 " (cutoff:3.500A) Processing helix chain 'U' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE U 232 " --> pdb=" O GLU U 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE U 234 " --> pdb=" O LYS U 230 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N THR U 238 " --> pdb=" O ILE U 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR U 240 " --> pdb=" O LEU U 236 " (cutoff:3.500A) Processing helix chain 'U' and resid 268 through 283 removed outlier: 3.597A pdb=" N LEU U 272 " --> pdb=" O SER U 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU U 273 " --> pdb=" O LYS U 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL U 274 " --> pdb=" O LYS U 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA U 281 " --> pdb=" O GLN U 277 " (cutoff:3.500A) Processing helix chain 'U' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA U 299 " --> pdb=" O ASP U 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA U 303 " --> pdb=" O ALA U 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU U 307 " --> pdb=" O ALA U 303 " (cutoff:3.500A) Processing helix chain 'U' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE U 336 " --> pdb=" O ASP U 332 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA U 339 " --> pdb=" O GLU U 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG U 348 " --> pdb=" O ASP U 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR U 349 " --> pdb=" O SER U 345 " (cutoff:3.500A) Processing helix chain 'V' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU V 177 " --> pdb=" O LEU V 173 " (cutoff:3.500A) Processing helix chain 'V' and resid 200 through 214 removed outlier: 3.557A pdb=" N THR V 204 " --> pdb=" O ASN V 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU V 205 " --> pdb=" O GLU V 201 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN V 209 " --> pdb=" O LEU V 205 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL V 210 " --> pdb=" O TRP V 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY V 214 " --> pdb=" O VAL V 210 " (cutoff:3.500A) Processing helix chain 'V' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE V 232 " --> pdb=" O GLU V 228 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE V 234 " --> pdb=" O LYS V 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR V 238 " --> pdb=" O ILE V 234 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N TYR V 240 " --> pdb=" O LEU V 236 " (cutoff:3.500A) Processing helix chain 'V' and resid 268 through 283 removed outlier: 3.597A pdb=" N LEU V 272 " --> pdb=" O SER V 268 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU V 273 " --> pdb=" O LYS V 269 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N VAL V 274 " --> pdb=" O LYS V 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA V 281 " --> pdb=" O GLN V 277 " (cutoff:3.500A) Processing helix chain 'V' and resid 295 through 310 removed outlier: 3.566A pdb=" N ALA V 299 " --> pdb=" O ASP V 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA V 303 " --> pdb=" O ALA V 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU V 307 " --> pdb=" O ALA V 303 " (cutoff:3.500A) Processing helix chain 'V' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE V 336 " --> pdb=" O ASP V 332 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA V 339 " --> pdb=" O GLU V 335 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG V 348 " --> pdb=" O ASP V 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR V 349 " --> pdb=" O SER V 345 " (cutoff:3.500A) Processing helix chain 'W' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU W 177 " --> pdb=" O LEU W 173 " (cutoff:3.500A) Processing helix chain 'W' and resid 200 through 214 removed outlier: 3.557A pdb=" N THR W 204 " --> pdb=" O ASN W 200 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU W 205 " --> pdb=" O GLU W 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN W 209 " --> pdb=" O LEU W 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL W 210 " --> pdb=" O TRP W 206 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY W 214 " --> pdb=" O VAL W 210 " (cutoff:3.500A) Processing helix chain 'W' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE W 232 " --> pdb=" O GLU W 228 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE W 234 " --> pdb=" O LYS W 230 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR W 238 " --> pdb=" O ILE W 234 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR W 240 " --> pdb=" O LEU W 236 " (cutoff:3.500A) Processing helix chain 'W' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU W 272 " --> pdb=" O SER W 268 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLU W 273 " --> pdb=" O LYS W 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL W 274 " --> pdb=" O LYS W 270 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA W 281 " --> pdb=" O GLN W 277 " (cutoff:3.500A) Processing helix chain 'W' and resid 295 through 310 removed outlier: 3.565A pdb=" N ALA W 299 " --> pdb=" O ASP W 295 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA W 303 " --> pdb=" O ALA W 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU W 307 " --> pdb=" O ALA W 303 " (cutoff:3.500A) Processing helix chain 'W' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE W 336 " --> pdb=" O ASP W 332 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA W 339 " --> pdb=" O GLU W 335 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG W 348 " --> pdb=" O ASP W 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR W 349 " --> pdb=" O SER W 345 " (cutoff:3.500A) Processing helix chain 'X' and resid 172 through 177 removed outlier: 3.585A pdb=" N LEU X 177 " --> pdb=" O LEU X 173 " (cutoff:3.500A) Processing helix chain 'X' and resid 200 through 214 removed outlier: 3.557A pdb=" N THR X 204 " --> pdb=" O ASN X 200 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU X 205 " --> pdb=" O GLU X 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN X 209 " --> pdb=" O LEU X 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL X 210 " --> pdb=" O TRP X 206 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY X 214 " --> pdb=" O VAL X 210 " (cutoff:3.500A) Processing helix chain 'X' and resid 228 through 240 removed outlier: 3.573A pdb=" N ILE X 232 " --> pdb=" O GLU X 228 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE X 234 " --> pdb=" O LYS X 230 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N THR X 238 " --> pdb=" O ILE X 234 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYR X 240 " --> pdb=" O LEU X 236 " (cutoff:3.500A) Processing helix chain 'X' and resid 268 through 283 removed outlier: 3.598A pdb=" N LEU X 272 " --> pdb=" O SER X 268 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU X 273 " --> pdb=" O LYS X 269 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL X 274 " --> pdb=" O LYS X 270 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA X 281 " --> pdb=" O GLN X 277 " (cutoff:3.500A) Processing helix chain 'X' and resid 295 through 310 removed outlier: 3.564A pdb=" N ALA X 299 " --> pdb=" O ASP X 295 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA X 303 " --> pdb=" O ALA X 299 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU X 307 " --> pdb=" O ALA X 303 " (cutoff:3.500A) Processing helix chain 'X' and resid 332 through 351 removed outlier: 3.590A pdb=" N ILE X 336 " --> pdb=" O ASP X 332 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA X 339 " --> pdb=" O GLU X 335 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG X 348 " --> pdb=" O ASP X 344 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR X 349 " --> pdb=" O SER X 345 " (cutoff:3.500A) Processing helix chain 'Y' and resid 28 through 40 removed outlier: 3.727A pdb=" N ASN Y 33 " --> pdb=" O GLN Y 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU Y 34 " --> pdb=" O GLU Y 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'Y' and resid 52 through 54' Processing helix chain 'Y' and resid 64 through 75 Processing helix chain 'Y' and resid 84 through 88 Processing helix chain 'Y' and resid 97 through 118 removed outlier: 3.833A pdb=" N ARG Y 104 " --> pdb=" O ALA Y 100 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN Y 118 " --> pdb=" O GLU Y 114 " (cutoff:3.500A) Processing helix chain 'Y' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS Y 168 " --> pdb=" O ILE Y 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN Y 173 " --> pdb=" O ARG Y 169 " (cutoff:3.500A) Processing helix chain 'Z' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN Z 33 " --> pdb=" O GLN Z 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU Z 34 " --> pdb=" O GLU Z 30 " (cutoff:3.500A) removed outlier: 3.526A 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 52 through 54 No H-bonds generated for 'chain 'Z' and resid 52 through 54' Processing helix chain 'Z' and resid 64 through 75 Processing helix chain 'Z' and resid 84 through 88 Processing helix chain 'Z' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG Z 104 " --> pdb=" O ALA Z 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN Z 118 " --> pdb=" O GLU Z 114 " (cutoff:3.500A) Processing helix chain 'Z' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS Z 168 " --> pdb=" O ILE Z 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN Z 173 " --> pdb=" O ARG Z 169 " (cutoff:3.500A) Processing helix chain 'a' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN a 33 " --> pdb=" O GLN a 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU a 34 " --> pdb=" O GLU a 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'a' and resid 52 through 54' Processing helix chain 'a' and resid 64 through 75 Processing helix chain 'a' and resid 84 through 88 Processing helix chain 'a' and resid 97 through 118 removed outlier: 3.833A pdb=" N ARG a 104 " --> pdb=" O ALA a 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN a 118 " --> pdb=" O GLU a 114 " (cutoff:3.500A) Processing helix chain 'a' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS a 168 " --> pdb=" O ILE a 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN a 173 " --> pdb=" O ARG a 169 " (cutoff:3.500A) Processing helix chain 'b' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN b 33 " --> pdb=" O GLN b 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU b 34 " --> pdb=" O GLU b 30 " (cutoff:3.500A) removed outlier: 3.524A 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 52 through 54 No H-bonds generated for 'chain 'b' and resid 52 through 54' Processing helix chain 'b' and resid 64 through 75 Processing helix chain 'b' and resid 84 through 88 Processing helix chain 'b' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG b 104 " --> pdb=" O ALA b 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN b 118 " --> pdb=" O GLU b 114 " (cutoff:3.500A) Processing helix chain 'b' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS b 168 " --> pdb=" O ILE b 164 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASN b 173 " --> pdb=" O ARG b 169 " (cutoff:3.500A) Processing helix chain 'c' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN c 33 " --> pdb=" O GLN c 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU c 34 " --> pdb=" O GLU c 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'c' and resid 52 through 54' Processing helix chain 'c' and resid 64 through 75 Processing helix chain 'c' and resid 84 through 88 Processing helix chain 'c' and resid 97 through 118 removed outlier: 3.833A pdb=" N ARG c 104 " --> pdb=" O ALA c 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN c 118 " --> pdb=" O GLU c 114 " (cutoff:3.500A) Processing helix chain 'c' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS c 168 " --> pdb=" O ILE c 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN c 173 " --> pdb=" O ARG c 169 " (cutoff:3.500A) Processing helix chain 'd' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN d 33 " --> pdb=" O GLN d 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU d 34 " --> pdb=" O GLU d 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'd' and resid 52 through 54' Processing helix chain 'd' and resid 64 through 75 Processing helix chain 'd' and resid 84 through 88 Processing helix chain 'd' and resid 97 through 118 removed outlier: 3.833A pdb=" N ARG d 104 " --> pdb=" O ALA d 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN d 118 " --> pdb=" O GLU d 114 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS d 168 " --> pdb=" O ILE d 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN d 173 " --> pdb=" O ARG d 169 " (cutoff:3.500A) Processing helix chain 'e' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN e 33 " --> pdb=" O GLN e 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU e 34 " --> pdb=" O GLU e 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'e' and resid 52 through 54' Processing helix chain 'e' and resid 64 through 75 Processing helix chain 'e' and resid 84 through 88 Processing helix chain 'e' and resid 97 through 118 removed outlier: 3.833A pdb=" N ARG e 104 " --> pdb=" O ALA e 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN e 118 " --> pdb=" O GLU e 114 " (cutoff:3.500A) Processing helix chain 'e' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS e 168 " --> pdb=" O ILE e 164 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASN e 173 " --> pdb=" O ARG e 169 " (cutoff:3.500A) Processing helix chain 'f' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN f 33 " --> pdb=" O GLN f 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU f 34 " --> pdb=" O GLU f 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'f' and resid 52 through 54' Processing helix chain 'f' and resid 64 through 75 Processing helix chain 'f' and resid 84 through 88 Processing helix chain 'f' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG f 104 " --> pdb=" O ALA f 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN f 118 " --> pdb=" O GLU f 114 " (cutoff:3.500A) Processing helix chain 'f' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS f 168 " --> pdb=" O ILE f 164 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASN f 173 " --> pdb=" O ARG f 169 " (cutoff:3.500A) Processing helix chain 'g' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN g 33 " --> pdb=" O GLN g 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU g 34 " --> pdb=" O GLU g 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'g' and resid 52 through 54' Processing helix chain 'g' and resid 64 through 75 Processing helix chain 'g' and resid 84 through 88 Processing helix chain 'g' and resid 97 through 118 removed outlier: 3.833A pdb=" N ARG g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN g 118 " --> pdb=" O GLU g 114 " (cutoff:3.500A) Processing helix chain 'g' and resid 163 through 173 removed outlier: 3.582A pdb=" N LYS g 168 " --> pdb=" O ILE g 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN g 173 " --> pdb=" O ARG g 169 " (cutoff:3.500A) Processing helix chain 'h' and resid 28 through 40 removed outlier: 3.727A pdb=" N ASN h 33 " --> pdb=" O GLN h 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU h 34 " --> pdb=" O GLU h 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'h' and resid 52 through 54' Processing helix chain 'h' and resid 64 through 75 Processing helix chain 'h' and resid 84 through 88 Processing helix chain 'h' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN h 118 " --> pdb=" O GLU h 114 " (cutoff:3.500A) Processing helix chain 'h' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS h 168 " --> pdb=" O ILE h 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN h 173 " --> pdb=" O ARG h 169 " (cutoff:3.500A) Processing helix chain 'i' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN i 33 " --> pdb=" O GLN i 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU i 34 " --> pdb=" O GLU i 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'i' and resid 52 through 54' Processing helix chain 'i' and resid 64 through 75 Processing helix chain 'i' and resid 84 through 88 Processing helix chain 'i' and resid 97 through 118 removed outlier: 3.835A pdb=" N ARG i 104 " --> pdb=" O ALA i 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN i 118 " --> pdb=" O GLU i 114 " (cutoff:3.500A) Processing helix chain 'i' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS i 168 " --> pdb=" O ILE i 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN i 173 " --> pdb=" O ARG i 169 " (cutoff:3.500A) Processing helix chain 'j' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN j 33 " --> pdb=" O GLN j 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU j 34 " --> pdb=" O GLU j 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'j' and resid 52 through 54' Processing helix chain 'j' and resid 64 through 75 Processing helix chain 'j' and resid 84 through 88 Processing helix chain 'j' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG j 104 " --> pdb=" O ALA j 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN j 118 " --> pdb=" O GLU j 114 " (cutoff:3.500A) Processing helix chain 'j' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS j 168 " --> pdb=" O ILE j 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN j 173 " --> pdb=" O ARG j 169 " (cutoff:3.500A) Processing helix chain 'k' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN k 33 " --> pdb=" O GLN k 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU k 34 " --> pdb=" O GLU k 30 " (cutoff:3.500A) removed outlier: 3.526A 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 52 through 54 No H-bonds generated for 'chain 'k' and resid 52 through 54' Processing helix chain 'k' and resid 64 through 75 Processing helix chain 'k' and resid 84 through 88 Processing helix chain 'k' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG k 104 " --> pdb=" O ALA k 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN k 118 " --> pdb=" O GLU k 114 " (cutoff:3.500A) Processing helix chain 'k' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS k 168 " --> pdb=" O ILE k 164 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASN k 173 " --> pdb=" O ARG k 169 " (cutoff:3.500A) Processing helix chain 'l' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN l 33 " --> pdb=" O GLN l 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU l 34 " --> pdb=" O GLU l 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'l' and resid 52 through 54' Processing helix chain 'l' and resid 64 through 75 Processing helix chain 'l' and resid 84 through 88 Processing helix chain 'l' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG l 104 " --> pdb=" O ALA l 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN l 118 " --> pdb=" O GLU l 114 " (cutoff:3.500A) Processing helix chain 'l' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS l 168 " --> pdb=" O ILE l 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN l 173 " --> pdb=" O ARG l 169 " (cutoff:3.500A) Processing helix chain 'm' and resid 28 through 40 removed outlier: 3.727A pdb=" N ASN m 33 " --> pdb=" O GLN m 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU m 34 " --> pdb=" O GLU m 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'm' and resid 52 through 54' Processing helix chain 'm' and resid 64 through 75 Processing helix chain 'm' and resid 84 through 88 Processing helix chain 'm' and resid 97 through 118 removed outlier: 3.833A pdb=" N ARG m 104 " --> pdb=" O ALA m 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN m 118 " --> pdb=" O GLU m 114 " (cutoff:3.500A) Processing helix chain 'm' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS m 168 " --> pdb=" O ILE m 164 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASN m 173 " --> pdb=" O ARG m 169 " (cutoff:3.500A) Processing helix chain 'n' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN n 33 " --> pdb=" O GLN n 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU n 34 " --> pdb=" O GLU n 30 " (cutoff:3.500A) removed outlier: 3.524A 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 52 through 54 No H-bonds generated for 'chain 'n' and resid 52 through 54' Processing helix chain 'n' and resid 64 through 75 Processing helix chain 'n' and resid 84 through 88 Processing helix chain 'n' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG n 104 " --> pdb=" O ALA n 100 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN n 118 " --> pdb=" O GLU n 114 " (cutoff:3.500A) Processing helix chain 'n' and resid 163 through 173 removed outlier: 3.582A pdb=" N LYS n 168 " --> pdb=" O ILE n 164 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASN n 173 " --> pdb=" O ARG n 169 " (cutoff:3.500A) Processing helix chain 'o' and resid 28 through 40 removed outlier: 3.727A pdb=" N ASN o 33 " --> pdb=" O GLN o 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU o 34 " --> pdb=" O GLU o 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'o' and resid 52 through 54' Processing helix chain 'o' and resid 64 through 75 Processing helix chain 'o' and resid 84 through 88 Processing helix chain 'o' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG o 104 " --> pdb=" O ALA o 100 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN o 118 " --> pdb=" O GLU o 114 " (cutoff:3.500A) Processing helix chain 'o' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS o 168 " --> pdb=" O ILE o 164 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASN o 173 " --> pdb=" O ARG o 169 " (cutoff:3.500A) Processing helix chain 'p' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN p 33 " --> pdb=" O GLN p 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU p 34 " --> pdb=" O GLU p 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'p' and resid 52 through 54' Processing helix chain 'p' and resid 64 through 75 Processing helix chain 'p' and resid 84 through 88 Processing helix chain 'p' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG p 104 " --> pdb=" O ALA p 100 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN p 118 " --> pdb=" O GLU p 114 " (cutoff:3.500A) Processing helix chain 'p' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS p 168 " --> pdb=" O ILE p 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN p 173 " --> pdb=" O ARG p 169 " (cutoff:3.500A) Processing helix chain 'q' and resid 28 through 40 removed outlier: 3.727A pdb=" N ASN q 33 " --> pdb=" O GLN q 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU q 34 " --> pdb=" O GLU q 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'q' and resid 52 through 54' Processing helix chain 'q' and resid 64 through 75 Processing helix chain 'q' and resid 84 through 88 Processing helix chain 'q' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG q 104 " --> pdb=" O ALA q 100 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN q 118 " --> pdb=" O GLU q 114 " (cutoff:3.500A) Processing helix chain 'q' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS q 168 " --> pdb=" O ILE q 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN q 173 " --> pdb=" O ARG q 169 " (cutoff:3.500A) Processing helix chain 'r' and resid 28 through 40 removed outlier: 3.725A pdb=" N ASN r 33 " --> pdb=" O GLN r 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU r 34 " --> pdb=" O GLU r 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'r' and resid 52 through 54' Processing helix chain 'r' and resid 64 through 75 Processing helix chain 'r' and resid 84 through 88 Processing helix chain 'r' and resid 97 through 118 removed outlier: 3.833A pdb=" N ARG r 104 " --> pdb=" O ALA r 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN r 118 " --> pdb=" O GLU r 114 " (cutoff:3.500A) Processing helix chain 'r' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS r 168 " --> pdb=" O ILE r 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN r 173 " --> pdb=" O ARG r 169 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN s 33 " --> pdb=" O GLN s 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU s 34 " --> pdb=" O GLU s 30 " (cutoff:3.500A) removed outlier: 3.526A 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 52 through 54 No H-bonds generated for 'chain 's' and resid 52 through 54' Processing helix chain 's' and resid 64 through 75 Processing helix chain 's' and resid 84 through 88 Processing helix chain 's' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG s 104 " --> pdb=" O ALA s 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN s 118 " --> pdb=" O GLU s 114 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS s 168 " --> pdb=" O ILE s 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN s 173 " --> pdb=" O ARG s 169 " (cutoff:3.500A) Processing helix chain 't' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN t 33 " --> pdb=" O GLN t 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU t 34 " --> pdb=" O GLU t 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 't' and resid 52 through 54' Processing helix chain 't' and resid 64 through 75 Processing helix chain 't' and resid 84 through 88 Processing helix chain 't' and resid 97 through 118 removed outlier: 3.833A pdb=" N ARG t 104 " --> pdb=" O ALA t 100 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN t 118 " --> pdb=" O GLU t 114 " (cutoff:3.500A) Processing helix chain 't' and resid 163 through 173 removed outlier: 3.582A pdb=" N LYS t 168 " --> pdb=" O ILE t 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN t 173 " --> pdb=" O ARG t 169 " (cutoff:3.500A) Processing helix chain 'u' and resid 28 through 40 removed outlier: 3.726A pdb=" N ASN u 33 " --> pdb=" O GLN u 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU u 34 " --> pdb=" O GLU u 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'u' and resid 52 through 54' Processing helix chain 'u' and resid 64 through 75 Processing helix chain 'u' and resid 84 through 88 Processing helix chain 'u' and resid 97 through 118 removed outlier: 3.835A pdb=" N ARG u 104 " --> pdb=" O ALA u 100 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN u 118 " --> pdb=" O GLU u 114 " (cutoff:3.500A) Processing helix chain 'u' and resid 163 through 173 removed outlier: 3.581A pdb=" N LYS u 168 " --> pdb=" O ILE u 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN u 173 " --> pdb=" O ARG u 169 " (cutoff:3.500A) Processing helix chain 'v' and resid 28 through 40 removed outlier: 3.725A pdb=" N ASN v 33 " --> pdb=" O GLN v 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU v 34 " --> pdb=" O GLU v 30 " (cutoff:3.500A) removed outlier: 3.525A 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 52 through 54 No H-bonds generated for 'chain 'v' and resid 52 through 54' Processing helix chain 'v' and resid 64 through 75 Processing helix chain 'v' and resid 84 through 88 Processing helix chain 'v' and resid 97 through 118 removed outlier: 3.834A pdb=" N ARG v 104 " --> pdb=" O ALA v 100 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN v 118 " --> pdb=" O GLU v 114 " (cutoff:3.500A) Processing helix chain 'v' and resid 163 through 173 removed outlier: 3.582A pdb=" N LYS v 168 " --> pdb=" O ILE v 164 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN v 173 " --> pdb=" O ARG v 169 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU A 194 " --> pdb=" O ARG A 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE A 223 " --> pdb=" O LEU A 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR A 245 " --> pdb=" O SER A 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER A 261 " --> pdb=" O TYR A 245 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG A 247 " --> pdb=" O TRP A 259 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 315 through 319 removed outlier: 3.979A pdb=" N GLY A 322 " --> pdb=" O HIS A 319 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU B 194 " --> pdb=" O ARG B 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE B 223 " --> pdb=" O LEU B 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR B 245 " --> pdb=" O SER B 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER B 261 " --> pdb=" O TYR B 245 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG B 247 " --> pdb=" O TRP B 259 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 315 through 319 removed outlier: 3.979A pdb=" N GLY B 322 " --> pdb=" O HIS B 319 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU C 194 " --> pdb=" O ARG C 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE C 223 " --> pdb=" O LEU C 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR C 245 " --> pdb=" O SER C 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER C 261 " --> pdb=" O TYR C 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG C 247 " --> pdb=" O TRP C 259 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY C 322 " --> pdb=" O HIS C 319 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU D 194 " --> pdb=" O ARG D 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE D 223 " --> pdb=" O LEU D 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR D 245 " --> pdb=" O SER D 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER D 261 " --> pdb=" O TYR D 245 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG D 247 " --> pdb=" O TRP D 259 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY D 322 " --> pdb=" O HIS D 319 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU E 194 " --> pdb=" O ARG E 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE E 223 " --> pdb=" O LEU E 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR E 245 " --> pdb=" O SER E 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER E 261 " --> pdb=" O TYR E 245 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG E 247 " --> pdb=" O TRP E 259 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY E 322 " --> pdb=" O HIS E 319 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'F' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU F 194 " --> pdb=" O ARG F 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE F 223 " --> pdb=" O LEU F 194 " (cutoff:3.500A) removed outlier: 5.875A 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: 6.309A pdb=" N TYR F 245 " --> pdb=" O SER F 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER F 261 " --> pdb=" O TYR F 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG F 247 " --> pdb=" O TRP F 259 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 315 through 319 removed outlier: 3.981A pdb=" N GLY F 322 " --> pdb=" O HIS F 319 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'G' and resid 185 through 188 removed outlier: 6.800A pdb=" N LEU G 194 " --> pdb=" O ARG G 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE G 223 " --> pdb=" O LEU G 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR G 245 " --> pdb=" O SER G 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER G 261 " --> pdb=" O TYR G 245 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG G 247 " --> pdb=" O TRP G 259 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY G 322 " --> pdb=" O HIS G 319 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU H 194 " --> pdb=" O ARG H 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE H 223 " --> pdb=" O LEU H 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR H 245 " --> pdb=" O SER H 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER H 261 " --> pdb=" O TYR H 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG H 247 " --> pdb=" O TRP H 259 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY H 322 " --> pdb=" O HIS H 319 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU I 194 " --> pdb=" O ARG I 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE I 223 " --> pdb=" O LEU I 194 " (cutoff:3.500A) removed outlier: 5.875A 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: 6.310A pdb=" N TYR I 245 " --> pdb=" O SER I 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER I 261 " --> pdb=" O TYR I 245 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG I 247 " --> pdb=" O TRP I 259 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY I 322 " --> pdb=" O HIS I 319 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'J' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU J 194 " --> pdb=" O ARG J 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE J 223 " --> pdb=" O LEU J 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR J 245 " --> pdb=" O SER J 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER J 261 " --> pdb=" O TYR J 245 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG J 247 " --> pdb=" O TRP J 259 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'J' and resid 315 through 319 removed outlier: 3.981A pdb=" N GLY J 322 " --> pdb=" O HIS J 319 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'K' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU K 194 " --> pdb=" O ARG K 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE K 223 " --> pdb=" O LEU K 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR K 245 " --> pdb=" O SER K 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER K 261 " --> pdb=" O TYR K 245 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG K 247 " --> pdb=" O TRP K 259 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'K' and resid 315 through 319 removed outlier: 3.979A pdb=" N GLY K 322 " --> pdb=" O HIS K 319 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'L' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU L 194 " --> pdb=" O ARG L 221 " (cutoff:3.500A) removed outlier: 7.451A pdb=" N ILE L 223 " --> pdb=" O LEU L 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR L 245 " --> pdb=" O SER L 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER L 261 " --> pdb=" O TYR L 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG L 247 " --> pdb=" O TRP L 259 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'L' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY L 322 " --> pdb=" O HIS L 319 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'M' and resid 185 through 188 removed outlier: 6.798A pdb=" N LEU M 194 " --> pdb=" O ARG M 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE M 223 " --> pdb=" O LEU M 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.309A pdb=" N TYR M 245 " --> pdb=" O SER M 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER M 261 " --> pdb=" O TYR M 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG M 247 " --> pdb=" O TRP M 259 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'M' and resid 315 through 319 removed outlier: 3.979A pdb=" N GLY M 322 " --> pdb=" O HIS M 319 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'N' and resid 185 through 188 removed outlier: 6.798A pdb=" N LEU N 194 " --> pdb=" O ARG N 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE N 223 " --> pdb=" O LEU N 194 " (cutoff:3.500A) removed outlier: 5.875A 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: 6.310A pdb=" N TYR N 245 " --> pdb=" O SER N 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER N 261 " --> pdb=" O TYR N 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG N 247 " --> pdb=" O TRP N 259 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'N' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY N 322 " --> pdb=" O HIS N 319 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'O' and resid 185 through 188 removed outlier: 6.798A pdb=" N LEU O 194 " --> pdb=" O ARG O 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE O 223 " --> pdb=" O LEU O 194 " (cutoff:3.500A) removed outlier: 5.875A 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: 6.310A pdb=" N TYR O 245 " --> pdb=" O SER O 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER O 261 " --> pdb=" O TYR O 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG O 247 " --> pdb=" O TRP O 259 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'O' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY O 322 " --> pdb=" O HIS O 319 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'P' and resid 185 through 188 removed outlier: 6.800A pdb=" N LEU P 194 " --> pdb=" O ARG P 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE P 223 " --> pdb=" O LEU P 194 " (cutoff:3.500A) removed outlier: 5.875A 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: 6.309A pdb=" N TYR P 245 " --> pdb=" O SER P 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER P 261 " --> pdb=" O TYR P 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG P 247 " --> pdb=" O TRP P 259 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'P' and resid 315 through 319 removed outlier: 3.979A pdb=" N GLY P 322 " --> pdb=" O HIS P 319 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'Q' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU Q 194 " --> pdb=" O ARG Q 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE Q 223 " --> pdb=" O LEU Q 194 " (cutoff:3.500A) removed outlier: 5.875A 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: 6.310A pdb=" N TYR Q 245 " --> pdb=" O SER Q 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER Q 261 " --> pdb=" O TYR Q 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG Q 247 " --> pdb=" O TRP Q 259 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'Q' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY Q 322 " --> pdb=" O HIS Q 319 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'R' and resid 185 through 188 removed outlier: 6.800A pdb=" N LEU R 194 " --> pdb=" O ARG R 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE R 223 " --> pdb=" O LEU R 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR R 245 " --> pdb=" O SER R 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER R 261 " --> pdb=" O TYR R 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG R 247 " --> pdb=" O TRP R 259 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'R' and resid 315 through 319 removed outlier: 3.981A pdb=" N GLY R 322 " --> pdb=" O HIS R 319 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'S' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU S 194 " --> pdb=" O ARG S 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE S 223 " --> pdb=" O LEU S 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.309A pdb=" N TYR S 245 " --> pdb=" O SER S 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER S 261 " --> pdb=" O TYR S 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG S 247 " --> pdb=" O TRP S 259 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'S' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY S 322 " --> pdb=" O HIS S 319 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'T' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU T 194 " --> pdb=" O ARG T 221 " (cutoff:3.500A) removed outlier: 7.451A pdb=" N ILE T 223 " --> pdb=" O LEU T 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR T 245 " --> pdb=" O SER T 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER T 261 " --> pdb=" O TYR T 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG T 247 " --> pdb=" O TRP T 259 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'T' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY T 322 " --> pdb=" O HIS T 319 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'U' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU U 194 " --> pdb=" O ARG U 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE U 223 " --> pdb=" O LEU U 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR U 245 " --> pdb=" O SER U 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER U 261 " --> pdb=" O TYR U 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG U 247 " --> pdb=" O TRP U 259 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'U' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY U 322 " --> pdb=" O HIS U 319 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'V' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU V 194 " --> pdb=" O ARG V 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE V 223 " --> pdb=" O LEU V 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR V 245 " --> pdb=" O SER V 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER V 261 " --> pdb=" O TYR V 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG V 247 " --> pdb=" O TRP V 259 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'V' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY V 322 " --> pdb=" O HIS V 319 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'W' and resid 185 through 188 removed outlier: 6.798A pdb=" N LEU W 194 " --> pdb=" O ARG W 221 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N ILE W 223 " --> pdb=" O LEU W 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.310A pdb=" N TYR W 245 " --> pdb=" O SER W 261 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER W 261 " --> pdb=" O TYR W 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG W 247 " --> pdb=" O TRP W 259 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'W' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY W 322 " --> pdb=" O HIS W 319 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'X' and resid 185 through 188 removed outlier: 6.799A pdb=" N LEU X 194 " --> pdb=" O ARG X 221 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE X 223 " --> pdb=" O LEU X 194 " (cutoff:3.500A) removed outlier: 5.876A 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: 6.309A pdb=" N TYR X 245 " --> pdb=" O SER X 261 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER X 261 " --> pdb=" O TYR X 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG X 247 " --> pdb=" O TRP X 259 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'X' and resid 315 through 319 removed outlier: 3.980A pdb=" N GLY X 322 " --> pdb=" O HIS X 319 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'Y' and resid 21 through 27 removed outlier: 5.033A pdb=" N ASP Y 22 " --> pdb=" O VAL Y 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL Y 60 " --> pdb=" O ASP Y 22 " (cutoff:3.500A) removed outlier: 5.322A 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: 6.407A pdb=" N VAL Y 153 " --> pdb=" O LEU Y 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA Y 126 " --> pdb=" O LEU Y 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU Y 151 " --> pdb=" O ALA Y 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL Y 128 " --> pdb=" O SER Y 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER Y 149 " --> pdb=" O VAL Y 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU Y 148 " --> pdb=" O SER Y 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL Y 186 " --> pdb=" O LEU Y 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA Y 150 " --> pdb=" O VAL Y 186 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SER Y 188 " --> pdb=" O ALA Y 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA Y 152 " --> pdb=" O SER Y 188 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'Z' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP Z 22 " --> pdb=" O VAL Z 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL Z 60 " --> pdb=" O ASP Z 22 " (cutoff:3.500A) removed outlier: 5.322A 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: 6.407A pdb=" N VAL Z 153 " --> pdb=" O LEU Z 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA Z 126 " --> pdb=" O LEU Z 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU Z 151 " --> pdb=" O ALA Z 126 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL Z 128 " --> pdb=" O SER Z 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER Z 149 " --> pdb=" O VAL Z 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU Z 148 " --> pdb=" O SER Z 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL Z 186 " --> pdb=" O LEU Z 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA Z 150 " --> pdb=" O VAL Z 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER Z 188 " --> pdb=" O ALA Z 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA Z 152 " --> pdb=" O SER Z 188 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'a' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP a 22 " --> pdb=" O VAL a 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL a 60 " --> pdb=" O ASP a 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL a 153 " --> pdb=" O LEU a 124 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA a 126 " --> pdb=" O LEU a 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU a 151 " --> pdb=" O ALA a 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL a 128 " --> pdb=" O SER a 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER a 149 " --> pdb=" O VAL a 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU a 148 " --> pdb=" O SER a 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL a 186 " --> pdb=" O LEU a 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA a 150 " --> pdb=" O VAL a 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER a 188 " --> pdb=" O ALA a 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA a 152 " --> pdb=" O SER a 188 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'b' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP b 22 " --> pdb=" O VAL b 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL b 60 " --> pdb=" O ASP b 22 " (cutoff:3.500A) removed outlier: 5.322A 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: 6.407A pdb=" N VAL b 153 " --> pdb=" O LEU b 124 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA b 126 " --> pdb=" O LEU b 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU b 151 " --> pdb=" O ALA b 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL b 128 " --> pdb=" O SER b 149 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N SER b 149 " --> pdb=" O VAL b 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU b 148 " --> pdb=" O SER b 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL b 186 " --> pdb=" O LEU b 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA b 150 " --> pdb=" O VAL b 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER b 188 " --> pdb=" O ALA b 150 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ALA b 152 " --> pdb=" O SER b 188 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'c' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP c 22 " --> pdb=" O VAL c 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL c 60 " --> pdb=" O ASP c 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL c 153 " --> pdb=" O LEU c 124 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA c 126 " --> pdb=" O LEU c 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU c 151 " --> pdb=" O ALA c 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL c 128 " --> pdb=" O SER c 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER c 149 " --> pdb=" O VAL c 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU c 148 " --> pdb=" O SER c 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL c 186 " --> pdb=" O LEU c 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA c 150 " --> pdb=" O VAL c 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER c 188 " --> pdb=" O ALA c 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA c 152 " --> pdb=" O SER c 188 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'd' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP d 22 " --> pdb=" O VAL d 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL d 60 " --> pdb=" O ASP d 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.406A pdb=" N VAL d 153 " --> pdb=" O LEU d 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA d 126 " --> pdb=" O LEU d 151 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N LEU d 151 " --> pdb=" O ALA d 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL d 128 " --> pdb=" O SER d 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER d 149 " --> pdb=" O VAL d 128 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N LEU d 148 " --> pdb=" O SER d 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL d 186 " --> pdb=" O LEU d 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA d 150 " --> pdb=" O VAL d 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER d 188 " --> pdb=" O ALA d 150 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ALA d 152 " --> pdb=" O SER d 188 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'e' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP e 22 " --> pdb=" O VAL e 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL e 60 " --> pdb=" O ASP e 22 " (cutoff:3.500A) removed outlier: 5.322A 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: 6.407A pdb=" N VAL e 153 " --> pdb=" O LEU e 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA e 126 " --> pdb=" O LEU e 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU e 151 " --> pdb=" O ALA e 126 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL e 128 " --> pdb=" O SER e 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER e 149 " --> pdb=" O VAL e 128 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LEU e 148 " --> pdb=" O SER e 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL e 186 " --> pdb=" O LEU e 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA e 150 " --> pdb=" O VAL e 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER e 188 " --> pdb=" O ALA e 150 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ALA e 152 " --> pdb=" O SER e 188 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'f' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP f 22 " --> pdb=" O VAL f 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL f 60 " --> pdb=" O ASP f 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL f 153 " --> pdb=" O LEU f 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA f 126 " --> pdb=" O LEU f 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU f 151 " --> pdb=" O ALA f 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL f 128 " --> pdb=" O SER f 149 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N SER f 149 " --> pdb=" O VAL f 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU f 148 " --> pdb=" O SER f 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL f 186 " --> pdb=" O LEU f 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA f 150 " --> pdb=" O VAL f 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER f 188 " --> pdb=" O ALA f 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA f 152 " --> pdb=" O SER f 188 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'g' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP g 22 " --> pdb=" O VAL g 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL g 60 " --> pdb=" O ASP g 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL g 153 " --> pdb=" O LEU g 124 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA g 126 " --> pdb=" O LEU g 151 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N LEU g 151 " --> pdb=" O ALA g 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL g 128 " --> pdb=" O SER g 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER g 149 " --> pdb=" O VAL g 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU g 148 " --> pdb=" O SER g 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL g 186 " --> pdb=" O LEU g 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA g 150 " --> pdb=" O VAL g 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER g 188 " --> pdb=" O ALA g 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA g 152 " --> pdb=" O SER g 188 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'h' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP h 22 " --> pdb=" O VAL h 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL h 60 " --> pdb=" O ASP h 22 " (cutoff:3.500A) removed outlier: 5.322A 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: 6.406A pdb=" N VAL h 153 " --> pdb=" O LEU h 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA h 126 " --> pdb=" O LEU h 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU h 151 " --> pdb=" O ALA h 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL h 128 " --> pdb=" O SER h 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER h 149 " --> pdb=" O VAL h 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU h 148 " --> pdb=" O SER h 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL h 186 " --> pdb=" O LEU h 148 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N ALA h 150 " --> pdb=" O VAL h 186 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N SER h 188 " --> pdb=" O ALA h 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA h 152 " --> pdb=" O SER h 188 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'i' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP i 22 " --> pdb=" O VAL i 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL i 60 " --> pdb=" O ASP i 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL i 153 " --> pdb=" O LEU i 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA i 126 " --> pdb=" O LEU i 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU i 151 " --> pdb=" O ALA i 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL i 128 " --> pdb=" O SER i 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER i 149 " --> pdb=" O VAL i 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU i 148 " --> pdb=" O SER i 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL i 186 " --> pdb=" O LEU i 148 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N ALA i 150 " --> pdb=" O VAL i 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER i 188 " --> pdb=" O ALA i 150 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ALA i 152 " --> pdb=" O SER i 188 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'j' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP j 22 " --> pdb=" O VAL j 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL j 60 " --> pdb=" O ASP j 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL j 153 " --> pdb=" O LEU j 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA j 126 " --> pdb=" O LEU j 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU j 151 " --> pdb=" O ALA j 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL j 128 " --> pdb=" O SER j 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER j 149 " --> pdb=" O VAL j 128 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LEU j 148 " --> pdb=" O SER j 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL j 186 " --> pdb=" O LEU j 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA j 150 " --> pdb=" O VAL j 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER j 188 " --> pdb=" O ALA j 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA j 152 " --> pdb=" O SER j 188 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'k' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP k 22 " --> pdb=" O VAL k 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL k 60 " --> pdb=" O ASP k 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.406A pdb=" N VAL k 153 " --> pdb=" O LEU k 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA k 126 " --> pdb=" O LEU k 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU k 151 " --> pdb=" O ALA k 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL k 128 " --> pdb=" O SER k 149 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N SER k 149 " --> pdb=" O VAL k 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU k 148 " --> pdb=" O SER k 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL k 186 " --> pdb=" O LEU k 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA k 150 " --> pdb=" O VAL k 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER k 188 " --> pdb=" O ALA k 150 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ALA k 152 " --> pdb=" O SER k 188 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'l' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP l 22 " --> pdb=" O VAL l 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL l 60 " --> pdb=" O ASP l 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL l 153 " --> pdb=" O LEU l 124 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA l 126 " --> pdb=" O LEU l 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU l 151 " --> pdb=" O ALA l 126 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N VAL l 128 " --> pdb=" O SER l 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER l 149 " --> pdb=" O VAL l 128 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LEU l 148 " --> pdb=" O SER l 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL l 186 " --> pdb=" O LEU l 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA l 150 " --> pdb=" O VAL l 186 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N SER l 188 " --> pdb=" O ALA l 150 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ALA l 152 " --> pdb=" O SER l 188 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'm' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP m 22 " --> pdb=" O VAL m 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL m 60 " --> pdb=" O ASP m 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL m 153 " --> pdb=" O LEU m 124 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA m 126 " --> pdb=" O LEU m 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU m 151 " --> pdb=" O ALA m 126 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL m 128 " --> pdb=" O SER m 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER m 149 " --> pdb=" O VAL m 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU m 148 " --> pdb=" O SER m 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL m 186 " --> pdb=" O LEU m 148 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ALA m 150 " --> pdb=" O VAL m 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER m 188 " --> pdb=" O ALA m 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA m 152 " --> pdb=" O SER m 188 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'n' and resid 21 through 27 removed outlier: 5.033A pdb=" N ASP n 22 " --> pdb=" O VAL n 60 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N VAL n 60 " --> pdb=" O ASP n 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL n 153 " --> pdb=" O LEU n 124 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA n 126 " --> pdb=" O LEU n 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU n 151 " --> pdb=" O ALA n 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL n 128 " --> pdb=" O SER n 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER n 149 " --> pdb=" O VAL n 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU n 148 " --> pdb=" O SER n 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL n 186 " --> pdb=" O LEU n 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA n 150 " --> pdb=" O VAL n 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER n 188 " --> pdb=" O ALA n 150 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ALA n 152 " --> pdb=" O SER n 188 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'o' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP o 22 " --> pdb=" O VAL o 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL o 60 " --> pdb=" O ASP o 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL o 153 " --> pdb=" O LEU o 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA o 126 " --> pdb=" O LEU o 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU o 151 " --> pdb=" O ALA o 126 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N VAL o 128 " --> pdb=" O SER o 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER o 149 " --> pdb=" O VAL o 128 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LEU o 148 " --> pdb=" O SER o 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL o 186 " --> pdb=" O LEU o 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA o 150 " --> pdb=" O VAL o 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER o 188 " --> pdb=" O ALA o 150 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ALA o 152 " --> pdb=" O SER o 188 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'p' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP p 22 " --> pdb=" O VAL p 60 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N VAL p 60 " --> pdb=" O ASP p 22 " (cutoff:3.500A) removed outlier: 5.322A 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: 6.407A pdb=" N VAL p 153 " --> pdb=" O LEU p 124 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA p 126 " --> pdb=" O LEU p 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU p 151 " --> pdb=" O ALA p 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL p 128 " --> pdb=" O SER p 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER p 149 " --> pdb=" O VAL p 128 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N LEU p 148 " --> pdb=" O SER p 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL p 186 " --> pdb=" O LEU p 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA p 150 " --> pdb=" O VAL p 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER p 188 " --> pdb=" O ALA p 150 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ALA p 152 " --> pdb=" O SER p 188 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'q' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP q 22 " --> pdb=" O VAL q 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL q 60 " --> pdb=" O ASP q 22 " (cutoff:3.500A) removed outlier: 5.322A 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: 6.407A pdb=" N VAL q 153 " --> pdb=" O LEU q 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA q 126 " --> pdb=" O LEU q 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU q 151 " --> pdb=" O ALA q 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL q 128 " --> pdb=" O SER q 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER q 149 " --> pdb=" O VAL q 128 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LEU q 148 " --> pdb=" O SER q 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL q 186 " --> pdb=" O LEU q 148 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N ALA q 150 " --> pdb=" O VAL q 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER q 188 " --> pdb=" O ALA q 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA q 152 " --> pdb=" O SER q 188 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'r' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP r 22 " --> pdb=" O VAL r 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL r 60 " --> pdb=" O ASP r 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL r 153 " --> pdb=" O LEU r 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA r 126 " --> pdb=" O LEU r 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU r 151 " --> pdb=" O ALA r 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL r 128 " --> pdb=" O SER r 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER r 149 " --> pdb=" O VAL r 128 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LEU r 148 " --> pdb=" O SER r 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL r 186 " --> pdb=" O LEU r 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA r 150 " --> pdb=" O VAL r 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER r 188 " --> pdb=" O ALA r 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA r 152 " --> pdb=" O SER r 188 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 's' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP s 22 " --> pdb=" O VAL s 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL s 60 " --> pdb=" O ASP s 22 " (cutoff:3.500A) removed outlier: 5.322A 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: 6.406A pdb=" N VAL s 153 " --> pdb=" O LEU s 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA s 126 " --> pdb=" O LEU s 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU s 151 " --> pdb=" O ALA s 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL s 128 " --> pdb=" O SER s 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER s 149 " --> pdb=" O VAL s 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU s 148 " --> pdb=" O SER s 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL s 186 " --> pdb=" O LEU s 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA s 150 " --> pdb=" O VAL s 186 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SER s 188 " --> pdb=" O ALA s 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA s 152 " --> pdb=" O SER s 188 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 't' and resid 21 through 27 removed outlier: 5.033A pdb=" N ASP t 22 " --> pdb=" O VAL t 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL t 60 " --> pdb=" O ASP t 22 " (cutoff:3.500A) removed outlier: 5.322A 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: 6.406A pdb=" N VAL t 153 " --> pdb=" O LEU t 124 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA t 126 " --> pdb=" O LEU t 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU t 151 " --> pdb=" O ALA t 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL t 128 " --> pdb=" O SER t 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER t 149 " --> pdb=" O VAL t 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU t 148 " --> pdb=" O SER t 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL t 186 " --> pdb=" O LEU t 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA t 150 " --> pdb=" O VAL t 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER t 188 " --> pdb=" O ALA t 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA t 152 " --> pdb=" O SER t 188 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'u' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP u 22 " --> pdb=" O VAL u 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL u 60 " --> pdb=" O ASP u 22 " (cutoff:3.500A) removed outlier: 5.321A 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: 6.407A pdb=" N VAL u 153 " --> pdb=" O LEU u 124 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA u 126 " --> pdb=" O LEU u 151 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N LEU u 151 " --> pdb=" O ALA u 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL u 128 " --> pdb=" O SER u 149 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER u 149 " --> pdb=" O VAL u 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU u 148 " --> pdb=" O SER u 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL u 186 " --> pdb=" O LEU u 148 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ALA u 150 " --> pdb=" O VAL u 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER u 188 " --> pdb=" O ALA u 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA u 152 " --> pdb=" O SER u 188 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'v' and resid 21 through 27 removed outlier: 5.034A pdb=" N ASP v 22 " --> pdb=" O VAL v 60 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N VAL v 60 " --> pdb=" O ASP v 22 " (cutoff:3.500A) removed outlier: 5.322A 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: 6.407A pdb=" N VAL v 153 " --> pdb=" O LEU v 124 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA v 126 " --> pdb=" O LEU v 151 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU v 151 " --> pdb=" O ALA v 126 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL v 128 " --> pdb=" O SER v 149 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N SER v 149 " --> pdb=" O VAL v 128 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU v 148 " --> pdb=" O SER v 184 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N VAL v 186 " --> pdb=" O LEU v 148 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA v 150 " --> pdb=" O VAL v 186 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N SER v 188 " --> pdb=" O ALA v 150 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ALA v 152 " --> pdb=" O SER v 188 " (cutoff:3.500A) 2544 hydrogen bonds defined for protein. 7200 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: 25.90 Time building geometry restraints manager: 14.61 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: 24438 1.34 - 1.45: 10877 1.45 - 1.57: 38485 1.57 - 1.69: 24 1.69 - 1.80: 336 Bond restraints: 74160 Sorted by residual: bond pdb=" CB GLU v 138 " pdb=" CG GLU v 138 " ideal model delta sigma weight residual 1.520 1.593 -0.073 3.00e-02 1.11e+03 5.91e+00 bond pdb=" CB GLU e 138 " pdb=" CG GLU e 138 " ideal model delta sigma weight residual 1.520 1.593 -0.073 3.00e-02 1.11e+03 5.90e+00 bond pdb=" CB GLU k 138 " pdb=" CG GLU k 138 " ideal model delta sigma weight residual 1.520 1.593 -0.073 3.00e-02 1.11e+03 5.88e+00 bond pdb=" CB GLU q 138 " pdb=" CG GLU q 138 " ideal model delta sigma weight residual 1.520 1.593 -0.073 3.00e-02 1.11e+03 5.88e+00 bond pdb=" CB GLU Y 138 " pdb=" CG GLU Y 138 " ideal model delta sigma weight residual 1.520 1.593 -0.073 3.00e-02 1.11e+03 5.85e+00 ... (remaining 74155 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.12: 94722 2.12 - 4.23: 4828 4.23 - 6.35: 483 6.35 - 8.46: 209 8.46 - 10.58: 150 Bond angle restraints: 100392 Sorted by residual: angle pdb=" CA GLU h 34 " pdb=" CB GLU h 34 " pdb=" CG GLU h 34 " ideal model delta sigma weight residual 114.10 124.68 -10.58 2.00e+00 2.50e-01 2.80e+01 angle pdb=" CA GLU i 34 " pdb=" CB GLU i 34 " pdb=" CG GLU i 34 " ideal model delta sigma weight residual 114.10 124.67 -10.57 2.00e+00 2.50e-01 2.80e+01 angle pdb=" CA GLU Y 34 " pdb=" CB GLU Y 34 " pdb=" CG GLU Y 34 " ideal model delta sigma weight residual 114.10 124.67 -10.57 2.00e+00 2.50e-01 2.79e+01 angle pdb=" CA GLU t 34 " pdb=" CB GLU t 34 " pdb=" CG GLU t 34 " ideal model delta sigma weight residual 114.10 124.66 -10.56 2.00e+00 2.50e-01 2.79e+01 angle pdb=" CA GLU d 34 " pdb=" CB GLU d 34 " pdb=" CG GLU d 34 " ideal model delta sigma weight residual 114.10 124.66 -10.56 2.00e+00 2.50e-01 2.79e+01 ... (remaining 100387 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.93: 40011 11.93 - 23.87: 3765 23.87 - 35.80: 792 35.80 - 47.73: 648 47.73 - 59.67: 216 Dihedral angle restraints: 45432 sinusoidal: 18696 harmonic: 26736 Sorted by residual: dihedral pdb=" CA PRO v 159 " pdb=" C PRO v 159 " pdb=" N LEU v 160 " pdb=" CA LEU v 160 " ideal model delta harmonic sigma weight residual -180.00 -150.90 -29.10 0 5.00e+00 4.00e-02 3.39e+01 dihedral pdb=" CA PRO j 159 " pdb=" C PRO j 159 " pdb=" N LEU j 160 " pdb=" CA LEU j 160 " ideal model delta harmonic sigma weight residual -180.00 -150.91 -29.09 0 5.00e+00 4.00e-02 3.39e+01 dihedral pdb=" CA PRO o 159 " pdb=" C PRO o 159 " pdb=" N LEU o 160 " pdb=" CA LEU o 160 " ideal model delta harmonic sigma weight residual -180.00 -150.91 -29.09 0 5.00e+00 4.00e-02 3.38e+01 ... (remaining 45429 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 6222 0.046 - 0.092: 3626 0.092 - 0.139: 808 0.139 - 0.185: 240 0.185 - 0.231: 48 Chirality restraints: 10944 Sorted by residual: chirality pdb=" CG LEU D 361 " pdb=" CB LEU D 361 " pdb=" CD1 LEU D 361 " pdb=" CD2 LEU D 361 " both_signs ideal model delta sigma weight residual False -2.59 -2.82 0.23 2.00e-01 2.50e+01 1.33e+00 chirality pdb=" CG LEU C 361 " pdb=" CB LEU C 361 " pdb=" CD1 LEU C 361 " pdb=" CD2 LEU C 361 " both_signs ideal model delta sigma weight residual False -2.59 -2.82 0.23 2.00e-01 2.50e+01 1.31e+00 chirality pdb=" CG LEU S 361 " pdb=" CB LEU S 361 " pdb=" CD1 LEU S 361 " pdb=" CD2 LEU S 361 " both_signs ideal model delta sigma weight residual False -2.59 -2.82 0.23 2.00e-01 2.50e+01 1.31e+00 ... (remaining 10941 not shown) Planarity restraints: 13200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLN H 199 " 0.015 2.00e-02 2.50e+03 3.07e-02 9.43e+00 pdb=" CD GLN H 199 " -0.053 2.00e-02 2.50e+03 pdb=" OE1 GLN H 199 " 0.020 2.00e-02 2.50e+03 pdb=" NE2 GLN H 199 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN I 199 " 0.015 2.00e-02 2.50e+03 3.06e-02 9.37e+00 pdb=" CD GLN I 199 " -0.053 2.00e-02 2.50e+03 pdb=" OE1 GLN I 199 " 0.020 2.00e-02 2.50e+03 pdb=" NE2 GLN I 199 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN T 199 " 0.015 2.00e-02 2.50e+03 3.06e-02 9.36e+00 pdb=" CD GLN T 199 " -0.053 2.00e-02 2.50e+03 pdb=" OE1 GLN T 199 " 0.020 2.00e-02 2.50e+03 pdb=" NE2 GLN T 199 " 0.018 2.00e-02 2.50e+03 ... (remaining 13197 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.71: 3689 2.71 - 3.26: 68297 3.26 - 3.81: 116437 3.81 - 4.35: 150783 4.35 - 4.90: 251997 Nonbonded interactions: 591203 Sorted by model distance: nonbonded pdb=" NH2 ARG m 82 " pdb=" OE1 GLN n 76 " model vdw 2.166 3.120 nonbonded pdb=" NH2 ARG l 82 " pdb=" OE1 GLN m 76 " model vdw 2.220 3.120 nonbonded pdb=" OD2 ASP B 333 " pdb=" N VAL Z 185 " model vdw 2.247 3.120 nonbonded pdb=" NH2 ARG p 82 " pdb=" OE1 GLN q 76 " model vdw 2.255 3.120 nonbonded pdb=" NH2 ARG j 82 " pdb=" OE1 GLN k 76 " model vdw 2.279 3.120 ... (remaining 591198 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 individual isotropic 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: 0.840 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 1.950 Check model and map are aligned: 0.410 Set scattering table: 0.500 Process input model: 98.290 Find NCS groups from input model: 2.160 Set up NCS constraints: 0.520 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:2.120 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 106.850 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8074 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 : 0.009 0.073 74160 Z= 0.578 Angle : 1.091 10.576 100392 Z= 0.586 Chirality : 0.058 0.231 10944 Planarity : 0.006 0.048 13200 Dihedral : 12.070 59.665 28152 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 4.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.88 % Favored : 94.12 % Rotamer: Outliers : 4.35 % Allowed : 5.28 % Favored : 90.37 % 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: -4.68 (0.07), residues: 8976 helix: -4.14 (0.05), residues: 3168 sheet: -2.63 (0.09), residues: 2352 loop : -2.02 (0.09), residues: 3456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.004 TRP V 235 HIS 0.014 0.002 HIS b 147 PHE 0.027 0.004 PHE P 357 TYR 0.036 0.004 TYR r 75 ARG 0.032 0.002 ARG E 348 *********************** 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 2999 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 2663 time to evaluate : 6.122 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: A 218 LYS cc_start: 0.8528 (mppt) cc_final: 0.8315 (mppt) REVERT: A 271 GLU cc_start: 0.8275 (mp0) cc_final: 0.8074 (mp0) REVERT: B 226 ASN cc_start: 0.8390 (OUTLIER) cc_final: 0.8189 (t0) REVERT: B 237 ASP cc_start: 0.7571 (m-30) cc_final: 0.7242 (m-30) REVERT: B 292 THR cc_start: 0.8533 (t) cc_final: 0.8252 (p) REVERT: C 176 LEU cc_start: 0.9000 (mt) cc_final: 0.8789 (mt) REVERT: C 290 ASN cc_start: 0.8565 (t0) cc_final: 0.8292 (t0) REVERT: C 347 TYR cc_start: 0.7925 (t80) cc_final: 0.7582 (t80) REVERT: D 271 GLU cc_start: 0.7770 (mp0) cc_final: 0.7506 (mp0) REVERT: D 304 GLU cc_start: 0.7864 (tt0) cc_final: 0.7637 (tt0) REVERT: D 335 GLU cc_start: 0.7854 (mt-10) cc_final: 0.7600 (mt-10) REVERT: E 271 GLU cc_start: 0.8138 (mp0) cc_final: 0.7882 (mp0) REVERT: G 200 ASN cc_start: 0.8851 (p0) cc_final: 0.8062 (p0) REVERT: G 237 ASP cc_start: 0.7765 (m-30) cc_final: 0.7414 (m-30) REVERT: G 271 GLU cc_start: 0.8169 (mp0) cc_final: 0.7851 (mp0) REVERT: H 290 ASN cc_start: 0.8533 (t0) cc_final: 0.8254 (t0) REVERT: I 200 ASN cc_start: 0.8850 (p0) cc_final: 0.8628 (p0) REVERT: I 290 ASN cc_start: 0.8534 (t0) cc_final: 0.8261 (t0) REVERT: I 292 THR cc_start: 0.8561 (t) cc_final: 0.8323 (p) REVERT: J 304 GLU cc_start: 0.7868 (tt0) cc_final: 0.7644 (tt0) REVERT: K 225 GLU cc_start: 0.7345 (tm-30) cc_final: 0.7110 (tm-30) REVERT: K 271 GLU cc_start: 0.8187 (mp0) cc_final: 0.7937 (mp0) REVERT: K 292 THR cc_start: 0.8571 (t) cc_final: 0.8288 (p) REVERT: L 225 GLU cc_start: 0.7528 (tm-30) cc_final: 0.7297 (tt0) REVERT: M 200 ASN cc_start: 0.8895 (p0) cc_final: 0.8069 (p0) REVERT: N 200 ASN cc_start: 0.8719 (p0) cc_final: 0.8048 (p0) REVERT: N 237 ASP cc_start: 0.7747 (m-30) cc_final: 0.7371 (m-30) REVERT: N 290 ASN cc_start: 0.8565 (t0) cc_final: 0.8303 (t0) REVERT: N 335 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7428 (mt-10) REVERT: O 218 LYS cc_start: 0.8350 (mppt) cc_final: 0.7975 (mptt) REVERT: O 290 ASN cc_start: 0.8449 (t0) cc_final: 0.8220 (t0) REVERT: O 308 LYS cc_start: 0.8849 (mtmt) cc_final: 0.8621 (mtmt) REVERT: P 344 ASP cc_start: 0.7592 (m-30) cc_final: 0.7325 (m-30) REVERT: Q 185 GLN cc_start: 0.7693 (tt0) cc_final: 0.7437 (tt0) REVERT: Q 225 GLU cc_start: 0.7196 (tm-30) cc_final: 0.6978 (tm-30) REVERT: Q 271 GLU cc_start: 0.8120 (mp0) cc_final: 0.7907 (mp0) REVERT: Q 292 THR cc_start: 0.8763 (t) cc_final: 0.8339 (p) REVERT: Q 335 GLU cc_start: 0.8120 (mt-10) cc_final: 0.7881 (mt-10) REVERT: R 208 ARG cc_start: 0.8590 (mtp180) cc_final: 0.8320 (mtp180) REVERT: R 238 THR cc_start: 0.9383 (m) cc_final: 0.8927 (p) REVERT: R 335 GLU cc_start: 0.8006 (mt-10) cc_final: 0.7757 (mt-10) REVERT: S 226 ASN cc_start: 0.8521 (OUTLIER) cc_final: 0.8317 (t0) REVERT: T 208 ARG cc_start: 0.8607 (mtp180) cc_final: 0.8322 (mtp85) REVERT: T 237 ASP cc_start: 0.7694 (m-30) cc_final: 0.7341 (m-30) REVERT: T 271 GLU cc_start: 0.7985 (mp0) cc_final: 0.7777 (mp0) REVERT: T 335 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7512 (mt-10) REVERT: U 200 ASN cc_start: 0.8830 (p0) cc_final: 0.8612 (p0) REVERT: U 218 LYS cc_start: 0.8365 (mppt) cc_final: 0.7980 (mptt) REVERT: U 290 ASN cc_start: 0.8538 (t0) cc_final: 0.8256 (t0) REVERT: U 308 LYS cc_start: 0.8858 (mtmt) cc_final: 0.8637 (mtmt) REVERT: U 347 TYR cc_start: 0.7993 (t80) cc_final: 0.7679 (t80) REVERT: V 208 ARG cc_start: 0.8683 (mtp180) cc_final: 0.8405 (mtp180) REVERT: V 271 GLU cc_start: 0.7814 (mp0) cc_final: 0.7496 (mp0) REVERT: V 344 ASP cc_start: 0.7572 (m-30) cc_final: 0.7319 (m-30) REVERT: W 292 THR cc_start: 0.8507 (t) cc_final: 0.8243 (p) REVERT: W 318 ASN cc_start: 0.8150 (m-40) cc_final: 0.7717 (m-40) REVERT: X 225 GLU cc_start: 0.7409 (tm-30) cc_final: 0.7203 (tt0) REVERT: X 271 GLU cc_start: 0.7923 (mp0) cc_final: 0.7660 (mp0) REVERT: Y 40 GLN cc_start: 0.8563 (mt0) cc_final: 0.8309 (mt0) REVERT: Y 47 ASN cc_start: 0.8563 (m110) cc_final: 0.8248 (m110) REVERT: Y 76 GLN cc_start: 0.8381 (mt0) cc_final: 0.8118 (mt0) REVERT: Z 40 GLN cc_start: 0.8431 (mt0) cc_final: 0.8187 (mt0) REVERT: a 25 LYS cc_start: 0.8445 (ptpt) cc_final: 0.8169 (ptpt) REVERT: a 36 ILE cc_start: 0.9386 (mt) cc_final: 0.9172 (mt) REVERT: a 47 ASN cc_start: 0.8420 (m110) cc_final: 0.8173 (m110) REVERT: b 102 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.8358 (mttp) REVERT: c 76 GLN cc_start: 0.8331 (mt0) cc_final: 0.8075 (mt0) REVERT: c 110 GLU cc_start: 0.8449 (pt0) cc_final: 0.8223 (pt0) REVERT: c 121 GLU cc_start: 0.7366 (OUTLIER) cc_final: 0.7043 (pt0) REVERT: c 163 GLN cc_start: 0.8603 (mp10) cc_final: 0.8372 (mp10) REVERT: d 110 GLU cc_start: 0.8366 (pt0) cc_final: 0.8132 (pt0) REVERT: e 47 ASN cc_start: 0.8587 (m110) cc_final: 0.8274 (m110) REVERT: e 76 GLN cc_start: 0.8312 (mt0) cc_final: 0.7925 (mm-40) REVERT: f 40 GLN cc_start: 0.8347 (mt0) cc_final: 0.8113 (mt0) REVERT: f 135 ASP cc_start: 0.7355 (OUTLIER) cc_final: 0.7061 (p0) REVERT: f 163 GLN cc_start: 0.8819 (mp10) cc_final: 0.8528 (mp10) REVERT: g 36 ILE cc_start: 0.9417 (mt) cc_final: 0.9164 (mt) REVERT: g 47 ASN cc_start: 0.8423 (m110) cc_final: 0.8171 (m110) REVERT: g 102 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.8168 (mttt) REVERT: g 106 TYR cc_start: 0.8792 (m-10) cc_final: 0.8557 (m-10) REVERT: g 163 GLN cc_start: 0.8577 (mp10) cc_final: 0.8370 (mp10) REVERT: h 47 ASN cc_start: 0.8522 (m110) cc_final: 0.8230 (m110) REVERT: h 49 ILE cc_start: 0.8622 (mm) cc_final: 0.8402 (mm) REVERT: h 76 GLN cc_start: 0.8299 (mt0) cc_final: 0.8089 (mt0) REVERT: h 102 LYS cc_start: 0.8655 (OUTLIER) cc_final: 0.8356 (mttt) REVERT: h 110 GLU cc_start: 0.8232 (pt0) cc_final: 0.7662 (pt0) REVERT: j 135 ASP cc_start: 0.7887 (OUTLIER) cc_final: 0.7575 (m-30) REVERT: k 40 GLN cc_start: 0.8323 (mt0) cc_final: 0.7963 (mt0) REVERT: l 163 GLN cc_start: 0.8781 (mp10) cc_final: 0.8552 (mp10) REVERT: l 168 LYS cc_start: 0.8995 (mtpt) cc_final: 0.8779 (mtpt) REVERT: m 87 GLN cc_start: 0.8209 (mt0) cc_final: 0.7995 (mt0) REVERT: m 102 LYS cc_start: 0.8442 (OUTLIER) cc_final: 0.8233 (mttt) REVERT: m 106 TYR cc_start: 0.8762 (m-10) cc_final: 0.8476 (m-10) REVERT: m 135 ASP cc_start: 0.7546 (OUTLIER) cc_final: 0.7297 (m-30) REVERT: n 47 ASN cc_start: 0.8429 (m110) cc_final: 0.8170 (m110) REVERT: n 72 ILE cc_start: 0.9118 (mm) cc_final: 0.8850 (mt) REVERT: n 101 GLU cc_start: 0.8300 (OUTLIER) cc_final: 0.8039 (pt0) REVERT: n 102 LYS cc_start: 0.8305 (OUTLIER) cc_final: 0.8070 (mttt) REVERT: n 110 GLU cc_start: 0.8376 (pt0) cc_final: 0.8016 (pt0) REVERT: n 135 ASP cc_start: 0.7769 (OUTLIER) cc_final: 0.7116 (m-30) REVERT: o 29 GLN cc_start: 0.7126 (tt0) cc_final: 0.6830 (tt0) REVERT: o 33 ASN cc_start: 0.8832 (m110) cc_final: 0.8619 (m-40) REVERT: o 47 ASN cc_start: 0.8354 (m110) cc_final: 0.8149 (m110) REVERT: o 121 GLU cc_start: 0.7418 (OUTLIER) cc_final: 0.7081 (pt0) REVERT: p 87 GLN cc_start: 0.8471 (mt0) cc_final: 0.8143 (mt0) REVERT: p 110 GLU cc_start: 0.8455 (pt0) cc_final: 0.8199 (pt0) REVERT: p 121 GLU cc_start: 0.7249 (OUTLIER) cc_final: 0.6973 (pt0) REVERT: p 146 VAL cc_start: 0.9097 (t) cc_final: 0.8889 (t) REVERT: q 166 ASP cc_start: 0.8040 (m-30) cc_final: 0.7825 (m-30) REVERT: r 34 GLU cc_start: 0.7306 (tp30) cc_final: 0.7083 (tp30) REVERT: r 40 GLN cc_start: 0.8524 (mt0) cc_final: 0.8235 (mt0) REVERT: s 102 LYS cc_start: 0.8488 (OUTLIER) cc_final: 0.8156 (mttt) REVERT: s 106 TYR cc_start: 0.8800 (m-10) cc_final: 0.8407 (m-10) REVERT: t 21 LYS cc_start: 0.7910 (ttmt) cc_final: 0.7631 (ttpt) REVERT: t 76 GLN cc_start: 0.8417 (mt0) cc_final: 0.8210 (mt0) REVERT: t 110 GLU cc_start: 0.8218 (pt0) cc_final: 0.7926 (pt0) REVERT: t 172 LYS cc_start: 0.8988 (tttm) cc_final: 0.8610 (tttp) REVERT: u 25 LYS cc_start: 0.8269 (ptpt) cc_final: 0.7974 (ptpp) REVERT: u 47 ASN cc_start: 0.8344 (m110) cc_final: 0.8105 (m110) REVERT: u 121 GLU cc_start: 0.7335 (OUTLIER) cc_final: 0.7068 (pt0) REVERT: u 163 GLN cc_start: 0.8549 (mp10) cc_final: 0.8314 (mp10) REVERT: v 110 GLU cc_start: 0.8446 (pt0) cc_final: 0.8210 (pt0) outliers start: 336 outliers final: 89 residues processed: 2821 average time/residue: 0.7707 time to fit residues: 3517.1023 Evaluate side-chains 2037 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 1931 time to evaluate : 6.200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 GLU Chi-restraints excluded: chain A residue 320 LYS Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 226 ASN Chi-restraints excluded: chain B residue 320 LYS Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 182 GLU Chi-restraints excluded: chain C residue 320 LYS Chi-restraints excluded: chain C residue 324 THR Chi-restraints excluded: chain C residue 355 VAL Chi-restraints excluded: chain D residue 182 GLU Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 182 GLU Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 182 GLU Chi-restraints excluded: chain G residue 324 THR Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 182 GLU Chi-restraints excluded: chain H residue 324 THR Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 182 GLU Chi-restraints excluded: chain I residue 324 THR Chi-restraints excluded: chain I residue 355 VAL Chi-restraints excluded: chain J residue 182 GLU Chi-restraints excluded: chain J residue 355 VAL Chi-restraints excluded: chain K residue 182 GLU Chi-restraints excluded: chain K residue 355 VAL Chi-restraints excluded: chain L residue 320 LYS Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 182 GLU Chi-restraints excluded: chain M residue 355 VAL Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 182 GLU Chi-restraints excluded: chain O residue 320 LYS Chi-restraints excluded: chain O residue 324 THR Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 182 GLU Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 324 THR Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain R residue 182 GLU Chi-restraints excluded: chain R residue 320 LYS Chi-restraints excluded: chain R residue 324 THR Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 182 GLU Chi-restraints excluded: chain S residue 226 ASN Chi-restraints excluded: chain S residue 324 THR Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 182 GLU Chi-restraints excluded: chain T residue 320 LYS Chi-restraints excluded: chain T residue 324 THR Chi-restraints excluded: chain T residue 355 VAL Chi-restraints excluded: chain U residue 182 GLU Chi-restraints excluded: chain U residue 320 LYS Chi-restraints excluded: chain U residue 324 THR Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 182 GLU Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 320 LYS Chi-restraints excluded: chain X residue 355 VAL Chi-restraints excluded: chain Y residue 135 ASP Chi-restraints excluded: chain Y residue 138 GLU Chi-restraints excluded: chain Z residue 138 GLU Chi-restraints excluded: chain a residue 135 ASP Chi-restraints excluded: chain a residue 138 GLU Chi-restraints excluded: chain a residue 181 ASP Chi-restraints excluded: chain b residue 102 LYS Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain c residue 121 GLU Chi-restraints excluded: chain c residue 135 ASP Chi-restraints excluded: chain c residue 138 GLU Chi-restraints excluded: chain d residue 135 ASP Chi-restraints excluded: chain e residue 135 ASP Chi-restraints excluded: chain f residue 135 ASP Chi-restraints excluded: chain f residue 138 GLU Chi-restraints excluded: chain g residue 102 LYS Chi-restraints excluded: chain g residue 135 ASP Chi-restraints excluded: chain g residue 181 ASP Chi-restraints excluded: chain h residue 102 LYS Chi-restraints excluded: chain h residue 135 ASP Chi-restraints excluded: chain i residue 135 ASP Chi-restraints excluded: chain j residue 101 GLU Chi-restraints excluded: chain j residue 135 ASP Chi-restraints excluded: chain k residue 135 ASP Chi-restraints excluded: chain m residue 102 LYS Chi-restraints excluded: chain m residue 135 ASP Chi-restraints excluded: chain m residue 181 ASP Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 102 LYS Chi-restraints excluded: chain n residue 135 ASP Chi-restraints excluded: chain o residue 121 GLU Chi-restraints excluded: chain o residue 135 ASP Chi-restraints excluded: chain o residue 181 ASP Chi-restraints excluded: chain p residue 121 GLU Chi-restraints excluded: chain p residue 135 ASP Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain s residue 102 LYS Chi-restraints excluded: chain s residue 135 ASP Chi-restraints excluded: chain t residue 135 ASP Chi-restraints excluded: chain u residue 121 GLU Chi-restraints excluded: chain u residue 135 ASP 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: 0.9990 chunk 673 optimal weight: 2.9990 chunk 373 optimal weight: 2.9990 chunk 229 optimal weight: 3.9990 chunk 454 optimal weight: 0.8980 chunk 359 optimal weight: 3.9990 chunk 696 optimal weight: 6.9990 chunk 269 optimal weight: 2.9990 chunk 423 optimal weight: 6.9990 chunk 518 optimal weight: 0.9990 chunk 806 optimal weight: 0.8980 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 265 ASN A 318 ASN C 265 ASN C 318 ASN C 319 HIS D 265 ASN D 290 ASN D 309 GLN E 309 GLN E 318 ASN F 318 ASN G 290 ASN G 318 ASN H 265 ASN I 265 ASN I 319 HIS J 265 ASN J 290 ASN ** K 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 309 GLN L 318 ASN M 290 ASN O 318 ASN O 319 HIS O 341 GLN P 185 GLN P 265 ASN P 290 ASN P 309 GLN Q 185 GLN Q 309 GLN R 309 GLN R 318 ASN ** S 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 185 GLN T 265 ASN T 341 GLN U 265 ASN U 318 ASN U 319 HIS U 341 GLN V 265 ASN V 309 GLN W 185 GLN W 265 ASN ** W 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 309 GLN X 318 ASN Y 33 ASN ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 33 ASN Z 47 ASN ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 76 GLN a 111 GLN b 33 ASN b 40 GLN b 47 ASN b 76 GLN d 29 GLN ** d 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 40 GLN e 43 ASN e 118 GLN ** e 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 43 ASN f 47 ASN g 40 GLN g 196 GLN h 33 ASN h 40 GLN ** h 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 29 GLN i 33 ASN i 43 ASN i 162 HIS j 40 GLN j 43 ASN j 162 HIS k 43 ASN k 111 GLN k 118 GLN k 162 HIS l 29 GLN l 47 ASN ** l 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 40 GLN m 43 ASN m 47 ASN ** m 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 33 ASN n 40 GLN ** n 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 196 GLN o 29 GLN o 33 ASN o 40 GLN o 162 HIS p 47 ASN ** p 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 40 GLN q 43 ASN q 118 GLN q 162 HIS ** q 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 29 GLN r 47 ASN ** r 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 47 ASN s 162 HIS t 33 ASN t 40 GLN ** t 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 GLN u 33 ASN u 40 GLN ** u 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 33 ASN v 40 GLN ** v 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 196 GLN Total number of N/Q/H flips: 104 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8112 moved from start: 0.2570 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 74160 Z= 0.223 Angle : 0.589 6.772 100392 Z= 0.312 Chirality : 0.043 0.159 10944 Planarity : 0.004 0.046 13200 Dihedral : 6.268 62.534 10364 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 9.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 2.70 % Allowed : 12.06 % Favored : 85.24 % 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: -2.98 (0.08), residues: 8976 helix: -2.05 (0.08), residues: 3312 sheet: -2.21 (0.09), residues: 2280 loop : -1.37 (0.10), residues: 3384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP G 206 HIS 0.005 0.001 HIS D 249 PHE 0.013 0.001 PHE d 175 TYR 0.016 0.002 TYR K 347 ARG 0.006 0.001 ARG C 221 *********************** 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 2354 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 2145 time to evaluate : 6.311 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 218 LYS cc_start: 0.8287 (mppt) cc_final: 0.8065 (mppt) REVERT: A 271 GLU cc_start: 0.8207 (mp0) cc_final: 0.7896 (mp0) REVERT: B 333 ASP cc_start: 0.7926 (m-30) cc_final: 0.7712 (m-30) REVERT: D 227 GLU cc_start: 0.7981 (tm-30) cc_final: 0.7530 (tm-30) REVERT: D 290 ASN cc_start: 0.8467 (t0) cc_final: 0.8230 (t0) REVERT: E 271 GLU cc_start: 0.8135 (mp0) cc_final: 0.7884 (mp0) REVERT: F 195 TYR cc_start: 0.8665 (m-80) cc_final: 0.8274 (m-80) REVERT: F 269 LYS cc_start: 0.8173 (tmtt) cc_final: 0.7819 (tptm) REVERT: G 255 LYS cc_start: 0.8367 (tttp) cc_final: 0.8045 (tptt) REVERT: H 226 ASN cc_start: 0.8700 (t0) cc_final: 0.8411 (t0) REVERT: H 237 ASP cc_start: 0.7308 (m-30) cc_final: 0.6976 (m-30) REVERT: H 265 ASN cc_start: 0.7495 (m-40) cc_final: 0.6741 (p0) REVERT: H 290 ASN cc_start: 0.8648 (t0) cc_final: 0.8318 (t0) REVERT: H 333 ASP cc_start: 0.7955 (m-30) cc_final: 0.7734 (m-30) REVERT: H 362 LYS cc_start: 0.8264 (mmtt) cc_final: 0.8058 (mmtm) REVERT: I 290 ASN cc_start: 0.8529 (t0) cc_final: 0.8235 (t0) REVERT: J 269 LYS cc_start: 0.8086 (tmtt) cc_final: 0.7754 (tptm) REVERT: J 290 ASN cc_start: 0.8494 (t0) cc_final: 0.8275 (t0) REVERT: K 271 GLU cc_start: 0.8050 (mp0) cc_final: 0.7777 (mp0) REVERT: L 335 GLU cc_start: 0.7633 (mt-10) cc_final: 0.7271 (mt-10) REVERT: M 255 LYS cc_start: 0.8319 (tttp) cc_final: 0.7969 (tptt) REVERT: N 237 ASP cc_start: 0.7656 (m-30) cc_final: 0.7325 (m-30) REVERT: N 269 LYS cc_start: 0.8455 (tmtt) cc_final: 0.8251 (tptm) REVERT: N 290 ASN cc_start: 0.8591 (t0) cc_final: 0.8251 (t0) REVERT: O 218 LYS cc_start: 0.8248 (mppt) cc_final: 0.7843 (mtmm) REVERT: O 290 ASN cc_start: 0.8436 (t0) cc_final: 0.8216 (t0) REVERT: P 208 ARG cc_start: 0.8523 (mtp180) cc_final: 0.8283 (mtp180) REVERT: P 269 LYS cc_start: 0.8079 (tmtt) cc_final: 0.7810 (tptm) REVERT: P 290 ASN cc_start: 0.8478 (t0) cc_final: 0.8258 (t0) REVERT: Q 227 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.7138 (mp0) REVERT: Q 271 GLU cc_start: 0.7985 (mp0) cc_final: 0.7695 (mp0) REVERT: R 208 ARG cc_start: 0.8358 (mtp180) cc_final: 0.8092 (mtp180) REVERT: S 226 ASN cc_start: 0.8640 (OUTLIER) cc_final: 0.8439 (t0) REVERT: S 255 LYS cc_start: 0.8381 (tttp) cc_final: 0.8065 (tptt) REVERT: S 278 LYS cc_start: 0.8737 (mtpp) cc_final: 0.8500 (mtpt) REVERT: T 208 ARG cc_start: 0.8484 (mtp180) cc_final: 0.8213 (mtp85) REVERT: T 237 ASP cc_start: 0.7588 (m-30) cc_final: 0.7230 (m-30) REVERT: U 218 LYS cc_start: 0.8278 (mppt) cc_final: 0.7883 (mtmm) REVERT: U 290 ASN cc_start: 0.8591 (t0) cc_final: 0.8275 (t0) REVERT: V 208 ARG cc_start: 0.8474 (mtp180) cc_final: 0.8187 (mtp180) REVERT: V 290 ASN cc_start: 0.8565 (t0) cc_final: 0.8344 (t0) REVERT: W 283 MET cc_start: 0.8488 (mtt) cc_final: 0.8237 (mtt) REVERT: X 208 ARG cc_start: 0.8346 (mtp180) cc_final: 0.8110 (mtp180) REVERT: X 271 GLU cc_start: 0.7913 (mp0) cc_final: 0.7606 (mp0) REVERT: X 304 GLU cc_start: 0.8085 (tt0) cc_final: 0.7873 (tp30) REVERT: Y 33 ASN cc_start: 0.9022 (m-40) cc_final: 0.8641 (m-40) REVERT: Y 40 GLN cc_start: 0.8384 (mt0) cc_final: 0.8068 (mt0) REVERT: Y 76 GLN cc_start: 0.8417 (mt0) cc_final: 0.8117 (mm-40) REVERT: Y 156 ARG cc_start: 0.8323 (mmt90) cc_final: 0.8082 (mmt90) REVERT: Z 40 GLN cc_start: 0.8334 (mt0) cc_final: 0.8006 (mt0) REVERT: Z 56 TYR cc_start: 0.8618 (m-80) cc_final: 0.8362 (m-80) REVERT: Z 114 GLU cc_start: 0.8061 (pt0) cc_final: 0.7794 (pt0) REVERT: Z 125 SER cc_start: 0.8994 (m) cc_final: 0.8766 (p) REVERT: a 102 LYS cc_start: 0.8545 (mtmt) cc_final: 0.7975 (ttmm) REVERT: b 80 ARG cc_start: 0.8163 (mtm-85) cc_final: 0.7945 (mtm-85) REVERT: b 144 LYS cc_start: 0.8206 (ptmt) cc_final: 0.7967 (ptpt) REVERT: b 184 SER cc_start: 0.8843 (p) cc_final: 0.8580 (p) REVERT: c 76 GLN cc_start: 0.8398 (mt0) cc_final: 0.8189 (mt0) REVERT: c 101 GLU cc_start: 0.7571 (mt-10) cc_final: 0.7356 (mt-10) REVERT: c 102 LYS cc_start: 0.8743 (mtmt) cc_final: 0.8411 (mtmm) REVERT: e 49 ILE cc_start: 0.8921 (mm) cc_final: 0.8691 (mt) REVERT: e 76 GLN cc_start: 0.8414 (mt0) cc_final: 0.8127 (mm-40) REVERT: e 102 LYS cc_start: 0.8758 (mtmt) cc_final: 0.8296 (ttmm) REVERT: e 156 ARG cc_start: 0.8305 (mmt90) cc_final: 0.8047 (mmt90) REVERT: f 40 GLN cc_start: 0.8399 (mt0) cc_final: 0.8081 (mt0) REVERT: f 43 ASN cc_start: 0.9167 (OUTLIER) cc_final: 0.8881 (t0) REVERT: f 102 LYS cc_start: 0.8780 (mtmm) cc_final: 0.8468 (ttmm) REVERT: f 114 GLU cc_start: 0.7833 (pt0) cc_final: 0.7567 (pt0) REVERT: g 33 ASN cc_start: 0.9106 (m-40) cc_final: 0.8856 (m110) REVERT: g 102 LYS cc_start: 0.8450 (OUTLIER) cc_final: 0.8149 (ttmm) REVERT: g 163 GLN cc_start: 0.8537 (mp10) cc_final: 0.8315 (mp10) REVERT: h 25 LYS cc_start: 0.8336 (ptpt) cc_final: 0.8093 (ptpt) REVERT: h 102 LYS cc_start: 0.8765 (OUTLIER) cc_final: 0.8565 (ttmm) REVERT: h 130 ILE cc_start: 0.9206 (mm) cc_final: 0.8961 (mm) REVERT: h 184 SER cc_start: 0.8801 (p) cc_final: 0.8520 (p) REVERT: i 121 GLU cc_start: 0.7194 (pt0) cc_final: 0.6927 (pt0) REVERT: k 102 LYS cc_start: 0.8613 (mtmt) cc_final: 0.8185 (ttmm) REVERT: l 33 ASN cc_start: 0.8995 (m-40) cc_final: 0.8781 (m110) REVERT: l 187 LEU cc_start: 0.9570 (OUTLIER) cc_final: 0.9288 (pp) REVERT: n 49 ILE cc_start: 0.8884 (mm) cc_final: 0.8625 (mt) REVERT: n 99 ARG cc_start: 0.8363 (OUTLIER) cc_final: 0.8117 (ttm110) REVERT: o 33 ASN cc_start: 0.9028 (m-40) cc_final: 0.8772 (m-40) REVERT: o 102 LYS cc_start: 0.8859 (OUTLIER) cc_final: 0.8393 (ttmm) REVERT: o 112 ARG cc_start: 0.8342 (ttt180) cc_final: 0.8019 (ttt-90) REVERT: p 101 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7410 (mt-10) REVERT: p 110 GLU cc_start: 0.8336 (pt0) cc_final: 0.8061 (pt0) REVERT: q 102 LYS cc_start: 0.8562 (mtmt) cc_final: 0.8186 (ttmm) REVERT: q 156 ARG cc_start: 0.8284 (mmt90) cc_final: 0.7848 (mmt90) REVERT: r 33 ASN cc_start: 0.9047 (m-40) cc_final: 0.8725 (m110) REVERT: r 40 GLN cc_start: 0.8357 (mt0) cc_final: 0.8017 (mt0) REVERT: r 49 ILE cc_start: 0.8865 (mm) cc_final: 0.8574 (mt) REVERT: r 101 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7499 (mt-10) REVERT: r 102 LYS cc_start: 0.8747 (mtmt) cc_final: 0.8205 (ttmm) REVERT: r 125 SER cc_start: 0.9039 (m) cc_final: 0.8807 (p) REVERT: s 130 ILE cc_start: 0.9317 (mm) cc_final: 0.9030 (mm) REVERT: t 76 GLN cc_start: 0.8377 (mt0) cc_final: 0.8085 (mt0) REVERT: t 144 LYS cc_start: 0.8224 (ptmt) cc_final: 0.7993 (ptpt) REVERT: t 168 LYS cc_start: 0.8779 (mtpt) cc_final: 0.8336 (mtpt) REVERT: t 184 SER cc_start: 0.8889 (p) cc_final: 0.8615 (p) REVERT: u 102 LYS cc_start: 0.8891 (mtmt) cc_final: 0.8409 (ttmm) REVERT: u 110 GLU cc_start: 0.8393 (pt0) cc_final: 0.8180 (pt0) REVERT: u 156 ARG cc_start: 0.8270 (mmt90) cc_final: 0.7739 (mmt180) REVERT: v 33 ASN cc_start: 0.8979 (m-40) cc_final: 0.8731 (m-40) REVERT: v 102 LYS cc_start: 0.8705 (mtmm) cc_final: 0.8233 (mttm) outliers start: 209 outliers final: 131 residues processed: 2279 average time/residue: 0.8111 time to fit residues: 3001.8564 Evaluate side-chains 1967 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 139 poor density : 1828 time to evaluate : 6.161 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 288 SER Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 274 VAL Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 294 MET Chi-restraints excluded: chain C residue 324 THR Chi-restraints excluded: chain C residue 355 VAL Chi-restraints excluded: chain D residue 288 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 274 VAL Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 292 THR Chi-restraints excluded: chain E residue 294 MET Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 274 VAL Chi-restraints excluded: chain F residue 288 SER Chi-restraints excluded: chain F residue 294 MET Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 274 VAL Chi-restraints excluded: chain G residue 288 SER Chi-restraints excluded: chain G residue 324 THR Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 288 SER Chi-restraints excluded: chain H residue 324 THR Chi-restraints excluded: chain H residue 348 ARG Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 274 VAL Chi-restraints excluded: chain I residue 288 SER Chi-restraints excluded: chain I residue 324 THR Chi-restraints excluded: chain I residue 355 VAL Chi-restraints excluded: chain J residue 355 VAL Chi-restraints excluded: chain K residue 274 VAL Chi-restraints excluded: chain K residue 288 SER Chi-restraints excluded: chain K residue 355 VAL Chi-restraints excluded: chain L residue 274 VAL Chi-restraints excluded: chain L residue 288 SER Chi-restraints excluded: chain L residue 294 MET Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 274 VAL Chi-restraints excluded: chain M residue 288 SER Chi-restraints excluded: chain M residue 355 VAL Chi-restraints excluded: chain N residue 232 ILE Chi-restraints excluded: chain N residue 274 VAL Chi-restraints excluded: chain N residue 288 SER Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 274 VAL Chi-restraints excluded: chain O residue 288 SER Chi-restraints excluded: chain O residue 324 THR Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 227 GLU Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 274 VAL Chi-restraints excluded: chain Q residue 288 SER Chi-restraints excluded: chain Q residue 324 THR Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain R residue 274 VAL Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 292 THR Chi-restraints excluded: chain R residue 294 MET Chi-restraints excluded: chain R residue 324 THR Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 226 ASN Chi-restraints excluded: chain S residue 274 VAL Chi-restraints excluded: chain S residue 288 SER Chi-restraints excluded: chain S residue 324 THR Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain T residue 288 SER Chi-restraints excluded: chain T residue 324 THR Chi-restraints excluded: chain T residue 355 VAL Chi-restraints excluded: chain U residue 274 VAL Chi-restraints excluded: chain U residue 288 SER Chi-restraints excluded: chain U residue 294 MET Chi-restraints excluded: chain U residue 324 THR Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 288 SER Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 288 SER Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 274 VAL Chi-restraints excluded: chain X residue 355 VAL Chi-restraints excluded: chain Y residue 99 ARG Chi-restraints excluded: chain Y residue 181 ASP Chi-restraints excluded: chain Z residue 181 ASP Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain b residue 181 ASP Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 181 ASP Chi-restraints excluded: chain e residue 181 ASP Chi-restraints excluded: chain f residue 43 ASN Chi-restraints excluded: chain f residue 59 THR Chi-restraints excluded: chain f residue 144 LYS Chi-restraints excluded: chain f residue 181 ASP Chi-restraints excluded: chain g residue 57 SER Chi-restraints excluded: chain g residue 102 LYS Chi-restraints excluded: chain h residue 102 LYS Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 125 SER Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain k residue 57 SER Chi-restraints excluded: chain k residue 149 SER Chi-restraints excluded: chain l residue 181 ASP Chi-restraints excluded: chain l residue 187 LEU Chi-restraints excluded: chain n residue 99 ARG Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 181 ASP Chi-restraints excluded: chain o residue 102 LYS Chi-restraints excluded: chain p residue 57 SER Chi-restraints excluded: chain p residue 72 ILE Chi-restraints excluded: chain p residue 181 ASP Chi-restraints excluded: chain q residue 57 SER Chi-restraints excluded: chain q residue 181 ASP Chi-restraints excluded: chain r residue 59 THR Chi-restraints excluded: chain r residue 181 ASP Chi-restraints excluded: chain s residue 57 SER Chi-restraints excluded: chain s residue 181 ASP Chi-restraints excluded: chain t residue 125 SER Chi-restraints excluded: chain t residue 181 ASP Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain v residue 57 SER Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 106 TYR Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 181 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 448 optimal weight: 9.9990 chunk 250 optimal weight: 6.9990 chunk 671 optimal weight: 4.9990 chunk 549 optimal weight: 1.9990 chunk 222 optimal weight: 2.9990 chunk 807 optimal weight: 2.9990 chunk 872 optimal weight: 3.9990 chunk 719 optimal weight: 0.7980 chunk 801 optimal weight: 5.9990 chunk 275 optimal weight: 0.8980 chunk 648 optimal weight: 3.9990 overall best weight: 1.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 ASN ** B 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 318 ASN D 185 GLN E 185 GLN F 185 GLN G 290 ASN H 185 GLN I 185 GLN ** I 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 318 ASN J 318 ASN K 185 GLN K 318 ASN L 185 GLN M 318 ASN N 185 GLN O 185 GLN O 265 ASN O 341 GLN P 318 ASN Q 318 ASN R 185 GLN R 318 ASN S 318 ASN T 341 GLN U 341 GLN X 185 GLN X 318 ASN ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 29 GLN a 76 GLN a 111 GLN b 40 GLN b 111 GLN b 118 GLN ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 33 ASN c 40 GLN ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 33 ASN d 40 GLN ** d 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 196 GLN e 29 GLN e 33 ASN e 40 GLN e 43 ASN ** e 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 196 GLN f 33 ASN g 76 GLN ** g 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 196 GLN h 40 GLN h 87 GLN h 111 GLN ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 40 GLN j 33 ASN j 40 GLN ** j 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 33 ASN k 43 ASN l 29 GLN ** l 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 43 ASN ** m 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 40 GLN ** n 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 40 GLN o 196 GLN p 33 ASN p 40 GLN ** p 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 33 ASN q 43 ASN ** q 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 29 GLN ** r 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 76 GLN ** s 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 118 GLN ** t 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 GLN u 40 GLN ** u 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 40 GLN Total number of N/Q/H flips: 69 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8159 moved from start: 0.3066 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 74160 Z= 0.269 Angle : 0.572 8.656 100392 Z= 0.297 Chirality : 0.043 0.177 10944 Planarity : 0.003 0.047 13200 Dihedral : 4.902 34.234 10173 Min Nonbonded Distance : 2.466 Molprobity Statistics. All-atom Clashscore : 8.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 3.16 % Allowed : 14.13 % Favored : 82.71 % 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: -2.18 (0.08), residues: 8976 helix: -1.04 (0.09), residues: 3360 sheet: -2.06 (0.10), residues: 2184 loop : -1.13 (0.10), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP K 206 HIS 0.004 0.001 HIS D 249 PHE 0.018 0.002 PHE F 250 TYR 0.021 0.002 TYR D 314 ARG 0.009 0.001 ARG l 112 *********************** 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 2183 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 1939 time to evaluate : 6.210 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 255 LYS cc_start: 0.8486 (tttp) cc_final: 0.8083 (tptt) REVERT: A 271 GLU cc_start: 0.8300 (mp0) cc_final: 0.8079 (mp0) REVERT: B 208 ARG cc_start: 0.8507 (mtp180) cc_final: 0.8255 (mtp85) REVERT: B 333 ASP cc_start: 0.7964 (m-30) cc_final: 0.7741 (m-30) REVERT: C 290 ASN cc_start: 0.8612 (t0) cc_final: 0.8332 (t0) REVERT: C 304 GLU cc_start: 0.8049 (tt0) cc_final: 0.7843 (tp30) REVERT: D 314 TYR cc_start: 0.8652 (p90) cc_final: 0.8336 (p90) REVERT: E 269 LYS cc_start: 0.8453 (tmtt) cc_final: 0.8148 (tptp) REVERT: F 179 GLN cc_start: 0.8057 (tm-30) cc_final: 0.7648 (tm-30) REVERT: F 271 GLU cc_start: 0.7912 (mp0) cc_final: 0.7631 (mp0) REVERT: G 181 LYS cc_start: 0.7944 (ptpt) cc_final: 0.7725 (pttm) REVERT: G 255 LYS cc_start: 0.8376 (tttp) cc_final: 0.7943 (tptt) REVERT: H 208 ARG cc_start: 0.8480 (mtp180) cc_final: 0.8205 (mtp85) REVERT: H 237 ASP cc_start: 0.7270 (m-30) cc_final: 0.6955 (m-30) REVERT: H 290 ASN cc_start: 0.8573 (t0) cc_final: 0.8244 (t0) REVERT: H 294 MET cc_start: 0.8570 (mtp) cc_final: 0.8351 (mtt) REVERT: H 346 TYR cc_start: 0.9304 (t80) cc_final: 0.9072 (t80) REVERT: H 348 ARG cc_start: 0.8328 (ttm110) cc_final: 0.8109 (ttp80) REVERT: I 176 LEU cc_start: 0.9188 (mt) cc_final: 0.8942 (mt) REVERT: I 226 ASN cc_start: 0.8661 (t0) cc_final: 0.8429 (t0) REVERT: I 290 ASN cc_start: 0.8605 (t0) cc_final: 0.8295 (t0) REVERT: J 314 TYR cc_start: 0.8673 (p90) cc_final: 0.8442 (p90) REVERT: J 335 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7528 (mt-10) REVERT: K 271 GLU cc_start: 0.8110 (mp0) cc_final: 0.7882 (mp0) REVERT: L 208 ARG cc_start: 0.8319 (mtp180) cc_final: 0.8081 (mtp180) REVERT: M 181 LYS cc_start: 0.7732 (ptpt) cc_final: 0.7502 (pttm) REVERT: M 255 LYS cc_start: 0.8435 (tttp) cc_final: 0.8227 (tttp) REVERT: M 270 LYS cc_start: 0.8349 (tptp) cc_final: 0.8044 (tptp) REVERT: N 208 ARG cc_start: 0.8490 (mtp180) cc_final: 0.8247 (mtp85) REVERT: N 237 ASP cc_start: 0.7724 (m-30) cc_final: 0.7431 (m-30) REVERT: N 269 LYS cc_start: 0.8514 (tmtt) cc_final: 0.8263 (tptm) REVERT: N 290 ASN cc_start: 0.8624 (t0) cc_final: 0.8262 (t0) REVERT: N 291 ILE cc_start: 0.9242 (OUTLIER) cc_final: 0.8963 (mp) REVERT: N 294 MET cc_start: 0.8558 (OUTLIER) cc_final: 0.8316 (mtt) REVERT: O 218 LYS cc_start: 0.8280 (mppt) cc_final: 0.7833 (mtmm) REVERT: O 237 ASP cc_start: 0.7334 (m-30) cc_final: 0.6932 (m-30) REVERT: O 271 GLU cc_start: 0.7850 (mp0) cc_final: 0.7600 (mp0) REVERT: O 290 ASN cc_start: 0.8418 (t0) cc_final: 0.8194 (t0) REVERT: O 304 GLU cc_start: 0.8045 (tt0) cc_final: 0.7810 (tp30) REVERT: O 347 TYR cc_start: 0.8035 (t80) cc_final: 0.7654 (t80) REVERT: P 290 ASN cc_start: 0.8526 (t0) cc_final: 0.8289 (t0) REVERT: P 304 GLU cc_start: 0.8240 (tt0) cc_final: 0.8016 (tt0) REVERT: P 314 TYR cc_start: 0.8687 (p90) cc_final: 0.8448 (p90) REVERT: P 346 TYR cc_start: 0.9297 (t80) cc_final: 0.9043 (t80) REVERT: Q 181 LYS cc_start: 0.7947 (ptpt) cc_final: 0.7721 (pttm) REVERT: R 179 GLN cc_start: 0.7985 (tm-30) cc_final: 0.7675 (tm-30) REVERT: R 208 ARG cc_start: 0.8335 (mtp180) cc_final: 0.8131 (mtp180) REVERT: S 181 LYS cc_start: 0.7844 (ptpt) cc_final: 0.7638 (pttm) REVERT: T 237 ASP cc_start: 0.7595 (m-30) cc_final: 0.7324 (m-30) REVERT: U 218 LYS cc_start: 0.8320 (mppt) cc_final: 0.7936 (mtmm) REVERT: U 290 ASN cc_start: 0.8634 (t0) cc_final: 0.8311 (t0) REVERT: U 347 TYR cc_start: 0.8067 (t80) cc_final: 0.7651 (t80) REVERT: U 348 ARG cc_start: 0.8259 (ttp-110) cc_final: 0.8057 (ttp80) REVERT: V 208 ARG cc_start: 0.8560 (mtp180) cc_final: 0.8244 (mtp180) REVERT: V 290 ASN cc_start: 0.8665 (t0) cc_final: 0.8409 (t0) REVERT: V 314 TYR cc_start: 0.8711 (p90) cc_final: 0.8467 (p90) REVERT: V 335 GLU cc_start: 0.7738 (mt-10) cc_final: 0.7314 (mt-10) REVERT: X 179 GLN cc_start: 0.8138 (tm-30) cc_final: 0.7869 (tm-30) REVERT: X 208 ARG cc_start: 0.8322 (mtp180) cc_final: 0.8101 (mtp180) REVERT: Y 33 ASN cc_start: 0.9055 (m-40) cc_final: 0.8782 (m-40) REVERT: Y 99 ARG cc_start: 0.8588 (OUTLIER) cc_final: 0.8342 (ttm110) REVERT: Y 156 ARG cc_start: 0.8379 (mmt90) cc_final: 0.8113 (mmt90) REVERT: Z 40 GLN cc_start: 0.8377 (mt0) cc_final: 0.8041 (mt0) REVERT: Z 76 GLN cc_start: 0.8506 (mm-40) cc_final: 0.8303 (mm110) REVERT: Z 102 LYS cc_start: 0.8857 (mttt) cc_final: 0.8281 (ttmm) REVERT: Z 125 SER cc_start: 0.8961 (m) cc_final: 0.8736 (p) REVERT: Z 187 LEU cc_start: 0.9520 (OUTLIER) cc_final: 0.9132 (pp) REVERT: a 28 ASP cc_start: 0.7333 (t0) cc_final: 0.6914 (t0) REVERT: a 33 ASN cc_start: 0.9139 (m-40) cc_final: 0.8842 (m110) REVERT: a 102 LYS cc_start: 0.8671 (mtmt) cc_final: 0.8056 (ttmm) REVERT: b 23 LEU cc_start: 0.8559 (mt) cc_final: 0.8309 (mt) REVERT: b 34 GLU cc_start: 0.7575 (tp30) cc_final: 0.7359 (tp30) REVERT: b 127 ARG cc_start: 0.8171 (mmm-85) cc_final: 0.7821 (mmt-90) REVERT: b 130 ILE cc_start: 0.9295 (mm) cc_final: 0.9074 (mm) REVERT: c 76 GLN cc_start: 0.8475 (mt0) cc_final: 0.8133 (mt0) REVERT: c 101 GLU cc_start: 0.7595 (mt-10) cc_final: 0.7370 (mt-10) REVERT: d 110 GLU cc_start: 0.8153 (pt0) cc_final: 0.7877 (pt0) REVERT: e 33 ASN cc_start: 0.9018 (m-40) cc_final: 0.8665 (m-40) REVERT: e 49 ILE cc_start: 0.8960 (mm) cc_final: 0.8731 (mt) REVERT: e 102 LYS cc_start: 0.8580 (mtmt) cc_final: 0.8158 (ttmm) REVERT: e 156 ARG cc_start: 0.8389 (mmt90) cc_final: 0.7986 (mmt90) REVERT: f 33 ASN cc_start: 0.8941 (m-40) cc_final: 0.8659 (m110) REVERT: f 40 GLN cc_start: 0.8420 (mt0) cc_final: 0.8078 (mt0) REVERT: f 102 LYS cc_start: 0.8869 (mtmm) cc_final: 0.8585 (ttmm) REVERT: f 111 GLN cc_start: 0.9059 (mt0) cc_final: 0.8605 (mt0) REVERT: f 156 ARG cc_start: 0.8221 (mmt90) cc_final: 0.7796 (mmt90) REVERT: f 196 GLN cc_start: 0.8404 (mt0) cc_final: 0.8202 (mt0) REVERT: g 102 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8461 (ttmm) REVERT: g 130 ILE cc_start: 0.9288 (mm) cc_final: 0.9028 (mm) REVERT: h 130 ILE cc_start: 0.9286 (mm) cc_final: 0.9078 (mm) REVERT: i 102 LYS cc_start: 0.8823 (mttt) cc_final: 0.8548 (mtmm) REVERT: i 121 GLU cc_start: 0.7290 (pt0) cc_final: 0.6995 (pt0) REVERT: j 156 ARG cc_start: 0.8248 (mmt90) cc_final: 0.7935 (mmt180) REVERT: k 33 ASN cc_start: 0.9042 (m-40) cc_final: 0.8699 (m-40) REVERT: k 102 LYS cc_start: 0.8667 (mtmt) cc_final: 0.8202 (ttmm) REVERT: l 33 ASN cc_start: 0.9004 (m-40) cc_final: 0.8642 (m110) REVERT: l 56 TYR cc_start: 0.8637 (m-80) cc_final: 0.8019 (m-10) REVERT: l 102 LYS cc_start: 0.8616 (mttt) cc_final: 0.8272 (ttmm) REVERT: l 132 TYR cc_start: 0.8797 (m-80) cc_final: 0.8566 (m-10) REVERT: l 156 ARG cc_start: 0.8221 (mmt90) cc_final: 0.7752 (mmt90) REVERT: m 33 ASN cc_start: 0.9135 (m-40) cc_final: 0.8888 (m110) REVERT: m 196 GLN cc_start: 0.8283 (mt0) cc_final: 0.8046 (mt0) REVERT: n 49 ILE cc_start: 0.8917 (mm) cc_final: 0.8652 (mt) REVERT: o 102 LYS cc_start: 0.8938 (OUTLIER) cc_final: 0.8099 (ttmt) REVERT: p 33 ASN cc_start: 0.9046 (m-40) cc_final: 0.8821 (m-40) REVERT: q 33 ASN cc_start: 0.9054 (m-40) cc_final: 0.8687 (m-40) REVERT: q 102 LYS cc_start: 0.8588 (mtmt) cc_final: 0.8179 (ttmm) REVERT: q 156 ARG cc_start: 0.8340 (mmt90) cc_final: 0.7886 (mmt90) REVERT: r 33 ASN cc_start: 0.9038 (m-40) cc_final: 0.8686 (m110) REVERT: r 40 GLN cc_start: 0.8391 (mt0) cc_final: 0.8066 (mt0) REVERT: r 101 GLU cc_start: 0.7740 (mt-10) cc_final: 0.7484 (mt-10) REVERT: r 102 LYS cc_start: 0.8855 (mtmt) cc_final: 0.8318 (ttmm) REVERT: r 187 LEU cc_start: 0.9541 (OUTLIER) cc_final: 0.9328 (pp) REVERT: r 196 GLN cc_start: 0.8275 (mt0) cc_final: 0.7991 (mt0) REVERT: s 33 ASN cc_start: 0.9164 (m-40) cc_final: 0.8876 (m110) REVERT: s 101 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7629 (mt-10) REVERT: s 132 TYR cc_start: 0.8792 (m-80) cc_final: 0.8424 (m-80) REVERT: s 196 GLN cc_start: 0.8322 (mt0) cc_final: 0.8083 (mt0) REVERT: t 76 GLN cc_start: 0.8430 (mt0) cc_final: 0.8186 (mt0) REVERT: u 56 TYR cc_start: 0.8685 (m-80) cc_final: 0.8413 (m-80) REVERT: u 82 ARG cc_start: 0.8276 (mtp180) cc_final: 0.7997 (ttt180) REVERT: u 102 LYS cc_start: 0.8990 (mtmt) cc_final: 0.8600 (mtmm) REVERT: u 156 ARG cc_start: 0.8286 (mmt90) cc_final: 0.7785 (mmt180) REVERT: v 110 GLU cc_start: 0.8137 (pt0) cc_final: 0.7863 (pt0) outliers start: 244 outliers final: 169 residues processed: 2091 average time/residue: 0.7936 time to fit residues: 2678.1227 Evaluate side-chains 1930 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1754 time to evaluate : 6.275 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 288 SER Chi-restraints excluded: chain A residue 292 THR Chi-restraints excluded: chain A residue 345 SER Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 345 SER Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 274 VAL Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 294 MET Chi-restraints excluded: chain C residue 355 VAL Chi-restraints excluded: chain D residue 288 SER Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 229 ASN Chi-restraints excluded: chain E residue 267 MET Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 294 MET Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 274 VAL Chi-restraints excluded: chain F residue 288 SER Chi-restraints excluded: chain F residue 345 SER Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 274 VAL Chi-restraints excluded: chain G residue 345 SER Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 255 LYS Chi-restraints excluded: chain H residue 288 SER Chi-restraints excluded: chain H residue 345 SER Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 274 VAL Chi-restraints excluded: chain I residue 288 SER Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain I residue 355 VAL Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 355 VAL Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 267 MET Chi-restraints excluded: chain K residue 274 VAL Chi-restraints excluded: chain K residue 288 SER Chi-restraints excluded: chain K residue 345 SER Chi-restraints excluded: chain K residue 355 VAL Chi-restraints excluded: chain L residue 274 VAL Chi-restraints excluded: chain L residue 288 SER Chi-restraints excluded: chain L residue 345 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 274 VAL Chi-restraints excluded: chain M residue 288 SER Chi-restraints excluded: chain M residue 345 SER Chi-restraints excluded: chain M residue 355 VAL Chi-restraints excluded: chain N residue 232 ILE Chi-restraints excluded: chain N residue 274 VAL Chi-restraints excluded: chain N residue 288 SER Chi-restraints excluded: chain N residue 291 ILE Chi-restraints excluded: chain N residue 294 MET Chi-restraints excluded: chain N residue 345 SER Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 274 VAL Chi-restraints excluded: chain O residue 288 SER Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 267 MET Chi-restraints excluded: chain Q residue 274 VAL Chi-restraints excluded: chain Q residue 283 MET Chi-restraints excluded: chain Q residue 288 SER Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain R residue 274 VAL Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 274 VAL Chi-restraints excluded: chain S residue 288 SER Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 255 LYS Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain T residue 288 SER Chi-restraints excluded: chain T residue 345 SER Chi-restraints excluded: chain T residue 355 VAL Chi-restraints excluded: chain U residue 274 VAL Chi-restraints excluded: chain U residue 288 SER Chi-restraints excluded: chain U residue 294 MET Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 328 GLN Chi-restraints excluded: chain V residue 333 ASP Chi-restraints excluded: chain V residue 345 SER Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 229 ASN Chi-restraints excluded: chain W residue 288 SER Chi-restraints excluded: chain W residue 345 SER Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 274 VAL Chi-restraints excluded: chain X residue 294 MET Chi-restraints excluded: chain X residue 355 VAL Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 99 ARG Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 181 ASP Chi-restraints excluded: chain Z residue 181 ASP Chi-restraints excluded: chain Z residue 187 LEU Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 106 TYR Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain b residue 57 SER Chi-restraints excluded: chain b residue 119 THR Chi-restraints excluded: chain b residue 181 ASP Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 131 SER Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 181 ASP Chi-restraints excluded: chain e residue 114 GLU Chi-restraints excluded: chain e residue 125 SER Chi-restraints excluded: chain e residue 181 ASP Chi-restraints excluded: chain f residue 125 SER Chi-restraints excluded: chain f residue 144 LYS Chi-restraints excluded: chain f residue 181 ASP Chi-restraints excluded: chain g residue 57 SER Chi-restraints excluded: chain g residue 102 LYS Chi-restraints excluded: chain g residue 125 SER Chi-restraints excluded: chain g residue 131 SER Chi-restraints excluded: chain h residue 125 SER Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 125 SER Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain j residue 44 ILE Chi-restraints excluded: chain j residue 57 SER Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain k residue 149 SER Chi-restraints excluded: chain l residue 181 ASP Chi-restraints excluded: chain m residue 21 LYS Chi-restraints excluded: chain m residue 44 ILE Chi-restraints excluded: chain m residue 57 SER Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain m residue 125 SER Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 181 ASP Chi-restraints excluded: chain o residue 102 LYS Chi-restraints excluded: chain o residue 125 SER Chi-restraints excluded: chain p residue 57 SER Chi-restraints excluded: chain p residue 125 SER Chi-restraints excluded: chain p residue 146 VAL Chi-restraints excluded: chain p residue 181 ASP Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 125 SER Chi-restraints excluded: chain q residue 181 ASP Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 181 ASP Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain s residue 44 ILE Chi-restraints excluded: chain s residue 57 SER Chi-restraints excluded: chain s residue 125 SER Chi-restraints excluded: chain s residue 131 SER Chi-restraints excluded: chain s residue 181 ASP Chi-restraints excluded: chain t residue 57 SER Chi-restraints excluded: chain t residue 125 SER Chi-restraints excluded: chain t residue 181 ASP Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 125 SER Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain v residue 44 ILE Chi-restraints excluded: chain v residue 57 SER Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 181 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 798 optimal weight: 4.9990 chunk 607 optimal weight: 7.9990 chunk 419 optimal weight: 5.9990 chunk 89 optimal weight: 1.9990 chunk 385 optimal weight: 3.9990 chunk 542 optimal weight: 0.9990 chunk 810 optimal weight: 0.9990 chunk 858 optimal weight: 8.9990 chunk 423 optimal weight: 0.6980 chunk 768 optimal weight: 0.5980 chunk 231 optimal weight: 7.9990 overall best weight: 1.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 ASN ** B 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 341 GLN C 318 ASN D 318 ASN F 318 ASN G 318 ASN H 341 GLN I 318 ASN K 265 ASN K 318 ASN L 265 ASN L 318 ASN M 318 ASN O 185 GLN O 318 ASN P 319 HIS Q 290 ASN Q 318 ASN R 185 GLN S 318 ASN U 318 ASN ** U 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 319 HIS W 318 ASN X 318 ASN Y 40 GLN ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 40 GLN a 76 GLN a 111 GLN ** a 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 196 GLN b 40 GLN b 87 GLN ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 40 GLN ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 40 GLN d 76 GLN ** d 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 196 GLN e 29 GLN e 40 GLN e 43 ASN ** e 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 29 GLN g 40 GLN ** g 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 40 GLN ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 GLN k 43 ASN ** l 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 43 ASN ** m 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 40 GLN ** n 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 40 GLN o 196 GLN p 40 GLN ** p 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 43 ASN ** q 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 29 GLN ** r 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 40 GLN ** s 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 40 GLN ** t 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 GLN ** u 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 40 GLN ** v 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 196 GLN Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8125 moved from start: 0.3352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 74160 Z= 0.183 Angle : 0.517 6.907 100392 Z= 0.269 Chirality : 0.042 0.177 10944 Planarity : 0.003 0.031 13200 Dihedral : 4.522 32.521 10156 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.19 % Favored : 96.81 % Rotamer: Outliers : 2.69 % Allowed : 15.15 % Favored : 82.16 % 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: -1.63 (0.09), residues: 8976 helix: -0.57 (0.09), residues: 3384 sheet: -1.77 (0.10), residues: 2136 loop : -0.87 (0.11), residues: 3456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP K 206 HIS 0.003 0.001 HIS D 249 PHE 0.016 0.001 PHE R 250 TYR 0.019 0.001 TYR K 347 ARG 0.008 0.000 ARG S 254 *********************** 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 2153 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 208 poor density : 1945 time to evaluate : 7.729 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 255 LYS cc_start: 0.8379 (tttp) cc_final: 0.7950 (tptt) REVERT: A 269 LYS cc_start: 0.8457 (tmtt) cc_final: 0.8228 (tptm) REVERT: A 340 ARG cc_start: 0.7493 (mtp-110) cc_final: 0.6966 (ttp80) REVERT: B 208 ARG cc_start: 0.8470 (mtp180) cc_final: 0.8214 (mtp85) REVERT: B 269 LYS cc_start: 0.8582 (tmtt) cc_final: 0.8261 (tptm) REVERT: B 294 MET cc_start: 0.8425 (ptp) cc_final: 0.8191 (mtt) REVERT: C 269 LYS cc_start: 0.8109 (tmtt) cc_final: 0.7858 (tptp) REVERT: D 314 TYR cc_start: 0.8644 (p90) cc_final: 0.8416 (p90) REVERT: D 320 LYS cc_start: 0.7773 (pttm) cc_final: 0.7522 (ptpp) REVERT: E 290 ASN cc_start: 0.8386 (t0) cc_final: 0.8170 (t0) REVERT: E 294 MET cc_start: 0.8097 (OUTLIER) cc_final: 0.7878 (mtp) REVERT: F 179 GLN cc_start: 0.8079 (tm-30) cc_final: 0.7857 (tm-30) REVERT: G 255 LYS cc_start: 0.8267 (tttp) cc_final: 0.7917 (tptt) REVERT: H 208 ARG cc_start: 0.8460 (mtp180) cc_final: 0.8187 (mtp85) REVERT: H 294 MET cc_start: 0.8604 (mtp) cc_final: 0.8394 (mtt) REVERT: H 346 TYR cc_start: 0.9249 (t80) cc_final: 0.9046 (t80) REVERT: H 348 ARG cc_start: 0.8213 (ttm110) cc_final: 0.7976 (ttp80) REVERT: I 290 ASN cc_start: 0.8643 (t0) cc_final: 0.8309 (t0) REVERT: I 328 GLN cc_start: 0.7896 (pt0) cc_final: 0.7690 (tm-30) REVERT: I 340 ARG cc_start: 0.7100 (mtp-110) cc_final: 0.6890 (mtp-110) REVERT: J 238 THR cc_start: 0.9190 (m) cc_final: 0.8828 (p) REVERT: K 271 GLU cc_start: 0.7861 (mp0) cc_final: 0.7636 (mp0) REVERT: K 320 LYS cc_start: 0.7841 (pttm) cc_final: 0.7575 (ptpp) REVERT: L 208 ARG cc_start: 0.8286 (mtp180) cc_final: 0.8078 (mtp180) REVERT: L 255 LYS cc_start: 0.8291 (tttp) cc_final: 0.7597 (tttp) REVERT: L 290 ASN cc_start: 0.8662 (t0) cc_final: 0.8265 (m110) REVERT: M 181 LYS cc_start: 0.7580 (ptpt) cc_final: 0.7365 (pttm) REVERT: M 255 LYS cc_start: 0.8361 (tttp) cc_final: 0.7928 (tptt) REVERT: M 270 LYS cc_start: 0.8475 (tptp) cc_final: 0.8196 (tptp) REVERT: N 208 ARG cc_start: 0.8492 (mtp180) cc_final: 0.8213 (mtp85) REVERT: N 232 ILE cc_start: 0.8942 (OUTLIER) cc_final: 0.8682 (pt) REVERT: N 237 ASP cc_start: 0.7526 (m-30) cc_final: 0.7324 (m-30) REVERT: N 333 ASP cc_start: 0.8190 (m-30) cc_final: 0.7958 (m-30) REVERT: O 218 LYS cc_start: 0.8061 (mppt) cc_final: 0.7687 (mtmm) REVERT: O 269 LYS cc_start: 0.8162 (tmtt) cc_final: 0.7904 (tptp) REVERT: O 282 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8316 (tp) REVERT: O 290 ASN cc_start: 0.8369 (t0) cc_final: 0.8147 (t0) REVERT: O 304 GLU cc_start: 0.8059 (tt0) cc_final: 0.7772 (tp30) REVERT: P 238 THR cc_start: 0.9204 (m) cc_final: 0.8802 (p) REVERT: P 320 LYS cc_start: 0.7668 (pttm) cc_final: 0.7308 (ptpp) REVERT: P 346 TYR cc_start: 0.9250 (t80) cc_final: 0.9014 (t80) REVERT: Q 181 LYS cc_start: 0.7801 (ptpt) cc_final: 0.7537 (pttm) REVERT: Q 225 GLU cc_start: 0.7421 (tt0) cc_final: 0.7134 (tt0) REVERT: Q 269 LYS cc_start: 0.8506 (tmtt) cc_final: 0.7931 (tptp) REVERT: Q 271 GLU cc_start: 0.7953 (mp0) cc_final: 0.7736 (mp0) REVERT: Q 273 GLU cc_start: 0.7083 (pm20) cc_final: 0.6820 (mp0) REVERT: R 208 ARG cc_start: 0.8279 (mtp180) cc_final: 0.8076 (mtp180) REVERT: S 181 LYS cc_start: 0.7673 (ptpt) cc_final: 0.7291 (pttm) REVERT: S 255 LYS cc_start: 0.8435 (tttp) cc_final: 0.8083 (tptt) REVERT: S 340 ARG cc_start: 0.7381 (mtp-110) cc_final: 0.6810 (ttp80) REVERT: T 237 ASP cc_start: 0.7567 (m-30) cc_final: 0.7310 (m-30) REVERT: U 218 LYS cc_start: 0.8193 (mppt) cc_final: 0.7824 (mtmm) REVERT: U 237 ASP cc_start: 0.7275 (m-30) cc_final: 0.6898 (m-30) REVERT: U 269 LYS cc_start: 0.8180 (tmtt) cc_final: 0.7875 (tptp) REVERT: U 290 ASN cc_start: 0.8642 (t0) cc_final: 0.8298 (t0) REVERT: U 340 ARG cc_start: 0.7126 (mtp-110) cc_final: 0.6904 (mtp-110) REVERT: V 238 THR cc_start: 0.9248 (m) cc_final: 0.8904 (p) REVERT: V 290 ASN cc_start: 0.8576 (t0) cc_final: 0.8373 (t0) REVERT: V 304 GLU cc_start: 0.8301 (tt0) cc_final: 0.7972 (tt0) REVERT: V 314 TYR cc_start: 0.8691 (p90) cc_final: 0.8274 (p90) REVERT: W 320 LYS cc_start: 0.7971 (pttm) cc_final: 0.7713 (ptpp) REVERT: X 179 GLN cc_start: 0.8174 (tm-30) cc_final: 0.7843 (tm-30) REVERT: Y 33 ASN cc_start: 0.9121 (m-40) cc_final: 0.8727 (m-40) REVERT: Y 156 ARG cc_start: 0.8338 (mmt90) cc_final: 0.7976 (mmt90) REVERT: Z 30 GLU cc_start: 0.7555 (pt0) cc_final: 0.7352 (pt0) REVERT: Z 40 GLN cc_start: 0.8325 (mt0) cc_final: 0.8005 (mt0) REVERT: Z 56 TYR cc_start: 0.8624 (m-80) cc_final: 0.7842 (m-80) REVERT: Z 102 LYS cc_start: 0.8840 (mttt) cc_final: 0.8267 (ttmm) REVERT: Z 111 GLN cc_start: 0.9012 (mt0) cc_final: 0.8476 (mt0) REVERT: a 84 GLU cc_start: 0.7408 (mm-30) cc_final: 0.7134 (mm-30) REVERT: a 102 LYS cc_start: 0.8661 (mtmt) cc_final: 0.8011 (ttmm) REVERT: a 156 ARG cc_start: 0.8041 (mmt90) cc_final: 0.7745 (mmt180) REVERT: b 34 GLU cc_start: 0.7542 (tp30) cc_final: 0.7333 (tp30) REVERT: b 58 ILE cc_start: 0.8683 (mt) cc_final: 0.8434 (mt) REVERT: b 82 ARG cc_start: 0.8502 (mtp180) cc_final: 0.7921 (ttt180) REVERT: b 130 ILE cc_start: 0.9304 (mm) cc_final: 0.9067 (mm) REVERT: c 76 GLN cc_start: 0.8409 (mt0) cc_final: 0.8170 (mt0) REVERT: c 101 GLU cc_start: 0.7647 (mt-10) cc_final: 0.7445 (mt-10) REVERT: d 110 GLU cc_start: 0.8097 (pt0) cc_final: 0.7802 (pt0) REVERT: e 33 ASN cc_start: 0.9103 (m-40) cc_final: 0.8793 (m-40) REVERT: e 49 ILE cc_start: 0.8657 (mm) cc_final: 0.8420 (mt) REVERT: e 102 LYS cc_start: 0.8694 (mtmt) cc_final: 0.8337 (ttmm) REVERT: e 156 ARG cc_start: 0.8391 (mmt90) cc_final: 0.8043 (mmt90) REVERT: f 40 GLN cc_start: 0.8392 (mt0) cc_final: 0.8059 (mt0) REVERT: f 102 LYS cc_start: 0.8845 (mtmm) cc_final: 0.8602 (ttmm) REVERT: f 111 GLN cc_start: 0.9038 (mt0) cc_final: 0.8558 (mt0) REVERT: f 156 ARG cc_start: 0.8154 (mmt90) cc_final: 0.7709 (mmt90) REVERT: f 187 LEU cc_start: 0.9460 (OUTLIER) cc_final: 0.9230 (pp) REVERT: g 33 ASN cc_start: 0.9125 (m-40) cc_final: 0.8891 (m-40) REVERT: g 102 LYS cc_start: 0.8652 (OUTLIER) cc_final: 0.8372 (ttmm) REVERT: g 130 ILE cc_start: 0.9306 (mm) cc_final: 0.9016 (mm) REVERT: g 177 ASP cc_start: 0.7461 (p0) cc_final: 0.7127 (p0) REVERT: h 130 ILE cc_start: 0.9274 (mm) cc_final: 0.9013 (mm) REVERT: i 82 ARG cc_start: 0.8307 (mtp180) cc_final: 0.7711 (ttt180) REVERT: i 102 LYS cc_start: 0.8820 (mttt) cc_final: 0.8529 (mtmm) REVERT: i 121 GLU cc_start: 0.7216 (pt0) cc_final: 0.6955 (pt0) REVERT: i 175 PHE cc_start: 0.8697 (m-80) cc_final: 0.8397 (m-80) REVERT: j 25 LYS cc_start: 0.8546 (ptpt) cc_final: 0.8341 (ptpt) REVERT: j 110 GLU cc_start: 0.8266 (pt0) cc_final: 0.8019 (pt0) REVERT: k 33 ASN cc_start: 0.9129 (m-40) cc_final: 0.8733 (m-40) REVERT: k 102 LYS cc_start: 0.8599 (mtmt) cc_final: 0.8155 (ttmm) REVERT: k 168 LYS cc_start: 0.9161 (mttt) cc_final: 0.8927 (mtpt) REVERT: l 56 TYR cc_start: 0.8549 (m-80) cc_final: 0.8099 (m-10) REVERT: l 102 LYS cc_start: 0.8652 (mttt) cc_final: 0.8325 (ttmm) REVERT: l 111 GLN cc_start: 0.8878 (mt0) cc_final: 0.8568 (mt0) REVERT: l 156 ARG cc_start: 0.8085 (mmt90) cc_final: 0.7621 (mmt90) REVERT: l 187 LEU cc_start: 0.9503 (OUTLIER) cc_final: 0.9225 (pp) REVERT: m 177 ASP cc_start: 0.7427 (p0) cc_final: 0.7042 (p0) REVERT: m 196 GLN cc_start: 0.8269 (mt0) cc_final: 0.8007 (mt0) REVERT: n 49 ILE cc_start: 0.8911 (mm) cc_final: 0.8675 (mt) REVERT: o 102 LYS cc_start: 0.8947 (OUTLIER) cc_final: 0.8089 (ttmt) REVERT: p 82 ARG cc_start: 0.8503 (mtp180) cc_final: 0.8130 (ttt180) REVERT: q 33 ASN cc_start: 0.9143 (m-40) cc_final: 0.8733 (m-40) REVERT: q 102 LYS cc_start: 0.8583 (mtmt) cc_final: 0.8168 (ttmm) REVERT: q 156 ARG cc_start: 0.8337 (mmt90) cc_final: 0.7889 (mmt90) REVERT: r 40 GLN cc_start: 0.8394 (mt0) cc_final: 0.8037 (mt0) REVERT: r 56 TYR cc_start: 0.8445 (m-80) cc_final: 0.8194 (m-80) REVERT: r 101 GLU cc_start: 0.7705 (mt-10) cc_final: 0.7397 (mt-10) REVERT: r 102 LYS cc_start: 0.8885 (mtmt) cc_final: 0.8339 (ttmm) REVERT: r 187 LEU cc_start: 0.9518 (OUTLIER) cc_final: 0.9285 (pp) REVERT: r 196 GLN cc_start: 0.8208 (mt0) cc_final: 0.7956 (mt0) REVERT: s 101 GLU cc_start: 0.7855 (mt-10) cc_final: 0.7636 (mt-10) REVERT: s 102 LYS cc_start: 0.8628 (ttmm) cc_final: 0.8396 (ttmm) REVERT: s 130 ILE cc_start: 0.8985 (mm) cc_final: 0.8769 (mm) REVERT: s 168 LYS cc_start: 0.9090 (mttt) cc_final: 0.8882 (mttt) REVERT: s 177 ASP cc_start: 0.7488 (p0) cc_final: 0.7256 (p0) REVERT: s 196 GLN cc_start: 0.8274 (mt0) cc_final: 0.8027 (mt0) REVERT: t 58 ILE cc_start: 0.8703 (mt) cc_final: 0.8418 (mt) REVERT: t 76 GLN cc_start: 0.8509 (mt0) cc_final: 0.8168 (mt0) REVERT: t 130 ILE cc_start: 0.9310 (mm) cc_final: 0.9060 (mm) REVERT: u 102 LYS cc_start: 0.8997 (mtmt) cc_final: 0.8599 (mtmm) REVERT: u 156 ARG cc_start: 0.8304 (mmt90) cc_final: 0.7758 (mmt180) REVERT: u 175 PHE cc_start: 0.8669 (m-80) cc_final: 0.8387 (m-80) REVERT: v 110 GLU cc_start: 0.8094 (pt0) cc_final: 0.7823 (pt0) outliers start: 208 outliers final: 147 residues processed: 2062 average time/residue: 0.7752 time to fit residues: 2579.5636 Evaluate side-chains 1940 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 155 poor density : 1785 time to evaluate : 6.141 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 288 SER Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 255 LYS Chi-restraints excluded: chain C residue 274 VAL Chi-restraints excluded: chain C residue 294 MET Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 355 VAL Chi-restraints excluded: chain D residue 229 ASN Chi-restraints excluded: chain D residue 288 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 229 ASN Chi-restraints excluded: chain E residue 274 VAL Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 294 MET Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 288 SER Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 288 SER Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 255 LYS Chi-restraints excluded: chain H residue 288 SER Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 255 LYS Chi-restraints excluded: chain I residue 288 SER Chi-restraints excluded: chain I residue 355 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 288 SER Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 355 VAL Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 288 SER Chi-restraints excluded: chain K residue 355 VAL Chi-restraints excluded: chain L residue 274 VAL Chi-restraints excluded: chain L residue 288 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 274 VAL Chi-restraints excluded: chain M residue 355 VAL Chi-restraints excluded: chain N residue 232 ILE Chi-restraints excluded: chain N residue 274 VAL Chi-restraints excluded: chain N residue 288 SER Chi-restraints excluded: chain N residue 345 SER Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 274 VAL Chi-restraints excluded: chain O residue 282 LEU Chi-restraints excluded: chain O residue 288 SER Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 229 ASN Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 267 MET Chi-restraints excluded: chain Q residue 288 SER Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 345 SER Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 283 MET Chi-restraints excluded: chain S residue 288 SER Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 255 LYS Chi-restraints excluded: chain T residue 288 SER Chi-restraints excluded: chain T residue 355 VAL Chi-restraints excluded: chain U residue 255 LYS Chi-restraints excluded: chain U residue 274 VAL Chi-restraints excluded: chain U residue 288 SER Chi-restraints excluded: chain U residue 294 MET Chi-restraints excluded: chain U residue 345 SER Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 229 ASN Chi-restraints excluded: chain V residue 283 MET Chi-restraints excluded: chain V residue 288 SER Chi-restraints excluded: chain V residue 345 SER Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 229 ASN Chi-restraints excluded: chain W residue 288 SER Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 288 SER Chi-restraints excluded: chain X residue 294 MET Chi-restraints excluded: chain X residue 345 SER Chi-restraints excluded: chain X residue 355 VAL Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 59 THR Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 181 ASP Chi-restraints excluded: chain Z residue 181 ASP Chi-restraints excluded: chain a residue 181 ASP Chi-restraints excluded: chain b residue 119 THR Chi-restraints excluded: chain b residue 181 ASP Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 125 SER Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 76 GLN Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 181 ASP Chi-restraints excluded: chain e residue 59 THR Chi-restraints excluded: chain e residue 114 GLU Chi-restraints excluded: chain e residue 125 SER Chi-restraints excluded: chain f residue 181 ASP Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain g residue 21 LYS Chi-restraints excluded: chain g residue 102 LYS Chi-restraints excluded: chain g residue 125 SER Chi-restraints excluded: chain g residue 181 ASP Chi-restraints excluded: chain h residue 125 SER Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 21 LYS Chi-restraints excluded: chain i residue 36 ILE Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 125 SER Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain j residue 49 ILE Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain k residue 59 THR Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain k residue 149 SER Chi-restraints excluded: chain l residue 181 ASP Chi-restraints excluded: chain l residue 187 LEU Chi-restraints excluded: chain m residue 21 LYS Chi-restraints excluded: chain m residue 57 SER Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain m residue 200 THR Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 148 LEU Chi-restraints excluded: chain n residue 181 ASP Chi-restraints excluded: chain o residue 102 LYS Chi-restraints excluded: chain p residue 125 SER Chi-restraints excluded: chain p residue 181 ASP Chi-restraints excluded: chain q residue 59 THR Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 181 ASP Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 144 LYS Chi-restraints excluded: chain r residue 181 ASP Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain s residue 131 SER Chi-restraints excluded: chain s residue 181 ASP Chi-restraints excluded: chain t residue 104 ARG Chi-restraints excluded: chain t residue 125 SER Chi-restraints excluded: chain t residue 181 ASP Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 125 SER Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 181 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 714 optimal weight: 2.9990 chunk 487 optimal weight: 0.5980 chunk 12 optimal weight: 3.9990 chunk 639 optimal weight: 10.0000 chunk 354 optimal weight: 8.9990 chunk 732 optimal weight: 2.9990 chunk 593 optimal weight: 0.7980 chunk 1 optimal weight: 2.9990 chunk 438 optimal weight: 0.9980 chunk 770 optimal weight: 1.9990 chunk 216 optimal weight: 0.0050 overall best weight: 0.8796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 ASN ** B 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 318 ASN C 328 GLN E 318 ASN F 229 ASN G 290 ASN H 341 GLN I 318 ASN K 265 ASN K 318 ASN ** L 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 265 ASN M 318 ASN O 318 ASN O 328 GLN Q 290 ASN R 318 ASN S 318 ASN U 318 ASN ** U 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 318 ASN Y 40 GLN ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 182 ASN ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 196 GLN b 40 GLN b 87 GLN ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 40 GLN ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 196 GLN e 40 GLN e 43 ASN ** e 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 196 GLN ** f 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 29 GLN ** g 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 196 GLN h 40 GLN ** h 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 40 GLN j 40 GLN ** j 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 29 GLN k 40 GLN k 43 ASN ** l 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 43 ASN ** m 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 40 GLN ** n 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 40 GLN p 76 GLN ** p 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 40 GLN q 43 ASN q 163 GLN r 29 GLN ** r 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 76 GLN ** s 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 29 GLN t 40 GLN t 118 GLN ** t 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 GLN ** u 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8112 moved from start: 0.3555 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= 0.169 Angle : 0.502 7.635 100392 Z= 0.261 Chirality : 0.042 0.166 10944 Planarity : 0.003 0.028 13200 Dihedral : 4.321 30.142 10156 Min Nonbonded Distance : 2.480 Molprobity Statistics. All-atom Clashscore : 8.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 2.86 % Allowed : 15.62 % Favored : 81.52 % 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: -1.29 (0.09), residues: 8976 helix: -0.18 (0.09), residues: 3360 sheet: -1.56 (0.10), residues: 2160 loop : -0.81 (0.11), residues: 3456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP K 206 HIS 0.003 0.001 HIS X 249 PHE 0.015 0.001 PHE R 250 TYR 0.022 0.001 TYR J 314 ARG 0.005 0.000 ARG O 221 *********************** 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 2176 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 1955 time to evaluate : 6.227 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 340 ARG cc_start: 0.7404 (mtp-110) cc_final: 0.6940 (ttp80) REVERT: B 208 ARG cc_start: 0.8473 (mtp180) cc_final: 0.8181 (mtp85) REVERT: B 269 LYS cc_start: 0.8547 (tmtt) cc_final: 0.8197 (tptm) REVERT: D 320 LYS cc_start: 0.7741 (pttm) cc_final: 0.7448 (ptpp) REVERT: E 290 ASN cc_start: 0.8421 (t0) cc_final: 0.8169 (t0) REVERT: F 179 GLN cc_start: 0.8147 (tm-30) cc_final: 0.7830 (tm-30) REVERT: G 255 LYS cc_start: 0.8341 (tttp) cc_final: 0.7932 (tptt) REVERT: G 270 LYS cc_start: 0.8292 (tptp) cc_final: 0.8022 (tptp) REVERT: H 208 ARG cc_start: 0.8470 (mtp180) cc_final: 0.8191 (mtp85) REVERT: I 290 ASN cc_start: 0.8632 (t0) cc_final: 0.8302 (t0) REVERT: J 238 THR cc_start: 0.9142 (m) cc_final: 0.8800 (p) REVERT: K 237 ASP cc_start: 0.7557 (m-30) cc_final: 0.7213 (m-30) REVERT: L 179 GLN cc_start: 0.8029 (tm-30) cc_final: 0.7589 (tm-30) REVERT: L 208 ARG cc_start: 0.8291 (mtp180) cc_final: 0.8046 (mtp180) REVERT: L 229 ASN cc_start: 0.8845 (OUTLIER) cc_final: 0.8241 (m-40) REVERT: M 270 LYS cc_start: 0.8444 (tptp) cc_final: 0.8165 (tptp) REVERT: M 340 ARG cc_start: 0.7393 (mtp-110) cc_final: 0.6854 (ttp80) REVERT: N 208 ARG cc_start: 0.8514 (mtp180) cc_final: 0.8226 (mtp85) REVERT: N 232 ILE cc_start: 0.8899 (OUTLIER) cc_final: 0.8663 (pt) REVERT: N 237 ASP cc_start: 0.7592 (m-30) cc_final: 0.7355 (m-30) REVERT: N 294 MET cc_start: 0.8553 (mtp) cc_final: 0.8325 (mtt) REVERT: N 298 THR cc_start: 0.8356 (t) cc_final: 0.8155 (p) REVERT: O 218 LYS cc_start: 0.8050 (mppt) cc_final: 0.7701 (mtmm) REVERT: O 282 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8318 (tp) REVERT: O 361 LEU cc_start: 0.9054 (tp) cc_final: 0.8801 (tp) REVERT: P 238 THR cc_start: 0.9156 (m) cc_final: 0.8788 (p) REVERT: P 290 ASN cc_start: 0.8569 (t0) cc_final: 0.8317 (t0) REVERT: P 320 LYS cc_start: 0.7795 (pttm) cc_final: 0.7467 (ptpp) REVERT: P 346 TYR cc_start: 0.9236 (t80) cc_final: 0.8990 (t80) REVERT: Q 225 GLU cc_start: 0.7479 (tt0) cc_final: 0.7270 (tt0) REVERT: Q 269 LYS cc_start: 0.8348 (tmtt) cc_final: 0.8095 (tptp) REVERT: Q 320 LYS cc_start: 0.7843 (pttm) cc_final: 0.7613 (ptpp) REVERT: R 208 ARG cc_start: 0.8281 (mtp180) cc_final: 0.8070 (mtp180) REVERT: S 255 LYS cc_start: 0.8399 (tttp) cc_final: 0.8003 (tptt) REVERT: S 283 MET cc_start: 0.8568 (OUTLIER) cc_final: 0.8115 (mtm) REVERT: S 304 GLU cc_start: 0.8533 (tp30) cc_final: 0.8292 (tp30) REVERT: S 340 ARG cc_start: 0.7410 (mtp-110) cc_final: 0.6913 (ttp80) REVERT: T 294 MET cc_start: 0.8524 (ptp) cc_final: 0.8185 (mtt) REVERT: T 298 THR cc_start: 0.8487 (t) cc_final: 0.8196 (p) REVERT: T 333 ASP cc_start: 0.8326 (m-30) cc_final: 0.7652 (m-30) REVERT: U 218 LYS cc_start: 0.8202 (mppt) cc_final: 0.7819 (mtmm) REVERT: U 290 ASN cc_start: 0.8629 (t0) cc_final: 0.8283 (t0) REVERT: U 361 LEU cc_start: 0.9055 (tp) cc_final: 0.8831 (tp) REVERT: V 238 THR cc_start: 0.9191 (m) cc_final: 0.8905 (p) REVERT: V 290 ASN cc_start: 0.8569 (t0) cc_final: 0.8337 (t0) REVERT: V 304 GLU cc_start: 0.8342 (tt0) cc_final: 0.8002 (tt0) REVERT: V 314 TYR cc_start: 0.8674 (p90) cc_final: 0.8335 (p90) REVERT: V 333 ASP cc_start: 0.7980 (OUTLIER) cc_final: 0.7573 (m-30) REVERT: X 179 GLN cc_start: 0.8144 (tm-30) cc_final: 0.7824 (tm-30) REVERT: X 237 ASP cc_start: 0.7621 (m-30) cc_final: 0.7153 (m-30) REVERT: Y 33 ASN cc_start: 0.9120 (m-40) cc_final: 0.8710 (m-40) REVERT: Y 156 ARG cc_start: 0.8313 (mmt90) cc_final: 0.7990 (mmt90) REVERT: Y 168 LYS cc_start: 0.9078 (mttt) cc_final: 0.8783 (mtpt) REVERT: Z 40 GLN cc_start: 0.8392 (mt0) cc_final: 0.8046 (mt0) REVERT: Z 56 TYR cc_start: 0.8582 (m-80) cc_final: 0.7908 (m-80) REVERT: Z 102 LYS cc_start: 0.8833 (mttt) cc_final: 0.8302 (ttmm) REVERT: Z 111 GLN cc_start: 0.8982 (mt0) cc_final: 0.8513 (mt0) REVERT: Z 156 ARG cc_start: 0.7919 (mmt90) cc_final: 0.7397 (mmt180) REVERT: a 84 GLU cc_start: 0.7435 (mm-30) cc_final: 0.7127 (mm-30) REVERT: b 58 ILE cc_start: 0.8664 (mt) cc_final: 0.8410 (mt) REVERT: b 130 ILE cc_start: 0.9275 (mm) cc_final: 0.9047 (mm) REVERT: c 76 GLN cc_start: 0.8416 (mt0) cc_final: 0.8177 (mt0) REVERT: c 82 ARG cc_start: 0.8347 (mtp180) cc_final: 0.8003 (mtp180) REVERT: c 101 GLU cc_start: 0.7667 (mt-10) cc_final: 0.7435 (mt-10) REVERT: e 33 ASN cc_start: 0.9102 (m-40) cc_final: 0.8720 (m-40) REVERT: e 49 ILE cc_start: 0.8555 (mm) cc_final: 0.8319 (mt) REVERT: e 82 ARG cc_start: 0.8021 (mtp180) cc_final: 0.7564 (ttt180) REVERT: e 102 LYS cc_start: 0.8793 (mtmt) cc_final: 0.8340 (ttmm) REVERT: e 112 ARG cc_start: 0.8795 (ttt-90) cc_final: 0.8460 (ttt-90) REVERT: e 156 ARG cc_start: 0.8361 (mmt90) cc_final: 0.8026 (mmt90) REVERT: e 196 GLN cc_start: 0.8256 (mt0) cc_final: 0.8054 (mt0) REVERT: f 40 GLN cc_start: 0.8458 (mt0) cc_final: 0.8127 (mt0) REVERT: f 56 TYR cc_start: 0.8743 (m-80) cc_final: 0.8268 (m-10) REVERT: f 102 LYS cc_start: 0.8845 (mtmm) cc_final: 0.8589 (ttmm) REVERT: f 111 GLN cc_start: 0.9024 (mt0) cc_final: 0.8533 (mt0) REVERT: f 156 ARG cc_start: 0.8097 (mmt90) cc_final: 0.7682 (mmt90) REVERT: g 102 LYS cc_start: 0.8539 (ttmp) cc_final: 0.8324 (ttmm) REVERT: g 130 ILE cc_start: 0.9365 (mm) cc_final: 0.9040 (mm) REVERT: g 177 ASP cc_start: 0.7448 (p0) cc_final: 0.7127 (p0) REVERT: h 130 ILE cc_start: 0.9269 (mm) cc_final: 0.9008 (mt) REVERT: h 184 SER cc_start: 0.8777 (p) cc_final: 0.8366 (p) REVERT: i 82 ARG cc_start: 0.8306 (mtp180) cc_final: 0.7710 (ttt180) REVERT: i 102 LYS cc_start: 0.8817 (mttt) cc_final: 0.8507 (mtmm) REVERT: i 121 GLU cc_start: 0.7198 (pt0) cc_final: 0.6940 (pt0) REVERT: i 175 PHE cc_start: 0.8718 (m-80) cc_final: 0.8389 (m-80) REVERT: j 25 LYS cc_start: 0.8526 (ptpt) cc_final: 0.8316 (ptpt) REVERT: j 56 TYR cc_start: 0.8444 (m-80) cc_final: 0.8101 (m-80) REVERT: k 33 ASN cc_start: 0.9128 (m-40) cc_final: 0.8749 (m-40) REVERT: k 102 LYS cc_start: 0.8614 (mtmt) cc_final: 0.8171 (ttmm) REVERT: l 56 TYR cc_start: 0.8518 (m-80) cc_final: 0.8025 (m-10) REVERT: l 102 LYS cc_start: 0.8656 (mttt) cc_final: 0.8342 (ttmm) REVERT: l 111 GLN cc_start: 0.8863 (mt0) cc_final: 0.8523 (mt0) REVERT: l 156 ARG cc_start: 0.8111 (mmt90) cc_final: 0.7690 (mmt90) REVERT: l 187 LEU cc_start: 0.9511 (OUTLIER) cc_final: 0.9248 (pp) REVERT: m 82 ARG cc_start: 0.8377 (mtp180) cc_final: 0.8136 (mtp180) REVERT: m 196 GLN cc_start: 0.8187 (mt0) cc_final: 0.7904 (mt0) REVERT: n 49 ILE cc_start: 0.8779 (mm) cc_final: 0.8553 (mt) REVERT: n 76 GLN cc_start: 0.8539 (mm-40) cc_final: 0.8238 (mt0) REVERT: n 99 ARG cc_start: 0.8713 (ttm110) cc_final: 0.8465 (ttm110) REVERT: o 102 LYS cc_start: 0.8968 (OUTLIER) cc_final: 0.8098 (ttmt) REVERT: o 114 GLU cc_start: 0.7954 (pt0) cc_final: 0.7729 (tt0) REVERT: o 175 PHE cc_start: 0.8608 (m-80) cc_final: 0.8291 (m-80) REVERT: p 56 TYR cc_start: 0.8436 (m-80) cc_final: 0.8015 (m-80) REVERT: q 33 ASN cc_start: 0.9140 (m-40) cc_final: 0.8731 (m-40) REVERT: q 82 ARG cc_start: 0.8166 (mtp180) cc_final: 0.7683 (ttt180) REVERT: q 102 LYS cc_start: 0.8572 (mtmt) cc_final: 0.8159 (ttmm) REVERT: q 156 ARG cc_start: 0.8411 (mmt90) cc_final: 0.8045 (mmt90) REVERT: r 40 GLN cc_start: 0.8360 (mt0) cc_final: 0.8017 (mt0) REVERT: r 49 ILE cc_start: 0.8804 (mm) cc_final: 0.8536 (mt) REVERT: r 56 TYR cc_start: 0.8432 (m-80) cc_final: 0.8053 (m-80) REVERT: r 101 GLU cc_start: 0.7662 (mt-10) cc_final: 0.7436 (mt-10) REVERT: r 102 LYS cc_start: 0.8928 (mtmt) cc_final: 0.8395 (ttmm) REVERT: r 187 LEU cc_start: 0.9478 (OUTLIER) cc_final: 0.9271 (pp) REVERT: s 33 ASN cc_start: 0.9036 (m-40) cc_final: 0.8822 (m110) REVERT: s 34 GLU cc_start: 0.7657 (tp30) cc_final: 0.7431 (tp30) REVERT: s 102 LYS cc_start: 0.8618 (ttmm) cc_final: 0.8386 (ttmm) REVERT: s 177 ASP cc_start: 0.7455 (p0) cc_final: 0.7243 (p0) REVERT: s 196 GLN cc_start: 0.8234 (mt0) cc_final: 0.7971 (mt0) REVERT: t 58 ILE cc_start: 0.8680 (mt) cc_final: 0.8397 (mt) REVERT: t 130 ILE cc_start: 0.9287 (mm) cc_final: 0.9084 (mm) REVERT: u 82 ARG cc_start: 0.8081 (ttt180) cc_final: 0.7650 (ttt180) REVERT: u 102 LYS cc_start: 0.8997 (mtmt) cc_final: 0.8604 (mtmm) REVERT: u 114 GLU cc_start: 0.7991 (OUTLIER) cc_final: 0.7535 (tt0) REVERT: u 156 ARG cc_start: 0.8305 (mmt90) cc_final: 0.7782 (mmt180) REVERT: u 175 PHE cc_start: 0.8640 (m-80) cc_final: 0.8375 (m-80) REVERT: v 82 ARG cc_start: 0.8456 (mtp180) cc_final: 0.8147 (ttt180) REVERT: v 110 GLU cc_start: 0.8045 (pt0) cc_final: 0.7823 (pt0) outliers start: 221 outliers final: 160 residues processed: 2086 average time/residue: 0.7764 time to fit residues: 2615.4824 Evaluate side-chains 2010 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 1841 time to evaluate : 6.186 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 288 SER Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 255 LYS Chi-restraints excluded: chain C residue 294 MET Chi-restraints excluded: chain C residue 328 GLN Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 355 VAL Chi-restraints excluded: chain D residue 229 ASN Chi-restraints excluded: chain D residue 288 SER Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 229 ASN Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 288 SER Chi-restraints excluded: chain F residue 345 SER Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 274 VAL Chi-restraints excluded: chain G residue 288 SER Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 255 LYS Chi-restraints excluded: chain H residue 288 SER Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 345 SER Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 255 LYS Chi-restraints excluded: chain I residue 274 VAL Chi-restraints excluded: chain I residue 288 SER Chi-restraints excluded: chain I residue 334 VAL Chi-restraints excluded: chain I residue 355 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 288 SER Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 355 VAL Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 288 SER Chi-restraints excluded: chain K residue 355 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 274 VAL Chi-restraints excluded: chain L residue 288 SER Chi-restraints excluded: chain L residue 294 MET Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 288 SER Chi-restraints excluded: chain M residue 355 VAL Chi-restraints excluded: chain N residue 181 LYS Chi-restraints excluded: chain N residue 232 ILE Chi-restraints excluded: chain N residue 288 SER Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 267 MET Chi-restraints excluded: chain O residue 274 VAL Chi-restraints excluded: chain O residue 282 LEU Chi-restraints excluded: chain O residue 288 SER Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 229 ASN Chi-restraints excluded: chain P residue 308 LYS Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 274 VAL Chi-restraints excluded: chain Q residue 283 MET Chi-restraints excluded: chain Q residue 288 SER Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 294 MET Chi-restraints excluded: chain R residue 345 SER Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 283 MET Chi-restraints excluded: chain S residue 288 SER Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 181 LYS Chi-restraints excluded: chain T residue 255 LYS Chi-restraints excluded: chain T residue 288 SER Chi-restraints excluded: chain T residue 334 VAL Chi-restraints excluded: chain T residue 355 VAL Chi-restraints excluded: chain U residue 255 LYS Chi-restraints excluded: chain U residue 274 VAL Chi-restraints excluded: chain U residue 288 SER Chi-restraints excluded: chain U residue 294 MET Chi-restraints excluded: chain U residue 334 VAL Chi-restraints excluded: chain U residue 345 SER Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 229 ASN Chi-restraints excluded: chain V residue 288 SER Chi-restraints excluded: chain V residue 333 ASP Chi-restraints excluded: chain V residue 345 SER Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 229 ASN Chi-restraints excluded: chain W residue 267 MET Chi-restraints excluded: chain W residue 345 SER Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 274 VAL Chi-restraints excluded: chain X residue 294 MET Chi-restraints excluded: chain X residue 345 SER Chi-restraints excluded: chain X residue 355 VAL Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 181 ASP Chi-restraints excluded: chain Z residue 181 ASP Chi-restraints excluded: chain a residue 181 ASP Chi-restraints excluded: chain b residue 119 THR Chi-restraints excluded: chain b residue 125 SER Chi-restraints excluded: chain b residue 181 ASP Chi-restraints excluded: chain c residue 21 LYS Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 181 ASP Chi-restraints excluded: chain e residue 114 GLU Chi-restraints excluded: chain e residue 125 SER Chi-restraints excluded: chain e residue 181 ASP Chi-restraints excluded: chain f residue 181 ASP Chi-restraints excluded: chain g residue 21 LYS Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 21 LYS Chi-restraints excluded: chain i residue 36 ILE Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain j residue 49 ILE Chi-restraints excluded: chain j residue 130 ILE Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain k residue 149 SER Chi-restraints excluded: chain k residue 181 ASP Chi-restraints excluded: chain l residue 181 ASP Chi-restraints excluded: chain l residue 187 LEU Chi-restraints excluded: chain m residue 21 LYS Chi-restraints excluded: chain m residue 43 ASN Chi-restraints excluded: chain m residue 57 SER Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain m residue 200 THR Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 181 ASP Chi-restraints excluded: chain o residue 21 LYS Chi-restraints excluded: chain o residue 102 LYS Chi-restraints excluded: chain o residue 130 ILE Chi-restraints excluded: chain o residue 148 LEU Chi-restraints excluded: chain p residue 76 GLN Chi-restraints excluded: chain p residue 146 VAL Chi-restraints excluded: chain p residue 181 ASP Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 181 ASP Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 144 LYS Chi-restraints excluded: chain r residue 181 ASP Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain s residue 21 LYS Chi-restraints excluded: chain s residue 49 ILE Chi-restraints excluded: chain s residue 57 SER Chi-restraints excluded: chain s residue 181 ASP Chi-restraints excluded: chain t residue 57 SER Chi-restraints excluded: chain t residue 104 ARG Chi-restraints excluded: chain t residue 125 SER Chi-restraints excluded: chain t residue 181 ASP Chi-restraints excluded: chain u residue 36 ILE Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 125 SER Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 148 LEU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 181 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 288 optimal weight: 6.9990 chunk 772 optimal weight: 2.9990 chunk 169 optimal weight: 0.7980 chunk 503 optimal weight: 3.9990 chunk 211 optimal weight: 5.9990 chunk 859 optimal weight: 9.9990 chunk 713 optimal weight: 2.9990 chunk 397 optimal weight: 0.8980 chunk 71 optimal weight: 8.9990 chunk 284 optimal weight: 0.7980 chunk 451 optimal weight: 0.0050 overall best weight: 1.0996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 ASN B 341 GLN C 328 GLN E 318 ASN F 229 ASN F 328 GLN G 328 GLN I 318 ASN K 318 ASN ** L 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 265 ASN L 328 GLN M 318 ASN O 318 ASN O 328 GLN Q 290 ASN Q 318 ASN R 318 ASN U 318 ASN W 318 ASN X 328 GLN Y 40 GLN ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 196 GLN a 40 GLN b 40 GLN ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 40 GLN ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 29 GLN ** d 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 196 GLN e 40 GLN e 43 ASN ** e 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 196 GLN ** g 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 40 GLN ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 GLN i 40 GLN i 43 ASN i 196 GLN k 40 GLN k 43 ASN ** l 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 43 ASN ** m 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 40 GLN ** n 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 40 GLN ** p 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 40 GLN q 43 ASN q 196 GLN ** r 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 76 GLN ** s 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 29 GLN t 40 GLN ** t 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 GLN u 40 GLN ** u 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8119 moved from start: 0.3693 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 74160 Z= 0.184 Angle : 0.506 6.190 100392 Z= 0.263 Chirality : 0.042 0.164 10944 Planarity : 0.003 0.048 13200 Dihedral : 4.241 21.814 10152 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.81 % Favored : 97.19 % Rotamer: Outliers : 2.80 % Allowed : 16.39 % Favored : 80.81 % 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: -1.07 (0.09), residues: 8976 helix: -0.02 (0.09), residues: 3408 sheet: -1.37 (0.11), residues: 2112 loop : -0.74 (0.11), residues: 3456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP K 206 HIS 0.009 0.001 HIS m 42 PHE 0.016 0.001 PHE F 250 TYR 0.020 0.001 TYR J 314 ARG 0.005 0.000 ARG O 221 *********************** 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 2133 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 1917 time to evaluate : 6.249 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 340 ARG cc_start: 0.7399 (mtp-110) cc_final: 0.7002 (ttp80) REVERT: B 195 TYR cc_start: 0.8578 (m-80) cc_final: 0.8207 (m-80) REVERT: B 208 ARG cc_start: 0.8481 (mtp180) cc_final: 0.8208 (mtp85) REVERT: B 269 LYS cc_start: 0.8486 (tmtt) cc_final: 0.8219 (tptm) REVERT: D 320 LYS cc_start: 0.7814 (pttm) cc_final: 0.7482 (ptpp) REVERT: E 290 ASN cc_start: 0.8396 (t0) cc_final: 0.8151 (t0) REVERT: F 179 GLN cc_start: 0.8158 (tm-30) cc_final: 0.7866 (tm-30) REVERT: G 255 LYS cc_start: 0.8289 (tttp) cc_final: 0.7943 (tptt) REVERT: H 208 ARG cc_start: 0.8478 (mtp180) cc_final: 0.8202 (mtp85) REVERT: H 228 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7383 (tp30) REVERT: I 290 ASN cc_start: 0.8622 (t0) cc_final: 0.8294 (t0) REVERT: J 238 THR cc_start: 0.9146 (m) cc_final: 0.8783 (p) REVERT: K 237 ASP cc_start: 0.7570 (m-30) cc_final: 0.7305 (m-30) REVERT: L 208 ARG cc_start: 0.8283 (mtp180) cc_final: 0.8049 (mtp180) REVERT: L 229 ASN cc_start: 0.8838 (OUTLIER) cc_final: 0.8230 (m-40) REVERT: M 255 LYS cc_start: 0.8374 (tttp) cc_final: 0.8044 (tptt) REVERT: M 270 LYS cc_start: 0.8493 (tptp) cc_final: 0.8178 (tptp) REVERT: M 340 ARG cc_start: 0.7389 (mtp-110) cc_final: 0.6857 (ttp80) REVERT: N 208 ARG cc_start: 0.8501 (mtp180) cc_final: 0.8206 (mtp85) REVERT: N 229 ASN cc_start: 0.8888 (OUTLIER) cc_final: 0.8628 (m-40) REVERT: N 237 ASP cc_start: 0.7585 (m-30) cc_final: 0.7352 (m-30) REVERT: N 294 MET cc_start: 0.8580 (mtp) cc_final: 0.8327 (mtt) REVERT: O 218 LYS cc_start: 0.8116 (mppt) cc_final: 0.7772 (mtmm) REVERT: O 361 LEU cc_start: 0.9071 (tp) cc_final: 0.8858 (tp) REVERT: P 238 THR cc_start: 0.9159 (m) cc_final: 0.8772 (p) REVERT: P 290 ASN cc_start: 0.8537 (t0) cc_final: 0.8269 (t0) REVERT: P 304 GLU cc_start: 0.8541 (tp30) cc_final: 0.8168 (tp30) REVERT: P 320 LYS cc_start: 0.7727 (pttm) cc_final: 0.7385 (ptpp) REVERT: P 341 GLN cc_start: 0.8572 (mt0) cc_final: 0.8327 (mt0) REVERT: Q 218 LYS cc_start: 0.8148 (mppt) cc_final: 0.7698 (mtmm) REVERT: Q 225 GLU cc_start: 0.7501 (tt0) cc_final: 0.7223 (tt0) REVERT: Q 269 LYS cc_start: 0.8185 (tmtt) cc_final: 0.7609 (tptp) REVERT: Q 273 GLU cc_start: 0.7209 (OUTLIER) cc_final: 0.6918 (mp0) REVERT: Q 304 GLU cc_start: 0.8506 (OUTLIER) cc_final: 0.7656 (tp30) REVERT: S 255 LYS cc_start: 0.8303 (tttp) cc_final: 0.7875 (tptt) REVERT: S 283 MET cc_start: 0.8567 (OUTLIER) cc_final: 0.8136 (mtm) REVERT: S 340 ARG cc_start: 0.7429 (mtp-110) cc_final: 0.6946 (ttp80) REVERT: T 237 ASP cc_start: 0.7159 (m-30) cc_final: 0.6955 (m-30) REVERT: T 298 THR cc_start: 0.8513 (OUTLIER) cc_final: 0.8168 (p) REVERT: U 218 LYS cc_start: 0.8204 (mppt) cc_final: 0.7850 (mtmm) REVERT: U 290 ASN cc_start: 0.8632 (t0) cc_final: 0.8276 (t0) REVERT: U 361 LEU cc_start: 0.9054 (tp) cc_final: 0.8812 (tp) REVERT: V 238 THR cc_start: 0.9186 (m) cc_final: 0.8900 (p) REVERT: V 255 LYS cc_start: 0.8348 (tttp) cc_final: 0.8120 (tttp) REVERT: V 290 ASN cc_start: 0.8571 (t0) cc_final: 0.8371 (t0) REVERT: V 304 GLU cc_start: 0.8338 (tt0) cc_final: 0.8057 (tt0) REVERT: V 314 TYR cc_start: 0.8678 (p90) cc_final: 0.8360 (p90) REVERT: X 179 GLN cc_start: 0.8140 (tm-30) cc_final: 0.7839 (tm-30) REVERT: X 229 ASN cc_start: 0.8857 (OUTLIER) cc_final: 0.8233 (m-40) REVERT: X 237 ASP cc_start: 0.7652 (m-30) cc_final: 0.7157 (m-30) REVERT: Y 33 ASN cc_start: 0.9169 (m-40) cc_final: 0.8731 (m-40) REVERT: Y 82 ARG cc_start: 0.8111 (mtp180) cc_final: 0.7733 (ttt180) REVERT: Y 156 ARG cc_start: 0.8320 (mmt90) cc_final: 0.8079 (mmt90) REVERT: Z 40 GLN cc_start: 0.8437 (mt0) cc_final: 0.8107 (mt0) REVERT: Z 56 TYR cc_start: 0.8585 (m-80) cc_final: 0.7906 (m-80) REVERT: Z 102 LYS cc_start: 0.8844 (mttt) cc_final: 0.8316 (ttmm) REVERT: Z 111 GLN cc_start: 0.8985 (mt0) cc_final: 0.8711 (mt0) REVERT: b 58 ILE cc_start: 0.8640 (mt) cc_final: 0.8387 (mt) REVERT: c 101 GLU cc_start: 0.7672 (mt-10) cc_final: 0.7451 (mt-10) REVERT: e 33 ASN cc_start: 0.9155 (m-40) cc_final: 0.8773 (m-40) REVERT: e 49 ILE cc_start: 0.8663 (mm) cc_final: 0.8428 (mt) REVERT: e 76 GLN cc_start: 0.8532 (mt0) cc_final: 0.8219 (mm-40) REVERT: e 82 ARG cc_start: 0.8147 (mtp180) cc_final: 0.7783 (ttt180) REVERT: e 102 LYS cc_start: 0.8744 (mtmt) cc_final: 0.8289 (ttmm) REVERT: e 156 ARG cc_start: 0.8363 (mmt90) cc_final: 0.7997 (mmt90) REVERT: f 40 GLN cc_start: 0.8475 (mt0) cc_final: 0.8144 (mt0) REVERT: f 56 TYR cc_start: 0.8678 (m-80) cc_final: 0.8084 (m-10) REVERT: f 102 LYS cc_start: 0.8855 (mtmm) cc_final: 0.8629 (ttmm) REVERT: f 156 ARG cc_start: 0.8111 (mmt90) cc_final: 0.7763 (mmt90) REVERT: g 102 LYS cc_start: 0.8540 (ttmp) cc_final: 0.8319 (ttmm) REVERT: g 132 TYR cc_start: 0.8800 (m-80) cc_final: 0.8498 (m-80) REVERT: h 130 ILE cc_start: 0.9207 (mm) cc_final: 0.8984 (mm) REVERT: i 99 ARG cc_start: 0.8734 (ttm110) cc_final: 0.8298 (ttm110) REVERT: i 102 LYS cc_start: 0.8798 (mttt) cc_final: 0.8505 (mtmm) REVERT: i 121 GLU cc_start: 0.7195 (pt0) cc_final: 0.6937 (pt0) REVERT: i 175 PHE cc_start: 0.8726 (m-80) cc_final: 0.8392 (m-80) REVERT: j 25 LYS cc_start: 0.8531 (ptpt) cc_final: 0.8314 (ptpt) REVERT: j 56 TYR cc_start: 0.8474 (m-80) cc_final: 0.8080 (m-80) REVERT: j 132 TYR cc_start: 0.8722 (m-80) cc_final: 0.8439 (m-80) REVERT: k 33 ASN cc_start: 0.9154 (m-40) cc_final: 0.8765 (m-40) REVERT: k 82 ARG cc_start: 0.8060 (mtp180) cc_final: 0.7717 (ttt180) REVERT: k 102 LYS cc_start: 0.8602 (mtmt) cc_final: 0.8174 (ttmm) REVERT: l 56 TYR cc_start: 0.8510 (m-80) cc_final: 0.8006 (m-10) REVERT: l 82 ARG cc_start: 0.8278 (ttt180) cc_final: 0.7941 (ttt180) REVERT: l 102 LYS cc_start: 0.8653 (mttt) cc_final: 0.8313 (ttmm) REVERT: l 111 GLN cc_start: 0.8820 (mt0) cc_final: 0.8453 (mt0) REVERT: l 156 ARG cc_start: 0.8100 (mmt90) cc_final: 0.7689 (mmt90) REVERT: l 187 LEU cc_start: 0.9505 (OUTLIER) cc_final: 0.9235 (pp) REVERT: m 82 ARG cc_start: 0.8390 (mtp180) cc_final: 0.8169 (mtp180) REVERT: m 177 ASP cc_start: 0.7528 (p0) cc_final: 0.7168 (p0) REVERT: m 196 GLN cc_start: 0.8225 (mt0) cc_final: 0.7936 (mt0) REVERT: n 49 ILE cc_start: 0.8798 (mm) cc_final: 0.8553 (mt) REVERT: n 99 ARG cc_start: 0.8744 (ttm110) cc_final: 0.8495 (ttm110) REVERT: n 175 PHE cc_start: 0.8676 (m-80) cc_final: 0.8388 (m-80) REVERT: o 102 LYS cc_start: 0.8990 (OUTLIER) cc_final: 0.8102 (ttmt) REVERT: o 156 ARG cc_start: 0.8100 (mmt90) cc_final: 0.7862 (mmt90) REVERT: o 175 PHE cc_start: 0.8615 (m-80) cc_final: 0.8268 (m-80) REVERT: p 56 TYR cc_start: 0.8443 (m-80) cc_final: 0.7976 (m-80) REVERT: p 82 ARG cc_start: 0.8407 (ttt180) cc_final: 0.8073 (ttt180) REVERT: q 33 ASN cc_start: 0.9188 (m-40) cc_final: 0.8766 (m-40) REVERT: q 82 ARG cc_start: 0.8243 (mtp180) cc_final: 0.7861 (ttt180) REVERT: q 102 LYS cc_start: 0.8567 (mtmt) cc_final: 0.8143 (ttmm) REVERT: q 156 ARG cc_start: 0.8414 (mmt90) cc_final: 0.7983 (mmt90) REVERT: r 40 GLN cc_start: 0.8369 (mt0) cc_final: 0.8023 (mt0) REVERT: r 49 ILE cc_start: 0.8844 (mm) cc_final: 0.8565 (mt) REVERT: r 56 TYR cc_start: 0.8436 (m-80) cc_final: 0.8156 (m-80) REVERT: r 101 GLU cc_start: 0.7666 (mt-10) cc_final: 0.7448 (mt-10) REVERT: r 102 LYS cc_start: 0.8944 (mtmt) cc_final: 0.8436 (ttmm) REVERT: r 187 LEU cc_start: 0.9508 (OUTLIER) cc_final: 0.9275 (pp) REVERT: s 33 ASN cc_start: 0.9046 (m-40) cc_final: 0.8794 (m110) REVERT: s 34 GLU cc_start: 0.7683 (tp30) cc_final: 0.7385 (tp30) REVERT: s 102 LYS cc_start: 0.8632 (ttmm) cc_final: 0.8335 (ttmm) REVERT: s 196 GLN cc_start: 0.8239 (mt0) cc_final: 0.7944 (mt0) REVERT: t 58 ILE cc_start: 0.8661 (mt) cc_final: 0.8379 (mt) REVERT: t 76 GLN cc_start: 0.8581 (mm-40) cc_final: 0.8257 (mt0) REVERT: t 130 ILE cc_start: 0.9307 (mm) cc_final: 0.9103 (mm) REVERT: u 82 ARG cc_start: 0.8194 (ttt180) cc_final: 0.7769 (ttt180) REVERT: u 102 LYS cc_start: 0.9015 (mtmt) cc_final: 0.8581 (mtmm) REVERT: u 114 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7504 (tt0) REVERT: u 156 ARG cc_start: 0.8287 (mmt90) cc_final: 0.7925 (mmt90) REVERT: u 175 PHE cc_start: 0.8687 (m-80) cc_final: 0.8380 (m-80) outliers start: 216 outliers final: 162 residues processed: 2042 average time/residue: 0.8437 time to fit residues: 2792.2195 Evaluate side-chains 2008 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 1835 time to evaluate : 6.302 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 267 MET Chi-restraints excluded: chain A residue 288 SER Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 255 LYS Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 345 SER Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 255 LYS Chi-restraints excluded: chain C residue 267 MET Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 294 MET Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 355 VAL Chi-restraints excluded: chain D residue 229 ASN Chi-restraints excluded: chain D residue 288 SER Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 229 ASN Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 288 SER Chi-restraints excluded: chain F residue 294 MET Chi-restraints excluded: chain F residue 345 SER Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 288 SER Chi-restraints excluded: chain G residue 328 GLN Chi-restraints excluded: chain G residue 345 SER Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 255 LYS Chi-restraints excluded: chain H residue 288 SER Chi-restraints excluded: chain H residue 345 SER Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 288 SER Chi-restraints excluded: chain I residue 334 VAL Chi-restraints excluded: chain I residue 355 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 288 SER Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 355 VAL Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 288 SER Chi-restraints excluded: chain K residue 355 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 288 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 288 SER Chi-restraints excluded: chain M residue 355 VAL Chi-restraints excluded: chain N residue 181 LYS Chi-restraints excluded: chain N residue 229 ASN Chi-restraints excluded: chain N residue 232 ILE Chi-restraints excluded: chain N residue 288 SER Chi-restraints excluded: chain N residue 345 SER Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 267 MET Chi-restraints excluded: chain O residue 288 SER Chi-restraints excluded: chain O residue 294 MET Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 229 ASN Chi-restraints excluded: chain P residue 272 LEU Chi-restraints excluded: chain P residue 308 LYS Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 273 GLU Chi-restraints excluded: chain Q residue 283 MET Chi-restraints excluded: chain Q residue 288 SER Chi-restraints excluded: chain Q residue 304 GLU Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 345 SER Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 267 MET Chi-restraints excluded: chain S residue 283 MET Chi-restraints excluded: chain S residue 288 SER Chi-restraints excluded: chain S residue 345 SER Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 255 LYS Chi-restraints excluded: chain T residue 288 SER Chi-restraints excluded: chain T residue 298 THR Chi-restraints excluded: chain T residue 334 VAL Chi-restraints excluded: chain T residue 355 VAL Chi-restraints excluded: chain U residue 255 LYS Chi-restraints excluded: chain U residue 288 SER Chi-restraints excluded: chain U residue 294 MET Chi-restraints excluded: chain U residue 334 VAL Chi-restraints excluded: chain U residue 345 SER Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 229 ASN Chi-restraints excluded: chain V residue 288 SER Chi-restraints excluded: chain V residue 345 SER Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 229 ASN Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 229 ASN Chi-restraints excluded: chain X residue 294 MET Chi-restraints excluded: chain X residue 345 SER Chi-restraints excluded: chain X residue 355 VAL Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 181 ASP Chi-restraints excluded: chain Z residue 181 ASP Chi-restraints excluded: chain a residue 125 SER Chi-restraints excluded: chain a residue 181 ASP Chi-restraints excluded: chain b residue 57 SER Chi-restraints excluded: chain b residue 119 THR Chi-restraints excluded: chain b residue 125 SER Chi-restraints excluded: chain b residue 181 ASP Chi-restraints excluded: chain c residue 21 LYS Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 125 SER Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain d residue 21 LYS Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 181 ASP Chi-restraints excluded: chain e residue 114 GLU Chi-restraints excluded: chain e residue 125 SER Chi-restraints excluded: chain e residue 181 ASP Chi-restraints excluded: chain f residue 59 THR Chi-restraints excluded: chain f residue 99 ARG Chi-restraints excluded: chain f residue 181 ASP Chi-restraints excluded: chain g residue 21 LYS Chi-restraints excluded: chain g residue 57 SER Chi-restraints excluded: chain g residue 181 ASP Chi-restraints excluded: chain h residue 21 LYS Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 21 LYS Chi-restraints excluded: chain i residue 36 ILE Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 114 GLU Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain j residue 130 ILE Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain k residue 149 SER Chi-restraints excluded: chain k residue 181 ASP Chi-restraints excluded: chain l residue 181 ASP Chi-restraints excluded: chain l residue 187 LEU Chi-restraints excluded: chain m residue 21 LYS Chi-restraints excluded: chain m residue 57 SER Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 181 ASP Chi-restraints excluded: chain o residue 21 LYS Chi-restraints excluded: chain o residue 102 LYS Chi-restraints excluded: chain o residue 130 ILE Chi-restraints excluded: chain o residue 148 LEU Chi-restraints excluded: chain o residue 181 ASP Chi-restraints excluded: chain p residue 146 VAL Chi-restraints excluded: chain p residue 181 ASP Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 181 ASP Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 144 LYS Chi-restraints excluded: chain r residue 181 ASP Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain s residue 49 ILE Chi-restraints excluded: chain s residue 57 SER Chi-restraints excluded: chain s residue 181 ASP Chi-restraints excluded: chain t residue 104 ARG Chi-restraints excluded: chain t residue 125 SER Chi-restraints excluded: chain t residue 181 ASP Chi-restraints excluded: chain u residue 36 ILE Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 125 SER Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 148 LEU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 164 ILE Chi-restraints excluded: chain v residue 181 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 828 optimal weight: 0.2980 chunk 96 optimal weight: 4.9990 chunk 489 optimal weight: 4.9990 chunk 627 optimal weight: 0.8980 chunk 486 optimal weight: 0.0270 chunk 723 optimal weight: 6.9990 chunk 479 optimal weight: 2.9990 chunk 855 optimal weight: 9.9990 chunk 535 optimal weight: 5.9990 chunk 521 optimal weight: 4.9990 chunk 395 optimal weight: 8.9990 overall best weight: 1.8442 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 ASN C 229 ASN E 318 ASN F 229 ASN F 328 GLN ** G 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 318 ASN G 328 GLN I 328 GLN L 318 ASN L 328 GLN M 290 ASN M 318 ASN O 263 GLN O 328 GLN Q 318 ASN R 328 GLN S 318 ASN ** U 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 318 ASN X 328 GLN Y 40 GLN ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 29 GLN ** a 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 196 GLN ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 40 GLN ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 29 GLN ** d 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 196 GLN e 40 GLN e 43 ASN ** e 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 196 GLN f 29 GLN ** f 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 29 GLN ** g 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 196 GLN ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 GLN i 196 GLN ** j 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 40 GLN ** l 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 43 ASN ** m 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 40 GLN ** p 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 40 GLN q 43 ASN ** r 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 76 GLN ** s 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 29 GLN t 40 GLN t 87 GLN ** t 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 GLN ** u 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8158 moved from start: 0.3764 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 74160 Z= 0.254 Angle : 0.544 7.486 100392 Z= 0.283 Chirality : 0.043 0.164 10944 Planarity : 0.003 0.027 13200 Dihedral : 4.327 21.157 10152 Min Nonbonded Distance : 2.419 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 3.18 % Allowed : 16.41 % Favored : 80.41 % 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: -1.00 (0.09), residues: 8976 helix: 0.18 (0.09), residues: 3336 sheet: -1.48 (0.10), residues: 2208 loop : -0.71 (0.11), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP K 206 HIS 0.003 0.001 HIS N 249 PHE 0.014 0.002 PHE R 250 TYR 0.032 0.001 TYR K 346 ARG 0.006 0.000 ARG D 254 *********************** 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 2095 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 1849 time to evaluate : 6.271 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 218 LYS cc_start: 0.8285 (mppt) cc_final: 0.8035 (mtmm) REVERT: A 255 LYS cc_start: 0.8422 (tptm) cc_final: 0.8151 (tttp) REVERT: A 340 ARG cc_start: 0.7418 (mtp-110) cc_final: 0.7014 (ttp80) REVERT: B 195 TYR cc_start: 0.8605 (m-80) cc_final: 0.8256 (m-80) REVERT: B 208 ARG cc_start: 0.8505 (mtp180) cc_final: 0.8232 (mtp85) REVERT: B 267 MET cc_start: 0.6747 (ptp) cc_final: 0.6413 (ptm) REVERT: B 269 LYS cc_start: 0.8434 (tmtt) cc_final: 0.8174 (tptm) REVERT: B 298 THR cc_start: 0.8473 (OUTLIER) cc_final: 0.8147 (p) REVERT: D 290 ASN cc_start: 0.8527 (t0) cc_final: 0.8246 (t0) REVERT: D 320 LYS cc_start: 0.7913 (pttm) cc_final: 0.7706 (ptpp) REVERT: E 290 ASN cc_start: 0.8336 (t0) cc_final: 0.8068 (t0) REVERT: F 179 GLN cc_start: 0.8197 (tm-30) cc_final: 0.7907 (tm-30) REVERT: G 255 LYS cc_start: 0.8333 (tttp) cc_final: 0.7978 (tptt) REVERT: H 208 ARG cc_start: 0.8509 (mtp180) cc_final: 0.8229 (mtp85) REVERT: H 228 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7461 (tp30) REVERT: H 267 MET cc_start: 0.6608 (ptp) cc_final: 0.6392 (ptm) REVERT: I 290 ASN cc_start: 0.8668 (t0) cc_final: 0.8357 (t0) REVERT: J 290 ASN cc_start: 0.8548 (t0) cc_final: 0.8291 (t0) REVERT: L 208 ARG cc_start: 0.8281 (mtp180) cc_final: 0.8039 (mtp180) REVERT: M 255 LYS cc_start: 0.8291 (tttp) cc_final: 0.7899 (tptt) REVERT: M 270 LYS cc_start: 0.8487 (tptp) cc_final: 0.8157 (tptp) REVERT: M 340 ARG cc_start: 0.7489 (mtp-110) cc_final: 0.7004 (ttp80) REVERT: N 208 ARG cc_start: 0.8542 (mtp180) cc_final: 0.8244 (mtp85) REVERT: N 229 ASN cc_start: 0.8931 (OUTLIER) cc_final: 0.8666 (m-40) REVERT: N 237 ASP cc_start: 0.7598 (m-30) cc_final: 0.7365 (m-30) REVERT: N 294 MET cc_start: 0.8613 (mtp) cc_final: 0.8389 (mtt) REVERT: O 218 LYS cc_start: 0.8221 (mppt) cc_final: 0.7848 (mtmm) REVERT: O 347 TYR cc_start: 0.8067 (t80) cc_final: 0.7669 (t80) REVERT: P 238 THR cc_start: 0.9193 (m) cc_final: 0.8972 (m) REVERT: P 290 ASN cc_start: 0.8537 (t0) cc_final: 0.8264 (t0) REVERT: P 304 GLU cc_start: 0.8487 (tp30) cc_final: 0.8020 (tp30) REVERT: P 314 TYR cc_start: 0.8077 (p90) cc_final: 0.7874 (p90) REVERT: P 341 GLN cc_start: 0.8564 (mt0) cc_final: 0.8322 (mt0) REVERT: Q 225 GLU cc_start: 0.7491 (tt0) cc_final: 0.7232 (tt0) REVERT: Q 269 LYS cc_start: 0.8241 (tmtt) cc_final: 0.7683 (tptp) REVERT: Q 273 GLU cc_start: 0.7242 (OUTLIER) cc_final: 0.6893 (mp0) REVERT: Q 304 GLU cc_start: 0.8552 (OUTLIER) cc_final: 0.7732 (tp30) REVERT: Q 320 LYS cc_start: 0.8059 (OUTLIER) cc_final: 0.7704 (ptpp) REVERT: R 229 ASN cc_start: 0.8864 (OUTLIER) cc_final: 0.8442 (m-40) REVERT: S 340 ARG cc_start: 0.7385 (mtp-110) cc_final: 0.6944 (ttp80) REVERT: T 278 LYS cc_start: 0.8645 (OUTLIER) cc_final: 0.7919 (mtmm) REVERT: T 290 ASN cc_start: 0.8610 (t0) cc_final: 0.8330 (t0) REVERT: T 298 THR cc_start: 0.8446 (t) cc_final: 0.8041 (p) REVERT: U 176 LEU cc_start: 0.9304 (mt) cc_final: 0.9097 (mt) REVERT: U 218 LYS cc_start: 0.8219 (mppt) cc_final: 0.7862 (mtmm) REVERT: U 237 ASP cc_start: 0.7309 (m-30) cc_final: 0.6873 (m-30) REVERT: U 290 ASN cc_start: 0.8639 (t0) cc_final: 0.8303 (t0) REVERT: U 347 TYR cc_start: 0.8082 (t80) cc_final: 0.7695 (t80) REVERT: U 361 LEU cc_start: 0.9051 (tp) cc_final: 0.8845 (tp) REVERT: V 238 THR cc_start: 0.9270 (m) cc_final: 0.8866 (p) REVERT: V 290 ASN cc_start: 0.8598 (t0) cc_final: 0.8363 (t0) REVERT: V 304 GLU cc_start: 0.8350 (tt0) cc_final: 0.8054 (tt0) REVERT: V 314 TYR cc_start: 0.8659 (p90) cc_final: 0.8341 (p90) REVERT: W 237 ASP cc_start: 0.7517 (m-30) cc_final: 0.7168 (m-30) REVERT: X 179 GLN cc_start: 0.8216 (tm-30) cc_final: 0.7930 (tm-30) REVERT: X 229 ASN cc_start: 0.8863 (OUTLIER) cc_final: 0.8277 (m-40) REVERT: Y 76 GLN cc_start: 0.8531 (mt0) cc_final: 0.8197 (mm-40) REVERT: Y 82 ARG cc_start: 0.8061 (mtp180) cc_final: 0.7805 (ttt180) REVERT: Y 102 LYS cc_start: 0.8766 (mtmt) cc_final: 0.8330 (ttmm) REVERT: Y 156 ARG cc_start: 0.8392 (mmt90) cc_final: 0.8087 (mmt90) REVERT: Z 40 GLN cc_start: 0.8405 (mt0) cc_final: 0.8050 (mt0) REVERT: Z 56 TYR cc_start: 0.8606 (m-80) cc_final: 0.7972 (m-80) REVERT: Z 102 LYS cc_start: 0.8891 (mttt) cc_final: 0.8358 (ttmm) REVERT: Z 156 ARG cc_start: 0.8010 (mmt90) cc_final: 0.7499 (mmt180) REVERT: b 58 ILE cc_start: 0.8672 (mt) cc_final: 0.8451 (mt) REVERT: c 82 ARG cc_start: 0.8427 (mtp180) cc_final: 0.7747 (ttt180) REVERT: c 101 GLU cc_start: 0.7709 (mt-10) cc_final: 0.7459 (mt-10) REVERT: c 156 ARG cc_start: 0.8053 (mmt90) cc_final: 0.7609 (mmt180) REVERT: d 115 GLN cc_start: 0.8735 (mm-40) cc_final: 0.8418 (mt0) REVERT: e 49 ILE cc_start: 0.9012 (mm) cc_final: 0.8733 (mt) REVERT: e 82 ARG cc_start: 0.8290 (mtp180) cc_final: 0.7789 (ttt180) REVERT: e 102 LYS cc_start: 0.8786 (mtmt) cc_final: 0.8314 (ttmm) REVERT: e 156 ARG cc_start: 0.8443 (mmt90) cc_final: 0.8054 (mmt90) REVERT: f 40 GLN cc_start: 0.8438 (mt0) cc_final: 0.8084 (mt0) REVERT: f 56 TYR cc_start: 0.8657 (m-80) cc_final: 0.8140 (m-10) REVERT: f 102 LYS cc_start: 0.8888 (mtmm) cc_final: 0.8668 (ttmm) REVERT: f 111 GLN cc_start: 0.9036 (mt0) cc_final: 0.8750 (mt0) REVERT: f 156 ARG cc_start: 0.8187 (mmt90) cc_final: 0.7770 (mmt90) REVERT: f 196 GLN cc_start: 0.8415 (mt0) cc_final: 0.8094 (mt0) REVERT: g 34 GLU cc_start: 0.7606 (tp30) cc_final: 0.7276 (tp30) REVERT: g 102 LYS cc_start: 0.8575 (ttmp) cc_final: 0.8186 (ttmm) REVERT: g 130 ILE cc_start: 0.9379 (OUTLIER) cc_final: 0.9075 (mm) REVERT: g 177 ASP cc_start: 0.7436 (p0) cc_final: 0.7085 (p0) REVERT: h 76 GLN cc_start: 0.8644 (mm-40) cc_final: 0.8176 (mt0) REVERT: h 130 ILE cc_start: 0.9281 (mm) cc_final: 0.9067 (mm) REVERT: i 102 LYS cc_start: 0.8868 (mttt) cc_final: 0.8594 (mtmm) REVERT: i 112 ARG cc_start: 0.8239 (ttt180) cc_final: 0.7962 (ttt180) REVERT: i 114 GLU cc_start: 0.8302 (pt0) cc_final: 0.8093 (pt0) REVERT: i 121 GLU cc_start: 0.7229 (pt0) cc_final: 0.6989 (pt0) REVERT: i 156 ARG cc_start: 0.8104 (mmt90) cc_final: 0.7656 (mmt180) REVERT: j 132 TYR cc_start: 0.8742 (m-80) cc_final: 0.8464 (m-80) REVERT: k 82 ARG cc_start: 0.8077 (mtp180) cc_final: 0.7765 (ttt180) REVERT: k 88 MET cc_start: 0.8089 (mtp) cc_final: 0.7819 (mtt) REVERT: k 102 LYS cc_start: 0.8652 (mtmt) cc_final: 0.8218 (ttmm) REVERT: l 56 TYR cc_start: 0.8536 (m-80) cc_final: 0.8134 (m-10) REVERT: l 82 ARG cc_start: 0.8274 (ttt180) cc_final: 0.7997 (ttt180) REVERT: l 102 LYS cc_start: 0.8677 (mttt) cc_final: 0.8329 (ttmm) REVERT: l 111 GLN cc_start: 0.8811 (mt0) cc_final: 0.8441 (mt0) REVERT: l 156 ARG cc_start: 0.8175 (mmt90) cc_final: 0.7968 (mmt90) REVERT: l 187 LEU cc_start: 0.9470 (OUTLIER) cc_final: 0.9216 (pp) REVERT: l 196 GLN cc_start: 0.8311 (mt0) cc_final: 0.7974 (mt0) REVERT: m 34 GLU cc_start: 0.7680 (tp30) cc_final: 0.7391 (tp30) REVERT: m 82 ARG cc_start: 0.8430 (mtp180) cc_final: 0.8209 (mtp180) REVERT: m 177 ASP cc_start: 0.7524 (p0) cc_final: 0.7304 (p0) REVERT: m 196 GLN cc_start: 0.8285 (mt0) cc_final: 0.8055 (mt0) REVERT: n 99 ARG cc_start: 0.8787 (ttm110) cc_final: 0.8574 (ttm110) REVERT: o 102 LYS cc_start: 0.9024 (OUTLIER) cc_final: 0.8127 (ttmt) REVERT: o 156 ARG cc_start: 0.8216 (mmt90) cc_final: 0.7905 (mmt-90) REVERT: o 175 PHE cc_start: 0.8778 (m-80) cc_final: 0.8404 (m-80) REVERT: q 82 ARG cc_start: 0.8294 (mtp180) cc_final: 0.7855 (ttt180) REVERT: q 102 LYS cc_start: 0.8593 (mtmt) cc_final: 0.8191 (ttmt) REVERT: q 156 ARG cc_start: 0.8380 (mmt90) cc_final: 0.8011 (mmt90) REVERT: r 40 GLN cc_start: 0.8406 (mt0) cc_final: 0.8076 (mt0) REVERT: r 56 TYR cc_start: 0.8514 (m-80) cc_final: 0.8289 (m-80) REVERT: r 88 MET cc_start: 0.8165 (mtp) cc_final: 0.7604 (mtt) REVERT: r 101 GLU cc_start: 0.7683 (mt-10) cc_final: 0.7480 (mt-10) REVERT: r 102 LYS cc_start: 0.8959 (mtmt) cc_final: 0.8431 (ttmm) REVERT: r 156 ARG cc_start: 0.8184 (mmt90) cc_final: 0.7771 (mmt180) REVERT: r 187 LEU cc_start: 0.9467 (OUTLIER) cc_final: 0.9196 (pp) REVERT: s 34 GLU cc_start: 0.7693 (tp30) cc_final: 0.7355 (tp30) REVERT: s 102 LYS cc_start: 0.8678 (ttmm) cc_final: 0.8377 (ttmm) REVERT: s 132 TYR cc_start: 0.8970 (m-80) cc_final: 0.8355 (m-80) REVERT: s 177 ASP cc_start: 0.7427 (p0) cc_final: 0.7081 (p0) REVERT: s 196 GLN cc_start: 0.8259 (mt0) cc_final: 0.7970 (mt0) REVERT: t 58 ILE cc_start: 0.8686 (mt) cc_final: 0.8419 (mt) REVERT: t 76 GLN cc_start: 0.8608 (mm-40) cc_final: 0.8240 (mt0) REVERT: u 102 LYS cc_start: 0.9036 (mtmt) cc_final: 0.8629 (mtmm) REVERT: u 156 ARG cc_start: 0.8373 (mmt90) cc_final: 0.7925 (mmt90) REVERT: u 175 PHE cc_start: 0.8832 (m-80) cc_final: 0.8499 (m-80) REVERT: v 82 ARG cc_start: 0.8364 (ttt180) cc_final: 0.8130 (ttt180) outliers start: 246 outliers final: 192 residues processed: 1993 average time/residue: 0.7965 time to fit residues: 2553.5505 Evaluate side-chains 1985 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 1781 time to evaluate : 6.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 267 MET Chi-restraints excluded: chain A residue 288 SER Chi-restraints excluded: chain A residue 345 SER Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 255 LYS Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 298 THR Chi-restraints excluded: chain B residue 345 SER Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 267 MET Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 294 MET Chi-restraints excluded: chain C residue 333 ASP Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 355 VAL Chi-restraints excluded: chain D residue 229 ASN Chi-restraints excluded: chain D residue 230 LYS Chi-restraints excluded: chain D residue 288 SER Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 229 ASN Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 288 SER Chi-restraints excluded: chain F residue 345 SER Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 274 VAL Chi-restraints excluded: chain G residue 288 SER Chi-restraints excluded: chain G residue 328 GLN Chi-restraints excluded: chain G residue 345 SER Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 255 LYS Chi-restraints excluded: chain H residue 272 LEU Chi-restraints excluded: chain H residue 288 SER Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 345 SER Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 288 SER Chi-restraints excluded: chain I residue 334 VAL Chi-restraints excluded: chain I residue 355 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 230 LYS Chi-restraints excluded: chain J residue 288 SER Chi-restraints excluded: chain J residue 333 ASP Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 355 VAL Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 288 SER Chi-restraints excluded: chain K residue 333 ASP Chi-restraints excluded: chain K residue 355 VAL Chi-restraints excluded: chain L residue 267 MET Chi-restraints excluded: chain L residue 274 VAL Chi-restraints excluded: chain L residue 288 SER Chi-restraints excluded: chain L residue 294 MET Chi-restraints excluded: chain L residue 345 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 229 ASN Chi-restraints excluded: chain M residue 288 SER Chi-restraints excluded: chain M residue 345 SER Chi-restraints excluded: chain M residue 355 VAL Chi-restraints excluded: chain N residue 229 ASN Chi-restraints excluded: chain N residue 232 ILE Chi-restraints excluded: chain N residue 288 SER Chi-restraints excluded: chain N residue 345 SER Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 263 GLN Chi-restraints excluded: chain O residue 267 MET Chi-restraints excluded: chain O residue 288 SER Chi-restraints excluded: chain O residue 294 MET Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 229 ASN Chi-restraints excluded: chain P residue 308 LYS Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 273 GLU Chi-restraints excluded: chain Q residue 274 VAL Chi-restraints excluded: chain Q residue 288 SER Chi-restraints excluded: chain Q residue 304 GLU Chi-restraints excluded: chain Q residue 320 LYS Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain R residue 193 MET Chi-restraints excluded: chain R residue 229 ASN Chi-restraints excluded: chain R residue 274 VAL Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 345 SER Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 267 MET Chi-restraints excluded: chain S residue 283 MET Chi-restraints excluded: chain S residue 288 SER Chi-restraints excluded: chain S residue 345 SER Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 255 LYS Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain T residue 278 LYS Chi-restraints excluded: chain T residue 288 SER Chi-restraints excluded: chain T residue 334 VAL Chi-restraints excluded: chain T residue 355 VAL Chi-restraints excluded: chain U residue 288 SER Chi-restraints excluded: chain U residue 294 MET Chi-restraints excluded: chain U residue 334 VAL Chi-restraints excluded: chain U residue 345 SER Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 229 ASN Chi-restraints excluded: chain V residue 288 SER Chi-restraints excluded: chain V residue 328 GLN Chi-restraints excluded: chain V residue 345 SER Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 229 ASN Chi-restraints excluded: chain W residue 345 SER Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 229 ASN Chi-restraints excluded: chain X residue 294 MET Chi-restraints excluded: chain X residue 345 SER Chi-restraints excluded: chain X residue 355 VAL Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 181 ASP Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 181 ASP Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 114 GLU Chi-restraints excluded: chain a residue 125 SER Chi-restraints excluded: chain a residue 181 ASP Chi-restraints excluded: chain b residue 57 SER Chi-restraints excluded: chain b residue 119 THR Chi-restraints excluded: chain b residue 125 SER Chi-restraints excluded: chain b residue 144 LYS Chi-restraints excluded: chain b residue 181 ASP Chi-restraints excluded: chain c residue 21 LYS Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 125 SER Chi-restraints excluded: chain c residue 131 SER Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain d residue 21 LYS Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 181 ASP Chi-restraints excluded: chain e residue 114 GLU Chi-restraints excluded: chain e residue 125 SER Chi-restraints excluded: chain e residue 181 ASP Chi-restraints excluded: chain f residue 21 LYS Chi-restraints excluded: chain f residue 59 THR Chi-restraints excluded: chain f residue 99 ARG Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 181 ASP Chi-restraints excluded: chain g residue 21 LYS Chi-restraints excluded: chain g residue 57 SER Chi-restraints excluded: chain g residue 130 ILE Chi-restraints excluded: chain g residue 181 ASP Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 21 LYS Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain j residue 130 ILE Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain k residue 149 SER Chi-restraints excluded: chain k residue 181 ASP Chi-restraints excluded: chain l residue 144 LYS Chi-restraints excluded: chain l residue 181 ASP Chi-restraints excluded: chain l residue 187 LEU Chi-restraints excluded: chain m residue 21 LYS Chi-restraints excluded: chain m residue 57 SER Chi-restraints excluded: chain m residue 106 TYR Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 181 ASP Chi-restraints excluded: chain o residue 21 LYS Chi-restraints excluded: chain o residue 102 LYS Chi-restraints excluded: chain o residue 130 ILE Chi-restraints excluded: chain o residue 148 LEU Chi-restraints excluded: chain o residue 181 ASP Chi-restraints excluded: chain p residue 57 SER Chi-restraints excluded: chain p residue 146 VAL Chi-restraints excluded: chain p residue 181 ASP Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 181 ASP Chi-restraints excluded: chain r residue 181 ASP Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain s residue 21 LYS Chi-restraints excluded: chain s residue 57 SER Chi-restraints excluded: chain s residue 181 ASP Chi-restraints excluded: chain t residue 44 ILE Chi-restraints excluded: chain t residue 57 SER Chi-restraints excluded: chain t residue 104 ARG Chi-restraints excluded: chain t residue 125 SER Chi-restraints excluded: chain t residue 146 VAL Chi-restraints excluded: chain t residue 181 ASP Chi-restraints excluded: chain u residue 21 LYS Chi-restraints excluded: chain u residue 44 ILE Chi-restraints excluded: chain u residue 114 GLU Chi-restraints excluded: chain u residue 125 SER Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 146 VAL Chi-restraints excluded: chain u residue 148 LEU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain v residue 57 SER Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 164 ILE Chi-restraints excluded: chain v residue 181 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 529 optimal weight: 1.9990 chunk 341 optimal weight: 0.7980 chunk 511 optimal weight: 3.9990 chunk 257 optimal weight: 1.9990 chunk 168 optimal weight: 4.9990 chunk 165 optimal weight: 0.9990 chunk 544 optimal weight: 3.9990 chunk 583 optimal weight: 1.9990 chunk 423 optimal weight: 4.9990 chunk 79 optimal weight: 0.9990 chunk 672 optimal weight: 0.0980 overall best weight: 0.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 ASN A 328 GLN C 318 ASN E 318 ASN ** E 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 229 ASN F 328 GLN ** G 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 318 ASN I 328 GLN K 265 ASN ** L 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 328 GLN M 290 ASN M 318 ASN O 263 GLN O 328 GLN Q 318 ASN R 328 GLN S 318 ASN U 318 ASN ** U 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 318 ASN ** W 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 328 GLN Y 40 GLN ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 196 GLN b 87 GLN ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 76 GLN ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 40 GLN e 43 ASN ** e 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 29 GLN ** f 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 29 GLN g 40 GLN ** g 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 196 GLN ** h 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 GLN ** j 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 40 GLN k 43 ASN ** l 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 43 ASN ** m 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 40 GLN ** p 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 43 ASN ** q 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 76 GLN ** s 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 29 GLN t 40 GLN ** t 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 GLN ** u 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8123 moved from start: 0.3876 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 74160 Z= 0.179 Angle : 0.515 6.695 100392 Z= 0.269 Chirality : 0.042 0.162 10944 Planarity : 0.003 0.057 13200 Dihedral : 4.207 21.153 10152 Min Nonbonded Distance : 2.446 Molprobity Statistics. All-atom Clashscore : 8.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 3.09 % Allowed : 16.59 % Favored : 80.32 % 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: -0.81 (0.09), residues: 8976 helix: 0.36 (0.09), residues: 3360 sheet: -1.35 (0.11), residues: 2184 loop : -0.67 (0.11), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP K 206 HIS 0.003 0.001 HIS P 249 PHE 0.014 0.001 PHE R 250 TYR 0.027 0.001 TYR K 346 ARG 0.011 0.000 ARG r 112 *********************** 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 2123 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1884 time to evaluate : 6.367 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 218 LYS cc_start: 0.8262 (mppt) cc_final: 0.8003 (mtmm) REVERT: A 255 LYS cc_start: 0.8434 (tptm) cc_final: 0.8166 (tttp) REVERT: A 290 ASN cc_start: 0.8319 (t0) cc_final: 0.8071 (t0) REVERT: A 340 ARG cc_start: 0.7289 (mtp-110) cc_final: 0.6912 (ttp80) REVERT: B 195 TYR cc_start: 0.8610 (m-80) cc_final: 0.8319 (m-80) REVERT: B 208 ARG cc_start: 0.8486 (mtp180) cc_final: 0.8199 (mtp85) REVERT: B 267 MET cc_start: 0.6633 (ptp) cc_final: 0.6355 (ptm) REVERT: B 269 LYS cc_start: 0.8362 (tmtt) cc_final: 0.8108 (tptm) REVERT: B 298 THR cc_start: 0.8334 (OUTLIER) cc_final: 0.8042 (p) REVERT: C 361 LEU cc_start: 0.9067 (tp) cc_final: 0.8848 (tp) REVERT: D 180 GLU cc_start: 0.7542 (OUTLIER) cc_final: 0.7328 (pp20) REVERT: D 290 ASN cc_start: 0.8518 (t0) cc_final: 0.8238 (t0) REVERT: D 320 LYS cc_start: 0.7817 (pttm) cc_final: 0.7540 (ptpp) REVERT: E 290 ASN cc_start: 0.8330 (t0) cc_final: 0.8111 (t0) REVERT: F 179 GLN cc_start: 0.8193 (tm-30) cc_final: 0.7871 (tm-30) REVERT: G 255 LYS cc_start: 0.8273 (tttp) cc_final: 0.7924 (tptt) REVERT: G 340 ARG cc_start: 0.7320 (mtp-110) cc_final: 0.6950 (ttp80) REVERT: H 208 ARG cc_start: 0.8485 (mtp180) cc_final: 0.8204 (mtp85) REVERT: H 228 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7407 (tp30) REVERT: H 267 MET cc_start: 0.6481 (ptp) cc_final: 0.6276 (ptm) REVERT: H 298 THR cc_start: 0.8545 (t) cc_final: 0.8274 (p) REVERT: I 290 ASN cc_start: 0.8680 (t0) cc_final: 0.8347 (t0) REVERT: I 347 TYR cc_start: 0.8056 (t80) cc_final: 0.7680 (t80) REVERT: J 195 TYR cc_start: 0.8546 (m-80) cc_final: 0.8282 (m-80) REVERT: J 290 ASN cc_start: 0.8575 (t0) cc_final: 0.8286 (t0) REVERT: K 237 ASP cc_start: 0.7463 (m-30) cc_final: 0.7115 (m-30) REVERT: L 179 GLN cc_start: 0.8144 (tm-30) cc_final: 0.7754 (tm-30) REVERT: L 208 ARG cc_start: 0.8262 (mtp180) cc_final: 0.8026 (mtp180) REVERT: L 229 ASN cc_start: 0.8817 (OUTLIER) cc_final: 0.8222 (m-40) REVERT: M 255 LYS cc_start: 0.8172 (tttp) cc_final: 0.7789 (tptt) REVERT: M 270 LYS cc_start: 0.8454 (tptp) cc_final: 0.8144 (tptp) REVERT: M 340 ARG cc_start: 0.7340 (mtp-110) cc_final: 0.6871 (ttp80) REVERT: N 208 ARG cc_start: 0.8503 (mtp180) cc_final: 0.8215 (mtp85) REVERT: N 229 ASN cc_start: 0.8896 (OUTLIER) cc_final: 0.8633 (m-40) REVERT: N 237 ASP cc_start: 0.7586 (m-30) cc_final: 0.7361 (m-30) REVERT: N 294 MET cc_start: 0.8582 (mtp) cc_final: 0.8366 (mtt) REVERT: O 176 LEU cc_start: 0.9302 (mt) cc_final: 0.9080 (mt) REVERT: O 218 LYS cc_start: 0.8169 (mppt) cc_final: 0.7798 (mtmm) REVERT: O 269 LYS cc_start: 0.8023 (tptp) cc_final: 0.7773 (tmmt) REVERT: O 340 ARG cc_start: 0.7066 (mtp-110) cc_final: 0.6812 (mtp-110) REVERT: O 347 TYR cc_start: 0.8058 (t80) cc_final: 0.7654 (t80) REVERT: P 238 THR cc_start: 0.9128 (m) cc_final: 0.8903 (m) REVERT: P 290 ASN cc_start: 0.8563 (t0) cc_final: 0.8267 (t0) REVERT: P 304 GLU cc_start: 0.8466 (tp30) cc_final: 0.7966 (tp30) REVERT: P 341 GLN cc_start: 0.8547 (mt0) cc_final: 0.8287 (mt0) REVERT: Q 225 GLU cc_start: 0.7549 (tt0) cc_final: 0.7159 (tt0) REVERT: Q 304 GLU cc_start: 0.8483 (OUTLIER) cc_final: 0.7744 (tp30) REVERT: R 229 ASN cc_start: 0.8821 (OUTLIER) cc_final: 0.8357 (m-40) REVERT: R 272 LEU cc_start: 0.8372 (mt) cc_final: 0.7835 (mt) REVERT: S 340 ARG cc_start: 0.7345 (mtp-110) cc_final: 0.6929 (ttp80) REVERT: T 298 THR cc_start: 0.8538 (t) cc_final: 0.8167 (p) REVERT: T 335 GLU cc_start: 0.7583 (mt-10) cc_final: 0.7190 (mt-10) REVERT: U 176 LEU cc_start: 0.9270 (mt) cc_final: 0.9026 (mt) REVERT: U 218 LYS cc_start: 0.8190 (mppt) cc_final: 0.7823 (mtmm) REVERT: U 290 ASN cc_start: 0.8633 (t0) cc_final: 0.8259 (t0) REVERT: U 347 TYR cc_start: 0.8054 (t80) cc_final: 0.7676 (t80) REVERT: U 361 LEU cc_start: 0.9023 (tp) cc_final: 0.8804 (tp) REVERT: V 180 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7382 (pp20) REVERT: V 238 THR cc_start: 0.9140 (m) cc_final: 0.8839 (p) REVERT: V 290 ASN cc_start: 0.8571 (t0) cc_final: 0.8331 (t0) REVERT: V 304 GLU cc_start: 0.8323 (tt0) cc_final: 0.8050 (tt0) REVERT: V 314 TYR cc_start: 0.8705 (p90) cc_final: 0.8433 (p90) REVERT: X 179 GLN cc_start: 0.8184 (tm-30) cc_final: 0.7919 (tm-30) REVERT: X 229 ASN cc_start: 0.8816 (OUTLIER) cc_final: 0.8192 (m-40) REVERT: Y 76 GLN cc_start: 0.8552 (mm-40) cc_final: 0.8282 (mm-40) REVERT: Y 82 ARG cc_start: 0.8172 (mtp180) cc_final: 0.7807 (ttt180) REVERT: Y 102 LYS cc_start: 0.8742 (mtmt) cc_final: 0.8325 (ttmm) REVERT: Y 156 ARG cc_start: 0.8345 (mmt90) cc_final: 0.8013 (mmt90) REVERT: Z 40 GLN cc_start: 0.8452 (mt0) cc_final: 0.8113 (mt0) REVERT: Z 56 TYR cc_start: 0.8589 (m-80) cc_final: 0.7943 (m-80) REVERT: Z 102 LYS cc_start: 0.8857 (mttt) cc_final: 0.8345 (ttmm) REVERT: Z 156 ARG cc_start: 0.7943 (mmt90) cc_final: 0.7468 (mmt180) REVERT: a 76 GLN cc_start: 0.8293 (mt0) cc_final: 0.8091 (mm-40) REVERT: b 58 ILE cc_start: 0.8647 (mt) cc_final: 0.8440 (mt) REVERT: c 82 ARG cc_start: 0.8386 (mtp180) cc_final: 0.7736 (ttt180) REVERT: c 101 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7367 (mt-10) REVERT: c 156 ARG cc_start: 0.8040 (mmt90) cc_final: 0.7786 (mmt90) REVERT: d 21 LYS cc_start: 0.8140 (OUTLIER) cc_final: 0.7874 (mtpt) REVERT: d 102 LYS cc_start: 0.8673 (mtmt) cc_final: 0.8198 (ttmm) REVERT: e 49 ILE cc_start: 0.8942 (mm) cc_final: 0.8675 (mt) REVERT: e 76 GLN cc_start: 0.8531 (mt0) cc_final: 0.8187 (mm-40) REVERT: e 82 ARG cc_start: 0.8154 (mtp180) cc_final: 0.7858 (ttt180) REVERT: e 102 LYS cc_start: 0.8688 (mtmt) cc_final: 0.8334 (ttmm) REVERT: e 156 ARG cc_start: 0.8383 (mmt90) cc_final: 0.8026 (mmt90) REVERT: f 40 GLN cc_start: 0.8477 (mt0) cc_final: 0.8163 (mt0) REVERT: f 56 TYR cc_start: 0.8632 (m-80) cc_final: 0.8094 (m-10) REVERT: f 111 GLN cc_start: 0.9034 (mt0) cc_final: 0.8590 (mt0) REVERT: f 156 ARG cc_start: 0.8097 (mmt90) cc_final: 0.7791 (mmt90) REVERT: f 196 GLN cc_start: 0.8244 (mt0) cc_final: 0.7958 (mt0) REVERT: g 102 LYS cc_start: 0.8587 (ttmp) cc_final: 0.8328 (ttmm) REVERT: g 130 ILE cc_start: 0.9377 (OUTLIER) cc_final: 0.9055 (mm) REVERT: h 130 ILE cc_start: 0.9264 (mm) cc_final: 0.9048 (mm) REVERT: i 102 LYS cc_start: 0.8839 (mttt) cc_final: 0.8569 (mtmm) REVERT: i 114 GLU cc_start: 0.8225 (pt0) cc_final: 0.7999 (tt0) REVERT: i 121 GLU cc_start: 0.7197 (pt0) cc_final: 0.6941 (pt0) REVERT: i 156 ARG cc_start: 0.8075 (mmt90) cc_final: 0.7812 (mmt90) REVERT: j 25 LYS cc_start: 0.8531 (ptpt) cc_final: 0.8318 (ptpt) REVERT: j 132 TYR cc_start: 0.8700 (m-80) cc_final: 0.8429 (m-80) REVERT: k 82 ARG cc_start: 0.8120 (mtp180) cc_final: 0.7889 (ttt180) REVERT: k 88 MET cc_start: 0.8052 (mtp) cc_final: 0.7761 (mtt) REVERT: k 102 LYS cc_start: 0.8612 (mtmt) cc_final: 0.8192 (ttmm) REVERT: l 56 TYR cc_start: 0.8507 (m-80) cc_final: 0.8016 (m-10) REVERT: l 82 ARG cc_start: 0.8279 (ttt180) cc_final: 0.7980 (ttt180) REVERT: l 102 LYS cc_start: 0.8664 (mttt) cc_final: 0.8300 (ttmm) REVERT: l 111 GLN cc_start: 0.8761 (mt0) cc_final: 0.8436 (mt0) REVERT: l 156 ARG cc_start: 0.8114 (mmt90) cc_final: 0.7722 (mmt90) REVERT: l 187 LEU cc_start: 0.9472 (OUTLIER) cc_final: 0.9192 (pp) REVERT: l 196 GLN cc_start: 0.8282 (mt0) cc_final: 0.7929 (mt0) REVERT: m 82 ARG cc_start: 0.8400 (mtp180) cc_final: 0.8183 (mtp180) REVERT: m 156 ARG cc_start: 0.8208 (mmt90) cc_final: 0.7874 (mmt90) REVERT: m 196 GLN cc_start: 0.8247 (mt0) cc_final: 0.7926 (mt0) REVERT: o 102 LYS cc_start: 0.9009 (OUTLIER) cc_final: 0.8094 (ttmt) REVERT: o 156 ARG cc_start: 0.8219 (mmt90) cc_final: 0.7846 (mmt-90) REVERT: p 56 TYR cc_start: 0.8442 (m-80) cc_final: 0.7887 (m-80) REVERT: q 82 ARG cc_start: 0.8251 (mtp180) cc_final: 0.7877 (ttt180) REVERT: q 102 LYS cc_start: 0.8693 (mtmt) cc_final: 0.8192 (ttmt) REVERT: q 121 GLU cc_start: 0.6780 (mt-10) cc_final: 0.6560 (mt-10) REVERT: q 156 ARG cc_start: 0.8350 (mmt90) cc_final: 0.8037 (mmt90) REVERT: r 40 GLN cc_start: 0.8406 (mt0) cc_final: 0.8096 (mt0) REVERT: r 56 TYR cc_start: 0.8467 (m-80) cc_final: 0.8223 (m-80) REVERT: r 88 MET cc_start: 0.8134 (mtp) cc_final: 0.7575 (mtt) REVERT: r 102 LYS cc_start: 0.8958 (mtmt) cc_final: 0.8440 (ttmm) REVERT: r 156 ARG cc_start: 0.8025 (mmt90) cc_final: 0.7794 (mmt90) REVERT: r 187 LEU cc_start: 0.9449 (OUTLIER) cc_final: 0.9183 (pp) REVERT: s 102 LYS cc_start: 0.8672 (ttmm) cc_final: 0.8240 (ttmm) REVERT: s 132 TYR cc_start: 0.8912 (m-80) cc_final: 0.8381 (m-80) REVERT: s 196 GLN cc_start: 0.8253 (mt0) cc_final: 0.7956 (mt0) REVERT: t 58 ILE cc_start: 0.8650 (mt) cc_final: 0.8417 (mt) REVERT: t 99 ARG cc_start: 0.8856 (ttm110) cc_final: 0.8464 (ttm110) REVERT: t 102 LYS cc_start: 0.8802 (mttp) cc_final: 0.8524 (mtmm) REVERT: u 82 ARG cc_start: 0.8225 (ttt180) cc_final: 0.7825 (ttt180) REVERT: u 102 LYS cc_start: 0.8995 (mtmt) cc_final: 0.8599 (mtmm) REVERT: u 114 GLU cc_start: 0.8020 (pt0) cc_final: 0.7615 (pt0) REVERT: u 156 ARG cc_start: 0.8337 (mmt90) cc_final: 0.8001 (mmt90) REVERT: u 175 PHE cc_start: 0.8755 (m-80) cc_final: 0.8424 (m-80) REVERT: v 56 TYR cc_start: 0.8375 (m-80) cc_final: 0.7935 (m-80) REVERT: v 82 ARG cc_start: 0.8356 (ttt180) cc_final: 0.7946 (ttt180) outliers start: 239 outliers final: 174 residues processed: 2019 average time/residue: 0.8253 time to fit residues: 2716.3599 Evaluate side-chains 1978 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 1791 time to evaluate : 6.319 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 267 MET Chi-restraints excluded: chain A residue 288 SER Chi-restraints excluded: chain A residue 328 GLN Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 255 LYS Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 298 THR Chi-restraints excluded: chain B residue 345 SER Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 267 MET Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 294 MET Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 355 VAL Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 229 ASN Chi-restraints excluded: chain D residue 288 SER Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 229 ASN Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 333 ASP Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 355 VAL Chi-restraints excluded: chain F residue 288 SER Chi-restraints excluded: chain F residue 294 MET Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 229 ASN Chi-restraints excluded: chain G residue 288 SER Chi-restraints excluded: chain G residue 345 SER Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 255 LYS Chi-restraints excluded: chain H residue 272 LEU Chi-restraints excluded: chain H residue 288 SER Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 345 SER Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 267 MET Chi-restraints excluded: chain I residue 288 SER Chi-restraints excluded: chain I residue 334 VAL Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain I residue 355 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 272 LEU Chi-restraints excluded: chain J residue 288 SER Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 355 VAL Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 288 SER Chi-restraints excluded: chain K residue 355 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 274 VAL Chi-restraints excluded: chain L residue 288 SER Chi-restraints excluded: chain L residue 294 MET Chi-restraints excluded: chain L residue 345 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 274 VAL Chi-restraints excluded: chain M residue 288 SER Chi-restraints excluded: chain M residue 320 LYS Chi-restraints excluded: chain M residue 355 VAL Chi-restraints excluded: chain N residue 181 LYS Chi-restraints excluded: chain N residue 229 ASN Chi-restraints excluded: chain N residue 232 ILE Chi-restraints excluded: chain N residue 288 SER Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 263 GLN Chi-restraints excluded: chain O residue 267 MET Chi-restraints excluded: chain O residue 288 SER Chi-restraints excluded: chain O residue 294 MET Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 229 ASN Chi-restraints excluded: chain P residue 272 LEU Chi-restraints excluded: chain P residue 308 LYS Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 288 SER Chi-restraints excluded: chain Q residue 304 GLU Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain R residue 193 MET Chi-restraints excluded: chain R residue 229 ASN Chi-restraints excluded: chain R residue 238 THR Chi-restraints excluded: chain R residue 274 VAL Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 294 MET Chi-restraints excluded: chain R residue 345 SER Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 267 MET Chi-restraints excluded: chain S residue 288 SER Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 255 LYS Chi-restraints excluded: chain T residue 288 SER Chi-restraints excluded: chain T residue 334 VAL Chi-restraints excluded: chain T residue 355 VAL Chi-restraints excluded: chain U residue 288 SER Chi-restraints excluded: chain U residue 294 MET Chi-restraints excluded: chain U residue 334 VAL Chi-restraints excluded: chain U residue 345 SER Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 180 GLU Chi-restraints excluded: chain V residue 229 ASN Chi-restraints excluded: chain V residue 272 LEU Chi-restraints excluded: chain V residue 283 MET Chi-restraints excluded: chain V residue 288 SER Chi-restraints excluded: chain V residue 345 SER Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 229 ASN Chi-restraints excluded: chain W residue 333 ASP Chi-restraints excluded: chain W residue 345 SER Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 229 ASN Chi-restraints excluded: chain X residue 288 SER Chi-restraints excluded: chain X residue 294 MET Chi-restraints excluded: chain X residue 345 SER Chi-restraints excluded: chain X residue 355 VAL Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 181 ASP Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 181 ASP Chi-restraints excluded: chain a residue 114 GLU Chi-restraints excluded: chain a residue 125 SER Chi-restraints excluded: chain b residue 57 SER Chi-restraints excluded: chain b residue 119 THR Chi-restraints excluded: chain b residue 125 SER Chi-restraints excluded: chain b residue 144 LYS Chi-restraints excluded: chain b residue 181 ASP Chi-restraints excluded: chain c residue 76 GLN Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 125 SER Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain d residue 21 LYS Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 181 ASP Chi-restraints excluded: chain e residue 114 GLU Chi-restraints excluded: chain e residue 181 ASP Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain f residue 181 ASP Chi-restraints excluded: chain g residue 21 LYS Chi-restraints excluded: chain g residue 57 SER Chi-restraints excluded: chain g residue 130 ILE Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain j residue 30 GLU Chi-restraints excluded: chain j residue 130 ILE Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain k residue 181 ASP Chi-restraints excluded: chain l residue 144 LYS Chi-restraints excluded: chain l residue 181 ASP Chi-restraints excluded: chain l residue 187 LEU Chi-restraints excluded: chain m residue 21 LYS Chi-restraints excluded: chain m residue 57 SER Chi-restraints excluded: chain m residue 102 LYS Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain n residue 181 ASP Chi-restraints excluded: chain o residue 102 LYS Chi-restraints excluded: chain o residue 130 ILE Chi-restraints excluded: chain o residue 148 LEU Chi-restraints excluded: chain o residue 181 ASP Chi-restraints excluded: chain p residue 30 GLU Chi-restraints excluded: chain p residue 146 VAL Chi-restraints excluded: chain p residue 181 ASP Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 181 ASP Chi-restraints excluded: chain r residue 181 ASP Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain s residue 21 LYS Chi-restraints excluded: chain s residue 181 ASP Chi-restraints excluded: chain t residue 104 ARG Chi-restraints excluded: chain t residue 125 SER Chi-restraints excluded: chain t residue 146 VAL Chi-restraints excluded: chain t residue 181 ASP Chi-restraints excluded: chain u residue 125 SER Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 146 VAL Chi-restraints excluded: chain u residue 148 LEU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 164 ILE Chi-restraints excluded: chain v residue 181 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 778 optimal weight: 0.9990 chunk 819 optimal weight: 0.2980 chunk 748 optimal weight: 0.9980 chunk 797 optimal weight: 5.9990 chunk 480 optimal weight: 3.9990 chunk 347 optimal weight: 2.9990 chunk 626 optimal weight: 3.9990 chunk 244 optimal weight: 5.9990 chunk 720 optimal weight: 0.0570 chunk 754 optimal weight: 0.0870 chunk 794 optimal weight: 3.9990 overall best weight: 0.4878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 ASN E 318 ASN ** E 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 229 ASN F 328 GLN ** G 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 263 GLN I 328 GLN L 185 GLN L 328 GLN M 290 ASN O 328 GLN Q 318 ASN R 328 GLN S 318 ASN U 318 ASN W 318 ASN ** W 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 328 GLN Y 40 GLN ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 196 GLN b 87 GLN ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 40 GLN ** d 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 40 GLN e 43 ASN ** e 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 196 GLN ** f 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 GLN i 196 GLN k 43 ASN ** l 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 43 ASN ** m 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 40 GLN ** p 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 43 ASN q 87 GLN q 196 GLN r 111 GLN ** r 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 76 GLN ** s 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 29 GLN ** t 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 40 GLN ** u 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.4026 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.052 74160 Z= 0.154 Angle : 0.521 7.614 100392 Z= 0.274 Chirality : 0.042 0.170 10944 Planarity : 0.003 0.036 13200 Dihedral : 4.106 20.926 10152 Min Nonbonded Distance : 2.329 Molprobity Statistics. All-atom Clashscore : 8.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer: Outliers : 2.46 % Allowed : 17.31 % Favored : 80.23 % 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: -0.50 (0.09), residues: 8976 helix: 0.69 (0.09), residues: 3336 sheet: -1.13 (0.11), residues: 2136 loop : -0.62 (0.11), residues: 3504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP K 206 HIS 0.003 0.001 HIS c 147 PHE 0.013 0.001 PHE R 250 TYR 0.025 0.001 TYR K 346 ARG 0.010 0.000 ARG r 112 *********************** 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 2085 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 190 poor density : 1895 time to evaluate : 6.126 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 218 LYS cc_start: 0.8144 (mppt) cc_final: 0.7879 (mppt) REVERT: A 290 ASN cc_start: 0.8262 (t0) cc_final: 0.8062 (t0) REVERT: A 298 THR cc_start: 0.8426 (t) cc_final: 0.8181 (p) REVERT: A 340 ARG cc_start: 0.7215 (mtp-110) cc_final: 0.6854 (ttp80) REVERT: B 186 VAL cc_start: 0.8571 (t) cc_final: 0.8224 (p) REVERT: B 195 TYR cc_start: 0.8583 (m-80) cc_final: 0.8338 (m-80) REVERT: B 208 ARG cc_start: 0.8465 (mtp180) cc_final: 0.8186 (mtp85) REVERT: B 294 MET cc_start: 0.8399 (ptp) cc_final: 0.7955 (mtt) REVERT: B 298 THR cc_start: 0.8286 (t) cc_final: 0.8000 (p) REVERT: C 340 ARG cc_start: 0.6996 (mtp-110) cc_final: 0.6779 (mtp-110) REVERT: C 361 LEU cc_start: 0.9032 (tp) cc_final: 0.8802 (tp) REVERT: D 180 GLU cc_start: 0.7637 (OUTLIER) cc_final: 0.7155 (pm20) REVERT: D 269 LYS cc_start: 0.8229 (tptp) cc_final: 0.8016 (tptp) REVERT: D 290 ASN cc_start: 0.8432 (t0) cc_final: 0.8178 (t0) REVERT: D 320 LYS cc_start: 0.7835 (pttm) cc_final: 0.7582 (ptpp) REVERT: E 290 ASN cc_start: 0.8369 (t0) cc_final: 0.8077 (t0) REVERT: F 179 GLN cc_start: 0.8193 (tm-30) cc_final: 0.7832 (tm-30) REVERT: G 218 LYS cc_start: 0.8191 (mppt) cc_final: 0.7920 (mtmm) REVERT: G 290 ASN cc_start: 0.8243 (t0) cc_final: 0.7920 (t0) REVERT: G 340 ARG cc_start: 0.7197 (mtp-110) cc_final: 0.6851 (ttp80) REVERT: H 208 ARG cc_start: 0.8472 (mtp180) cc_final: 0.8165 (mtp85) REVERT: H 298 THR cc_start: 0.8434 (t) cc_final: 0.8087 (p) REVERT: I 290 ASN cc_start: 0.8678 (t0) cc_final: 0.8360 (t0) REVERT: I 347 TYR cc_start: 0.8021 (t80) cc_final: 0.7635 (t80) REVERT: J 195 TYR cc_start: 0.8486 (m-80) cc_final: 0.8265 (m-80) REVERT: J 290 ASN cc_start: 0.8557 (t0) cc_final: 0.8277 (t0) REVERT: J 333 ASP cc_start: 0.8225 (OUTLIER) cc_final: 0.7885 (m-30) REVERT: L 179 GLN cc_start: 0.8105 (tm-30) cc_final: 0.7734 (tm-30) REVERT: L 208 ARG cc_start: 0.8249 (mtp180) cc_final: 0.8003 (mtp180) REVERT: L 229 ASN cc_start: 0.8766 (OUTLIER) cc_final: 0.8164 (m-40) REVERT: M 255 LYS cc_start: 0.7981 (tttp) cc_final: 0.7488 (tptt) REVERT: M 270 LYS cc_start: 0.8521 (tptp) cc_final: 0.8279 (tptp) REVERT: M 340 ARG cc_start: 0.7389 (mtp-110) cc_final: 0.6985 (ttp80) REVERT: N 208 ARG cc_start: 0.8487 (mtp180) cc_final: 0.8172 (mtp85) REVERT: N 232 ILE cc_start: 0.8786 (OUTLIER) cc_final: 0.8532 (mp) REVERT: N 237 ASP cc_start: 0.7570 (m-30) cc_final: 0.7312 (m-30) REVERT: N 278 LYS cc_start: 0.8300 (mtpp) cc_final: 0.8050 (mtmt) REVERT: N 294 MET cc_start: 0.8604 (mtp) cc_final: 0.8344 (mtt) REVERT: O 176 LEU cc_start: 0.9291 (mt) cc_final: 0.9051 (mt) REVERT: O 218 LYS cc_start: 0.8173 (mppt) cc_final: 0.7820 (mtmm) REVERT: O 269 LYS cc_start: 0.8013 (tptp) cc_final: 0.7736 (tmmt) REVERT: O 278 LYS cc_start: 0.8312 (mtpp) cc_final: 0.8026 (mtpt) REVERT: O 340 ARG cc_start: 0.6949 (mtp-110) cc_final: 0.6712 (mtp-110) REVERT: O 347 TYR cc_start: 0.8014 (t80) cc_final: 0.7580 (t80) REVERT: P 238 THR cc_start: 0.9103 (m) cc_final: 0.8726 (p) REVERT: P 265 ASN cc_start: 0.7316 (m-40) cc_final: 0.7074 (m-40) REVERT: P 290 ASN cc_start: 0.8570 (t0) cc_final: 0.8271 (t0) REVERT: P 341 GLN cc_start: 0.8623 (mt0) cc_final: 0.8379 (mt0) REVERT: Q 225 GLU cc_start: 0.7608 (tt0) cc_final: 0.7237 (tt0) REVERT: Q 304 GLU cc_start: 0.8440 (OUTLIER) cc_final: 0.7789 (tp30) REVERT: R 229 ASN cc_start: 0.8763 (OUTLIER) cc_final: 0.8204 (m-40) REVERT: R 270 LYS cc_start: 0.8496 (tptp) cc_final: 0.8265 (tptp) REVERT: S 255 LYS cc_start: 0.8499 (tptm) cc_final: 0.8160 (tptp) REVERT: S 290 ASN cc_start: 0.8325 (t0) cc_final: 0.8030 (t0) REVERT: S 340 ARG cc_start: 0.7331 (mtp-110) cc_final: 0.6976 (ttp80) REVERT: T 298 THR cc_start: 0.8483 (t) cc_final: 0.8157 (p) REVERT: T 333 ASP cc_start: 0.8079 (m-30) cc_final: 0.7721 (m-30) REVERT: U 218 LYS cc_start: 0.8138 (mppt) cc_final: 0.7790 (mtmm) REVERT: U 347 TYR cc_start: 0.8008 (t80) cc_final: 0.7608 (t80) REVERT: U 361 LEU cc_start: 0.8972 (tp) cc_final: 0.8764 (tp) REVERT: V 181 LYS cc_start: 0.8296 (ptpt) cc_final: 0.7923 (pttm) REVERT: V 290 ASN cc_start: 0.8590 (t0) cc_final: 0.8322 (t0) REVERT: X 179 GLN cc_start: 0.8177 (tm-30) cc_final: 0.7914 (tm-30) REVERT: X 229 ASN cc_start: 0.8746 (OUTLIER) cc_final: 0.8085 (m-40) REVERT: Y 76 GLN cc_start: 0.8500 (mm-40) cc_final: 0.8172 (mm-40) REVERT: Y 102 LYS cc_start: 0.8718 (mtmt) cc_final: 0.8290 (ttmm) REVERT: Y 156 ARG cc_start: 0.8265 (mmt90) cc_final: 0.7910 (mmt90) REVERT: Z 40 GLN cc_start: 0.8442 (mt0) cc_final: 0.8138 (mt0) REVERT: Z 56 TYR cc_start: 0.8579 (m-80) cc_final: 0.7966 (m-80) REVERT: Z 102 LYS cc_start: 0.8815 (mttt) cc_final: 0.8308 (ttmm) REVERT: b 58 ILE cc_start: 0.8636 (mt) cc_final: 0.8421 (mt) REVERT: b 166 ASP cc_start: 0.8136 (m-30) cc_final: 0.7930 (m-30) REVERT: c 82 ARG cc_start: 0.8366 (mtp180) cc_final: 0.7742 (ttt180) REVERT: c 101 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7289 (mt-10) REVERT: c 156 ARG cc_start: 0.8069 (mmt90) cc_final: 0.7833 (mmt90) REVERT: d 21 LYS cc_start: 0.8141 (OUTLIER) cc_final: 0.7847 (mtpt) REVERT: d 72 ILE cc_start: 0.9397 (mm) cc_final: 0.9193 (mt) REVERT: d 102 LYS cc_start: 0.8598 (mtmt) cc_final: 0.8168 (ttmm) REVERT: e 49 ILE cc_start: 0.8816 (mm) cc_final: 0.8574 (mt) REVERT: e 76 GLN cc_start: 0.8445 (mt0) cc_final: 0.8108 (mm-40) REVERT: e 82 ARG cc_start: 0.8122 (mtp180) cc_final: 0.7734 (ttt180) REVERT: e 102 LYS cc_start: 0.8767 (mtmt) cc_final: 0.8332 (ttmm) REVERT: f 40 GLN cc_start: 0.8487 (mt0) cc_final: 0.8161 (mt0) REVERT: f 56 TYR cc_start: 0.8588 (m-80) cc_final: 0.8011 (m-80) REVERT: f 111 GLN cc_start: 0.9016 (mt0) cc_final: 0.8644 (mt0) REVERT: f 156 ARG cc_start: 0.8066 (mmt90) cc_final: 0.7769 (mmt90) REVERT: f 196 GLN cc_start: 0.8197 (mt0) cc_final: 0.7855 (mt0) REVERT: g 102 LYS cc_start: 0.8565 (ttmp) cc_final: 0.8317 (ttmm) REVERT: g 130 ILE cc_start: 0.9390 (OUTLIER) cc_final: 0.9170 (mm) REVERT: g 177 ASP cc_start: 0.7362 (p0) cc_final: 0.7040 (p0) REVERT: i 102 LYS cc_start: 0.8808 (mttt) cc_final: 0.8547 (mtmm) REVERT: i 110 GLU cc_start: 0.8339 (pt0) cc_final: 0.8114 (pt0) REVERT: i 156 ARG cc_start: 0.8102 (mmt90) cc_final: 0.7835 (mmt90) REVERT: j 56 TYR cc_start: 0.8421 (m-80) cc_final: 0.8064 (m-80) REVERT: j 72 ILE cc_start: 0.9345 (mm) cc_final: 0.9127 (mt) REVERT: k 82 ARG cc_start: 0.8088 (mtp180) cc_final: 0.7882 (ttt180) REVERT: k 102 LYS cc_start: 0.8600 (mtmt) cc_final: 0.8165 (ttmm) REVERT: l 56 TYR cc_start: 0.8478 (m-80) cc_final: 0.8061 (m-10) REVERT: l 82 ARG cc_start: 0.8346 (ttt180) cc_final: 0.8101 (ttt180) REVERT: l 102 LYS cc_start: 0.8721 (mttt) cc_final: 0.8336 (ttmm) REVERT: l 111 GLN cc_start: 0.8738 (mt0) cc_final: 0.8432 (mt0) REVERT: l 156 ARG cc_start: 0.8064 (mmt90) cc_final: 0.7709 (mmt90) REVERT: l 187 LEU cc_start: 0.9425 (OUTLIER) cc_final: 0.9195 (pp) REVERT: m 82 ARG cc_start: 0.8355 (mtp180) cc_final: 0.8138 (mtp180) REVERT: m 168 LYS cc_start: 0.9122 (mtpt) cc_final: 0.8892 (mttt) REVERT: m 196 GLN cc_start: 0.8210 (mt0) cc_final: 0.7895 (mt0) REVERT: o 102 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8394 (ttmt) REVERT: p 72 ILE cc_start: 0.9383 (mm) cc_final: 0.9127 (mt) REVERT: p 175 PHE cc_start: 0.8507 (m-80) cc_final: 0.8190 (m-80) REVERT: q 82 ARG cc_start: 0.8183 (mtp180) cc_final: 0.7796 (ttt180) REVERT: q 102 LYS cc_start: 0.8683 (mtmt) cc_final: 0.8181 (ttmt) REVERT: q 156 ARG cc_start: 0.8303 (mmt90) cc_final: 0.7990 (mmt90) REVERT: r 40 GLN cc_start: 0.8384 (mt0) cc_final: 0.8067 (mt0) REVERT: r 56 TYR cc_start: 0.8452 (m-80) cc_final: 0.8096 (m-80) REVERT: r 88 MET cc_start: 0.8023 (mtp) cc_final: 0.7665 (mtt) REVERT: r 102 LYS cc_start: 0.8966 (mtmt) cc_final: 0.8435 (ttmm) REVERT: r 187 LEU cc_start: 0.9436 (OUTLIER) cc_final: 0.9164 (pp) REVERT: s 88 MET cc_start: 0.7906 (mtp) cc_final: 0.7664 (mtp) REVERT: s 102 LYS cc_start: 0.8636 (ttmm) cc_final: 0.8338 (ttmm) REVERT: s 196 GLN cc_start: 0.8211 (mt0) cc_final: 0.7917 (mt0) REVERT: t 58 ILE cc_start: 0.8643 (mt) cc_final: 0.8401 (mt) REVERT: t 76 GLN cc_start: 0.8595 (mm-40) cc_final: 0.8234 (mt0) REVERT: t 102 LYS cc_start: 0.8789 (mttp) cc_final: 0.8508 (mtmm) REVERT: t 130 ILE cc_start: 0.9064 (mm) cc_final: 0.8853 (mt) REVERT: u 82 ARG cc_start: 0.8225 (ttt180) cc_final: 0.7752 (ttt180) REVERT: u 102 LYS cc_start: 0.8978 (mtmt) cc_final: 0.8631 (mtmm) REVERT: u 114 GLU cc_start: 0.8031 (pt0) cc_final: 0.7685 (pt0) REVERT: u 156 ARG cc_start: 0.8150 (mmt90) cc_final: 0.7832 (mmt90) REVERT: v 56 TYR cc_start: 0.8258 (m-80) cc_final: 0.7907 (m-80) REVERT: v 82 ARG cc_start: 0.8179 (ttt180) cc_final: 0.7977 (ttt180) outliers start: 190 outliers final: 137 residues processed: 2008 average time/residue: 0.7873 time to fit residues: 2541.8875 Evaluate side-chains 1920 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 149 poor density : 1771 time to evaluate : 6.429 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 267 MET Chi-restraints excluded: chain A residue 288 SER Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 255 LYS Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 294 MET Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 355 VAL Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 229 ASN Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 229 ASN Chi-restraints excluded: chain E residue 333 ASP Chi-restraints excluded: chain F residue 294 MET Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 288 SER Chi-restraints excluded: chain G residue 320 LYS Chi-restraints excluded: chain G residue 345 SER Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 255 LYS Chi-restraints excluded: chain H residue 288 SER Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 345 SER Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 267 MET Chi-restraints excluded: chain I residue 294 MET Chi-restraints excluded: chain I residue 334 VAL Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain I residue 355 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 272 LEU Chi-restraints excluded: chain J residue 288 SER Chi-restraints excluded: chain J residue 333 ASP Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 355 VAL Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain K residue 355 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 267 MET Chi-restraints excluded: chain L residue 272 LEU Chi-restraints excluded: chain L residue 274 VAL Chi-restraints excluded: chain L residue 294 MET Chi-restraints excluded: chain L residue 345 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 288 SER Chi-restraints excluded: chain M residue 320 LYS Chi-restraints excluded: chain M residue 355 VAL Chi-restraints excluded: chain N residue 232 ILE Chi-restraints excluded: chain N residue 355 VAL Chi-restraints excluded: chain O residue 267 MET Chi-restraints excluded: chain O residue 294 MET Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 229 ASN Chi-restraints excluded: chain P residue 288 SER Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 304 GLU Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain R residue 180 GLU Chi-restraints excluded: chain R residue 193 MET Chi-restraints excluded: chain R residue 229 ASN Chi-restraints excluded: chain R residue 294 MET Chi-restraints excluded: chain R residue 345 SER Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 181 LYS Chi-restraints excluded: chain S residue 267 MET Chi-restraints excluded: chain S residue 320 LYS Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 255 LYS Chi-restraints excluded: chain T residue 334 VAL Chi-restraints excluded: chain T residue 355 VAL Chi-restraints excluded: chain U residue 294 MET Chi-restraints excluded: chain U residue 345 SER Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 229 ASN Chi-restraints excluded: chain V residue 272 LEU Chi-restraints excluded: chain V residue 288 SER Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 229 ASN Chi-restraints excluded: chain W residue 333 ASP Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 229 ASN Chi-restraints excluded: chain X residue 294 MET Chi-restraints excluded: chain X residue 345 SER Chi-restraints excluded: chain X residue 355 VAL Chi-restraints excluded: chain Y residue 114 GLU Chi-restraints excluded: chain Y residue 181 ASP Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain Z residue 181 ASP Chi-restraints excluded: chain a residue 114 GLU Chi-restraints excluded: chain a residue 125 SER Chi-restraints excluded: chain a residue 164 ILE Chi-restraints excluded: chain a residue 181 ASP Chi-restraints excluded: chain b residue 125 SER Chi-restraints excluded: chain b residue 144 LYS Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 125 SER Chi-restraints excluded: chain d residue 21 LYS Chi-restraints excluded: chain d residue 181 ASP Chi-restraints excluded: chain e residue 30 GLU Chi-restraints excluded: chain e residue 114 GLU Chi-restraints excluded: chain e residue 181 ASP Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain g residue 21 LYS Chi-restraints excluded: chain g residue 130 ILE Chi-restraints excluded: chain g residue 181 ASP Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain j residue 30 GLU Chi-restraints excluded: chain j residue 130 ILE Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain k residue 181 ASP Chi-restraints excluded: chain l residue 144 LYS Chi-restraints excluded: chain l residue 181 ASP Chi-restraints excluded: chain l residue 187 LEU Chi-restraints excluded: chain m residue 21 LYS Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain o residue 102 LYS Chi-restraints excluded: chain o residue 130 ILE Chi-restraints excluded: chain o residue 148 LEU Chi-restraints excluded: chain o residue 181 ASP Chi-restraints excluded: chain p residue 30 GLU Chi-restraints excluded: chain p residue 181 ASP Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain q residue 181 ASP Chi-restraints excluded: chain r residue 181 ASP Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain s residue 49 ILE Chi-restraints excluded: chain s residue 114 GLU Chi-restraints excluded: chain s residue 181 ASP Chi-restraints excluded: chain t residue 146 VAL Chi-restraints excluded: chain t residue 181 ASP Chi-restraints excluded: chain u residue 36 ILE Chi-restraints excluded: chain u residue 125 SER Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 146 VAL Chi-restraints excluded: chain u residue 148 LEU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain v residue 164 ILE Chi-restraints excluded: chain v residue 181 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 523 optimal weight: 7.9990 chunk 843 optimal weight: 0.9990 chunk 514 optimal weight: 0.9980 chunk 400 optimal weight: 0.0020 chunk 586 optimal weight: 2.9990 chunk 884 optimal weight: 0.4980 chunk 814 optimal weight: 4.9990 chunk 704 optimal weight: 4.9990 chunk 73 optimal weight: 0.1980 chunk 544 optimal weight: 6.9990 chunk 431 optimal weight: 0.9980 overall best weight: 0.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 ASN C 263 GLN C 318 ASN C 328 GLN D 319 HIS E 318 ASN ** F 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 229 ASN F 328 GLN ** G 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 328 GLN I 263 GLN I 328 GLN K 309 GLN L 328 GLN O 263 GLN O 328 GLN R 328 GLN S 318 ASN U 263 GLN U 318 ASN W 318 ASN X 328 GLN Y 40 GLN ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 196 GLN ** a 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 196 GLN b 87 GLN ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 40 GLN e 43 ASN ** e 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 40 GLN ** g 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 GLN j 111 GLN ** l 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 40 GLN m 43 ASN ** m 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 40 GLN ** p 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 43 ASN q 111 GLN ** r 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 196 GLN s 76 GLN ** s 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 29 GLN ** t 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 111 GLN ** u 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8078 moved from start: 0.4125 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 74160 Z= 0.158 Angle : 0.531 8.751 100392 Z= 0.278 Chirality : 0.042 0.168 10944 Planarity : 0.003 0.077 13200 Dihedral : 4.053 20.554 10151 Min Nonbonded Distance : 2.341 Molprobity Statistics. All-atom Clashscore : 8.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.76 % Favored : 97.24 % Rotamer: Outliers : 2.25 % Allowed : 18.05 % Favored : 79.70 % 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: -0.24 (0.09), residues: 8976 helix: 0.96 (0.09), residues: 3312 sheet: -1.03 (0.11), residues: 2136 loop : -0.51 (0.11), residues: 3528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP K 350 HIS 0.003 0.001 HIS c 147 PHE 0.016 0.001 PHE R 250 TYR 0.023 0.001 TYR A 314 ARG 0.011 0.000 ARG r 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 2017 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 1843 time to evaluate : 6.152 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 340 ARG cc_start: 0.7202 (mtp-110) cc_final: 0.6865 (ttp80) REVERT: B 195 TYR cc_start: 0.8570 (m-80) cc_final: 0.8340 (m-80) REVERT: B 208 ARG cc_start: 0.8456 (mtp180) cc_final: 0.8166 (mtp85) REVERT: B 298 THR cc_start: 0.8181 (OUTLIER) cc_final: 0.7913 (p) REVERT: C 298 THR cc_start: 0.8364 (t) cc_final: 0.8135 (p) REVERT: C 340 ARG cc_start: 0.6967 (mtp-110) cc_final: 0.6748 (mtp-110) REVERT: C 361 LEU cc_start: 0.9008 (tp) cc_final: 0.8784 (tp) REVERT: D 180 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7506 (pm20) REVERT: D 290 ASN cc_start: 0.8404 (t0) cc_final: 0.8146 (t0) REVERT: E 290 ASN cc_start: 0.8354 (t0) cc_final: 0.8078 (t0) REVERT: F 179 GLN cc_start: 0.8162 (tm-30) cc_final: 0.7823 (tm-30) REVERT: G 218 LYS cc_start: 0.8188 (mppt) cc_final: 0.7919 (mtmm) REVERT: G 340 ARG cc_start: 0.7141 (mtp-110) cc_final: 0.6822 (ttp80) REVERT: H 208 ARG cc_start: 0.8463 (mtp180) cc_final: 0.8153 (mtp85) REVERT: H 298 THR cc_start: 0.8190 (t) cc_final: 0.7928 (p) REVERT: I 298 THR cc_start: 0.8367 (t) cc_final: 0.8109 (p) REVERT: I 347 TYR cc_start: 0.8030 (t80) cc_final: 0.7625 (t80) REVERT: J 195 TYR cc_start: 0.8488 (m-80) cc_final: 0.8272 (m-80) REVERT: J 265 ASN cc_start: 0.7297 (m-40) cc_final: 0.7083 (m-40) REVERT: J 290 ASN cc_start: 0.8483 (t0) cc_final: 0.8236 (t0) REVERT: J 333 ASP cc_start: 0.8094 (OUTLIER) cc_final: 0.7602 (m-30) REVERT: K 362 LYS cc_start: 0.8090 (mmtt) cc_final: 0.7883 (mmtt) REVERT: L 179 GLN cc_start: 0.8113 (tm-30) cc_final: 0.7747 (tm-30) REVERT: L 186 VAL cc_start: 0.8411 (t) cc_final: 0.7889 (p) REVERT: L 208 ARG cc_start: 0.8238 (mtp180) cc_final: 0.7994 (mtp180) REVERT: L 229 ASN cc_start: 0.8771 (OUTLIER) cc_final: 0.8186 (m-40) REVERT: M 255 LYS cc_start: 0.7980 (tttp) cc_final: 0.7634 (tptt) REVERT: M 340 ARG cc_start: 0.7371 (mtp-110) cc_final: 0.6971 (ttp80) REVERT: N 208 ARG cc_start: 0.8452 (mtp180) cc_final: 0.8177 (mtp85) REVERT: N 237 ASP cc_start: 0.7426 (m-30) cc_final: 0.7184 (m-30) REVERT: O 176 LEU cc_start: 0.9282 (mt) cc_final: 0.9042 (mt) REVERT: O 218 LYS cc_start: 0.8133 (mppt) cc_final: 0.7783 (mtmm) REVERT: O 221 ARG cc_start: 0.8154 (mtp-110) cc_final: 0.7708 (mtp85) REVERT: O 269 LYS cc_start: 0.7956 (tptp) cc_final: 0.7743 (tmmt) REVERT: O 278 LYS cc_start: 0.8307 (mtpp) cc_final: 0.8028 (mtpt) REVERT: O 298 THR cc_start: 0.8459 (t) cc_final: 0.8125 (t) REVERT: O 340 ARG cc_start: 0.6926 (mtp-110) cc_final: 0.6711 (mtp-110) REVERT: O 347 TYR cc_start: 0.8004 (t80) cc_final: 0.7579 (t80) REVERT: P 238 THR cc_start: 0.9073 (m) cc_final: 0.8690 (p) REVERT: P 290 ASN cc_start: 0.8434 (t0) cc_final: 0.8150 (t0) REVERT: P 341 GLN cc_start: 0.8643 (mt0) cc_final: 0.8379 (mt0) REVERT: Q 225 GLU cc_start: 0.7605 (tt0) cc_final: 0.7379 (tt0) REVERT: Q 237 ASP cc_start: 0.7405 (m-30) cc_final: 0.7109 (m-30) REVERT: Q 304 GLU cc_start: 0.8454 (OUTLIER) cc_final: 0.7832 (tp30) REVERT: R 229 ASN cc_start: 0.8771 (OUTLIER) cc_final: 0.8222 (m-40) REVERT: R 270 LYS cc_start: 0.8566 (tptp) cc_final: 0.8355 (tptp) REVERT: S 255 LYS cc_start: 0.8439 (tptm) cc_final: 0.8127 (tptp) REVERT: S 290 ASN cc_start: 0.8321 (t0) cc_final: 0.8032 (t0) REVERT: S 340 ARG cc_start: 0.7186 (mtp-110) cc_final: 0.6708 (ttp80) REVERT: T 230 LYS cc_start: 0.8706 (ptmt) cc_final: 0.8493 (ptpt) REVERT: T 298 THR cc_start: 0.8443 (t) cc_final: 0.8135 (p) REVERT: T 333 ASP cc_start: 0.8000 (m-30) cc_final: 0.7634 (m-30) REVERT: U 218 LYS cc_start: 0.8114 (mppt) cc_final: 0.7752 (mtmm) REVERT: U 298 THR cc_start: 0.8398 (t) cc_final: 0.8120 (p) REVERT: U 347 TYR cc_start: 0.8053 (t80) cc_final: 0.7731 (t80) REVERT: V 245 TYR cc_start: 0.8838 (p90) cc_final: 0.8554 (p90) REVERT: V 290 ASN cc_start: 0.8547 (t0) cc_final: 0.8249 (t0) REVERT: X 179 GLN cc_start: 0.8189 (tm-30) cc_final: 0.7941 (tm-30) REVERT: X 229 ASN cc_start: 0.8758 (OUTLIER) cc_final: 0.8174 (m-40) REVERT: Y 76 GLN cc_start: 0.8488 (mm-40) cc_final: 0.8176 (mm-40) REVERT: Y 102 LYS cc_start: 0.8684 (mtmt) cc_final: 0.8230 (ttmt) REVERT: Z 40 GLN cc_start: 0.8447 (mt0) cc_final: 0.8114 (mt0) REVERT: Z 56 TYR cc_start: 0.8565 (m-80) cc_final: 0.7915 (m-80) REVERT: Z 88 MET cc_start: 0.7910 (mtp) cc_final: 0.7391 (mtt) REVERT: Z 102 LYS cc_start: 0.8812 (mttt) cc_final: 0.8333 (ttmm) REVERT: c 82 ARG cc_start: 0.8281 (mtp180) cc_final: 0.7780 (ttt180) REVERT: c 101 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7275 (mt-10) REVERT: c 156 ARG cc_start: 0.8087 (mmt90) cc_final: 0.7862 (mmt90) REVERT: d 21 LYS cc_start: 0.8127 (OUTLIER) cc_final: 0.7870 (mtpt) REVERT: d 56 TYR cc_start: 0.8383 (m-80) cc_final: 0.7950 (m-80) REVERT: d 102 LYS cc_start: 0.8582 (mtmt) cc_final: 0.8178 (ttmm) REVERT: e 49 ILE cc_start: 0.8788 (mm) cc_final: 0.8548 (mt) REVERT: e 73 LYS cc_start: 0.9018 (ttpp) cc_final: 0.8767 (ttpt) REVERT: e 76 GLN cc_start: 0.8440 (mt0) cc_final: 0.8133 (mm-40) REVERT: e 82 ARG cc_start: 0.8130 (mtp180) cc_final: 0.7767 (ttt180) REVERT: e 102 LYS cc_start: 0.8707 (mtmt) cc_final: 0.8275 (ttmm) REVERT: e 196 GLN cc_start: 0.8191 (mt0) cc_final: 0.7703 (mt0) REVERT: f 40 GLN cc_start: 0.8459 (mt0) cc_final: 0.8121 (mt0) REVERT: f 56 TYR cc_start: 0.8587 (m-80) cc_final: 0.8005 (m-80) REVERT: f 88 MET cc_start: 0.7895 (mtp) cc_final: 0.7367 (mtt) REVERT: f 111 GLN cc_start: 0.9027 (mt0) cc_final: 0.8615 (mt0) REVERT: f 156 ARG cc_start: 0.8033 (mmt90) cc_final: 0.7729 (mmt90) REVERT: f 196 GLN cc_start: 0.8295 (mt0) cc_final: 0.7997 (mt0) REVERT: g 130 ILE cc_start: 0.9387 (OUTLIER) cc_final: 0.9162 (mm) REVERT: g 196 GLN cc_start: 0.8095 (mt0) cc_final: 0.7763 (mt0) REVERT: i 102 LYS cc_start: 0.8846 (mttt) cc_final: 0.8578 (mtmm) REVERT: i 112 ARG cc_start: 0.8320 (ttt-90) cc_final: 0.8075 (ttt180) REVERT: i 114 GLU cc_start: 0.7843 (tt0) cc_final: 0.7610 (tt0) REVERT: i 156 ARG cc_start: 0.8089 (mmt90) cc_final: 0.7817 (mmt90) REVERT: j 21 LYS cc_start: 0.8130 (OUTLIER) cc_final: 0.7869 (mtpt) REVERT: j 56 TYR cc_start: 0.8401 (m-80) cc_final: 0.8060 (m-80) REVERT: j 72 ILE cc_start: 0.9340 (mm) cc_final: 0.9134 (mt) REVERT: k 82 ARG cc_start: 0.8072 (mtp180) cc_final: 0.7863 (ttt180) REVERT: k 102 LYS cc_start: 0.8559 (mtmt) cc_final: 0.8142 (ttmm) REVERT: l 56 TYR cc_start: 0.8457 (m-80) cc_final: 0.7978 (m-10) REVERT: l 82 ARG cc_start: 0.8315 (ttt180) cc_final: 0.8099 (ttt180) REVERT: l 88 MET cc_start: 0.7763 (mtp) cc_final: 0.7252 (mtt) REVERT: l 102 LYS cc_start: 0.8724 (mttt) cc_final: 0.8342 (ttmm) REVERT: l 111 GLN cc_start: 0.8729 (mt0) cc_final: 0.8474 (mt0) REVERT: l 156 ARG cc_start: 0.8038 (mmt90) cc_final: 0.7699 (mmt90) REVERT: m 196 GLN cc_start: 0.8215 (mt0) cc_final: 0.7919 (mt0) REVERT: n 99 ARG cc_start: 0.8564 (ttm110) cc_final: 0.8145 (ttm110) REVERT: n 102 LYS cc_start: 0.8748 (ttmm) cc_final: 0.8140 (mttp) REVERT: o 102 LYS cc_start: 0.9018 (OUTLIER) cc_final: 0.8493 (ttmt) REVERT: o 156 ARG cc_start: 0.7939 (mmt90) cc_final: 0.7711 (mmt90) REVERT: p 56 TYR cc_start: 0.8343 (m-80) cc_final: 0.7923 (m-80) REVERT: p 72 ILE cc_start: 0.9379 (mm) cc_final: 0.9125 (mt) REVERT: p 175 PHE cc_start: 0.8498 (m-80) cc_final: 0.8197 (m-80) REVERT: q 33 ASN cc_start: 0.9141 (m-40) cc_final: 0.8789 (m-40) REVERT: q 82 ARG cc_start: 0.8184 (mtp180) cc_final: 0.7835 (ttt180) REVERT: q 102 LYS cc_start: 0.8732 (mtmt) cc_final: 0.8238 (ttmt) REVERT: q 156 ARG cc_start: 0.8291 (mmt90) cc_final: 0.7989 (mmt90) REVERT: r 40 GLN cc_start: 0.8415 (mt0) cc_final: 0.8083 (mt0) REVERT: r 56 TYR cc_start: 0.8361 (m-80) cc_final: 0.8039 (m-80) REVERT: r 88 MET cc_start: 0.8206 (mtp) cc_final: 0.7832 (mtt) REVERT: r 101 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7639 (mt-10) REVERT: r 102 LYS cc_start: 0.8960 (mtmt) cc_final: 0.8443 (ttmm) REVERT: r 187 LEU cc_start: 0.9435 (OUTLIER) cc_final: 0.9223 (pp) REVERT: s 76 GLN cc_start: 0.8422 (OUTLIER) cc_final: 0.8012 (mm-40) REVERT: s 102 LYS cc_start: 0.8623 (ttmm) cc_final: 0.8327 (ttmm) REVERT: s 196 GLN cc_start: 0.8194 (mt0) cc_final: 0.7904 (mt0) REVERT: t 58 ILE cc_start: 0.8630 (mt) cc_final: 0.8407 (mt) REVERT: t 76 GLN cc_start: 0.8594 (mm-40) cc_final: 0.8251 (mt0) REVERT: t 102 LYS cc_start: 0.8798 (mttp) cc_final: 0.8522 (mtmm) REVERT: u 82 ARG cc_start: 0.8200 (ttt180) cc_final: 0.7856 (ttt180) REVERT: u 102 LYS cc_start: 0.8972 (mtmt) cc_final: 0.8618 (mtmm) REVERT: u 114 GLU cc_start: 0.8072 (pt0) cc_final: 0.7585 (pt0) REVERT: u 156 ARG cc_start: 0.8123 (mmt90) cc_final: 0.7830 (mmt90) REVERT: v 56 TYR cc_start: 0.8251 (m-80) cc_final: 0.7914 (m-80) REVERT: v 72 ILE cc_start: 0.9367 (mm) cc_final: 0.9139 (mt) REVERT: v 82 ARG cc_start: 0.8161 (ttt180) cc_final: 0.7927 (ttt180) outliers start: 174 outliers final: 120 residues processed: 1943 average time/residue: 0.7819 time to fit residues: 2438.7391 Evaluate side-chains 1918 residues out of total 7776 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 1785 time to evaluate : 6.165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 355 VAL Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 298 THR Chi-restraints excluded: chain B residue 355 VAL Chi-restraints excluded: chain C residue 263 GLN Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain C residue 294 MET Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 355 VAL Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 229 ASN Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 345 SER Chi-restraints excluded: chain D residue 355 VAL Chi-restraints excluded: chain E residue 229 ASN Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 333 ASP Chi-restraints excluded: chain F residue 294 MET Chi-restraints excluded: chain F residue 355 VAL Chi-restraints excluded: chain G residue 328 GLN Chi-restraints excluded: chain G residue 345 SER Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain H residue 288 SER Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 345 SER Chi-restraints excluded: chain H residue 355 VAL Chi-restraints excluded: chain I residue 263 GLN Chi-restraints excluded: chain I residue 267 MET Chi-restraints excluded: chain I residue 288 SER Chi-restraints excluded: chain I residue 294 MET Chi-restraints excluded: chain I residue 334 VAL Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain I residue 355 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 272 LEU Chi-restraints excluded: chain J residue 288 SER Chi-restraints excluded: chain J residue 333 ASP Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 355 VAL Chi-restraints excluded: chain K residue 229 ASN Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 267 MET Chi-restraints excluded: chain L residue 294 MET Chi-restraints excluded: chain L residue 345 SER Chi-restraints excluded: chain L residue 355 VAL Chi-restraints excluded: chain M residue 355 VAL Chi-restraints excluded: chain O residue 263 GLN Chi-restraints excluded: chain O residue 294 MET Chi-restraints excluded: chain O residue 345 SER Chi-restraints excluded: chain O residue 355 VAL Chi-restraints excluded: chain P residue 229 ASN Chi-restraints excluded: chain P residue 272 LEU Chi-restraints excluded: chain P residue 288 SER Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 355 VAL Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 304 GLU Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain R residue 229 ASN Chi-restraints excluded: chain R residue 294 MET Chi-restraints excluded: chain R residue 334 VAL Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 181 LYS Chi-restraints excluded: chain S residue 320 LYS Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 255 LYS Chi-restraints excluded: chain T residue 265 ASN Chi-restraints excluded: chain T residue 334 VAL Chi-restraints excluded: chain U residue 263 GLN Chi-restraints excluded: chain U residue 288 SER Chi-restraints excluded: chain U residue 294 MET Chi-restraints excluded: chain U residue 345 SER Chi-restraints excluded: chain U residue 355 VAL Chi-restraints excluded: chain V residue 272 LEU Chi-restraints excluded: chain V residue 288 SER Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 229 ASN Chi-restraints excluded: chain W residue 333 ASP Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 229 ASN Chi-restraints excluded: chain X residue 294 MET Chi-restraints excluded: chain X residue 345 SER Chi-restraints excluded: chain X residue 355 VAL Chi-restraints excluded: chain Y residue 181 ASP Chi-restraints excluded: chain Z residue 114 GLU Chi-restraints excluded: chain a residue 114 GLU Chi-restraints excluded: chain a residue 125 SER Chi-restraints excluded: chain a residue 181 ASP Chi-restraints excluded: chain b residue 144 LYS Chi-restraints excluded: chain c residue 114 GLU Chi-restraints excluded: chain c residue 125 SER Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain d residue 21 LYS Chi-restraints excluded: chain e residue 114 GLU Chi-restraints excluded: chain e residue 181 ASP Chi-restraints excluded: chain f residue 114 GLU Chi-restraints excluded: chain g residue 21 LYS Chi-restraints excluded: chain g residue 114 GLU Chi-restraints excluded: chain g residue 130 ILE Chi-restraints excluded: chain g residue 181 ASP Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain j residue 21 LYS Chi-restraints excluded: chain j residue 30 GLU Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain k residue 114 GLU Chi-restraints excluded: chain l residue 181 ASP Chi-restraints excluded: chain m residue 21 LYS Chi-restraints excluded: chain m residue 43 ASN Chi-restraints excluded: chain m residue 114 GLU Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain o residue 102 LYS Chi-restraints excluded: chain o residue 130 ILE Chi-restraints excluded: chain o residue 148 LEU Chi-restraints excluded: chain o residue 181 ASP Chi-restraints excluded: chain p residue 25 LYS Chi-restraints excluded: chain p residue 30 GLU Chi-restraints excluded: chain p residue 181 ASP Chi-restraints excluded: chain q residue 114 GLU Chi-restraints excluded: chain r residue 181 ASP Chi-restraints excluded: chain r residue 187 LEU Chi-restraints excluded: chain s residue 49 ILE Chi-restraints excluded: chain s residue 76 GLN Chi-restraints excluded: chain s residue 114 GLU Chi-restraints excluded: chain s residue 181 ASP Chi-restraints excluded: chain t residue 181 ASP Chi-restraints excluded: chain u residue 30 GLU Chi-restraints excluded: chain u residue 36 ILE Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 146 VAL Chi-restraints excluded: chain u residue 148 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 888 random chunks: chunk 559 optimal weight: 6.9990 chunk 750 optimal weight: 0.0070 chunk 215 optimal weight: 0.9990 chunk 649 optimal weight: 1.9990 chunk 104 optimal weight: 3.9990 chunk 195 optimal weight: 5.9990 chunk 705 optimal weight: 4.9990 chunk 295 optimal weight: 3.9990 chunk 724 optimal weight: 3.9990 chunk 89 optimal weight: 0.6980 chunk 129 optimal weight: 5.9990 overall best weight: 1.5404 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 ASN A 328 GLN C 263 GLN E 318 ASN E 328 GLN F 229 ASN F 328 GLN G 318 ASN H 263 GLN I 263 GLN I 328 GLN L 328 GLN M 318 ASN M 328 GLN N 341 GLN O 318 ASN O 328 GLN ** Q 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 328 GLN S 263 GLN S 318 ASN U 263 GLN ** U 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 328 GLN W 318 ASN W 328 GLN X 328 GLN Y 40 GLN ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 196 GLN a 111 GLN ** a 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 87 GLN ** b 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 196 GLN ** f 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 GLN ** l 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 40 GLN m 43 ASN m 111 GLN ** m 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 43 ASN q 196 GLN ** r 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 196 GLN s 76 GLN s 87 GLN s 111 GLN ** s 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 40 GLN ** u 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3573 r_free = 0.3573 target = 0.141143 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.117496 restraints weight = 89575.243| |-----------------------------------------------------------------------------| r_work (start): 0.3233 rms_B_bonded: 2.11 r_work: 0.3091 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.2923 rms_B_bonded: 4.69 restraints_weight: 0.2500 r_work (final): 0.2923 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8445 moved from start: 0.4118 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 74160 Z= 0.233 Angle : 0.566 8.669 100392 Z= 0.295 Chirality : 0.043 0.167 10944 Planarity : 0.003 0.075 13200 Dihedral : 4.151 20.334 10148 Min Nonbonded Distance : 2.351 Molprobity Statistics. All-atom Clashscore : 8.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 2.45 % Allowed : 18.21 % Favored : 79.35 % 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: -0.33 (0.09), residues: 8976 helix: 0.94 (0.09), residues: 3336 sheet: -1.18 (0.11), residues: 2208 loop : -0.52 (0.11), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP K 206 HIS 0.004 0.001 HIS P 249 PHE 0.014 0.002 PHE R 250 TYR 0.024 0.001 TYR A 314 ARG 0.011 0.000 ARG r 112 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 33906.01 seconds wall clock time: 577 minutes 57.64 seconds (34677.64 seconds total)