Starting phenix.real_space_refine on Sat Sep 28 04:33:57 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5o09_3726/09_2024/5o09_3726.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5o09_3726/09_2024/5o09_3726.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5o09_3726/09_2024/5o09_3726.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5o09_3726/09_2024/5o09_3726.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5o09_3726/09_2024/5o09_3726.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5o09_3726/09_2024/5o09_3726.cif" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.032 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: 5 Type Number sf(0) Gaussians P 32 5.49 5 S 296 5.16 5 C 42536 2.51 5 N 11744 2.21 5 O 12816 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 408 residue(s): 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 67424 Number of models: 1 Model: "" Number of chains: 5 Chain: "1A" Number of atoms: 3307 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3307 Classifications: {'peptide': 433} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 410} Chain: "1B" Number of atoms: 3167 Number of conformers: 1 Conformer: "" Number of residues, atoms: 410, 3167 Classifications: {'peptide': 410} Link IDs: {'CIS': 1, 'PCIS': 2, 'PTRANS': 13, 'TRANS': 393} Chain breaks: 2 Chain: "1C" Number of atoms: 1898 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1898 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 234} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "1A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "1B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Restraints were copied for chains: 3C, 5C, 7C, 2C, 4C, 6C, 8C, 3B, 5B, 7B, 2B, 4B, 6B, 8B, 3A, 5A, 7A, 2A, 4A, 6A, 8A Time building chain proxies: 16.21, per 1000 atoms: 0.24 Number of scatterers: 67424 At special positions: 0 Unit cell: (188.94, 187.6, 221.1, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 296 16.00 P 32 15.00 O 12816 8.00 N 11744 7.00 C 42536 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: 12.97 Conformation dependent library (CDL) restraints added in 6.7 seconds 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16064 Finding SS restraints... Secondary structure from input PDB file: 352 helices and 72 sheets defined 54.0% alpha, 12.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.49 Creating SS restraints... Processing helix chain '1A' and resid 12 through 30 removed outlier: 3.533A pdb=" N SER1A 21 " --> pdb=" O GLN1A 17 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS1A 24 " --> pdb=" O ALA1A 20 " (cutoff:3.500A) Processing helix chain '1A' and resid 48 through 51 removed outlier: 3.725A pdb=" N SER1A 51 " --> pdb=" O ASN1A 48 " (cutoff:3.500A) No H-bonds generated for 'chain '1A' and resid 48 through 51' Processing helix chain '1A' and resid 77 through 84 Processing helix chain '1A' and resid 104 through 109 removed outlier: 3.671A pdb=" N GLY1A 108 " --> pdb=" O ASN1A 104 " (cutoff:3.500A) Processing helix chain '1A' and resid 111 through 131 Proline residue: 1A 118 - end of helix removed outlier: 3.518A pdb=" N SER1A 122 " --> pdb=" O PRO1A 118 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N TYR1A 126 " --> pdb=" O SER1A 122 " (cutoff:3.500A) Processing helix chain '1A' and resid 150 through 157 removed outlier: 3.649A pdb=" N GLU1A 157 " --> pdb=" O ALA1A 153 " (cutoff:3.500A) Processing helix chain '1A' and resid 184 through 199 removed outlier: 3.934A pdb=" N VAL1A 190 " --> pdb=" O PRO1A 186 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN1A 194 " --> pdb=" O VAL1A 190 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N THR1A 195 " --> pdb=" O PHE1A 191 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG1A 197 " --> pdb=" O LEU1A 193 " (cutoff:3.500A) Processing helix chain '1A' and resid 209 through 217 removed outlier: 3.713A pdb=" N ALA1A 215 " --> pdb=" O LEU1A 211 " (cutoff:3.500A) Processing helix chain '1A' and resid 225 through 238 removed outlier: 3.807A pdb=" N LEU1A 231 " --> pdb=" O ASP1A 227 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR1A 234 " --> pdb=" O ASN1A 230 " (cutoff:3.500A) Processing helix chain '1A' and resid 241 through 246 Processing helix chain '1A' and resid 255 through 261 Processing helix chain '1A' and resid 291 through 300 removed outlier: 3.765A pdb=" N ILE1A 296 " --> pdb=" O ILE1A 292 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS1A 297 " --> pdb=" O GLU1A 293 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N PHE1A 300 " --> pdb=" O ILE1A 296 " (cutoff:3.500A) Processing helix chain '1A' and resid 301 through 305 removed outlier: 4.319A pdb=" N VAL1A 305 " --> pdb=" O ASN1A 302 " (cutoff:3.500A) Processing helix chain '1A' and resid 310 through 314 Processing helix chain '1A' and resid 335 through 344 removed outlier: 3.622A pdb=" N GLU1A 342 " --> pdb=" O ALA1A 338 " (cutoff:3.500A) Processing helix chain '1A' and resid 378 through 396 removed outlier: 3.540A pdb=" N LEU1A 383 " --> pdb=" O ILE1A 379 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG1A 385 " --> pdb=" O ARG1A 381 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU1A 393 " --> pdb=" O ASN1A 389 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ARG1A 396 " --> pdb=" O LYS1A 392 " (cutoff:3.500A) Processing helix chain '1A' and resid 409 through 433 removed outlier: 3.573A pdb=" N TYR1A 427 " --> pdb=" O LEU1A 423 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU1A 432 " --> pdb=" O GLN1A 428 " (cutoff:3.500A) Processing helix chain '1B' and resid 9 through 21 removed outlier: 3.625A pdb=" N GLY1B 13 " --> pdb=" O VAL1B 9 " (cutoff:3.500A) Processing helix chain '1B' and resid 23 through 28 Processing helix chain '1B' and resid 72 through 81 removed outlier: 3.671A pdb=" N GLY1B 80 " --> pdb=" O ARG1B 76 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ASP1B 81 " --> pdb=" O ILE1B 77 " (cutoff:3.500A) Processing helix chain '1B' and resid 101 through 107 Processing helix chain '1B' and resid 113 through 126 removed outlier: 3.574A pdb=" N SER1B 123 " --> pdb=" O ASN1B 119 " (cutoff:3.500A) Processing helix chain '1B' and resid 147 through 160 removed outlier: 3.601A pdb=" N GLU1B 154 " --> pdb=" O SER1B 150 " (cutoff:3.500A) Processing helix chain '1B' and resid 181 through 197 removed outlier: 3.910A pdb=" N ILE1B 187 " --> pdb=" O PRO1B 183 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARG1B 192 " --> pdb=" O LEU1B 188 " (cutoff:3.500A) Processing helix chain '1B' and resid 205 through 216 removed outlier: 3.650A pdb=" N ALA1B 212 " --> pdb=" O LEU1B 208 " (cutoff:3.500A) Processing helix chain '1B' and resid 225 through 237 removed outlier: 3.574A pdb=" N ILE1B 229 " --> pdb=" O LEU1B 225 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N THR1B 237 " --> pdb=" O VAL1B 233 " (cutoff:3.500A) Processing helix chain '1B' and resid 249 through 254 removed outlier: 3.699A pdb=" N VAL1B 254 " --> pdb=" O SER1B 251 " (cutoff:3.500A) Processing helix chain '1B' and resid 288 through 294 Processing helix chain '1B' and resid 324 through 328 removed outlier: 3.510A pdb=" N ASP1B 327 " --> pdb=" O LYS1B 324 " (cutoff:3.500A) Processing helix chain '1B' and resid 329 through 337 removed outlier: 3.514A pdb=" N LYS1B 335 " --> pdb=" O ALA1B 331 " (cutoff:3.500A) Processing helix chain '1B' and resid 373 through 391 removed outlier: 3.660A pdb=" N VAL1B 377 " --> pdb=" O GLY1B 373 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N PHE1B 385 " --> pdb=" O LEU1B 381 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ILE1B 387 " --> pdb=" O ALA1B 383 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASP1B 390 " --> pdb=" O ASP1B 386 " (cutoff:3.500A) Processing helix chain '1B' and resid 395 through 400 Processing helix chain '1B' and resid 404 through 424 removed outlier: 3.634A pdb=" N ALA1B 411 " --> pdb=" O MET1B 407 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN1B 414 " --> pdb=" O LYS1B 410 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ILE1B 415 " --> pdb=" O ALA1B 411 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG1B 423 " --> pdb=" O ALA1B 419 " (cutoff:3.500A) Processing helix chain '1C' and resid 3 through 26 Processing helix chain '1C' and resid 29 through 47 removed outlier: 3.594A pdb=" N LEU1C 33 " --> pdb=" O ARG1C 29 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL1C 39 " --> pdb=" O GLU1C 35 " (cutoff:3.500A) Processing helix chain '1C' and resid 49 through 67 Processing helix chain '1C' and resid 71 through 90 Processing helix chain '1C' and resid 91 through 109 Processing helix chain '1C' and resid 114 through 131 Processing helix chain '1C' and resid 133 through 152 Processing helix chain '1C' and resid 156 through 173 Processing helix chain '1C' and resid 175 through 192 removed outlier: 3.823A pdb=" N ASN1C 192 " --> pdb=" O ALA1C 188 " (cutoff:3.500A) Processing helix chain '1C' and resid 199 through 217 removed outlier: 4.120A pdb=" N LEU1C 203 " --> pdb=" O ASP1C 199 " (cutoff:3.500A) Processing helix chain '1C' and resid 219 through 237 Processing helix chain '2A' and resid 12 through 30 removed outlier: 3.532A pdb=" N SER2A 21 " --> pdb=" O GLN2A 17 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS2A 24 " --> pdb=" O ALA2A 20 " (cutoff:3.500A) Processing helix chain '2A' and resid 48 through 51 removed outlier: 3.724A pdb=" N SER2A 51 " --> pdb=" O ASN2A 48 " (cutoff:3.500A) No H-bonds generated for 'chain '2A' and resid 48 through 51' Processing helix chain '2A' and resid 77 through 84 Processing helix chain '2A' and resid 104 through 109 removed outlier: 3.672A pdb=" N GLY2A 108 " --> pdb=" O ASN2A 104 " (cutoff:3.500A) Processing helix chain '2A' and resid 111 through 131 Proline residue: 2A 118 - end of helix removed outlier: 3.518A pdb=" N SER2A 122 " --> pdb=" O PRO2A 118 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N TYR2A 126 " --> pdb=" O SER2A 122 " (cutoff:3.500A) Processing helix chain '2A' and resid 150 through 157 removed outlier: 3.650A pdb=" N GLU2A 157 " --> pdb=" O ALA2A 153 " (cutoff:3.500A) Processing helix chain '2A' and resid 184 through 199 removed outlier: 3.934A pdb=" N VAL2A 190 " --> pdb=" O PRO2A 186 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN2A 194 " --> pdb=" O VAL2A 190 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N THR2A 195 " --> pdb=" O PHE2A 191 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG2A 197 " --> pdb=" O LEU2A 193 " (cutoff:3.500A) Processing helix chain '2A' and resid 209 through 217 removed outlier: 3.713A pdb=" N ALA2A 215 " --> pdb=" O LEU2A 211 " (cutoff:3.500A) Processing helix chain '2A' and resid 225 through 238 removed outlier: 3.806A pdb=" N LEU2A 231 " --> pdb=" O ASP2A 227 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR2A 234 " --> pdb=" O ASN2A 230 " (cutoff:3.500A) Processing helix chain '2A' and resid 241 through 246 Processing helix chain '2A' and resid 255 through 261 Processing helix chain '2A' and resid 291 through 300 removed outlier: 3.766A pdb=" N ILE2A 296 " --> pdb=" O ILE2A 292 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS2A 297 " --> pdb=" O GLU2A 293 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N PHE2A 300 " --> pdb=" O ILE2A 296 " (cutoff:3.500A) Processing helix chain '2A' and resid 301 through 305 removed outlier: 4.320A pdb=" N VAL2A 305 " --> pdb=" O ASN2A 302 " (cutoff:3.500A) Processing helix chain '2A' and resid 310 through 314 Processing helix chain '2A' and resid 335 through 344 removed outlier: 3.622A pdb=" N GLU2A 342 " --> pdb=" O ALA2A 338 " (cutoff:3.500A) Processing helix chain '2A' and resid 378 through 396 removed outlier: 3.540A pdb=" N LEU2A 383 " --> pdb=" O ILE2A 379 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG2A 385 " --> pdb=" O ARG2A 381 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU2A 393 " --> pdb=" O ASN2A 389 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ARG2A 396 " --> pdb=" O LYS2A 392 " (cutoff:3.500A) Processing helix chain '2A' and resid 409 through 433 removed outlier: 3.573A pdb=" N TYR2A 427 " --> pdb=" O LEU2A 423 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU2A 432 " --> pdb=" O GLN2A 428 " (cutoff:3.500A) Processing helix chain '2B' and resid 9 through 21 removed outlier: 3.626A pdb=" N GLY2B 13 " --> pdb=" O VAL2B 9 " (cutoff:3.500A) Processing helix chain '2B' and resid 23 through 28 Processing helix chain '2B' and resid 72 through 81 removed outlier: 3.670A pdb=" N GLY2B 80 " --> pdb=" O ARG2B 76 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ASP2B 81 " --> pdb=" O ILE2B 77 " (cutoff:3.500A) Processing helix chain '2B' and resid 101 through 107 Processing helix chain '2B' and resid 113 through 126 removed outlier: 3.574A pdb=" N SER2B 123 " --> pdb=" O ASN2B 119 " (cutoff:3.500A) Processing helix chain '2B' and resid 147 through 160 removed outlier: 3.601A pdb=" N GLU2B 154 " --> pdb=" O SER2B 150 " (cutoff:3.500A) Processing helix chain '2B' and resid 181 through 197 removed outlier: 3.909A pdb=" N ILE2B 187 " --> pdb=" O PRO2B 183 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARG2B 192 " --> pdb=" O LEU2B 188 " (cutoff:3.500A) Processing helix chain '2B' and resid 205 through 216 removed outlier: 3.650A pdb=" N ALA2B 212 " --> pdb=" O LEU2B 208 " (cutoff:3.500A) Processing helix chain '2B' and resid 225 through 237 removed outlier: 3.575A pdb=" N ILE2B 229 " --> pdb=" O LEU2B 225 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N THR2B 237 " --> pdb=" O VAL2B 233 " (cutoff:3.500A) Processing helix chain '2B' and resid 249 through 254 removed outlier: 3.699A pdb=" N VAL2B 254 " --> pdb=" O SER2B 251 " (cutoff:3.500A) Processing helix chain '2B' and resid 288 through 294 Processing helix chain '2B' and resid 324 through 328 removed outlier: 3.510A pdb=" N ASP2B 327 " --> pdb=" O LYS2B 324 " (cutoff:3.500A) Processing helix chain '2B' and resid 329 through 337 removed outlier: 3.515A pdb=" N LYS2B 335 " --> pdb=" O ALA2B 331 " (cutoff:3.500A) Processing helix chain '2B' and resid 373 through 391 removed outlier: 3.661A pdb=" N VAL2B 377 " --> pdb=" O GLY2B 373 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE2B 385 " --> pdb=" O LEU2B 381 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ILE2B 387 " --> pdb=" O ALA2B 383 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASP2B 390 " --> pdb=" O ASP2B 386 " (cutoff:3.500A) Processing helix chain '2B' and resid 395 through 400 Processing helix chain '2B' and resid 404 through 424 removed outlier: 3.634A pdb=" N ALA2B 411 " --> pdb=" O MET2B 407 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN2B 414 " --> pdb=" O LYS2B 410 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE2B 415 " --> pdb=" O ALA2B 411 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG2B 423 " --> pdb=" O ALA2B 419 " (cutoff:3.500A) Processing helix chain '2C' and resid 3 through 26 Processing helix chain '2C' and resid 29 through 47 removed outlier: 3.594A pdb=" N LEU2C 33 " --> pdb=" O ARG2C 29 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL2C 39 " --> pdb=" O GLU2C 35 " (cutoff:3.500A) Processing helix chain '2C' and resid 49 through 67 Processing helix chain '2C' and resid 71 through 90 Processing helix chain '2C' and resid 91 through 109 Processing helix chain '2C' and resid 114 through 131 Processing helix chain '2C' and resid 133 through 152 Processing helix chain '2C' and resid 156 through 173 Processing helix chain '2C' and resid 175 through 192 removed outlier: 3.822A pdb=" N ASN2C 192 " --> pdb=" O ALA2C 188 " (cutoff:3.500A) Processing helix chain '2C' and resid 199 through 217 removed outlier: 4.120A pdb=" N LEU2C 203 " --> pdb=" O ASP2C 199 " (cutoff:3.500A) Processing helix chain '2C' and resid 219 through 237 Processing helix chain '3A' and resid 12 through 30 removed outlier: 3.533A pdb=" N SER3A 21 " --> pdb=" O GLN3A 17 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS3A 24 " --> pdb=" O ALA3A 20 " (cutoff:3.500A) Processing helix chain '3A' and resid 48 through 51 removed outlier: 3.725A pdb=" N SER3A 51 " --> pdb=" O ASN3A 48 " (cutoff:3.500A) No H-bonds generated for 'chain '3A' and resid 48 through 51' Processing helix chain '3A' and resid 77 through 84 Processing helix chain '3A' and resid 104 through 109 removed outlier: 3.672A pdb=" N GLY3A 108 " --> pdb=" O ASN3A 104 " (cutoff:3.500A) Processing helix chain '3A' and resid 111 through 131 Proline residue: 3A 118 - end of helix removed outlier: 3.518A pdb=" N SER3A 122 " --> pdb=" O PRO3A 118 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N TYR3A 126 " --> pdb=" O SER3A 122 " (cutoff:3.500A) Processing helix chain '3A' and resid 150 through 157 removed outlier: 3.650A pdb=" N GLU3A 157 " --> pdb=" O ALA3A 153 " (cutoff:3.500A) Processing helix chain '3A' and resid 184 through 199 removed outlier: 3.934A pdb=" N VAL3A 190 " --> pdb=" O PRO3A 186 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN3A 194 " --> pdb=" O VAL3A 190 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N THR3A 195 " --> pdb=" O PHE3A 191 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG3A 197 " --> pdb=" O LEU3A 193 " (cutoff:3.500A) Processing helix chain '3A' and resid 209 through 217 removed outlier: 3.713A pdb=" N ALA3A 215 " --> pdb=" O LEU3A 211 " (cutoff:3.500A) Processing helix chain '3A' and resid 225 through 238 removed outlier: 3.806A pdb=" N LEU3A 231 " --> pdb=" O ASP3A 227 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR3A 234 " --> pdb=" O ASN3A 230 " (cutoff:3.500A) Processing helix chain '3A' and resid 241 through 246 Processing helix chain '3A' and resid 255 through 261 Processing helix chain '3A' and resid 291 through 300 removed outlier: 3.766A pdb=" N ILE3A 296 " --> pdb=" O ILE3A 292 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYS3A 297 " --> pdb=" O GLU3A 293 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N PHE3A 300 " --> pdb=" O ILE3A 296 " (cutoff:3.500A) Processing helix chain '3A' and resid 301 through 305 removed outlier: 4.319A pdb=" N VAL3A 305 " --> pdb=" O ASN3A 302 " (cutoff:3.500A) Processing helix chain '3A' and resid 310 through 314 Processing helix chain '3A' and resid 335 through 344 removed outlier: 3.622A pdb=" N GLU3A 342 " --> pdb=" O ALA3A 338 " (cutoff:3.500A) Processing helix chain '3A' and resid 378 through 396 removed outlier: 3.540A pdb=" N LEU3A 383 " --> pdb=" O ILE3A 379 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG3A 385 " --> pdb=" O ARG3A 381 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU3A 393 " --> pdb=" O ASN3A 389 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ARG3A 396 " --> pdb=" O LYS3A 392 " (cutoff:3.500A) Processing helix chain '3A' and resid 409 through 433 removed outlier: 3.573A pdb=" N TYR3A 427 " --> pdb=" O LEU3A 423 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU3A 432 " --> pdb=" O GLN3A 428 " (cutoff:3.500A) Processing helix chain '3B' and resid 9 through 21 removed outlier: 3.625A pdb=" N GLY3B 13 " --> pdb=" O VAL3B 9 " (cutoff:3.500A) Processing helix chain '3B' and resid 23 through 28 Processing helix chain '3B' and resid 72 through 81 removed outlier: 3.670A pdb=" N GLY3B 80 " --> pdb=" O ARG3B 76 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ASP3B 81 " --> pdb=" O ILE3B 77 " (cutoff:3.500A) Processing helix chain '3B' and resid 101 through 107 Processing helix chain '3B' and resid 113 through 126 removed outlier: 3.574A pdb=" N SER3B 123 " --> pdb=" O ASN3B 119 " (cutoff:3.500A) Processing helix chain '3B' and resid 147 through 160 removed outlier: 3.601A pdb=" N GLU3B 154 " --> pdb=" O SER3B 150 " (cutoff:3.500A) Processing helix chain '3B' and resid 181 through 197 removed outlier: 3.909A pdb=" N ILE3B 187 " --> pdb=" O PRO3B 183 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARG3B 192 " --> pdb=" O LEU3B 188 " (cutoff:3.500A) Processing helix chain '3B' and resid 205 through 216 removed outlier: 3.650A pdb=" N ALA3B 212 " --> pdb=" O LEU3B 208 " (cutoff:3.500A) Processing helix chain '3B' and resid 225 through 237 removed outlier: 3.575A pdb=" N ILE3B 229 " --> pdb=" O LEU3B 225 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N THR3B 237 " --> pdb=" O VAL3B 233 " (cutoff:3.500A) Processing helix chain '3B' and resid 249 through 254 removed outlier: 3.699A pdb=" N VAL3B 254 " --> pdb=" O SER3B 251 " (cutoff:3.500A) Processing helix chain '3B' and resid 288 through 294 Processing helix chain '3B' and resid 324 through 328 removed outlier: 3.510A pdb=" N ASP3B 327 " --> pdb=" O LYS3B 324 " (cutoff:3.500A) Processing helix chain '3B' and resid 329 through 337 removed outlier: 3.515A pdb=" N LYS3B 335 " --> pdb=" O ALA3B 331 " (cutoff:3.500A) Processing helix chain '3B' and resid 373 through 391 removed outlier: 3.660A pdb=" N VAL3B 377 " --> pdb=" O GLY3B 373 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE3B 385 " --> pdb=" O LEU3B 381 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ILE3B 387 " --> pdb=" O ALA3B 383 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASP3B 390 " --> pdb=" O ASP3B 386 " (cutoff:3.500A) Processing helix chain '3B' and resid 395 through 400 Processing helix chain '3B' and resid 404 through 424 removed outlier: 3.634A pdb=" N ALA3B 411 " --> pdb=" O MET3B 407 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN3B 414 " --> pdb=" O LYS3B 410 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE3B 415 " --> pdb=" O ALA3B 411 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG3B 423 " --> pdb=" O ALA3B 419 " (cutoff:3.500A) Processing helix chain '3C' and resid 3 through 26 Processing helix chain '3C' and resid 29 through 47 removed outlier: 3.595A pdb=" N LEU3C 33 " --> pdb=" O ARG3C 29 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL3C 39 " --> pdb=" O GLU3C 35 " (cutoff:3.500A) Processing helix chain '3C' and resid 49 through 67 Processing helix chain '3C' and resid 71 through 90 Processing helix chain '3C' and resid 91 through 109 Processing helix chain '3C' and resid 114 through 131 Processing helix chain '3C' and resid 133 through 152 Processing helix chain '3C' and resid 156 through 173 Processing helix chain '3C' and resid 175 through 192 removed outlier: 3.822A pdb=" N ASN3C 192 " --> pdb=" O ALA3C 188 " (cutoff:3.500A) Processing helix chain '3C' and resid 199 through 217 removed outlier: 4.119A pdb=" N LEU3C 203 " --> pdb=" O ASP3C 199 " (cutoff:3.500A) Processing helix chain '3C' and resid 219 through 237 Processing helix chain '4A' and resid 12 through 30 removed outlier: 3.533A pdb=" N SER4A 21 " --> pdb=" O GLN4A 17 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS4A 24 " --> pdb=" O ALA4A 20 " (cutoff:3.500A) Processing helix chain '4A' and resid 48 through 51 removed outlier: 3.725A pdb=" N SER4A 51 " --> pdb=" O ASN4A 48 " (cutoff:3.500A) No H-bonds generated for 'chain '4A' and resid 48 through 51' Processing helix chain '4A' and resid 77 through 84 Processing helix chain '4A' and resid 104 through 109 removed outlier: 3.671A pdb=" N GLY4A 108 " --> pdb=" O ASN4A 104 " (cutoff:3.500A) Processing helix chain '4A' and resid 111 through 131 Proline residue: 4A 118 - end of helix removed outlier: 3.518A pdb=" N SER4A 122 " --> pdb=" O PRO4A 118 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR4A 126 " --> pdb=" O SER4A 122 " (cutoff:3.500A) Processing helix chain '4A' and resid 150 through 157 removed outlier: 3.649A pdb=" N GLU4A 157 " --> pdb=" O ALA4A 153 " (cutoff:3.500A) Processing helix chain '4A' and resid 184 through 199 removed outlier: 3.934A pdb=" N VAL4A 190 " --> pdb=" O PRO4A 186 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN4A 194 " --> pdb=" O VAL4A 190 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N THR4A 195 " --> pdb=" O PHE4A 191 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG4A 197 " --> pdb=" O LEU4A 193 " (cutoff:3.500A) Processing helix chain '4A' and resid 209 through 217 removed outlier: 3.713A pdb=" N ALA4A 215 " --> pdb=" O LEU4A 211 " (cutoff:3.500A) Processing helix chain '4A' and resid 225 through 238 removed outlier: 3.806A pdb=" N LEU4A 231 " --> pdb=" O ASP4A 227 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR4A 234 " --> pdb=" O ASN4A 230 " (cutoff:3.500A) Processing helix chain '4A' and resid 241 through 246 Processing helix chain '4A' and resid 255 through 261 Processing helix chain '4A' and resid 291 through 300 removed outlier: 3.765A pdb=" N ILE4A 296 " --> pdb=" O ILE4A 292 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS4A 297 " --> pdb=" O GLU4A 293 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N PHE4A 300 " --> pdb=" O ILE4A 296 " (cutoff:3.500A) Processing helix chain '4A' and resid 301 through 305 removed outlier: 4.319A pdb=" N VAL4A 305 " --> pdb=" O ASN4A 302 " (cutoff:3.500A) Processing helix chain '4A' and resid 310 through 314 Processing helix chain '4A' and resid 335 through 344 removed outlier: 3.623A pdb=" N GLU4A 342 " --> pdb=" O ALA4A 338 " (cutoff:3.500A) Processing helix chain '4A' and resid 378 through 396 removed outlier: 3.539A pdb=" N LEU4A 383 " --> pdb=" O ILE4A 379 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG4A 385 " --> pdb=" O ARG4A 381 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU4A 393 " --> pdb=" O ASN4A 389 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ARG4A 396 " --> pdb=" O LYS4A 392 " (cutoff:3.500A) Processing helix chain '4A' and resid 409 through 433 removed outlier: 3.573A pdb=" N TYR4A 427 " --> pdb=" O LEU4A 423 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU4A 432 " --> pdb=" O GLN4A 428 " (cutoff:3.500A) Processing helix chain '4B' and resid 9 through 21 removed outlier: 3.625A pdb=" N GLY4B 13 " --> pdb=" O VAL4B 9 " (cutoff:3.500A) Processing helix chain '4B' and resid 23 through 28 Processing helix chain '4B' and resid 72 through 81 removed outlier: 3.670A pdb=" N GLY4B 80 " --> pdb=" O ARG4B 76 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ASP4B 81 " --> pdb=" O ILE4B 77 " (cutoff:3.500A) Processing helix chain '4B' and resid 101 through 107 Processing helix chain '4B' and resid 113 through 126 removed outlier: 3.574A pdb=" N SER4B 123 " --> pdb=" O ASN4B 119 " (cutoff:3.500A) Processing helix chain '4B' and resid 147 through 160 removed outlier: 3.600A pdb=" N GLU4B 154 " --> pdb=" O SER4B 150 " (cutoff:3.500A) Processing helix chain '4B' and resid 181 through 197 removed outlier: 3.909A pdb=" N ILE4B 187 " --> pdb=" O PRO4B 183 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ARG4B 192 " --> pdb=" O LEU4B 188 " (cutoff:3.500A) Processing helix chain '4B' and resid 205 through 216 removed outlier: 3.649A pdb=" N ALA4B 212 " --> pdb=" O LEU4B 208 " (cutoff:3.500A) Processing helix chain '4B' and resid 225 through 237 removed outlier: 3.575A pdb=" N ILE4B 229 " --> pdb=" O LEU4B 225 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N THR4B 237 " --> pdb=" O VAL4B 233 " (cutoff:3.500A) Processing helix chain '4B' and resid 249 through 254 removed outlier: 3.699A pdb=" N VAL4B 254 " --> pdb=" O SER4B 251 " (cutoff:3.500A) Processing helix chain '4B' and resid 288 through 294 Processing helix chain '4B' and resid 324 through 328 removed outlier: 3.510A pdb=" N ASP4B 327 " --> pdb=" O LYS4B 324 " (cutoff:3.500A) Processing helix chain '4B' and resid 329 through 337 removed outlier: 3.515A pdb=" N LYS4B 335 " --> pdb=" O ALA4B 331 " (cutoff:3.500A) Processing helix chain '4B' and resid 373 through 391 removed outlier: 3.660A pdb=" N VAL4B 377 " --> pdb=" O GLY4B 373 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE4B 385 " --> pdb=" O LEU4B 381 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ILE4B 387 " --> pdb=" O ALA4B 383 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASP4B 390 " --> pdb=" O ASP4B 386 " (cutoff:3.500A) Processing helix chain '4B' and resid 395 through 400 Processing helix chain '4B' and resid 404 through 424 removed outlier: 3.634A pdb=" N ALA4B 411 " --> pdb=" O MET4B 407 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN4B 414 " --> pdb=" O LYS4B 410 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE4B 415 " --> pdb=" O ALA4B 411 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG4B 423 " --> pdb=" O ALA4B 419 " (cutoff:3.500A) Processing helix chain '4C' and resid 3 through 26 Processing helix chain '4C' and resid 29 through 47 removed outlier: 3.594A pdb=" N LEU4C 33 " --> pdb=" O ARG4C 29 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL4C 39 " --> pdb=" O GLU4C 35 " (cutoff:3.500A) Processing helix chain '4C' and resid 49 through 67 Processing helix chain '4C' and resid 71 through 90 Processing helix chain '4C' and resid 91 through 109 Processing helix chain '4C' and resid 114 through 131 Processing helix chain '4C' and resid 133 through 152 Processing helix chain '4C' and resid 156 through 173 Processing helix chain '4C' and resid 175 through 192 removed outlier: 3.821A pdb=" N ASN4C 192 " --> pdb=" O ALA4C 188 " (cutoff:3.500A) Processing helix chain '4C' and resid 199 through 217 removed outlier: 4.119A pdb=" N LEU4C 203 " --> pdb=" O ASP4C 199 " (cutoff:3.500A) Processing helix chain '4C' and resid 219 through 237 Processing helix chain '5A' and resid 12 through 30 removed outlier: 3.533A pdb=" N SER5A 21 " --> pdb=" O GLN5A 17 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS5A 24 " --> pdb=" O ALA5A 20 " (cutoff:3.500A) Processing helix chain '5A' and resid 48 through 51 removed outlier: 3.725A pdb=" N SER5A 51 " --> pdb=" O ASN5A 48 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 48 through 51' Processing helix chain '5A' and resid 77 through 84 Processing helix chain '5A' and resid 104 through 109 removed outlier: 3.671A pdb=" N GLY5A 108 " --> pdb=" O ASN5A 104 " (cutoff:3.500A) Processing helix chain '5A' and resid 111 through 131 Proline residue: 5A 118 - end of helix removed outlier: 3.518A pdb=" N SER5A 122 " --> pdb=" O PRO5A 118 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N TYR5A 126 " --> pdb=" O SER5A 122 " (cutoff:3.500A) Processing helix chain '5A' and resid 150 through 157 removed outlier: 3.648A pdb=" N GLU5A 157 " --> pdb=" O ALA5A 153 " (cutoff:3.500A) Processing helix chain '5A' and resid 184 through 199 removed outlier: 3.934A pdb=" N VAL5A 190 " --> pdb=" O PRO5A 186 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN5A 194 " --> pdb=" O VAL5A 190 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N THR5A 195 " --> pdb=" O PHE5A 191 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG5A 197 " --> pdb=" O LEU5A 193 " (cutoff:3.500A) Processing helix chain '5A' and resid 209 through 217 removed outlier: 3.714A pdb=" N ALA5A 215 " --> pdb=" O LEU5A 211 " (cutoff:3.500A) Processing helix chain '5A' and resid 225 through 238 removed outlier: 3.806A pdb=" N LEU5A 231 " --> pdb=" O ASP5A 227 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR5A 234 " --> pdb=" O ASN5A 230 " (cutoff:3.500A) Processing helix chain '5A' and resid 241 through 246 Processing helix chain '5A' and resid 255 through 261 Processing helix chain '5A' and resid 291 through 300 removed outlier: 3.765A pdb=" N ILE5A 296 " --> pdb=" O ILE5A 292 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS5A 297 " --> pdb=" O GLU5A 293 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N PHE5A 300 " --> pdb=" O ILE5A 296 " (cutoff:3.500A) Processing helix chain '5A' and resid 301 through 305 removed outlier: 4.318A pdb=" N VAL5A 305 " --> pdb=" O ASN5A 302 " (cutoff:3.500A) Processing helix chain '5A' and resid 310 through 314 Processing helix chain '5A' and resid 335 through 344 removed outlier: 3.622A pdb=" N GLU5A 342 " --> pdb=" O ALA5A 338 " (cutoff:3.500A) Processing helix chain '5A' and resid 378 through 396 removed outlier: 3.540A pdb=" N LEU5A 383 " --> pdb=" O ILE5A 379 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG5A 385 " --> pdb=" O ARG5A 381 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU5A 393 " --> pdb=" O ASN5A 389 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ARG5A 396 " --> pdb=" O LYS5A 392 " (cutoff:3.500A) Processing helix chain '5A' and resid 409 through 433 removed outlier: 3.573A pdb=" N TYR5A 427 " --> pdb=" O LEU5A 423 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU5A 432 " --> pdb=" O GLN5A 428 " (cutoff:3.500A) Processing helix chain '5B' and resid 9 through 21 removed outlier: 3.625A pdb=" N GLY5B 13 " --> pdb=" O VAL5B 9 " (cutoff:3.500A) Processing helix chain '5B' and resid 23 through 28 Processing helix chain '5B' and resid 72 through 81 removed outlier: 3.670A pdb=" N GLY5B 80 " --> pdb=" O ARG5B 76 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ASP5B 81 " --> pdb=" O ILE5B 77 " (cutoff:3.500A) Processing helix chain '5B' and resid 101 through 107 Processing helix chain '5B' and resid 113 through 126 removed outlier: 3.574A pdb=" N SER5B 123 " --> pdb=" O ASN5B 119 " (cutoff:3.500A) Processing helix chain '5B' and resid 147 through 160 removed outlier: 3.601A pdb=" N GLU5B 154 " --> pdb=" O SER5B 150 " (cutoff:3.500A) Processing helix chain '5B' and resid 181 through 197 removed outlier: 3.910A pdb=" N ILE5B 187 " --> pdb=" O PRO5B 183 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARG5B 192 " --> pdb=" O LEU5B 188 " (cutoff:3.500A) Processing helix chain '5B' and resid 205 through 216 removed outlier: 3.650A pdb=" N ALA5B 212 " --> pdb=" O LEU5B 208 " (cutoff:3.500A) Processing helix chain '5B' and resid 225 through 237 removed outlier: 3.574A pdb=" N ILE5B 229 " --> pdb=" O LEU5B 225 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N THR5B 237 " --> pdb=" O VAL5B 233 " (cutoff:3.500A) Processing helix chain '5B' and resid 249 through 254 removed outlier: 3.699A pdb=" N VAL5B 254 " --> pdb=" O SER5B 251 " (cutoff:3.500A) Processing helix chain '5B' and resid 288 through 294 Processing helix chain '5B' and resid 324 through 328 removed outlier: 3.510A pdb=" N ASP5B 327 " --> pdb=" O LYS5B 324 " (cutoff:3.500A) Processing helix chain '5B' and resid 329 through 337 removed outlier: 3.515A pdb=" N LYS5B 335 " --> pdb=" O ALA5B 331 " (cutoff:3.500A) Processing helix chain '5B' and resid 373 through 391 removed outlier: 3.660A pdb=" N VAL5B 377 " --> pdb=" O GLY5B 373 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N PHE5B 385 " --> pdb=" O LEU5B 381 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ILE5B 387 " --> pdb=" O ALA5B 383 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASP5B 390 " --> pdb=" O ASP5B 386 " (cutoff:3.500A) Processing helix chain '5B' and resid 395 through 400 Processing helix chain '5B' and resid 404 through 424 removed outlier: 3.634A pdb=" N ALA5B 411 " --> pdb=" O MET5B 407 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN5B 414 " --> pdb=" O LYS5B 410 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ILE5B 415 " --> pdb=" O ALA5B 411 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG5B 423 " --> pdb=" O ALA5B 419 " (cutoff:3.500A) Processing helix chain '5C' and resid 3 through 26 Processing helix chain '5C' and resid 29 through 47 removed outlier: 3.594A pdb=" N LEU5C 33 " --> pdb=" O ARG5C 29 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL5C 39 " --> pdb=" O GLU5C 35 " (cutoff:3.500A) Processing helix chain '5C' and resid 49 through 67 Processing helix chain '5C' and resid 71 through 90 Processing helix chain '5C' and resid 91 through 109 Processing helix chain '5C' and resid 114 through 131 Processing helix chain '5C' and resid 133 through 152 Processing helix chain '5C' and resid 156 through 173 Processing helix chain '5C' and resid 175 through 192 removed outlier: 3.823A pdb=" N ASN5C 192 " --> pdb=" O ALA5C 188 " (cutoff:3.500A) Processing helix chain '5C' and resid 199 through 217 removed outlier: 4.120A pdb=" N LEU5C 203 " --> pdb=" O ASP5C 199 " (cutoff:3.500A) Processing helix chain '5C' and resid 219 through 237 Processing helix chain '6A' and resid 12 through 30 removed outlier: 3.532A pdb=" N SER6A 21 " --> pdb=" O GLN6A 17 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS6A 24 " --> pdb=" O ALA6A 20 " (cutoff:3.500A) Processing helix chain '6A' and resid 48 through 51 removed outlier: 3.724A pdb=" N SER6A 51 " --> pdb=" O ASN6A 48 " (cutoff:3.500A) No H-bonds generated for 'chain '6A' and resid 48 through 51' Processing helix chain '6A' and resid 77 through 84 Processing helix chain '6A' and resid 104 through 109 removed outlier: 3.672A pdb=" N GLY6A 108 " --> pdb=" O ASN6A 104 " (cutoff:3.500A) Processing helix chain '6A' and resid 111 through 131 Proline residue: 6A 118 - end of helix removed outlier: 3.518A pdb=" N SER6A 122 " --> pdb=" O PRO6A 118 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N TYR6A 126 " --> pdb=" O SER6A 122 " (cutoff:3.500A) Processing helix chain '6A' and resid 150 through 157 removed outlier: 3.650A pdb=" N GLU6A 157 " --> pdb=" O ALA6A 153 " (cutoff:3.500A) Processing helix chain '6A' and resid 184 through 199 removed outlier: 3.935A pdb=" N VAL6A 190 " --> pdb=" O PRO6A 186 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN6A 194 " --> pdb=" O VAL6A 190 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N THR6A 195 " --> pdb=" O PHE6A 191 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG6A 197 " --> pdb=" O LEU6A 193 " (cutoff:3.500A) Processing helix chain '6A' and resid 209 through 217 removed outlier: 3.714A pdb=" N ALA6A 215 " --> pdb=" O LEU6A 211 " (cutoff:3.500A) Processing helix chain '6A' and resid 225 through 238 removed outlier: 3.806A pdb=" N LEU6A 231 " --> pdb=" O ASP6A 227 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR6A 234 " --> pdb=" O ASN6A 230 " (cutoff:3.500A) Processing helix chain '6A' and resid 241 through 246 Processing helix chain '6A' and resid 255 through 261 Processing helix chain '6A' and resid 291 through 300 removed outlier: 3.766A pdb=" N ILE6A 296 " --> pdb=" O ILE6A 292 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS6A 297 " --> pdb=" O GLU6A 293 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N PHE6A 300 " --> pdb=" O ILE6A 296 " (cutoff:3.500A) Processing helix chain '6A' and resid 301 through 305 removed outlier: 4.319A pdb=" N VAL6A 305 " --> pdb=" O ASN6A 302 " (cutoff:3.500A) Processing helix chain '6A' and resid 310 through 314 Processing helix chain '6A' and resid 335 through 344 removed outlier: 3.622A pdb=" N GLU6A 342 " --> pdb=" O ALA6A 338 " (cutoff:3.500A) Processing helix chain '6A' and resid 378 through 396 removed outlier: 3.540A pdb=" N LEU6A 383 " --> pdb=" O ILE6A 379 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG6A 385 " --> pdb=" O ARG6A 381 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU6A 393 " --> pdb=" O ASN6A 389 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N ARG6A 396 " --> pdb=" O LYS6A 392 " (cutoff:3.500A) Processing helix chain '6A' and resid 409 through 433 removed outlier: 3.573A pdb=" N TYR6A 427 " --> pdb=" O LEU6A 423 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU6A 432 " --> pdb=" O GLN6A 428 " (cutoff:3.500A) Processing helix chain '6B' and resid 9 through 21 removed outlier: 3.625A pdb=" N GLY6B 13 " --> pdb=" O VAL6B 9 " (cutoff:3.500A) Processing helix chain '6B' and resid 23 through 28 Processing helix chain '6B' and resid 72 through 81 removed outlier: 3.670A pdb=" N GLY6B 80 " --> pdb=" O ARG6B 76 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ASP6B 81 " --> pdb=" O ILE6B 77 " (cutoff:3.500A) Processing helix chain '6B' and resid 101 through 107 Processing helix chain '6B' and resid 113 through 126 removed outlier: 3.574A pdb=" N SER6B 123 " --> pdb=" O ASN6B 119 " (cutoff:3.500A) Processing helix chain '6B' and resid 147 through 160 removed outlier: 3.601A pdb=" N GLU6B 154 " --> pdb=" O SER6B 150 " (cutoff:3.500A) Processing helix chain '6B' and resid 181 through 197 removed outlier: 3.909A pdb=" N ILE6B 187 " --> pdb=" O PRO6B 183 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARG6B 192 " --> pdb=" O LEU6B 188 " (cutoff:3.500A) Processing helix chain '6B' and resid 205 through 216 removed outlier: 3.650A pdb=" N ALA6B 212 " --> pdb=" O LEU6B 208 " (cutoff:3.500A) Processing helix chain '6B' and resid 225 through 237 removed outlier: 3.575A pdb=" N ILE6B 229 " --> pdb=" O LEU6B 225 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N THR6B 237 " --> pdb=" O VAL6B 233 " (cutoff:3.500A) Processing helix chain '6B' and resid 249 through 254 removed outlier: 3.699A pdb=" N VAL6B 254 " --> pdb=" O SER6B 251 " (cutoff:3.500A) Processing helix chain '6B' and resid 288 through 294 Processing helix chain '6B' and resid 324 through 328 removed outlier: 3.510A pdb=" N ASP6B 327 " --> pdb=" O LYS6B 324 " (cutoff:3.500A) Processing helix chain '6B' and resid 329 through 337 removed outlier: 3.515A pdb=" N LYS6B 335 " --> pdb=" O ALA6B 331 " (cutoff:3.500A) Processing helix chain '6B' and resid 373 through 391 removed outlier: 3.661A pdb=" N VAL6B 377 " --> pdb=" O GLY6B 373 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE6B 385 " --> pdb=" O LEU6B 381 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ILE6B 387 " --> pdb=" O ALA6B 383 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ASP6B 390 " --> pdb=" O ASP6B 386 " (cutoff:3.500A) Processing helix chain '6B' and resid 395 through 400 Processing helix chain '6B' and resid 404 through 424 removed outlier: 3.634A pdb=" N ALA6B 411 " --> pdb=" O MET6B 407 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN6B 414 " --> pdb=" O LYS6B 410 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE6B 415 " --> pdb=" O ALA6B 411 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG6B 423 " --> pdb=" O ALA6B 419 " (cutoff:3.500A) Processing helix chain '6C' and resid 3 through 26 Processing helix chain '6C' and resid 29 through 47 removed outlier: 3.594A pdb=" N LEU6C 33 " --> pdb=" O ARG6C 29 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL6C 39 " --> pdb=" O GLU6C 35 " (cutoff:3.500A) Processing helix chain '6C' and resid 49 through 67 Processing helix chain '6C' and resid 71 through 90 Processing helix chain '6C' and resid 91 through 109 Processing helix chain '6C' and resid 114 through 131 Processing helix chain '6C' and resid 133 through 152 Processing helix chain '6C' and resid 156 through 173 Processing helix chain '6C' and resid 175 through 192 removed outlier: 3.822A pdb=" N ASN6C 192 " --> pdb=" O ALA6C 188 " (cutoff:3.500A) Processing helix chain '6C' and resid 199 through 217 removed outlier: 4.120A pdb=" N LEU6C 203 " --> pdb=" O ASP6C 199 " (cutoff:3.500A) Processing helix chain '6C' and resid 219 through 237 Processing helix chain '7A' and resid 12 through 30 removed outlier: 3.533A pdb=" N SER7A 21 " --> pdb=" O GLN7A 17 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS7A 24 " --> pdb=" O ALA7A 20 " (cutoff:3.500A) Processing helix chain '7A' and resid 48 through 51 removed outlier: 3.725A pdb=" N SER7A 51 " --> pdb=" O ASN7A 48 " (cutoff:3.500A) No H-bonds generated for 'chain '7A' and resid 48 through 51' Processing helix chain '7A' and resid 77 through 84 Processing helix chain '7A' and resid 104 through 109 removed outlier: 3.671A pdb=" N GLY7A 108 " --> pdb=" O ASN7A 104 " (cutoff:3.500A) Processing helix chain '7A' and resid 111 through 131 Proline residue: 7A 118 - end of helix removed outlier: 3.518A pdb=" N SER7A 122 " --> pdb=" O PRO7A 118 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N TYR7A 126 " --> pdb=" O SER7A 122 " (cutoff:3.500A) Processing helix chain '7A' and resid 150 through 157 removed outlier: 3.650A pdb=" N GLU7A 157 " --> pdb=" O ALA7A 153 " (cutoff:3.500A) Processing helix chain '7A' and resid 184 through 199 removed outlier: 3.934A pdb=" N VAL7A 190 " --> pdb=" O PRO7A 186 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN7A 194 " --> pdb=" O VAL7A 190 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N THR7A 195 " --> pdb=" O PHE7A 191 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG7A 197 " --> pdb=" O LEU7A 193 " (cutoff:3.500A) Processing helix chain '7A' and resid 209 through 217 removed outlier: 3.713A pdb=" N ALA7A 215 " --> pdb=" O LEU7A 211 " (cutoff:3.500A) Processing helix chain '7A' and resid 225 through 238 removed outlier: 3.806A pdb=" N LEU7A 231 " --> pdb=" O ASP7A 227 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR7A 234 " --> pdb=" O ASN7A 230 " (cutoff:3.500A) Processing helix chain '7A' and resid 241 through 246 Processing helix chain '7A' and resid 255 through 261 Processing helix chain '7A' and resid 291 through 300 removed outlier: 3.766A pdb=" N ILE7A 296 " --> pdb=" O ILE7A 292 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYS7A 297 " --> pdb=" O GLU7A 293 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N PHE7A 300 " --> pdb=" O ILE7A 296 " (cutoff:3.500A) Processing helix chain '7A' and resid 301 through 305 removed outlier: 4.319A pdb=" N VAL7A 305 " --> pdb=" O ASN7A 302 " (cutoff:3.500A) Processing helix chain '7A' and resid 310 through 314 Processing helix chain '7A' and resid 335 through 344 removed outlier: 3.622A pdb=" N GLU7A 342 " --> pdb=" O ALA7A 338 " (cutoff:3.500A) Processing helix chain '7A' and resid 378 through 396 removed outlier: 3.540A pdb=" N LEU7A 383 " --> pdb=" O ILE7A 379 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ARG7A 385 " --> pdb=" O ARG7A 381 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU7A 393 " --> pdb=" O ASN7A 389 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ARG7A 396 " --> pdb=" O LYS7A 392 " (cutoff:3.500A) Processing helix chain '7A' and resid 409 through 433 removed outlier: 3.573A pdb=" N TYR7A 427 " --> pdb=" O LEU7A 423 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU7A 432 " --> pdb=" O GLN7A 428 " (cutoff:3.500A) Processing helix chain '7B' and resid 9 through 21 removed outlier: 3.625A pdb=" N GLY7B 13 " --> pdb=" O VAL7B 9 " (cutoff:3.500A) Processing helix chain '7B' and resid 23 through 28 Processing helix chain '7B' and resid 72 through 81 removed outlier: 3.670A pdb=" N GLY7B 80 " --> pdb=" O ARG7B 76 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ASP7B 81 " --> pdb=" O ILE7B 77 " (cutoff:3.500A) Processing helix chain '7B' and resid 101 through 107 Processing helix chain '7B' and resid 113 through 126 removed outlier: 3.575A pdb=" N SER7B 123 " --> pdb=" O ASN7B 119 " (cutoff:3.500A) Processing helix chain '7B' and resid 147 through 160 removed outlier: 3.601A pdb=" N GLU7B 154 " --> pdb=" O SER7B 150 " (cutoff:3.500A) Processing helix chain '7B' and resid 181 through 197 removed outlier: 3.909A pdb=" N ILE7B 187 " --> pdb=" O PRO7B 183 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARG7B 192 " --> pdb=" O LEU7B 188 " (cutoff:3.500A) Processing helix chain '7B' and resid 205 through 216 removed outlier: 3.650A pdb=" N ALA7B 212 " --> pdb=" O LEU7B 208 " (cutoff:3.500A) Processing helix chain '7B' and resid 225 through 237 removed outlier: 3.575A pdb=" N ILE7B 229 " --> pdb=" O LEU7B 225 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N THR7B 237 " --> pdb=" O VAL7B 233 " (cutoff:3.500A) Processing helix chain '7B' and resid 249 through 254 removed outlier: 3.699A pdb=" N VAL7B 254 " --> pdb=" O SER7B 251 " (cutoff:3.500A) Processing helix chain '7B' and resid 288 through 294 Processing helix chain '7B' and resid 324 through 328 removed outlier: 3.510A pdb=" N ASP7B 327 " --> pdb=" O LYS7B 324 " (cutoff:3.500A) Processing helix chain '7B' and resid 329 through 337 removed outlier: 3.516A pdb=" N LYS7B 335 " --> pdb=" O ALA7B 331 " (cutoff:3.500A) Processing helix chain '7B' and resid 373 through 391 removed outlier: 3.660A pdb=" N VAL7B 377 " --> pdb=" O GLY7B 373 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE7B 385 " --> pdb=" O LEU7B 381 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ILE7B 387 " --> pdb=" O ALA7B 383 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASP7B 390 " --> pdb=" O ASP7B 386 " (cutoff:3.500A) Processing helix chain '7B' and resid 395 through 400 Processing helix chain '7B' and resid 404 through 424 removed outlier: 3.633A pdb=" N ALA7B 411 " --> pdb=" O MET7B 407 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN7B 414 " --> pdb=" O LYS7B 410 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE7B 415 " --> pdb=" O ALA7B 411 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG7B 423 " --> pdb=" O ALA7B 419 " (cutoff:3.500A) Processing helix chain '7C' and resid 3 through 26 Processing helix chain '7C' and resid 29 through 47 removed outlier: 3.595A pdb=" N LEU7C 33 " --> pdb=" O ARG7C 29 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL7C 39 " --> pdb=" O GLU7C 35 " (cutoff:3.500A) Processing helix chain '7C' and resid 49 through 67 Processing helix chain '7C' and resid 71 through 90 Processing helix chain '7C' and resid 91 through 109 Processing helix chain '7C' and resid 114 through 131 Processing helix chain '7C' and resid 133 through 152 Processing helix chain '7C' and resid 156 through 173 Processing helix chain '7C' and resid 175 through 192 removed outlier: 3.822A pdb=" N ASN7C 192 " --> pdb=" O ALA7C 188 " (cutoff:3.500A) Processing helix chain '7C' and resid 199 through 217 removed outlier: 4.119A pdb=" N LEU7C 203 " --> pdb=" O ASP7C 199 " (cutoff:3.500A) Processing helix chain '7C' and resid 219 through 237 Processing helix chain '8A' and resid 12 through 30 removed outlier: 3.533A pdb=" N SER8A 21 " --> pdb=" O GLN8A 17 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LYS8A 24 " --> pdb=" O ALA8A 20 " (cutoff:3.500A) Processing helix chain '8A' and resid 48 through 51 removed outlier: 3.725A pdb=" N SER8A 51 " --> pdb=" O ASN8A 48 " (cutoff:3.500A) No H-bonds generated for 'chain '8A' and resid 48 through 51' Processing helix chain '8A' and resid 77 through 84 Processing helix chain '8A' and resid 104 through 109 removed outlier: 3.671A pdb=" N GLY8A 108 " --> pdb=" O ASN8A 104 " (cutoff:3.500A) Processing helix chain '8A' and resid 111 through 131 Proline residue: 8A 118 - end of helix removed outlier: 3.518A pdb=" N SER8A 122 " --> pdb=" O PRO8A 118 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR8A 126 " --> pdb=" O SER8A 122 " (cutoff:3.500A) Processing helix chain '8A' and resid 150 through 157 removed outlier: 3.649A pdb=" N GLU8A 157 " --> pdb=" O ALA8A 153 " (cutoff:3.500A) Processing helix chain '8A' and resid 184 through 199 removed outlier: 3.934A pdb=" N VAL8A 190 " --> pdb=" O PRO8A 186 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN8A 194 " --> pdb=" O VAL8A 190 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N THR8A 195 " --> pdb=" O PHE8A 191 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG8A 197 " --> pdb=" O LEU8A 193 " (cutoff:3.500A) Processing helix chain '8A' and resid 209 through 217 removed outlier: 3.713A pdb=" N ALA8A 215 " --> pdb=" O LEU8A 211 " (cutoff:3.500A) Processing helix chain '8A' and resid 225 through 238 removed outlier: 3.806A pdb=" N LEU8A 231 " --> pdb=" O ASP8A 227 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR8A 234 " --> pdb=" O ASN8A 230 " (cutoff:3.500A) Processing helix chain '8A' and resid 241 through 246 Processing helix chain '8A' and resid 255 through 261 Processing helix chain '8A' and resid 291 through 300 removed outlier: 3.764A pdb=" N ILE8A 296 " --> pdb=" O ILE8A 292 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS8A 297 " --> pdb=" O GLU8A 293 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N PHE8A 300 " --> pdb=" O ILE8A 296 " (cutoff:3.500A) Processing helix chain '8A' and resid 301 through 305 removed outlier: 4.319A pdb=" N VAL8A 305 " --> pdb=" O ASN8A 302 " (cutoff:3.500A) Processing helix chain '8A' and resid 310 through 314 Processing helix chain '8A' and resid 335 through 344 removed outlier: 3.623A pdb=" N GLU8A 342 " --> pdb=" O ALA8A 338 " (cutoff:3.500A) Processing helix chain '8A' and resid 378 through 396 removed outlier: 3.539A pdb=" N LEU8A 383 " --> pdb=" O ILE8A 379 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG8A 385 " --> pdb=" O ARG8A 381 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU8A 393 " --> pdb=" O ASN8A 389 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ARG8A 396 " --> pdb=" O LYS8A 392 " (cutoff:3.500A) Processing helix chain '8A' and resid 409 through 433 removed outlier: 3.573A pdb=" N TYR8A 427 " --> pdb=" O LEU8A 423 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU8A 432 " --> pdb=" O GLN8A 428 " (cutoff:3.500A) Processing helix chain '8B' and resid 9 through 21 removed outlier: 3.625A pdb=" N GLY8B 13 " --> pdb=" O VAL8B 9 " (cutoff:3.500A) Processing helix chain '8B' and resid 23 through 28 Processing helix chain '8B' and resid 72 through 81 removed outlier: 3.670A pdb=" N GLY8B 80 " --> pdb=" O ARG8B 76 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ASP8B 81 " --> pdb=" O ILE8B 77 " (cutoff:3.500A) Processing helix chain '8B' and resid 101 through 107 Processing helix chain '8B' and resid 113 through 126 removed outlier: 3.574A pdb=" N SER8B 123 " --> pdb=" O ASN8B 119 " (cutoff:3.500A) Processing helix chain '8B' and resid 147 through 160 removed outlier: 3.600A pdb=" N GLU8B 154 " --> pdb=" O SER8B 150 " (cutoff:3.500A) Processing helix chain '8B' and resid 181 through 197 removed outlier: 3.910A pdb=" N ILE8B 187 " --> pdb=" O PRO8B 183 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ARG8B 192 " --> pdb=" O LEU8B 188 " (cutoff:3.500A) Processing helix chain '8B' and resid 205 through 216 removed outlier: 3.649A pdb=" N ALA8B 212 " --> pdb=" O LEU8B 208 " (cutoff:3.500A) Processing helix chain '8B' and resid 225 through 237 removed outlier: 3.575A pdb=" N ILE8B 229 " --> pdb=" O LEU8B 225 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N THR8B 237 " --> pdb=" O VAL8B 233 " (cutoff:3.500A) Processing helix chain '8B' and resid 249 through 254 removed outlier: 3.699A pdb=" N VAL8B 254 " --> pdb=" O SER8B 251 " (cutoff:3.500A) Processing helix chain '8B' and resid 288 through 294 Processing helix chain '8B' and resid 324 through 328 removed outlier: 3.510A pdb=" N ASP8B 327 " --> pdb=" O LYS8B 324 " (cutoff:3.500A) Processing helix chain '8B' and resid 329 through 337 removed outlier: 3.515A pdb=" N LYS8B 335 " --> pdb=" O ALA8B 331 " (cutoff:3.500A) Processing helix chain '8B' and resid 373 through 391 removed outlier: 3.660A pdb=" N VAL8B 377 " --> pdb=" O GLY8B 373 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE8B 385 " --> pdb=" O LEU8B 381 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ILE8B 387 " --> pdb=" O ALA8B 383 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ASP8B 390 " --> pdb=" O ASP8B 386 " (cutoff:3.500A) Processing helix chain '8B' and resid 395 through 400 Processing helix chain '8B' and resid 404 through 424 removed outlier: 3.634A pdb=" N ALA8B 411 " --> pdb=" O MET8B 407 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN8B 414 " --> pdb=" O LYS8B 410 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ILE8B 415 " --> pdb=" O ALA8B 411 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG8B 423 " --> pdb=" O ALA8B 419 " (cutoff:3.500A) Processing helix chain '8C' and resid 3 through 26 Processing helix chain '8C' and resid 29 through 47 removed outlier: 3.594A pdb=" N LEU8C 33 " --> pdb=" O ARG8C 29 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL8C 39 " --> pdb=" O GLU8C 35 " (cutoff:3.500A) Processing helix chain '8C' and resid 49 through 67 Processing helix chain '8C' and resid 71 through 90 Processing helix chain '8C' and resid 91 through 109 Processing helix chain '8C' and resid 114 through 131 Processing helix chain '8C' and resid 133 through 152 Processing helix chain '8C' and resid 156 through 173 Processing helix chain '8C' and resid 175 through 192 removed outlier: 3.822A pdb=" N ASN8C 192 " --> pdb=" O ALA8C 188 " (cutoff:3.500A) Processing helix chain '8C' and resid 199 through 217 removed outlier: 4.119A pdb=" N LEU8C 203 " --> pdb=" O ASP8C 199 " (cutoff:3.500A) Processing helix chain '8C' and resid 219 through 237 Processing sheet with id=AA1, first strand: chain '1A' and resid 10 through 11 removed outlier: 6.054A pdb=" N SER1A 10 " --> pdb=" O VAL1A 71 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASP1A 72 " --> pdb=" O ILE1A 95 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain '1A' and resid 53 through 55 Processing sheet with id=AA3, first strand: chain '1A' and resid 140 through 142 Processing sheet with id=AA4, first strand: chain '1A' and resid 203 through 204 removed outlier: 6.258A pdb=" N CYS1A 203 " --> pdb=" O LEU1A 272 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain '1A' and resid 275 through 277 Processing sheet with id=AA6, first strand: chain '1A' and resid 316 through 318 Processing sheet with id=AA7, first strand: chain '1B' and resid 91 through 94 removed outlier: 8.021A pdb=" N VAL1B 92 " --> pdb=" O ALA1B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU1B 66 " --> pdb=" O VAL1B 92 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LYS1B 94 " --> pdb=" O LEU1B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP1B 68 " --> pdb=" O LYS1B 94 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N VAL1B 65 " --> pdb=" O ILE1B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER1B 6 " --> pdb=" O VAL1B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL1B 67 " --> pdb=" O SER1B 6 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N HIS1B 8 " --> pdb=" O VAL1B 67 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N LEU1B 69 " --> pdb=" O HIS1B 8 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N GLU1B 3 " --> pdb=" O GLY1B 133 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N LEU1B 135 " --> pdb=" O GLU1B 3 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LEU1B 5 " --> pdb=" O LEU1B 135 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N THR1B 137 " --> pdb=" O LEU1B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE1B 7 " --> pdb=" O THR1B 137 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N GLN1B 132 " --> pdb=" O ARG1B 164 " (cutoff:3.500A) removed outlier: 7.501A pdb=" N PHE1B 166 " --> pdb=" O GLN1B 132 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE1B 134 " --> pdb=" O PHE1B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE1B 168 " --> pdb=" O PHE1B 134 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N MET1B 136 " --> pdb=" O PHE1B 168 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N VAL1B 170 " --> pdb=" O MET1B 136 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY1B 199 " --> pdb=" O ILE1B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA1B 200 " --> pdb=" O LEU1B 266 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA1B 268 " --> pdb=" O ALA1B 200 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU1B 202 " --> pdb=" O ALA1B 268 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N PHE1B 270 " --> pdb=" O LEU1B 202 " (cutoff:3.500A) removed outlier: 12.913A pdb=" N ASP1B 204 " --> pdb=" O PHE1B 270 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N PHE1B 265 " --> pdb=" O HIS1B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS1B 371 " --> pdb=" O PHE1B 265 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N LEU1B 368 " --> pdb=" O ALA1B 313 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ALA1B 313 " --> pdb=" O LEU1B 368 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ASN1B 370 " --> pdb=" O LEU1B 311 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '1B' and resid 91 through 94 removed outlier: 8.021A pdb=" N VAL1B 92 " --> pdb=" O ALA1B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU1B 66 " --> pdb=" O VAL1B 92 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LYS1B 94 " --> pdb=" O LEU1B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP1B 68 " --> pdb=" O LYS1B 94 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N VAL1B 65 " --> pdb=" O ILE1B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER1B 6 " --> pdb=" O VAL1B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL1B 67 " --> pdb=" O SER1B 6 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N HIS1B 8 " --> pdb=" O VAL1B 67 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N LEU1B 69 " --> pdb=" O HIS1B 8 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N GLU1B 3 " --> pdb=" O GLY1B 133 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N LEU1B 135 " --> pdb=" O GLU1B 3 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LEU1B 5 " --> pdb=" O LEU1B 135 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N THR1B 137 " --> pdb=" O LEU1B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE1B 7 " --> pdb=" O THR1B 137 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N GLN1B 132 " --> pdb=" O ARG1B 164 " (cutoff:3.500A) removed outlier: 7.501A pdb=" N PHE1B 166 " --> pdb=" O GLN1B 132 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE1B 134 " --> pdb=" O PHE1B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE1B 168 " --> pdb=" O PHE1B 134 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N MET1B 136 " --> pdb=" O PHE1B 168 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N VAL1B 170 " --> pdb=" O MET1B 136 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY1B 199 " --> pdb=" O ILE1B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA1B 200 " --> pdb=" O LEU1B 266 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA1B 268 " --> pdb=" O ALA1B 200 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU1B 202 " --> pdb=" O ALA1B 268 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N PHE1B 270 " --> pdb=" O LEU1B 202 " (cutoff:3.500A) removed outlier: 12.913A pdb=" N ASP1B 204 " --> pdb=" O PHE1B 270 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N PHE1B 265 " --> pdb=" O HIS1B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS1B 371 " --> pdb=" O PHE1B 265 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA1B 354 " --> pdb=" O PHE1B 317 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '1B' and resid 52 through 54 Processing sheet with id=AB1, first strand: chain '2A' and resid 10 through 11 removed outlier: 6.054A pdb=" N SER2A 10 " --> pdb=" O VAL2A 71 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP2A 72 " --> pdb=" O ILE2A 95 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '2A' and resid 53 through 55 Processing sheet with id=AB3, first strand: chain '2A' and resid 140 through 142 Processing sheet with id=AB4, first strand: chain '2A' and resid 203 through 204 removed outlier: 6.257A pdb=" N CYS2A 203 " --> pdb=" O LEU2A 272 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain '2A' and resid 275 through 277 Processing sheet with id=AB6, first strand: chain '2A' and resid 316 through 318 Processing sheet with id=AB7, first strand: chain '2B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL2B 92 " --> pdb=" O ALA2B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU2B 66 " --> pdb=" O VAL2B 92 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N LYS2B 94 " --> pdb=" O LEU2B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP2B 68 " --> pdb=" O LYS2B 94 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N VAL2B 65 " --> pdb=" O ILE2B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER2B 6 " --> pdb=" O VAL2B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL2B 67 " --> pdb=" O SER2B 6 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N HIS2B 8 " --> pdb=" O VAL2B 67 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N LEU2B 69 " --> pdb=" O HIS2B 8 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU2B 3 " --> pdb=" O GLY2B 133 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N LEU2B 135 " --> pdb=" O GLU2B 3 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LEU2B 5 " --> pdb=" O LEU2B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR2B 137 " --> pdb=" O LEU2B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE2B 7 " --> pdb=" O THR2B 137 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLN2B 132 " --> pdb=" O ARG2B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE2B 166 " --> pdb=" O GLN2B 132 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE2B 134 " --> pdb=" O PHE2B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE2B 168 " --> pdb=" O PHE2B 134 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET2B 136 " --> pdb=" O PHE2B 168 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N VAL2B 170 " --> pdb=" O MET2B 136 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLY2B 199 " --> pdb=" O ILE2B 165 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA2B 200 " --> pdb=" O LEU2B 266 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA2B 268 " --> pdb=" O ALA2B 200 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N LEU2B 202 " --> pdb=" O ALA2B 268 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N PHE2B 270 " --> pdb=" O LEU2B 202 " (cutoff:3.500A) removed outlier: 12.913A pdb=" N ASP2B 204 " --> pdb=" O PHE2B 270 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N PHE2B 265 " --> pdb=" O HIS2B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS2B 371 " --> pdb=" O PHE2B 265 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N LEU2B 368 " --> pdb=" O ALA2B 313 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ALA2B 313 " --> pdb=" O LEU2B 368 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ASN2B 370 " --> pdb=" O LEU2B 311 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain '2B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL2B 92 " --> pdb=" O ALA2B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU2B 66 " --> pdb=" O VAL2B 92 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N LYS2B 94 " --> pdb=" O LEU2B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP2B 68 " --> pdb=" O LYS2B 94 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N VAL2B 65 " --> pdb=" O ILE2B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER2B 6 " --> pdb=" O VAL2B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL2B 67 " --> pdb=" O SER2B 6 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N HIS2B 8 " --> pdb=" O VAL2B 67 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N LEU2B 69 " --> pdb=" O HIS2B 8 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU2B 3 " --> pdb=" O GLY2B 133 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N LEU2B 135 " --> pdb=" O GLU2B 3 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LEU2B 5 " --> pdb=" O LEU2B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR2B 137 " --> pdb=" O LEU2B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE2B 7 " --> pdb=" O THR2B 137 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLN2B 132 " --> pdb=" O ARG2B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE2B 166 " --> pdb=" O GLN2B 132 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE2B 134 " --> pdb=" O PHE2B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE2B 168 " --> pdb=" O PHE2B 134 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET2B 136 " --> pdb=" O PHE2B 168 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N VAL2B 170 " --> pdb=" O MET2B 136 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLY2B 199 " --> pdb=" O ILE2B 165 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA2B 200 " --> pdb=" O LEU2B 266 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA2B 268 " --> pdb=" O ALA2B 200 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N LEU2B 202 " --> pdb=" O ALA2B 268 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N PHE2B 270 " --> pdb=" O LEU2B 202 " (cutoff:3.500A) removed outlier: 12.913A pdb=" N ASP2B 204 " --> pdb=" O PHE2B 270 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N PHE2B 265 " --> pdb=" O HIS2B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS2B 371 " --> pdb=" O PHE2B 265 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA2B 354 " --> pdb=" O PHE2B 317 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain '2B' and resid 52 through 54 Processing sheet with id=AC1, first strand: chain '3A' and resid 10 through 11 removed outlier: 6.055A pdb=" N SER3A 10 " --> pdb=" O VAL3A 71 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP3A 72 " --> pdb=" O ILE3A 95 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain '3A' and resid 53 through 55 Processing sheet with id=AC3, first strand: chain '3A' and resid 140 through 142 Processing sheet with id=AC4, first strand: chain '3A' and resid 203 through 204 removed outlier: 6.258A pdb=" N CYS3A 203 " --> pdb=" O LEU3A 272 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC4 Processing sheet with id=AC5, first strand: chain '3A' and resid 275 through 277 Processing sheet with id=AC6, first strand: chain '3A' and resid 316 through 318 Processing sheet with id=AC7, first strand: chain '3B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL3B 92 " --> pdb=" O ALA3B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU3B 66 " --> pdb=" O VAL3B 92 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LYS3B 94 " --> pdb=" O LEU3B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP3B 68 " --> pdb=" O LYS3B 94 " (cutoff:3.500A) removed outlier: 8.584A pdb=" N VAL3B 65 " --> pdb=" O ILE3B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER3B 6 " --> pdb=" O VAL3B 65 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N VAL3B 67 " --> pdb=" O SER3B 6 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N HIS3B 8 " --> pdb=" O VAL3B 67 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N LEU3B 69 " --> pdb=" O HIS3B 8 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU3B 3 " --> pdb=" O GLY3B 133 " (cutoff:3.500A) removed outlier: 8.336A pdb=" N LEU3B 135 " --> pdb=" O GLU3B 3 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N LEU3B 5 " --> pdb=" O LEU3B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR3B 137 " --> pdb=" O LEU3B 5 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N ILE3B 7 " --> pdb=" O THR3B 137 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLN3B 132 " --> pdb=" O ARG3B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE3B 166 " --> pdb=" O GLN3B 132 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE3B 134 " --> pdb=" O PHE3B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE3B 168 " --> pdb=" O PHE3B 134 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET3B 136 " --> pdb=" O PHE3B 168 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N VAL3B 170 " --> pdb=" O MET3B 136 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLY3B 199 " --> pdb=" O ILE3B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA3B 200 " --> pdb=" O LEU3B 266 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA3B 268 " --> pdb=" O ALA3B 200 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU3B 202 " --> pdb=" O ALA3B 268 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N PHE3B 270 " --> pdb=" O LEU3B 202 " (cutoff:3.500A) removed outlier: 12.912A pdb=" N ASP3B 204 " --> pdb=" O PHE3B 270 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N PHE3B 265 " --> pdb=" O HIS3B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS3B 371 " --> pdb=" O PHE3B 265 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N LEU3B 368 " --> pdb=" O ALA3B 313 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ALA3B 313 " --> pdb=" O LEU3B 368 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N ASN3B 370 " --> pdb=" O LEU3B 311 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain '3B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL3B 92 " --> pdb=" O ALA3B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU3B 66 " --> pdb=" O VAL3B 92 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LYS3B 94 " --> pdb=" O LEU3B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP3B 68 " --> pdb=" O LYS3B 94 " (cutoff:3.500A) removed outlier: 8.584A pdb=" N VAL3B 65 " --> pdb=" O ILE3B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER3B 6 " --> pdb=" O VAL3B 65 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N VAL3B 67 " --> pdb=" O SER3B 6 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N HIS3B 8 " --> pdb=" O VAL3B 67 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N LEU3B 69 " --> pdb=" O HIS3B 8 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU3B 3 " --> pdb=" O GLY3B 133 " (cutoff:3.500A) removed outlier: 8.336A pdb=" N LEU3B 135 " --> pdb=" O GLU3B 3 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N LEU3B 5 " --> pdb=" O LEU3B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR3B 137 " --> pdb=" O LEU3B 5 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N ILE3B 7 " --> pdb=" O THR3B 137 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLN3B 132 " --> pdb=" O ARG3B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE3B 166 " --> pdb=" O GLN3B 132 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE3B 134 " --> pdb=" O PHE3B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE3B 168 " --> pdb=" O PHE3B 134 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET3B 136 " --> pdb=" O PHE3B 168 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N VAL3B 170 " --> pdb=" O MET3B 136 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLY3B 199 " --> pdb=" O ILE3B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA3B 200 " --> pdb=" O LEU3B 266 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA3B 268 " --> pdb=" O ALA3B 200 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU3B 202 " --> pdb=" O ALA3B 268 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N PHE3B 270 " --> pdb=" O LEU3B 202 " (cutoff:3.500A) removed outlier: 12.912A pdb=" N ASP3B 204 " --> pdb=" O PHE3B 270 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N PHE3B 265 " --> pdb=" O HIS3B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS3B 371 " --> pdb=" O PHE3B 265 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA3B 354 " --> pdb=" O PHE3B 317 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain '3B' and resid 52 through 54 Processing sheet with id=AD1, first strand: chain '4A' and resid 10 through 11 removed outlier: 6.055A pdb=" N SER4A 10 " --> pdb=" O VAL4A 71 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP4A 72 " --> pdb=" O ILE4A 95 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain '4A' and resid 53 through 55 Processing sheet with id=AD3, first strand: chain '4A' and resid 140 through 142 Processing sheet with id=AD4, first strand: chain '4A' and resid 203 through 204 removed outlier: 6.258A pdb=" N CYS4A 203 " --> pdb=" O LEU4A 272 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD4 Processing sheet with id=AD5, first strand: chain '4A' and resid 275 through 277 Processing sheet with id=AD6, first strand: chain '4A' and resid 316 through 318 Processing sheet with id=AD7, first strand: chain '4B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL4B 92 " --> pdb=" O ALA4B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU4B 66 " --> pdb=" O VAL4B 92 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LYS4B 94 " --> pdb=" O LEU4B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP4B 68 " --> pdb=" O LYS4B 94 " (cutoff:3.500A) removed outlier: 8.584A pdb=" N VAL4B 65 " --> pdb=" O ILE4B 4 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N SER4B 6 " --> pdb=" O VAL4B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL4B 67 " --> pdb=" O SER4B 6 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N HIS4B 8 " --> pdb=" O VAL4B 67 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N LEU4B 69 " --> pdb=" O HIS4B 8 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU4B 3 " --> pdb=" O GLY4B 133 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N LEU4B 135 " --> pdb=" O GLU4B 3 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N LEU4B 5 " --> pdb=" O LEU4B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR4B 137 " --> pdb=" O LEU4B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE4B 7 " --> pdb=" O THR4B 137 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLN4B 132 " --> pdb=" O ARG4B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE4B 166 " --> pdb=" O GLN4B 132 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N PHE4B 134 " --> pdb=" O PHE4B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE4B 168 " --> pdb=" O PHE4B 134 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET4B 136 " --> pdb=" O PHE4B 168 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL4B 170 " --> pdb=" O MET4B 136 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLY4B 199 " --> pdb=" O ILE4B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA4B 200 " --> pdb=" O LEU4B 266 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA4B 268 " --> pdb=" O ALA4B 200 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU4B 202 " --> pdb=" O ALA4B 268 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N PHE4B 270 " --> pdb=" O LEU4B 202 " (cutoff:3.500A) removed outlier: 12.912A pdb=" N ASP4B 204 " --> pdb=" O PHE4B 270 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N PHE4B 265 " --> pdb=" O HIS4B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS4B 371 " --> pdb=" O PHE4B 265 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N LEU4B 368 " --> pdb=" O ALA4B 313 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ALA4B 313 " --> pdb=" O LEU4B 368 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ASN4B 370 " --> pdb=" O LEU4B 311 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain '4B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL4B 92 " --> pdb=" O ALA4B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU4B 66 " --> pdb=" O VAL4B 92 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LYS4B 94 " --> pdb=" O LEU4B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP4B 68 " --> pdb=" O LYS4B 94 " (cutoff:3.500A) removed outlier: 8.584A pdb=" N VAL4B 65 " --> pdb=" O ILE4B 4 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N SER4B 6 " --> pdb=" O VAL4B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL4B 67 " --> pdb=" O SER4B 6 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N HIS4B 8 " --> pdb=" O VAL4B 67 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N LEU4B 69 " --> pdb=" O HIS4B 8 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU4B 3 " --> pdb=" O GLY4B 133 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N LEU4B 135 " --> pdb=" O GLU4B 3 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N LEU4B 5 " --> pdb=" O LEU4B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR4B 137 " --> pdb=" O LEU4B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE4B 7 " --> pdb=" O THR4B 137 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLN4B 132 " --> pdb=" O ARG4B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE4B 166 " --> pdb=" O GLN4B 132 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N PHE4B 134 " --> pdb=" O PHE4B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE4B 168 " --> pdb=" O PHE4B 134 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET4B 136 " --> pdb=" O PHE4B 168 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL4B 170 " --> pdb=" O MET4B 136 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLY4B 199 " --> pdb=" O ILE4B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA4B 200 " --> pdb=" O LEU4B 266 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA4B 268 " --> pdb=" O ALA4B 200 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU4B 202 " --> pdb=" O ALA4B 268 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N PHE4B 270 " --> pdb=" O LEU4B 202 " (cutoff:3.500A) removed outlier: 12.912A pdb=" N ASP4B 204 " --> pdb=" O PHE4B 270 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N PHE4B 265 " --> pdb=" O HIS4B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS4B 371 " --> pdb=" O PHE4B 265 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA4B 354 " --> pdb=" O PHE4B 317 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain '4B' and resid 52 through 54 Processing sheet with id=AE1, first strand: chain '5A' and resid 10 through 11 removed outlier: 6.054A pdb=" N SER5A 10 " --> pdb=" O VAL5A 71 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASP5A 72 " --> pdb=" O ILE5A 95 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain '5A' and resid 53 through 55 Processing sheet with id=AE3, first strand: chain '5A' and resid 140 through 142 Processing sheet with id=AE4, first strand: chain '5A' and resid 203 through 204 removed outlier: 6.258A pdb=" N CYS5A 203 " --> pdb=" O LEU5A 272 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE4 Processing sheet with id=AE5, first strand: chain '5A' and resid 275 through 277 Processing sheet with id=AE6, first strand: chain '5A' and resid 316 through 318 Processing sheet with id=AE7, first strand: chain '5B' and resid 91 through 94 removed outlier: 8.021A pdb=" N VAL5B 92 " --> pdb=" O ALA5B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU5B 66 " --> pdb=" O VAL5B 92 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LYS5B 94 " --> pdb=" O LEU5B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP5B 68 " --> pdb=" O LYS5B 94 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N VAL5B 65 " --> pdb=" O ILE5B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER5B 6 " --> pdb=" O VAL5B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL5B 67 " --> pdb=" O SER5B 6 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N HIS5B 8 " --> pdb=" O VAL5B 67 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N LEU5B 69 " --> pdb=" O HIS5B 8 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N GLU5B 3 " --> pdb=" O GLY5B 133 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N LEU5B 135 " --> pdb=" O GLU5B 3 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LEU5B 5 " --> pdb=" O LEU5B 135 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N THR5B 137 " --> pdb=" O LEU5B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE5B 7 " --> pdb=" O THR5B 137 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N GLN5B 132 " --> pdb=" O ARG5B 164 " (cutoff:3.500A) removed outlier: 7.502A pdb=" N PHE5B 166 " --> pdb=" O GLN5B 132 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N PHE5B 134 " --> pdb=" O PHE5B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE5B 168 " --> pdb=" O PHE5B 134 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N MET5B 136 " --> pdb=" O PHE5B 168 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL5B 170 " --> pdb=" O MET5B 136 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY5B 199 " --> pdb=" O ILE5B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA5B 200 " --> pdb=" O LEU5B 266 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N ALA5B 268 " --> pdb=" O ALA5B 200 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N LEU5B 202 " --> pdb=" O ALA5B 268 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N PHE5B 270 " --> pdb=" O LEU5B 202 " (cutoff:3.500A) removed outlier: 12.913A pdb=" N ASP5B 204 " --> pdb=" O PHE5B 270 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N PHE5B 265 " --> pdb=" O HIS5B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS5B 371 " --> pdb=" O PHE5B 265 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N LEU5B 368 " --> pdb=" O ALA5B 313 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ALA5B 313 " --> pdb=" O LEU5B 368 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ASN5B 370 " --> pdb=" O LEU5B 311 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain '5B' and resid 91 through 94 removed outlier: 8.021A pdb=" N VAL5B 92 " --> pdb=" O ALA5B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU5B 66 " --> pdb=" O VAL5B 92 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LYS5B 94 " --> pdb=" O LEU5B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP5B 68 " --> pdb=" O LYS5B 94 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N VAL5B 65 " --> pdb=" O ILE5B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER5B 6 " --> pdb=" O VAL5B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL5B 67 " --> pdb=" O SER5B 6 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N HIS5B 8 " --> pdb=" O VAL5B 67 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N LEU5B 69 " --> pdb=" O HIS5B 8 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N GLU5B 3 " --> pdb=" O GLY5B 133 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N LEU5B 135 " --> pdb=" O GLU5B 3 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LEU5B 5 " --> pdb=" O LEU5B 135 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N THR5B 137 " --> pdb=" O LEU5B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE5B 7 " --> pdb=" O THR5B 137 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N GLN5B 132 " --> pdb=" O ARG5B 164 " (cutoff:3.500A) removed outlier: 7.502A pdb=" N PHE5B 166 " --> pdb=" O GLN5B 132 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N PHE5B 134 " --> pdb=" O PHE5B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE5B 168 " --> pdb=" O PHE5B 134 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N MET5B 136 " --> pdb=" O PHE5B 168 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL5B 170 " --> pdb=" O MET5B 136 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY5B 199 " --> pdb=" O ILE5B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA5B 200 " --> pdb=" O LEU5B 266 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N ALA5B 268 " --> pdb=" O ALA5B 200 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N LEU5B 202 " --> pdb=" O ALA5B 268 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N PHE5B 270 " --> pdb=" O LEU5B 202 " (cutoff:3.500A) removed outlier: 12.913A pdb=" N ASP5B 204 " --> pdb=" O PHE5B 270 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N PHE5B 265 " --> pdb=" O HIS5B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS5B 371 " --> pdb=" O PHE5B 265 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA5B 354 " --> pdb=" O PHE5B 317 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain '5B' and resid 52 through 54 Processing sheet with id=AF1, first strand: chain '6A' and resid 10 through 11 removed outlier: 6.054A pdb=" N SER6A 10 " --> pdb=" O VAL6A 71 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ASP6A 72 " --> pdb=" O ILE6A 95 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain '6A' and resid 53 through 55 Processing sheet with id=AF3, first strand: chain '6A' and resid 140 through 142 Processing sheet with id=AF4, first strand: chain '6A' and resid 203 through 204 removed outlier: 6.257A pdb=" N CYS6A 203 " --> pdb=" O LEU6A 272 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF4 Processing sheet with id=AF5, first strand: chain '6A' and resid 275 through 277 Processing sheet with id=AF6, first strand: chain '6A' and resid 316 through 318 Processing sheet with id=AF7, first strand: chain '6B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL6B 92 " --> pdb=" O ALA6B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU6B 66 " --> pdb=" O VAL6B 92 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N LYS6B 94 " --> pdb=" O LEU6B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP6B 68 " --> pdb=" O LYS6B 94 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N VAL6B 65 " --> pdb=" O ILE6B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER6B 6 " --> pdb=" O VAL6B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL6B 67 " --> pdb=" O SER6B 6 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N HIS6B 8 " --> pdb=" O VAL6B 67 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N LEU6B 69 " --> pdb=" O HIS6B 8 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU6B 3 " --> pdb=" O GLY6B 133 " (cutoff:3.500A) removed outlier: 8.336A pdb=" N LEU6B 135 " --> pdb=" O GLU6B 3 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LEU6B 5 " --> pdb=" O LEU6B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR6B 137 " --> pdb=" O LEU6B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE6B 7 " --> pdb=" O THR6B 137 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N GLN6B 132 " --> pdb=" O ARG6B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE6B 166 " --> pdb=" O GLN6B 132 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE6B 134 " --> pdb=" O PHE6B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE6B 168 " --> pdb=" O PHE6B 134 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET6B 136 " --> pdb=" O PHE6B 168 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL6B 170 " --> pdb=" O MET6B 136 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY6B 199 " --> pdb=" O ILE6B 165 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA6B 200 " --> pdb=" O LEU6B 266 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N ALA6B 268 " --> pdb=" O ALA6B 200 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N LEU6B 202 " --> pdb=" O ALA6B 268 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N PHE6B 270 " --> pdb=" O LEU6B 202 " (cutoff:3.500A) removed outlier: 12.913A pdb=" N ASP6B 204 " --> pdb=" O PHE6B 270 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N PHE6B 265 " --> pdb=" O HIS6B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS6B 371 " --> pdb=" O PHE6B 265 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N LEU6B 368 " --> pdb=" O ALA6B 313 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ALA6B 313 " --> pdb=" O LEU6B 368 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N ASN6B 370 " --> pdb=" O LEU6B 311 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain '6B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL6B 92 " --> pdb=" O ALA6B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU6B 66 " --> pdb=" O VAL6B 92 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N LYS6B 94 " --> pdb=" O LEU6B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP6B 68 " --> pdb=" O LYS6B 94 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N VAL6B 65 " --> pdb=" O ILE6B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER6B 6 " --> pdb=" O VAL6B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL6B 67 " --> pdb=" O SER6B 6 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N HIS6B 8 " --> pdb=" O VAL6B 67 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N LEU6B 69 " --> pdb=" O HIS6B 8 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU6B 3 " --> pdb=" O GLY6B 133 " (cutoff:3.500A) removed outlier: 8.336A pdb=" N LEU6B 135 " --> pdb=" O GLU6B 3 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LEU6B 5 " --> pdb=" O LEU6B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR6B 137 " --> pdb=" O LEU6B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE6B 7 " --> pdb=" O THR6B 137 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N GLN6B 132 " --> pdb=" O ARG6B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE6B 166 " --> pdb=" O GLN6B 132 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE6B 134 " --> pdb=" O PHE6B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE6B 168 " --> pdb=" O PHE6B 134 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET6B 136 " --> pdb=" O PHE6B 168 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL6B 170 " --> pdb=" O MET6B 136 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY6B 199 " --> pdb=" O ILE6B 165 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA6B 200 " --> pdb=" O LEU6B 266 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N ALA6B 268 " --> pdb=" O ALA6B 200 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N LEU6B 202 " --> pdb=" O ALA6B 268 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N PHE6B 270 " --> pdb=" O LEU6B 202 " (cutoff:3.500A) removed outlier: 12.913A pdb=" N ASP6B 204 " --> pdb=" O PHE6B 270 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N PHE6B 265 " --> pdb=" O HIS6B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS6B 371 " --> pdb=" O PHE6B 265 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA6B 354 " --> pdb=" O PHE6B 317 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain '6B' and resid 52 through 54 Processing sheet with id=AG1, first strand: chain '7A' and resid 10 through 11 removed outlier: 6.055A pdb=" N SER7A 10 " --> pdb=" O VAL7A 71 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP7A 72 " --> pdb=" O ILE7A 95 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain '7A' and resid 53 through 55 Processing sheet with id=AG3, first strand: chain '7A' and resid 140 through 142 Processing sheet with id=AG4, first strand: chain '7A' and resid 203 through 204 removed outlier: 6.258A pdb=" N CYS7A 203 " --> pdb=" O LEU7A 272 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG4 Processing sheet with id=AG5, first strand: chain '7A' and resid 275 through 277 Processing sheet with id=AG6, first strand: chain '7A' and resid 316 through 318 Processing sheet with id=AG7, first strand: chain '7B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL7B 92 " --> pdb=" O ALA7B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU7B 66 " --> pdb=" O VAL7B 92 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LYS7B 94 " --> pdb=" O LEU7B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP7B 68 " --> pdb=" O LYS7B 94 " (cutoff:3.500A) removed outlier: 8.584A pdb=" N VAL7B 65 " --> pdb=" O ILE7B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER7B 6 " --> pdb=" O VAL7B 65 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N VAL7B 67 " --> pdb=" O SER7B 6 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N HIS7B 8 " --> pdb=" O VAL7B 67 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N LEU7B 69 " --> pdb=" O HIS7B 8 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU7B 3 " --> pdb=" O GLY7B 133 " (cutoff:3.500A) removed outlier: 8.336A pdb=" N LEU7B 135 " --> pdb=" O GLU7B 3 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N LEU7B 5 " --> pdb=" O LEU7B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR7B 137 " --> pdb=" O LEU7B 5 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N ILE7B 7 " --> pdb=" O THR7B 137 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLN7B 132 " --> pdb=" O ARG7B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE7B 166 " --> pdb=" O GLN7B 132 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE7B 134 " --> pdb=" O PHE7B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE7B 168 " --> pdb=" O PHE7B 134 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET7B 136 " --> pdb=" O PHE7B 168 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL7B 170 " --> pdb=" O MET7B 136 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLY7B 199 " --> pdb=" O ILE7B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA7B 200 " --> pdb=" O LEU7B 266 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA7B 268 " --> pdb=" O ALA7B 200 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU7B 202 " --> pdb=" O ALA7B 268 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N PHE7B 270 " --> pdb=" O LEU7B 202 " (cutoff:3.500A) removed outlier: 12.913A pdb=" N ASP7B 204 " --> pdb=" O PHE7B 270 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N PHE7B 265 " --> pdb=" O HIS7B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS7B 371 " --> pdb=" O PHE7B 265 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N LEU7B 368 " --> pdb=" O ALA7B 313 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ALA7B 313 " --> pdb=" O LEU7B 368 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ASN7B 370 " --> pdb=" O LEU7B 311 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain '7B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL7B 92 " --> pdb=" O ALA7B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU7B 66 " --> pdb=" O VAL7B 92 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LYS7B 94 " --> pdb=" O LEU7B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP7B 68 " --> pdb=" O LYS7B 94 " (cutoff:3.500A) removed outlier: 8.584A pdb=" N VAL7B 65 " --> pdb=" O ILE7B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER7B 6 " --> pdb=" O VAL7B 65 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N VAL7B 67 " --> pdb=" O SER7B 6 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N HIS7B 8 " --> pdb=" O VAL7B 67 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N LEU7B 69 " --> pdb=" O HIS7B 8 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU7B 3 " --> pdb=" O GLY7B 133 " (cutoff:3.500A) removed outlier: 8.336A pdb=" N LEU7B 135 " --> pdb=" O GLU7B 3 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N LEU7B 5 " --> pdb=" O LEU7B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR7B 137 " --> pdb=" O LEU7B 5 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N ILE7B 7 " --> pdb=" O THR7B 137 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLN7B 132 " --> pdb=" O ARG7B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE7B 166 " --> pdb=" O GLN7B 132 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE7B 134 " --> pdb=" O PHE7B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE7B 168 " --> pdb=" O PHE7B 134 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET7B 136 " --> pdb=" O PHE7B 168 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL7B 170 " --> pdb=" O MET7B 136 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLY7B 199 " --> pdb=" O ILE7B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA7B 200 " --> pdb=" O LEU7B 266 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA7B 268 " --> pdb=" O ALA7B 200 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU7B 202 " --> pdb=" O ALA7B 268 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N PHE7B 270 " --> pdb=" O LEU7B 202 " (cutoff:3.500A) removed outlier: 12.913A pdb=" N ASP7B 204 " --> pdb=" O PHE7B 270 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N PHE7B 265 " --> pdb=" O HIS7B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS7B 371 " --> pdb=" O PHE7B 265 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA7B 354 " --> pdb=" O PHE7B 317 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain '7B' and resid 52 through 54 Processing sheet with id=AH1, first strand: chain '8A' and resid 10 through 11 removed outlier: 6.055A pdb=" N SER8A 10 " --> pdb=" O VAL8A 71 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP8A 72 " --> pdb=" O ILE8A 95 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain '8A' and resid 53 through 55 Processing sheet with id=AH3, first strand: chain '8A' and resid 140 through 142 Processing sheet with id=AH4, first strand: chain '8A' and resid 203 through 204 removed outlier: 6.258A pdb=" N CYS8A 203 " --> pdb=" O LEU8A 272 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH4 Processing sheet with id=AH5, first strand: chain '8A' and resid 275 through 277 Processing sheet with id=AH6, first strand: chain '8A' and resid 316 through 318 Processing sheet with id=AH7, first strand: chain '8B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL8B 92 " --> pdb=" O ALA8B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU8B 66 " --> pdb=" O VAL8B 92 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N LYS8B 94 " --> pdb=" O LEU8B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP8B 68 " --> pdb=" O LYS8B 94 " (cutoff:3.500A) removed outlier: 8.584A pdb=" N VAL8B 65 " --> pdb=" O ILE8B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER8B 6 " --> pdb=" O VAL8B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL8B 67 " --> pdb=" O SER8B 6 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N HIS8B 8 " --> pdb=" O VAL8B 67 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N LEU8B 69 " --> pdb=" O HIS8B 8 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N GLU8B 3 " --> pdb=" O GLY8B 133 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N LEU8B 135 " --> pdb=" O GLU8B 3 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LEU8B 5 " --> pdb=" O LEU8B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR8B 137 " --> pdb=" O LEU8B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE8B 7 " --> pdb=" O THR8B 137 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLN8B 132 " --> pdb=" O ARG8B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE8B 166 " --> pdb=" O GLN8B 132 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N PHE8B 134 " --> pdb=" O PHE8B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE8B 168 " --> pdb=" O PHE8B 134 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N MET8B 136 " --> pdb=" O PHE8B 168 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL8B 170 " --> pdb=" O MET8B 136 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLY8B 199 " --> pdb=" O ILE8B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA8B 200 " --> pdb=" O LEU8B 266 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N ALA8B 268 " --> pdb=" O ALA8B 200 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU8B 202 " --> pdb=" O ALA8B 268 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N PHE8B 270 " --> pdb=" O LEU8B 202 " (cutoff:3.500A) removed outlier: 12.912A pdb=" N ASP8B 204 " --> pdb=" O PHE8B 270 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N PHE8B 265 " --> pdb=" O HIS8B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS8B 371 " --> pdb=" O PHE8B 265 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N LEU8B 368 " --> pdb=" O ALA8B 313 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ALA8B 313 " --> pdb=" O LEU8B 368 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ASN8B 370 " --> pdb=" O LEU8B 311 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain '8B' and resid 91 through 94 removed outlier: 8.022A pdb=" N VAL8B 92 " --> pdb=" O ALA8B 64 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU8B 66 " --> pdb=" O VAL8B 92 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N LYS8B 94 " --> pdb=" O LEU8B 66 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N ASP8B 68 " --> pdb=" O LYS8B 94 " (cutoff:3.500A) removed outlier: 8.584A pdb=" N VAL8B 65 " --> pdb=" O ILE8B 4 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N SER8B 6 " --> pdb=" O VAL8B 65 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL8B 67 " --> pdb=" O SER8B 6 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N HIS8B 8 " --> pdb=" O VAL8B 67 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N LEU8B 69 " --> pdb=" O HIS8B 8 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N GLU8B 3 " --> pdb=" O GLY8B 133 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N LEU8B 135 " --> pdb=" O GLU8B 3 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LEU8B 5 " --> pdb=" O LEU8B 135 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N THR8B 137 " --> pdb=" O LEU8B 5 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE8B 7 " --> pdb=" O THR8B 137 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLN8B 132 " --> pdb=" O ARG8B 164 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N PHE8B 166 " --> pdb=" O GLN8B 132 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N PHE8B 134 " --> pdb=" O PHE8B 166 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N PHE8B 168 " --> pdb=" O PHE8B 134 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N MET8B 136 " --> pdb=" O PHE8B 168 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL8B 170 " --> pdb=" O MET8B 136 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLY8B 199 " --> pdb=" O ILE8B 165 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA8B 200 " --> pdb=" O LEU8B 266 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N ALA8B 268 " --> pdb=" O ALA8B 200 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU8B 202 " --> pdb=" O ALA8B 268 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N PHE8B 270 " --> pdb=" O LEU8B 202 " (cutoff:3.500A) removed outlier: 12.912A pdb=" N ASP8B 204 " --> pdb=" O PHE8B 270 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N PHE8B 265 " --> pdb=" O HIS8B 371 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N HIS8B 371 " --> pdb=" O PHE8B 265 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA8B 354 " --> pdb=" O PHE8B 317 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain '8B' and resid 52 through 54 3248 hydrogen bonds defined for protein. 9528 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: 31.19 Time building geometry restraints manager: 15.55 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 11798 1.31 - 1.44: 18612 1.44 - 1.57: 37703 1.57 - 1.71: 95 1.71 - 1.84: 512 Bond restraints: 68720 Sorted by residual: bond pdb=" CA ALA6B 268 " pdb=" C ALA6B 268 " ideal model delta sigma weight residual 1.522 1.457 0.065 1.20e-02 6.94e+03 2.93e+01 bond pdb=" CA ALA4B 268 " pdb=" C ALA4B 268 " ideal model delta sigma weight residual 1.522 1.457 0.065 1.20e-02 6.94e+03 2.93e+01 bond pdb=" CA ALA2B 268 " pdb=" C ALA2B 268 " ideal model delta sigma weight residual 1.522 1.457 0.065 1.20e-02 6.94e+03 2.92e+01 bond pdb=" CA ALA1B 268 " pdb=" C ALA1B 268 " ideal model delta sigma weight residual 1.522 1.457 0.065 1.20e-02 6.94e+03 2.92e+01 bond pdb=" CA ALA5B 268 " pdb=" C ALA5B 268 " ideal model delta sigma weight residual 1.522 1.457 0.065 1.20e-02 6.94e+03 2.92e+01 ... (remaining 68715 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.44: 85397 2.44 - 4.89: 6606 4.89 - 7.33: 861 7.33 - 9.78: 208 9.78 - 12.22: 48 Bond angle restraints: 93120 Sorted by residual: angle pdb=" N VAL8B 181 " pdb=" CA VAL8B 181 " pdb=" C VAL8B 181 " ideal model delta sigma weight residual 111.91 105.89 6.02 8.90e-01 1.26e+00 4.57e+01 angle pdb=" N VAL1B 181 " pdb=" CA VAL1B 181 " pdb=" C VAL1B 181 " ideal model delta sigma weight residual 111.91 105.91 6.00 8.90e-01 1.26e+00 4.54e+01 angle pdb=" N VAL3B 181 " pdb=" CA VAL3B 181 " pdb=" C VAL3B 181 " ideal model delta sigma weight residual 111.91 105.92 5.99 8.90e-01 1.26e+00 4.54e+01 angle pdb=" N VAL6B 181 " pdb=" CA VAL6B 181 " pdb=" C VAL6B 181 " ideal model delta sigma weight residual 111.91 105.92 5.99 8.90e-01 1.26e+00 4.53e+01 angle pdb=" N VAL7B 181 " pdb=" CA VAL7B 181 " pdb=" C VAL7B 181 " ideal model delta sigma weight residual 111.91 105.92 5.99 8.90e-01 1.26e+00 4.53e+01 ... (remaining 93115 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.94: 39437 22.94 - 45.89: 1499 45.89 - 68.83: 264 68.83 - 91.78: 40 91.78 - 114.72: 16 Dihedral angle restraints: 41256 sinusoidal: 16320 harmonic: 24936 Sorted by residual: dihedral pdb=" CA ALA3A 398 " pdb=" C ALA3A 398 " pdb=" N PHE3A 399 " pdb=" CA PHE3A 399 " ideal model delta harmonic sigma weight residual -180.00 -121.32 -58.68 0 5.00e+00 4.00e-02 1.38e+02 dihedral pdb=" CA ALA7A 398 " pdb=" C ALA7A 398 " pdb=" N PHE7A 399 " pdb=" CA PHE7A 399 " ideal model delta harmonic sigma weight residual -180.00 -121.32 -58.68 0 5.00e+00 4.00e-02 1.38e+02 dihedral pdb=" CA ALA4A 398 " pdb=" C ALA4A 398 " pdb=" N PHE4A 399 " pdb=" CA PHE4A 399 " ideal model delta harmonic sigma weight residual -180.00 -121.34 -58.66 0 5.00e+00 4.00e-02 1.38e+02 ... (remaining 41253 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.170: 9557 0.170 - 0.339: 811 0.339 - 0.508: 24 0.508 - 0.678: 8 0.678 - 0.847: 8 Chirality restraints: 10408 Sorted by residual: chirality pdb=" CA PHE4A 399 " pdb=" N PHE4A 399 " pdb=" C PHE4A 399 " pdb=" CB PHE4A 399 " both_signs ideal model delta sigma weight residual False 2.51 1.66 0.85 2.00e-01 2.50e+01 1.80e+01 chirality pdb=" CA PHE8A 399 " pdb=" N PHE8A 399 " pdb=" C PHE8A 399 " pdb=" CB PHE8A 399 " both_signs ideal model delta sigma weight residual False 2.51 1.66 0.85 2.00e-01 2.50e+01 1.79e+01 chirality pdb=" CA PHE1A 399 " pdb=" N PHE1A 399 " pdb=" C PHE1A 399 " pdb=" CB PHE1A 399 " both_signs ideal model delta sigma weight residual False 2.51 1.66 0.85 2.00e-01 2.50e+01 1.79e+01 ... (remaining 10405 not shown) Planarity restraints: 12096 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' GDP5B 501 " -0.075 2.00e-02 2.50e+03 2.98e-02 2.67e+01 pdb=" N9 GDP5B 501 " 0.013 2.00e-02 2.50e+03 pdb=" C8 GDP5B 501 " 0.037 2.00e-02 2.50e+03 pdb=" N7 GDP5B 501 " 0.022 2.00e-02 2.50e+03 pdb=" C5 GDP5B 501 " 0.001 2.00e-02 2.50e+03 pdb=" C6 GDP5B 501 " -0.022 2.00e-02 2.50e+03 pdb=" O6 GDP5B 501 " -0.035 2.00e-02 2.50e+03 pdb=" N1 GDP5B 501 " -0.004 2.00e-02 2.50e+03 pdb=" C2 GDP5B 501 " 0.007 2.00e-02 2.50e+03 pdb=" N2 GDP5B 501 " 0.007 2.00e-02 2.50e+03 pdb=" N3 GDP5B 501 " 0.031 2.00e-02 2.50e+03 pdb=" C4 GDP5B 501 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' GDP8B 501 " 0.075 2.00e-02 2.50e+03 2.98e-02 2.66e+01 pdb=" N9 GDP8B 501 " -0.013 2.00e-02 2.50e+03 pdb=" C8 GDP8B 501 " -0.038 2.00e-02 2.50e+03 pdb=" N7 GDP8B 501 " -0.021 2.00e-02 2.50e+03 pdb=" C5 GDP8B 501 " -0.002 2.00e-02 2.50e+03 pdb=" C6 GDP8B 501 " 0.022 2.00e-02 2.50e+03 pdb=" O6 GDP8B 501 " 0.035 2.00e-02 2.50e+03 pdb=" N1 GDP8B 501 " 0.004 2.00e-02 2.50e+03 pdb=" C2 GDP8B 501 " -0.008 2.00e-02 2.50e+03 pdb=" N2 GDP8B 501 " -0.007 2.00e-02 2.50e+03 pdb=" N3 GDP8B 501 " -0.031 2.00e-02 2.50e+03 pdb=" C4 GDP8B 501 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' GDP2B 501 " -0.074 2.00e-02 2.50e+03 2.98e-02 2.66e+01 pdb=" N9 GDP2B 501 " 0.012 2.00e-02 2.50e+03 pdb=" C8 GDP2B 501 " 0.037 2.00e-02 2.50e+03 pdb=" N7 GDP2B 501 " 0.022 2.00e-02 2.50e+03 pdb=" C5 GDP2B 501 " 0.001 2.00e-02 2.50e+03 pdb=" C6 GDP2B 501 " -0.022 2.00e-02 2.50e+03 pdb=" O6 GDP2B 501 " -0.035 2.00e-02 2.50e+03 pdb=" N1 GDP2B 501 " -0.004 2.00e-02 2.50e+03 pdb=" C2 GDP2B 501 " 0.007 2.00e-02 2.50e+03 pdb=" N2 GDP2B 501 " 0.007 2.00e-02 2.50e+03 pdb=" N3 GDP2B 501 " 0.031 2.00e-02 2.50e+03 pdb=" C4 GDP2B 501 " 0.018 2.00e-02 2.50e+03 ... (remaining 12093 not shown) Histogram of nonbonded interaction distances: 0.18 - 1.12: 53 1.12 - 2.07: 407 2.07 - 3.01: 36407 3.01 - 3.96: 193320 3.96 - 4.90: 366736 Warning: very small nonbonded interaction distances. Nonbonded interactions: 596923 Sorted by model distance: nonbonded pdb=" CB TYR1B 342 " pdb=" CZ ARG5A 396 " model vdw 0.180 3.670 nonbonded pdb=" OG SER1B 346 " pdb=" O GLN5A 178 " model vdw 0.192 3.040 nonbonded pdb=" OD2 ASP2B 327 " pdb=" CE2 PHE6A 212 " model vdw 0.319 3.340 nonbonded pdb=" CG TYR3B 342 " pdb=" CD ARG7A 396 " model vdw 0.391 3.660 nonbonded pdb=" CB TYR2B 342 " pdb=" NE ARG6A 396 " model vdw 0.441 3.520 ... (remaining 596918 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 '1A' selection = chain '2A' selection = chain '3A' selection = chain '4A' selection = chain '5A' selection = chain '6A' selection = chain '7A' selection = chain '8A' } ncs_group { reference = chain '1B' selection = chain '2B' selection = chain '3B' selection = chain '4B' selection = chain '5B' selection = chain '6B' selection = chain '7B' selection = chain '8B' } ncs_group { reference = chain '1C' selection = chain '2C' selection = chain '3C' selection = chain '4C' selection = chain '5C' selection = chain '6C' selection = chain '7C' selection = chain '8C' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.230 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: 0.080 Extract box with map and model: 2.110 Check model and map are aligned: 0.400 Set scattering table: 0.500 Process input model: 111.460 Find NCS groups from input model: 2.940 Set up NCS constraints: 0.480 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: 0.020 Load rotamer database and sin/cos tables:2.390 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 121.610 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5908 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 : 0.014 0.107 68720 Z= 0.933 Angle : 1.478 12.220 93120 Z= 0.868 Chirality : 0.104 0.847 10408 Planarity : 0.009 0.128 12096 Dihedral : 13.273 114.720 25192 Min Nonbonded Distance : 0.180 Molprobity Statistics. All-atom Clashscore : 18.46 Ramachandran Plot: Outliers : 0.84 % Allowed : 6.31 % Favored : 92.85 % Rotamer: Outliers : 1.36 % Allowed : 5.30 % Favored : 93.34 % Cbeta Deviations : 0.40 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.48 % 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: -4.52 (0.07), residues: 8568 helix: -2.75 (0.06), residues: 4560 sheet: -2.88 (0.15), residues: 856 loop : -3.14 (0.09), residues: 3152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.007 TRP5A 402 HIS 0.014 0.004 HIS6A 270 PHE 0.039 0.008 PHE7B 317 TYR 0.043 0.009 TYR1B 160 ARG 0.023 0.002 ARG5C 91 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2527 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 2431 time to evaluate : 5.622 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 46 ARG cc_start: 0.8657 (ptp-170) cc_final: 0.8434 (ptp90) REVERT: 1A 79 ASP cc_start: 0.8882 (m-30) cc_final: 0.8317 (t0) REVERT: 1A 99 GLU cc_start: 0.8788 (mt-10) cc_final: 0.8579 (mm-30) REVERT: 1A 105 PHE cc_start: 0.8825 (t80) cc_final: 0.8608 (t80) REVERT: 1A 115 GLU cc_start: 0.8880 (tm-30) cc_final: 0.8480 (tm-30) REVERT: 1A 213 ASP cc_start: 0.8666 (m-30) cc_final: 0.7982 (t0) REVERT: 1A 253 GLU cc_start: 0.8986 (mt-10) cc_final: 0.8146 (pm20) REVERT: 1A 295 MET cc_start: 0.8314 (mtm) cc_final: 0.7966 (mtt) REVERT: 1A 297 LYS cc_start: 0.8303 (mttt) cc_final: 0.8035 (mtpp) REVERT: 1A 310 SER cc_start: 0.8317 (m) cc_final: 0.8084 (p) REVERT: 1A 313 GLU cc_start: 0.9353 (mt-10) cc_final: 0.8882 (tp30) REVERT: 1A 342 GLU cc_start: 0.9094 (tp30) cc_final: 0.8757 (mp0) REVERT: 1A 361 GLN cc_start: 0.8662 (tp40) cc_final: 0.8349 (tt0) REVERT: 1A 388 HIS cc_start: 0.7942 (t-170) cc_final: 0.7701 (t-90) REVERT: 1A 410 GLU cc_start: 0.8403 (mt-10) cc_final: 0.8120 (tm-30) REVERT: 1B 19 SER cc_start: 0.8905 (m) cc_final: 0.8625 (t) REVERT: 1B 22 ARG cc_start: 0.8457 (mtp180) cc_final: 0.8065 (ptp-110) REVERT: 1B 26 ARG cc_start: 0.8846 (mtp180) cc_final: 0.8587 (ttm-80) REVERT: 1B 30 LEU cc_start: 0.7411 (mt) cc_final: 0.6986 (mt) REVERT: 1B 107 ASN cc_start: 0.8482 (t160) cc_final: 0.8200 (t0) REVERT: 1B 114 ILE cc_start: 0.9042 (tp) cc_final: 0.8792 (tp) REVERT: 1B 126 GLU cc_start: 0.9075 (mm-30) cc_final: 0.8708 (tp30) REVERT: 1B 164 ARG cc_start: 0.8827 (mmt-90) cc_final: 0.8338 (mmt-90) REVERT: 1B 165 ILE cc_start: 0.8852 (mt) cc_final: 0.8642 (mt) REVERT: 1B 209 PHE cc_start: 0.8787 (m-10) cc_final: 0.7992 (m-10) REVERT: 1B 252 GLU cc_start: 0.7810 (mt-10) cc_final: 0.7296 (mt-10) REVERT: 1B 307 GLN cc_start: 0.8396 (tt0) cc_final: 0.8104 (tm-30) REVERT: 1B 407 MET cc_start: 0.9157 (ttt) cc_final: 0.8951 (mtt) REVERT: 1B 408 MET cc_start: 0.8051 (mtp) cc_final: 0.7650 (mtp) REVERT: 1C 22 LEU cc_start: 0.5900 (OUTLIER) cc_final: 0.5637 (tp) REVERT: 1C 237 MET cc_start: 0.1461 (ptp) cc_final: 0.0872 (mmm) REVERT: 2A 52 PHE cc_start: 0.8439 (m-10) cc_final: 0.8115 (m-80) REVERT: 2A 79 ASP cc_start: 0.8572 (m-30) cc_final: 0.7998 (p0) REVERT: 2A 110 LEU cc_start: 0.7784 (OUTLIER) cc_final: 0.7370 (pp) REVERT: 2A 119 GLU cc_start: 0.8763 (tt0) cc_final: 0.8150 (tp30) REVERT: 2A 125 ASP cc_start: 0.8707 (t70) cc_final: 0.8332 (t70) REVERT: 2A 209 GLU cc_start: 0.8557 (tt0) cc_final: 0.8221 (tm-30) REVERT: 2A 247 SER cc_start: 0.7805 (m) cc_final: 0.7573 (t) REVERT: 2A 258 GLU cc_start: 0.8238 (tt0) cc_final: 0.7975 (mt-10) REVERT: 2A 290 LEU cc_start: 0.6976 (mt) cc_final: 0.6753 (mp) REVERT: 2A 297 LYS cc_start: 0.8489 (mttt) cc_final: 0.8246 (mptt) REVERT: 2A 310 SER cc_start: 0.8053 (m) cc_final: 0.7648 (p) REVERT: 2A 313 GLU cc_start: 0.8696 (mt-10) cc_final: 0.8365 (tm-30) REVERT: 2A 360 GLU cc_start: 0.8486 (pp20) cc_final: 0.8064 (tp30) REVERT: 2B 3 GLU cc_start: 0.8796 (mt-10) cc_final: 0.8479 (mp0) REVERT: 2B 53 HIS cc_start: 0.8596 (t-90) cc_final: 0.8381 (t-90) REVERT: 2B 129 LYS cc_start: 0.7719 (mtpt) cc_final: 0.7341 (tptt) REVERT: 2B 131 LEU cc_start: 0.8014 (tp) cc_final: 0.7445 (tt) REVERT: 2B 178 ASP cc_start: 0.9162 (t0) cc_final: 0.8908 (t0) REVERT: 2B 209 PHE cc_start: 0.7846 (m-10) cc_final: 0.6949 (m-10) REVERT: 2B 213 LYS cc_start: 0.8923 (tptm) cc_final: 0.8648 (tptp) REVERT: 2B 248 THR cc_start: 0.7755 (m) cc_final: 0.7472 (m) REVERT: 2B 252 GLU cc_start: 0.7190 (mt-10) cc_final: 0.6760 (mt-10) REVERT: 2B 297 ASP cc_start: 0.8859 (m-30) cc_final: 0.8620 (p0) REVERT: 2B 307 GLN cc_start: 0.8063 (tt0) cc_final: 0.7656 (tm-30) REVERT: 2B 353 TYR cc_start: 0.8493 (m-80) cc_final: 0.8013 (m-10) REVERT: 2B 386 ASP cc_start: 0.8613 (t70) cc_final: 0.8180 (t0) REVERT: 2B 406 ASP cc_start: 0.8229 (m-30) cc_final: 0.7841 (t0) REVERT: 2C 20 ARG cc_start: 0.6012 (mtm-85) cc_final: 0.5447 (mtm-85) REVERT: 2C 22 LEU cc_start: 0.5623 (OUTLIER) cc_final: 0.4739 (tp) REVERT: 2C 237 MET cc_start: -0.0158 (ptp) cc_final: -0.0519 (ptm) REVERT: 3A 17 GLN cc_start: 0.9021 (mt0) cc_final: 0.8817 (mt0) REVERT: 3A 49 TRP cc_start: 0.8084 (p-90) cc_final: 0.7470 (p-90) REVERT: 3A 118 PRO cc_start: 0.9100 (Cg_exo) cc_final: 0.8802 (Cg_endo) REVERT: 3A 326 ILE cc_start: 0.8856 (mm) cc_final: 0.8655 (mt) REVERT: 3A 330 LYS cc_start: 0.8756 (mmtp) cc_final: 0.8458 (tptp) REVERT: 3A 385 ARG cc_start: 0.8630 (mtt180) cc_final: 0.8074 (mtm110) REVERT: 3A 392 LYS cc_start: 0.8299 (mtpp) cc_final: 0.7673 (tttm) REVERT: 3B 20 PHE cc_start: 0.7925 (t80) cc_final: 0.7624 (t80) REVERT: 3B 32 GLU cc_start: 0.7532 (mm-30) cc_final: 0.6868 (tp30) REVERT: 3B 109 GLU cc_start: 0.8001 (mm-30) cc_final: 0.7603 (tp30) REVERT: 3B 209 PHE cc_start: 0.8072 (m-10) cc_final: 0.7086 (m-10) REVERT: 3B 228 ILE cc_start: 0.8685 (mp) cc_final: 0.8259 (mt) REVERT: 3B 253 PHE cc_start: 0.8783 (m-80) cc_final: 0.8259 (m-80) REVERT: 3B 291 ARG cc_start: 0.9001 (mtt90) cc_final: 0.8772 (mtm110) REVERT: 3B 406 ASP cc_start: 0.8992 (m-30) cc_final: 0.8756 (t0) REVERT: 3B 408 MET cc_start: 0.7238 (mtp) cc_final: 0.6909 (tpt) REVERT: 3B 414 GLN cc_start: 0.7342 (mt0) cc_final: 0.6787 (tp-100) REVERT: 3C 203 LEU cc_start: 0.3719 (tp) cc_final: 0.2914 (pp) REVERT: 4A 79 ASP cc_start: 0.8856 (m-30) cc_final: 0.8468 (p0) REVERT: 4A 82 LYS cc_start: 0.8131 (mttt) cc_final: 0.7860 (pptt) REVERT: 4A 184 THR cc_start: 0.7748 (p) cc_final: 0.7417 (p) REVERT: 4A 209 GLU cc_start: 0.7328 (tt0) cc_final: 0.7045 (tp30) REVERT: 4A 212 PHE cc_start: 0.6729 (m-10) cc_final: 0.6020 (m-10) REVERT: 4A 213 ASP cc_start: 0.7784 (m-30) cc_final: 0.7557 (m-30) REVERT: 4A 228 ASP cc_start: 0.8748 (m-30) cc_final: 0.8472 (t0) REVERT: 4A 235 GLU cc_start: 0.8782 (tp30) cc_final: 0.8366 (mt-10) REVERT: 4A 251 THR cc_start: 0.8881 (m) cc_final: 0.8652 (p) REVERT: 4A 361 GLN cc_start: 0.9051 (tp40) cc_final: 0.8819 (mm110) REVERT: 4A 379 ILE cc_start: 0.8787 (tt) cc_final: 0.8584 (mm) REVERT: 4A 383 LEU cc_start: 0.9166 (mt) cc_final: 0.8957 (mt) REVERT: 4B 118 MET cc_start: 0.8129 (mmm) cc_final: 0.7799 (mtm) REVERT: 4B 131 LEU cc_start: 0.7977 (tp) cc_final: 0.7520 (tp) REVERT: 4B 137 THR cc_start: 0.8605 (m) cc_final: 0.7925 (p) REVERT: 4B 156 LEU cc_start: 0.8445 (tp) cc_final: 0.8108 (mm) REVERT: 4B 173 SER cc_start: 0.7633 (t) cc_final: 0.6990 (p) REVERT: 4B 179 SER cc_start: 0.8424 (t) cc_final: 0.8144 (t) REVERT: 4B 250 LEU cc_start: 0.8369 (mp) cc_final: 0.8152 (mt) REVERT: 4B 251 SER cc_start: 0.9024 (m) cc_final: 0.8686 (t) REVERT: 4B 298 ASN cc_start: 0.5848 (t160) cc_final: 0.5528 (t0) REVERT: 4B 388 MET cc_start: 0.8168 (ttm) cc_final: 0.7949 (ttp) REVERT: 4B 394 TYR cc_start: 0.7504 (m-80) cc_final: 0.7303 (m-80) REVERT: 4B 406 ASP cc_start: 0.7975 (m-30) cc_final: 0.7726 (m-30) REVERT: 4B 407 MET cc_start: 0.7678 (ttt) cc_final: 0.7408 (mtt) REVERT: 4B 410 LYS cc_start: 0.8514 (tmtp) cc_final: 0.8292 (ttmm) REVERT: 5A 79 ASP cc_start: 0.8002 (m-30) cc_final: 0.7592 (p0) REVERT: 5A 392 LYS cc_start: 0.6563 (mtpp) cc_final: 0.6211 (mtpt) REVERT: 5A 422 GLU cc_start: 0.7459 (mt-10) cc_final: 0.7204 (mt-10) REVERT: 5B 14 ASN cc_start: 0.6387 (m110) cc_final: 0.6091 (m110) REVERT: 5B 35 THR cc_start: 0.5898 (p) cc_final: 0.5662 (t) REVERT: 5B 245 LYS cc_start: 0.4735 (mptt) cc_final: 0.4365 (mmtt) REVERT: 5B 322 LYS cc_start: 0.2363 (pptt) cc_final: 0.1896 (tptm) REVERT: 5B 324 LYS cc_start: 0.6362 (tmtp) cc_final: 0.5862 (mmmt) REVERT: 5B 407 MET cc_start: 0.7790 (ttt) cc_final: 0.6560 (mmt) REVERT: 5C 174 MET cc_start: 0.0752 (OUTLIER) cc_final: -0.0403 (mtm) REVERT: 5C 222 LYS cc_start: 0.1634 (OUTLIER) cc_final: 0.1062 (pttt) REVERT: 5C 228 ASP cc_start: 0.6618 (OUTLIER) cc_final: 0.6369 (m-30) REVERT: 6A 79 ASP cc_start: 0.6717 (m-30) cc_final: 0.6095 (p0) REVERT: 6A 133 ASN cc_start: 0.7462 (t0) cc_final: 0.7155 (t0) REVERT: 6A 157 GLU cc_start: 0.7765 (mt-10) cc_final: 0.7421 (mt-10) REVERT: 6A 360 GLU cc_start: 0.7577 (pp20) cc_final: 0.7219 (pt0) REVERT: 6A 370 MET cc_start: 0.6667 (tpp) cc_final: 0.6436 (tpt) REVERT: 6A 403 TYR cc_start: 0.5537 (m-10) cc_final: 0.4865 (m-10) REVERT: 6B 154 GLU cc_start: 0.8132 (mt-10) cc_final: 0.7930 (mm-30) REVERT: 6B 158 GLN cc_start: 0.7153 (mt0) cc_final: 0.6728 (mm-40) REVERT: 6B 222 TYR cc_start: 0.5386 (m-10) cc_final: 0.5095 (m-80) REVERT: 6B 355 GLU cc_start: 0.7272 (pt0) cc_final: 0.6893 (tt0) REVERT: 6B 372 THR cc_start: 0.6444 (p) cc_final: 0.5995 (t) REVERT: 6B 388 MET cc_start: 0.6792 (ttm) cc_final: 0.6479 (ttm) REVERT: 6B 417 THR cc_start: 0.7018 (m) cc_final: 0.6426 (m) REVERT: 6C 174 MET cc_start: -0.0348 (OUTLIER) cc_final: -0.0873 (ttp) REVERT: 6C 198 MET cc_start: -0.1588 (ttt) cc_final: -0.2165 (ttt) REVERT: 6C 237 MET cc_start: 0.2633 (ptp) cc_final: 0.2285 (ttt) REVERT: 7A 250 LEU cc_start: 0.4384 (mt) cc_final: 0.3618 (mt) REVERT: 7A 316 PHE cc_start: 0.7382 (m-10) cc_final: 0.6550 (m-10) REVERT: 7A 344 LEU cc_start: 0.6558 (mt) cc_final: 0.6345 (mt) REVERT: 7A 345 PRO cc_start: 0.7509 (Cg_exo) cc_final: 0.6404 (Cg_endo) REVERT: 7A 352 THR cc_start: 0.5994 (t) cc_final: 0.5707 (t) REVERT: 7A 385 ARG cc_start: 0.7136 (mtt180) cc_final: 0.6693 (ptt90) REVERT: 7B 182 GLU cc_start: 0.8324 (tt0) cc_final: 0.8007 (tt0) REVERT: 7B 223 MET cc_start: 0.6311 (mmp) cc_final: 0.5719 (tpp) REVERT: 7B 245 LYS cc_start: 0.6446 (mptt) cc_final: 0.5442 (ttpt) REVERT: 7B 333 ILE cc_start: 0.6595 (mm) cc_final: 0.6275 (mm) REVERT: 7B 342 TYR cc_start: 0.7116 (p90) cc_final: 0.5951 (t80) REVERT: 7B 369 VAL cc_start: 0.7403 (t) cc_final: 0.7067 (t) REVERT: 7B 381 LEU cc_start: 0.7444 (mm) cc_final: 0.7172 (mt) REVERT: 7C 232 ARG cc_start: 0.4468 (OUTLIER) cc_final: 0.3812 (ppt170) REVERT: 8A 283 ASP cc_start: 0.4941 (p0) cc_final: 0.4718 (m-30) REVERT: 8A 300 PHE cc_start: 0.5705 (m-80) cc_final: 0.5169 (m-80) REVERT: 8A 349 TRP cc_start: 0.3537 (t-100) cc_final: 0.3300 (t-100) REVERT: 8B 2 ARG cc_start: 0.5382 (mtm110) cc_final: 0.4800 (mtt180) REVERT: 8B 96 PRO cc_start: 0.6473 (Cg_exo) cc_final: 0.6166 (Cg_endo) REVERT: 8B 109 GLU cc_start: 0.7356 (mm-30) cc_final: 0.7140 (tp30) REVERT: 8B 223 MET cc_start: 0.7069 (mmp) cc_final: 0.6375 (tpt) REVERT: 8B 245 LYS cc_start: 0.6858 (mptt) cc_final: 0.6653 (mmtt) REVERT: 8B 252 GLU cc_start: 0.5836 (mt-10) cc_final: 0.5579 (mm-30) REVERT: 8B 257 LEU cc_start: 0.5473 (mt) cc_final: 0.5095 (mp) REVERT: 8B 273 MET cc_start: 0.6834 (mtp) cc_final: 0.6231 (mtm) REVERT: 8B 342 TYR cc_start: 0.6543 (p90) cc_final: 0.5951 (t80) REVERT: 8B 350 LYS cc_start: 0.6470 (ptmm) cc_final: 0.6062 (mmmt) REVERT: 8B 399 GLU cc_start: 0.6752 (mt-10) cc_final: 0.6075 (mt-10) REVERT: 8B 420 GLN cc_start: 0.6401 (tp-100) cc_final: 0.6166 (tp-100) REVERT: 8C 198 MET cc_start: -0.0038 (ttt) cc_final: -0.0381 (ptm) REVERT: 8C 228 ASP cc_start: 0.3824 (OUTLIER) cc_final: 0.3390 (m-30) outliers start: 96 outliers final: 16 residues processed: 2495 average time/residue: 0.6960 time to fit residues: 2852.3556 Evaluate side-chains 1428 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 1403 time to evaluate : 5.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1B residue 85 LEU Chi-restraints excluded: chain 1C residue 22 LEU Chi-restraints excluded: chain 2A residue 110 LEU Chi-restraints excluded: chain 2B residue 67 VAL Chi-restraints excluded: chain 2C residue 22 LEU Chi-restraints excluded: chain 2C residue 222 LYS Chi-restraints excluded: chain 2C residue 228 ASP Chi-restraints excluded: chain 3B residue 67 VAL Chi-restraints excluded: chain 3C residue 22 LEU Chi-restraints excluded: chain 3C residue 222 LYS Chi-restraints excluded: chain 4A residue 110 LEU Chi-restraints excluded: chain 4B residue 67 VAL Chi-restraints excluded: chain 4C residue 228 ASP Chi-restraints excluded: chain 5C residue 174 MET Chi-restraints excluded: chain 5C residue 222 LYS Chi-restraints excluded: chain 5C residue 228 ASP Chi-restraints excluded: chain 6B residue 85 LEU Chi-restraints excluded: chain 6C residue 174 MET Chi-restraints excluded: chain 6C residue 228 ASP Chi-restraints excluded: chain 6C residue 232 ARG Chi-restraints excluded: chain 7C residue 22 LEU Chi-restraints excluded: chain 7C residue 222 LYS Chi-restraints excluded: chain 7C residue 232 ARG Chi-restraints excluded: chain 8B residue 67 VAL Chi-restraints excluded: chain 8C residue 228 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 722 optimal weight: 3.9990 chunk 648 optimal weight: 5.9990 chunk 360 optimal weight: 0.9980 chunk 221 optimal weight: 8.9990 chunk 437 optimal weight: 0.9990 chunk 346 optimal weight: 6.9990 chunk 670 optimal weight: 0.8980 chunk 259 optimal weight: 5.9990 chunk 407 optimal weight: 6.9990 chunk 499 optimal weight: 0.7980 chunk 777 optimal weight: 0.0170 overall best weight: 0.7420 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1A 17 GLN 1A 48 ASN 1A 208 ASN 1A 376 ASN 1A 389 ASN 1B 47 ASN 1B 100 ASN 1B 107 ASN ** 1B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 196 ASN 1B 217 ASN 1B 256 ASN 1B 298 ASN 1B 392 HIS 1B 396 HIS 1B 400 ASN 1C 84 HIS 2A 17 GLN ** 2A 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2A 208 ASN 2A 216 HIS 2A 266 GLN ** 2A 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2B 47 ASN 2B 107 ASN ** 2B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2B 217 ASN 2B 256 ASN 2B 298 ASN 2B 329 ASN 2C 122 ASN 2C 165 ASN 2C 180 GLN 3A 5 ASN 3A 376 ASN 3A 428 GLN 3B 15 GLN 3B 47 ASN 3B 100 ASN ** 3B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 217 ASN 3B 256 ASN 3B 285 ASN 3B 298 ASN 3B 392 HIS 3C 45 GLN 4A 17 GLN 4A 216 HIS 4A 262 ASN ** 4A 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 196 ASN 4B 217 ASN ** 4B 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 298 ASN 4B 329 ASN 4B 396 HIS ** 5A 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 178 GLN 5A 366 HIS ** 5A 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 11 GLN 5B 15 GLN 5B 47 ASN 5B 119 ASN ** 5B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 196 ASN 5B 217 ASN 5B 298 ASN ** 6A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6A 208 ASN 6A 389 ASN 6B 47 ASN 6B 107 ASN ** 6B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6B 196 ASN 6B 217 ASN 6B 298 ASN ** 6B 371 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6B 413 ASN 6C 45 GLN 6C 183 HIS ** 7A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7A 262 ASN 7A 376 ASN 7A 389 ASN ** 7B 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7B 47 ASN 7B 107 ASN 7B 196 ASN 7B 217 ASN 7B 256 ASN 7B 298 ASN 7C 130 GLN 8A 16 ASN 8A 48 ASN 8A 208 ASN 8A 220 ASN ** 8A 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8A 389 ASN ** 8B 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 217 ASN 8B 256 ASN 8B 298 ASN 8B 329 ASN 8B 392 HIS Total number of N/Q/H flips: 88 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6155 moved from start: 0.4037 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 68720 Z= 0.228 Angle : 0.748 11.420 93120 Z= 0.384 Chirality : 0.046 0.233 10408 Planarity : 0.006 0.099 12096 Dihedral : 8.959 167.314 9620 Min Nonbonded Distance : 2.430 Molprobity Statistics. All-atom Clashscore : 17.59 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.29 % Favored : 94.68 % Rotamer: Outliers : 3.09 % Allowed : 13.05 % Favored : 83.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.10 % Twisted Proline : 2.50 % Twisted General : 0.21 % 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: -2.54 (0.08), residues: 8568 helix: -0.83 (0.07), residues: 4600 sheet: -2.25 (0.16), residues: 848 loop : -2.70 (0.10), residues: 3120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP4A 349 HIS 0.011 0.001 HIS4B 8 PHE 0.023 0.002 PHE4A 151 TYR 0.029 0.002 TYR4C 24 ARG 0.024 0.001 ARG7A 396 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1910 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 218 poor density : 1692 time to evaluate : 5.663 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 16 ASN cc_start: 0.8835 (m-40) cc_final: 0.8431 (m110) REVERT: 1A 46 ARG cc_start: 0.8607 (ptp-170) cc_final: 0.8355 (ptp90) REVERT: 1A 79 ASP cc_start: 0.8747 (m-30) cc_final: 0.8292 (t0) REVERT: 1A 99 GLU cc_start: 0.8675 (mt-10) cc_final: 0.8474 (mm-30) REVERT: 1A 105 PHE cc_start: 0.8718 (t80) cc_final: 0.8469 (t80) REVERT: 1A 199 SER cc_start: 0.8281 (t) cc_final: 0.7862 (p) REVERT: 1A 207 ASP cc_start: 0.8567 (t70) cc_final: 0.8293 (m-30) REVERT: 1A 231 LEU cc_start: 0.8536 (mt) cc_final: 0.8006 (mt) REVERT: 1A 287 PHE cc_start: 0.8053 (m-80) cc_final: 0.7762 (m-80) REVERT: 1A 295 MET cc_start: 0.8300 (mtm) cc_final: 0.7841 (mtt) REVERT: 1A 313 GLU cc_start: 0.9321 (mt-10) cc_final: 0.8966 (tp30) REVERT: 1A 342 GLU cc_start: 0.9016 (tp30) cc_final: 0.8732 (mp0) REVERT: 1A 349 TRP cc_start: 0.7607 (t-100) cc_final: 0.6757 (t60) REVERT: 1A 410 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7806 (tm-30) REVERT: 1B 26 ARG cc_start: 0.8754 (mtp180) cc_final: 0.8546 (ttm-80) REVERT: 1B 100 ASN cc_start: 0.8568 (m110) cc_final: 0.8100 (t0) REVERT: 1B 164 ARG cc_start: 0.8817 (mmt-90) cc_final: 0.8570 (mmt-90) REVERT: 1B 304 ASP cc_start: 0.7563 (t0) cc_final: 0.7116 (t70) REVERT: 1B 307 GLN cc_start: 0.8355 (tt0) cc_final: 0.8123 (tm-30) REVERT: 1B 371 HIS cc_start: 0.7742 (t-170) cc_final: 0.7378 (t-170) REVERT: 1B 407 MET cc_start: 0.9218 (ttt) cc_final: 0.8732 (mtt) REVERT: 1C 237 MET cc_start: 0.1709 (ptp) cc_final: -0.0006 (ppp) REVERT: 2A 56 LEU cc_start: 0.7060 (OUTLIER) cc_final: 0.6799 (tm) REVERT: 2A 99 GLU cc_start: 0.8188 (pm20) cc_final: 0.7908 (pt0) REVERT: 2A 110 LEU cc_start: 0.7646 (OUTLIER) cc_final: 0.7036 (pp) REVERT: 2A 121 MET cc_start: 0.8794 (OUTLIER) cc_final: 0.8546 (mmm) REVERT: 2A 161 GLU cc_start: 0.8566 (OUTLIER) cc_final: 0.8165 (mt-10) REVERT: 2A 258 GLU cc_start: 0.8079 (tt0) cc_final: 0.7517 (mt-10) REVERT: 2A 297 LYS cc_start: 0.8543 (mttt) cc_final: 0.8241 (mptt) REVERT: 2A 310 SER cc_start: 0.7885 (m) cc_final: 0.7354 (p) REVERT: 2A 313 GLU cc_start: 0.8813 (mt-10) cc_final: 0.8489 (tp30) REVERT: 2A 340 MET cc_start: 0.8350 (mmt) cc_final: 0.8088 (mmt) REVERT: 2B 82 MET cc_start: 0.7232 (ttm) cc_final: 0.6911 (ttm) REVERT: 2B 131 LEU cc_start: 0.7708 (tp) cc_final: 0.7277 (tp) REVERT: 2B 132 GLN cc_start: 0.8208 (pt0) cc_final: 0.7818 (pt0) REVERT: 2B 146 SER cc_start: 0.7775 (OUTLIER) cc_final: 0.7535 (m) REVERT: 2B 209 PHE cc_start: 0.7921 (m-10) cc_final: 0.6887 (m-10) REVERT: 2B 246 LEU cc_start: 0.8366 (mp) cc_final: 0.7963 (tp) REVERT: 2B 247 ASN cc_start: 0.6657 (m110) cc_final: 0.6410 (m110) REVERT: 2B 248 THR cc_start: 0.7855 (m) cc_final: 0.7550 (m) REVERT: 2B 252 GLU cc_start: 0.8206 (mt-10) cc_final: 0.7557 (mt-10) REVERT: 2B 297 ASP cc_start: 0.9090 (m-30) cc_final: 0.8762 (p0) REVERT: 2B 299 PHE cc_start: 0.8047 (m-10) cc_final: 0.7737 (m-80) REVERT: 2B 307 GLN cc_start: 0.7833 (tt0) cc_final: 0.7488 (tm-30) REVERT: 2B 342 TYR cc_start: 0.8138 (p90) cc_final: 0.7823 (p90) REVERT: 2B 359 GLU cc_start: 0.8385 (tt0) cc_final: 0.7991 (tt0) REVERT: 2B 382 ILE cc_start: 0.8001 (mm) cc_final: 0.7780 (mm) REVERT: 3A 17 GLN cc_start: 0.8856 (mt0) cc_final: 0.8651 (mt0) REVERT: 3A 230 ASN cc_start: 0.8748 (m-40) cc_final: 0.8495 (m-40) REVERT: 3A 358 TYR cc_start: 0.7915 (t80) cc_final: 0.7373 (t80) REVERT: 3A 385 ARG cc_start: 0.8663 (mtt180) cc_final: 0.8137 (mtm110) REVERT: 3A 392 LYS cc_start: 0.8166 (mtpp) cc_final: 0.7815 (tttt) REVERT: 3B 32 GLU cc_start: 0.8142 (mm-30) cc_final: 0.7529 (tp30) REVERT: 3B 222 TYR cc_start: 0.8741 (m-10) cc_final: 0.8479 (m-80) REVERT: 3B 291 ARG cc_start: 0.8969 (mtt90) cc_final: 0.8712 (ptp-110) REVERT: 3C 203 LEU cc_start: 0.4369 (tp) cc_final: 0.3711 (pp) REVERT: 3C 237 MET cc_start: -0.0102 (ppp) cc_final: -0.0675 (ttt) REVERT: 4A 6 THR cc_start: 0.8168 (m) cc_final: 0.7902 (m) REVERT: 4A 163 TYR cc_start: 0.7905 (m-80) cc_final: 0.7567 (m-80) REVERT: 4A 212 PHE cc_start: 0.7140 (m-10) cc_final: 0.6274 (m-10) REVERT: 4A 228 ASP cc_start: 0.8777 (m-30) cc_final: 0.8331 (t0) REVERT: 4A 229 LEU cc_start: 0.8378 (mt) cc_final: 0.8102 (mt) REVERT: 4A 235 GLU cc_start: 0.8994 (tp30) cc_final: 0.8615 (mt-10) REVERT: 4A 251 THR cc_start: 0.8922 (m) cc_final: 0.8613 (p) REVERT: 4A 258 GLU cc_start: 0.7910 (tt0) cc_final: 0.7657 (tt0) REVERT: 4A 327 MET cc_start: 0.7155 (ttm) cc_final: 0.6795 (ttm) REVERT: 4A 360 GLU cc_start: 0.8137 (OUTLIER) cc_final: 0.7911 (pp20) REVERT: 4A 361 GLN cc_start: 0.9158 (tp40) cc_final: 0.8732 (mm110) REVERT: 4A 376 ASN cc_start: 0.7701 (OUTLIER) cc_final: 0.7392 (t0) REVERT: 4B 67 VAL cc_start: 0.8775 (OUTLIER) cc_final: 0.8355 (t) REVERT: 4B 137 THR cc_start: 0.8773 (m) cc_final: 0.8432 (p) REVERT: 4B 156 LEU cc_start: 0.8677 (tp) cc_final: 0.8279 (mm) REVERT: 4B 240 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8668 (tm) REVERT: 4B 257 LEU cc_start: 0.8750 (mt) cc_final: 0.8162 (mp) REVERT: 4B 261 PRO cc_start: 0.8191 (Cg_exo) cc_final: 0.7903 (Cg_endo) REVERT: 4B 407 MET cc_start: 0.7882 (ttt) cc_final: 0.7439 (tpt) REVERT: 4B 410 LYS cc_start: 0.8616 (tmtp) cc_final: 0.8354 (ttmm) REVERT: 4C 21 ARG cc_start: 0.6873 (ttp-110) cc_final: 0.6555 (ttm110) REVERT: 4C 174 MET cc_start: -0.0738 (tmm) cc_final: -0.1042 (ptm) REVERT: 4C 198 MET cc_start: 0.0618 (mmm) cc_final: -0.1196 (ptm) REVERT: 5A 24 LYS cc_start: 0.8697 (tptm) cc_final: 0.7862 (ttmt) REVERT: 5A 386 ILE cc_start: 0.6770 (OUTLIER) cc_final: 0.6490 (mm) REVERT: 5A 412 GLN cc_start: 0.7248 (tm-30) cc_final: 0.7038 (tm-30) REVERT: 5A 414 ASN cc_start: 0.6509 (m-40) cc_final: 0.6177 (m-40) REVERT: 5B 122 ASP cc_start: 0.8357 (t0) cc_final: 0.8019 (t0) REVERT: 5B 168 PHE cc_start: 0.7182 (m-10) cc_final: 0.6967 (m-10) REVERT: 5B 324 LYS cc_start: 0.7246 (tmtp) cc_final: 0.6976 (mtpt) REVERT: 5B 330 MET cc_start: 0.6978 (mmp) cc_final: 0.5465 (mmp) REVERT: 5B 333 ILE cc_start: 0.7105 (mm) cc_final: 0.6569 (mm) REVERT: 5B 407 MET cc_start: 0.7884 (ttt) cc_final: 0.6944 (mmt) REVERT: 5B 420 GLN cc_start: 0.6815 (mm-40) cc_final: 0.6287 (mm-40) REVERT: 5C 97 GLU cc_start: 0.4660 (OUTLIER) cc_final: 0.4137 (tm-30) REVERT: 5C 126 MET cc_start: -0.1026 (tpp) cc_final: -0.1493 (ptt) REVERT: 6A 28 LEU cc_start: 0.7010 (mt) cc_final: 0.6725 (mt) REVERT: 6A 98 THR cc_start: 0.5707 (m) cc_final: 0.5417 (m) REVERT: 6A 125 ASP cc_start: 0.6673 (t0) cc_final: 0.6424 (m-30) REVERT: 6A 233 ILE cc_start: 0.6964 (mt) cc_final: 0.6741 (mt) REVERT: 6A 370 MET cc_start: 0.7689 (tpp) cc_final: 0.7205 (tpt) REVERT: 6A 403 TYR cc_start: 0.6586 (m-10) cc_final: 0.5704 (m-10) REVERT: 6A 425 GLN cc_start: 0.7076 (pt0) cc_final: 0.6314 (mm110) REVERT: 6B 82 MET cc_start: 0.4517 (tpp) cc_final: 0.4202 (tpp) REVERT: 6B 109 GLU cc_start: 0.7670 (tp30) cc_final: 0.7464 (tp30) REVERT: 6B 158 GLN cc_start: 0.7031 (mt0) cc_final: 0.6552 (mm-40) REVERT: 6B 330 MET cc_start: 0.7745 (mtp) cc_final: 0.7521 (mtt) REVERT: 6B 372 THR cc_start: 0.6340 (p) cc_final: 0.5797 (t) REVERT: 6C 35 GLU cc_start: 0.7531 (mt-10) cc_final: 0.7330 (mp0) REVERT: 6C 40 LEU cc_start: 0.5401 (tp) cc_final: 0.5174 (tp) REVERT: 6C 182 MET cc_start: 0.6194 (mmt) cc_final: 0.5759 (mtt) REVERT: 6C 198 MET cc_start: -0.1843 (ttt) cc_final: -0.2557 (ttt) REVERT: 6C 237 MET cc_start: 0.3084 (ptp) cc_final: 0.2726 (ttt) REVERT: 7A 230 ASN cc_start: 0.7009 (m-40) cc_final: 0.6760 (m-40) REVERT: 7A 312 MET cc_start: 0.8462 (tpp) cc_final: 0.8063 (mpp) REVERT: 7A 347 THR cc_start: 0.7527 (OUTLIER) cc_final: 0.7172 (p) REVERT: 7A 356 ILE cc_start: 0.6550 (mp) cc_final: 0.6045 (tp) REVERT: 7A 370 MET cc_start: 0.8283 (tpp) cc_final: 0.7883 (ttm) REVERT: 7A 395 GLN cc_start: 0.6743 (pt0) cc_final: 0.6521 (pt0) REVERT: 7B 187 ILE cc_start: 0.7534 (OUTLIER) cc_final: 0.7117 (mt) REVERT: 7B 245 LYS cc_start: 0.6668 (mptt) cc_final: 0.5719 (mtmt) REVERT: 7B 253 PHE cc_start: 0.7035 (m-80) cc_final: 0.6813 (m-10) REVERT: 7B 330 MET cc_start: 0.7765 (tpt) cc_final: 0.7529 (tpp) REVERT: 7B 342 TYR cc_start: 0.7160 (p90) cc_final: 0.5620 (t80) REVERT: 7B 381 LEU cc_start: 0.7620 (mm) cc_final: 0.6989 (mt) REVERT: 7B 388 MET cc_start: 0.8383 (tpp) cc_final: 0.7865 (mmm) REVERT: 7B 397 TRP cc_start: 0.7130 (m100) cc_final: 0.6840 (m100) REVERT: 7C 169 LEU cc_start: 0.4387 (tp) cc_final: 0.4035 (tt) REVERT: 7C 198 MET cc_start: 0.2865 (mmm) cc_final: 0.2663 (mmm) REVERT: 8A 415 VAL cc_start: 0.7323 (t) cc_final: 0.7122 (m) REVERT: 8B 2 ARG cc_start: 0.5205 (mtm110) cc_final: 0.4755 (mtt180) REVERT: 8B 32 GLU cc_start: 0.6835 (mm-30) cc_final: 0.5635 (tt0) REVERT: 8B 92 VAL cc_start: 0.3200 (p) cc_final: 0.2770 (m) REVERT: 8B 175 LEU cc_start: 0.5945 (OUTLIER) cc_final: 0.5632 (tp) REVERT: 8B 223 MET cc_start: 0.7930 (mmp) cc_final: 0.7573 (mmm) REVERT: 8B 252 GLU cc_start: 0.5496 (mt-10) cc_final: 0.4819 (mm-30) REVERT: 8C 56 LEU cc_start: 0.6856 (mt) cc_final: 0.6380 (tp) REVERT: 8C 228 ASP cc_start: 0.3405 (OUTLIER) cc_final: 0.3040 (m-30) outliers start: 218 outliers final: 77 residues processed: 1825 average time/residue: 0.6918 time to fit residues: 2131.7623 Evaluate side-chains 1354 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 1262 time to evaluate : 5.685 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 56 LEU Chi-restraints excluded: chain 1A residue 216 HIS Chi-restraints excluded: chain 1B residue 85 LEU Chi-restraints excluded: chain 1B residue 92 VAL Chi-restraints excluded: chain 1B residue 95 ILE Chi-restraints excluded: chain 1B residue 364 SER Chi-restraints excluded: chain 1C residue 80 SER Chi-restraints excluded: chain 2A residue 56 LEU Chi-restraints excluded: chain 2A residue 69 ILE Chi-restraints excluded: chain 2A residue 110 LEU Chi-restraints excluded: chain 2A residue 121 MET Chi-restraints excluded: chain 2A residue 147 THR Chi-restraints excluded: chain 2A residue 155 LEU Chi-restraints excluded: chain 2A residue 161 GLU Chi-restraints excluded: chain 2A residue 234 THR Chi-restraints excluded: chain 2A residue 255 THR Chi-restraints excluded: chain 2B residue 61 VAL Chi-restraints excluded: chain 2B residue 92 VAL Chi-restraints excluded: chain 2B residue 146 SER Chi-restraints excluded: chain 2B residue 341 SER Chi-restraints excluded: chain 2C residue 45 GLN Chi-restraints excluded: chain 2C residue 228 ASP Chi-restraints excluded: chain 3A residue 5 ASN Chi-restraints excluded: chain 3A residue 35 LEU Chi-restraints excluded: chain 3A residue 250 LEU Chi-restraints excluded: chain 3A residue 255 THR Chi-restraints excluded: chain 3A residue 317 LEU Chi-restraints excluded: chain 3B residue 9 VAL Chi-restraints excluded: chain 3B residue 67 VAL Chi-restraints excluded: chain 3B residue 92 VAL Chi-restraints excluded: chain 3B residue 108 VAL Chi-restraints excluded: chain 3B residue 146 SER Chi-restraints excluded: chain 3B residue 240 LEU Chi-restraints excluded: chain 4A residue 69 ILE Chi-restraints excluded: chain 4A residue 77 VAL Chi-restraints excluded: chain 4A residue 110 LEU Chi-restraints excluded: chain 4A residue 124 LEU Chi-restraints excluded: chain 4A residue 255 THR Chi-restraints excluded: chain 4A residue 321 VAL Chi-restraints excluded: chain 4A residue 360 GLU Chi-restraints excluded: chain 4A residue 376 ASN Chi-restraints excluded: chain 4B residue 9 VAL Chi-restraints excluded: chain 4B residue 67 VAL Chi-restraints excluded: chain 4B residue 162 LYS Chi-restraints excluded: chain 4B residue 240 LEU Chi-restraints excluded: chain 5A residue 56 LEU Chi-restraints excluded: chain 5A residue 95 ILE Chi-restraints excluded: chain 5A residue 138 ILE Chi-restraints excluded: chain 5A residue 178 GLN Chi-restraints excluded: chain 5A residue 255 THR Chi-restraints excluded: chain 5A residue 302 ASN Chi-restraints excluded: chain 5A residue 326 ILE Chi-restraints excluded: chain 5A residue 349 TRP Chi-restraints excluded: chain 5A residue 350 ILE Chi-restraints excluded: chain 5A residue 386 ILE Chi-restraints excluded: chain 5B residue 123 SER Chi-restraints excluded: chain 5C residue 66 GLU Chi-restraints excluded: chain 5C residue 97 GLU Chi-restraints excluded: chain 5C residue 174 MET Chi-restraints excluded: chain 6A residue 8 VAL Chi-restraints excluded: chain 6A residue 140 LEU Chi-restraints excluded: chain 6B residue 95 ILE Chi-restraints excluded: chain 6B residue 114 ILE Chi-restraints excluded: chain 6B residue 151 LEU Chi-restraints excluded: chain 6B residue 201 VAL Chi-restraints excluded: chain 6B residue 231 LEU Chi-restraints excluded: chain 6B residue 266 LEU Chi-restraints excluded: chain 6B residue 377 VAL Chi-restraints excluded: chain 6C residue 15 SER Chi-restraints excluded: chain 6C residue 169 LEU Chi-restraints excluded: chain 7A residue 5 ASN Chi-restraints excluded: chain 7A residue 65 VAL Chi-restraints excluded: chain 7A residue 166 ILE Chi-restraints excluded: chain 7A residue 190 VAL Chi-restraints excluded: chain 7A residue 243 SER Chi-restraints excluded: chain 7A residue 347 THR Chi-restraints excluded: chain 7B residue 46 SER Chi-restraints excluded: chain 7B residue 95 ILE Chi-restraints excluded: chain 7B residue 187 ILE Chi-restraints excluded: chain 7C residue 20 ARG Chi-restraints excluded: chain 8A residue 5 ASN Chi-restraints excluded: chain 8A residue 95 ILE Chi-restraints excluded: chain 8A residue 110 LEU Chi-restraints excluded: chain 8A residue 179 VAL Chi-restraints excluded: chain 8A residue 225 THR Chi-restraints excluded: chain 8A residue 255 THR Chi-restraints excluded: chain 8A residue 408 MET Chi-restraints excluded: chain 8B residue 67 VAL Chi-restraints excluded: chain 8B residue 171 VAL Chi-restraints excluded: chain 8B residue 175 LEU Chi-restraints excluded: chain 8C residue 3 THR Chi-restraints excluded: chain 8C residue 228 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 432 optimal weight: 6.9990 chunk 241 optimal weight: 6.9990 chunk 646 optimal weight: 7.9990 chunk 529 optimal weight: 50.0000 chunk 214 optimal weight: 6.9990 chunk 778 optimal weight: 6.9990 chunk 841 optimal weight: 5.9990 chunk 693 optimal weight: 8.9990 chunk 772 optimal weight: 8.9990 chunk 265 optimal weight: 6.9990 chunk 624 optimal weight: 2.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1A 4 ASN 1A 220 ASN 1A 262 ASN 1A 270 HIS 1B 15 GLN 1B 185 ASN 1B 256 ASN 1B 264 HIS ** 1B 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1B 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2A 262 ASN ** 2A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2A 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2B 14 ASN 2B 132 GLN ** 2B 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2B 205 ASN 2B 329 ASN 2B 396 HIS 2C 122 ASN 2C 165 ASN 2C 183 HIS 3A 5 ASN 3A 208 ASN 3A 270 HIS 3B 205 ASN 3B 285 ASN 3B 298 ASN ** 3B 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3C 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3C 130 GLN ** 4A 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 15 GLN ** 4B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 100 ASN 4B 107 ASN 4B 132 GLN ** 4B 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 205 ASN 4B 256 ASN ** 4B 371 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 30 HIS ** 5A 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 178 GLN ** 5A 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 270 HIS ** 5A 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 389 ASN 5B 15 GLN 5B 298 ASN 5B 413 ASN 5B 414 GLN 5C 130 GLN ** 6A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6A 270 HIS 6A 361 GLN ** 6A 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6B 247 ASN 6B 256 ASN ** 6B 371 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6C 84 HIS ** 7A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7A 188 ASN ** 7A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7B 11 GLN 7B 53 HIS 7B 100 ASN 7B 116 GLN 7B 298 ASN 7C 8 GLN ** 8A 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8A 270 HIS 8A 388 HIS 8B 107 ASN ** 8B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 247 ASN 8C 149 GLN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6961 moved from start: 0.7312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.082 68720 Z= 0.543 Angle : 0.943 13.793 93120 Z= 0.477 Chirality : 0.054 0.352 10408 Planarity : 0.007 0.114 12096 Dihedral : 9.052 178.025 9576 Min Nonbonded Distance : 2.313 Molprobity Statistics. All-atom Clashscore : 21.83 Ramachandran Plot: Outliers : 0.13 % Allowed : 6.80 % Favored : 93.07 % Rotamer: Outliers : 4.92 % Allowed : 15.69 % Favored : 79.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.08 % Twisted Proline : 2.50 % Twisted General : 0.25 % 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: -2.20 (0.09), residues: 8568 helix: -0.52 (0.07), residues: 4592 sheet: -2.85 (0.15), residues: 968 loop : -2.30 (0.11), residues: 3008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.003 TRP2A 349 HIS 0.014 0.002 HIS3B 138 PHE 0.053 0.003 PHE7A 399 TYR 0.038 0.003 TYR7B 184 ARG 0.017 0.001 ARG7A 396 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1893 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 1546 time to evaluate : 5.764 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 79 ASP cc_start: 0.8727 (m-30) cc_final: 0.8296 (t0) REVERT: 1A 99 GLU cc_start: 0.8851 (mt-10) cc_final: 0.8616 (mm-30) REVERT: 1A 252 VAL cc_start: 0.9448 (t) cc_final: 0.9216 (p) REVERT: 1A 310 SER cc_start: 0.7977 (m) cc_final: 0.7720 (p) REVERT: 1A 313 GLU cc_start: 0.9287 (mt-10) cc_final: 0.8885 (tp30) REVERT: 1A 342 GLU cc_start: 0.9152 (tp30) cc_final: 0.8833 (mp0) REVERT: 1A 410 GLU cc_start: 0.8492 (mt-10) cc_final: 0.7946 (tm-30) REVERT: 1B 70 GLU cc_start: 0.8643 (mm-30) cc_final: 0.7559 (pt0) REVERT: 1B 102 TRP cc_start: 0.8174 (t60) cc_final: 0.7885 (t60) REVERT: 1B 129 LYS cc_start: 0.6938 (pttt) cc_final: 0.6648 (tmtt) REVERT: 1B 136 MET cc_start: 0.8401 (ttt) cc_final: 0.8109 (ttt) REVERT: 1B 185 ASN cc_start: 0.8981 (m-40) cc_final: 0.8740 (m110) REVERT: 1B 215 LYS cc_start: 0.7873 (ttmt) cc_final: 0.7440 (tptt) REVERT: 1B 252 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.7486 (mt-10) REVERT: 1B 300 THR cc_start: 0.9011 (OUTLIER) cc_final: 0.8534 (p) REVERT: 1B 304 ASP cc_start: 0.7810 (t0) cc_final: 0.7452 (t70) REVERT: 1B 366 LEU cc_start: 0.9130 (tm) cc_final: 0.8890 (tm) REVERT: 1B 407 MET cc_start: 0.9200 (ttt) cc_final: 0.8916 (mtp) REVERT: 1C 29 ARG cc_start: 0.6714 (ttm170) cc_final: 0.6490 (tpt-90) REVERT: 1C 237 MET cc_start: 0.0697 (ptp) cc_final: -0.0773 (ppp) REVERT: 2A 72 ASP cc_start: 0.8593 (t70) cc_final: 0.8375 (t70) REVERT: 2A 119 GLU cc_start: 0.8687 (tt0) cc_final: 0.8344 (tm-30) REVERT: 2A 161 GLU cc_start: 0.8859 (tm-30) cc_final: 0.8522 (mt-10) REVERT: 2A 225 THR cc_start: 0.8648 (p) cc_final: 0.8346 (t) REVERT: 2A 258 GLU cc_start: 0.8249 (tt0) cc_final: 0.7716 (mt-10) REVERT: 2A 293 GLU cc_start: 0.9397 (tt0) cc_final: 0.8712 (mm-30) REVERT: 2A 313 GLU cc_start: 0.8993 (mt-10) cc_final: 0.8632 (tp30) REVERT: 2A 377 THR cc_start: 0.8936 (p) cc_final: 0.8629 (t) REVERT: 2B 136 MET cc_start: 0.8777 (OUTLIER) cc_final: 0.8555 (ttt) REVERT: 2B 252 GLU cc_start: 0.8232 (mt-10) cc_final: 0.7796 (mt-10) REVERT: 2B 291 ARG cc_start: 0.8995 (mtt90) cc_final: 0.8723 (ptp-110) REVERT: 2B 307 GLN cc_start: 0.8253 (tt0) cc_final: 0.7782 (tm-30) REVERT: 2B 342 TYR cc_start: 0.8559 (p90) cc_final: 0.8017 (p90) REVERT: 2C 103 LEU cc_start: 0.4064 (OUTLIER) cc_final: 0.2458 (tp) REVERT: 2C 199 ASP cc_start: 0.3112 (t0) cc_final: 0.2807 (t0) REVERT: 3A 17 GLN cc_start: 0.9034 (mt0) cc_final: 0.8676 (mt0) REVERT: 3A 184 THR cc_start: 0.9031 (OUTLIER) cc_final: 0.8741 (p) REVERT: 3A 327 MET cc_start: 0.7721 (ttp) cc_final: 0.7449 (ttp) REVERT: 3A 360 GLU cc_start: 0.8369 (mm-30) cc_final: 0.8087 (tp30) REVERT: 3A 385 ARG cc_start: 0.8749 (mtt180) cc_final: 0.8210 (mtm110) REVERT: 3B 37 LYS cc_start: 0.8126 (tmmt) cc_final: 0.7919 (ttmm) REVERT: 3B 93 ARG cc_start: 0.8455 (mtp85) cc_final: 0.8059 (mtm-85) REVERT: 3B 102 TRP cc_start: 0.8184 (t60) cc_final: 0.7806 (t60) REVERT: 3B 171 VAL cc_start: 0.9341 (t) cc_final: 0.9140 (p) REVERT: 3B 253 PHE cc_start: 0.8757 (m-80) cc_final: 0.8437 (m-80) REVERT: 3B 267 THR cc_start: 0.8780 (m) cc_final: 0.8296 (p) REVERT: 3B 291 ARG cc_start: 0.9067 (mtt90) cc_final: 0.8741 (mtp-110) REVERT: 3B 300 THR cc_start: 0.9353 (m) cc_final: 0.8950 (p) REVERT: 3C 3 THR cc_start: 0.1547 (OUTLIER) cc_final: 0.1157 (m) REVERT: 3C 121 LYS cc_start: 0.4948 (mttt) cc_final: 0.4688 (mttt) REVERT: 4A 163 TYR cc_start: 0.8242 (m-80) cc_final: 0.7868 (m-80) REVERT: 4A 228 ASP cc_start: 0.8744 (m-30) cc_final: 0.8483 (t0) REVERT: 4A 360 GLU cc_start: 0.8476 (OUTLIER) cc_final: 0.8078 (pp20) REVERT: 4A 361 GLN cc_start: 0.9157 (tp40) cc_final: 0.8618 (mm110) REVERT: 4A 395 GLN cc_start: 0.7969 (pt0) cc_final: 0.7732 (mm-40) REVERT: 4A 423 LEU cc_start: 0.7930 (OUTLIER) cc_final: 0.7713 (mt) REVERT: 4B 267 THR cc_start: 0.8903 (m) cc_final: 0.8439 (p) REVERT: 4B 320 ASP cc_start: 0.7539 (p0) cc_final: 0.7293 (m-30) REVERT: 4B 353 TYR cc_start: 0.8264 (OUTLIER) cc_final: 0.7992 (m-80) REVERT: 4B 388 MET cc_start: 0.7956 (ttm) cc_final: 0.7510 (ttm) REVERT: 4B 407 MET cc_start: 0.7963 (ttt) cc_final: 0.7590 (tpt) REVERT: 4B 410 LYS cc_start: 0.8540 (tmtp) cc_final: 0.8184 (ttmm) REVERT: 4C 174 MET cc_start: 0.0013 (tmm) cc_final: -0.0353 (ptm) REVERT: 5A 29 GLU cc_start: 0.8827 (tt0) cc_final: 0.8489 (mt-10) REVERT: 5A 33 ASP cc_start: 0.8855 (t0) cc_final: 0.8611 (t0) REVERT: 5A 52 PHE cc_start: 0.8179 (m-10) cc_final: 0.7909 (m-80) REVERT: 5A 74 GLU cc_start: 0.8381 (tt0) cc_final: 0.8178 (tt0) REVERT: 5A 161 GLU cc_start: 0.8713 (tt0) cc_final: 0.8346 (tm-30) REVERT: 5A 162 LYS cc_start: 0.8317 (tttt) cc_final: 0.8114 (tptp) REVERT: 5A 188 ASN cc_start: 0.8514 (m-40) cc_final: 0.8247 (m110) REVERT: 5A 251 THR cc_start: 0.8776 (m) cc_final: 0.8464 (p) REVERT: 5A 376 ASN cc_start: 0.7482 (OUTLIER) cc_final: 0.6571 (t0) REVERT: 5B 28 HIS cc_start: 0.8275 (m-70) cc_final: 0.8051 (m-70) REVERT: 5B 122 ASP cc_start: 0.8730 (t0) cc_final: 0.8525 (t0) REVERT: 5B 211 ILE cc_start: 0.8932 (mt) cc_final: 0.8693 (mm) REVERT: 5B 300 THR cc_start: 0.8847 (m) cc_final: 0.8328 (p) REVERT: 5B 304 ASP cc_start: 0.7718 (t0) cc_final: 0.6649 (p0) REVERT: 5B 322 LYS cc_start: 0.5148 (pptt) cc_final: 0.4202 (tmtt) REVERT: 5B 328 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.8022 (mp0) REVERT: 5B 330 MET cc_start: 0.8583 (mmp) cc_final: 0.8181 (mmp) REVERT: 5B 359 GLU cc_start: 0.8207 (tt0) cc_final: 0.7976 (tt0) REVERT: 5B 396 HIS cc_start: 0.6898 (p-80) cc_final: 0.6155 (p90) REVERT: 5C 82 LEU cc_start: 0.5283 (OUTLIER) cc_final: 0.5026 (mt) REVERT: 6A 80 ASN cc_start: 0.8814 (t0) cc_final: 0.8590 (t0) REVERT: 6A 99 GLU cc_start: 0.9200 (mt-10) cc_final: 0.8951 (mp0) REVERT: 6A 119 GLU cc_start: 0.8494 (mp0) cc_final: 0.8266 (tm-30) REVERT: 6A 126 TYR cc_start: 0.8581 (t80) cc_final: 0.8346 (t80) REVERT: 6A 178 GLN cc_start: 0.8991 (pt0) cc_final: 0.8502 (pt0) REVERT: 6A 268 SER cc_start: 0.9055 (m) cc_final: 0.8443 (t) REVERT: 6A 309 CYS cc_start: 0.5266 (p) cc_final: 0.4532 (p) REVERT: 6A 349 TRP cc_start: 0.7690 (OUTLIER) cc_final: 0.7346 (t-100) REVERT: 6A 361 GLN cc_start: 0.8842 (tp-100) cc_final: 0.8448 (tt0) REVERT: 6A 421 GLN cc_start: 0.7893 (tp-100) cc_final: 0.7304 (tp40) REVERT: 6A 424 VAL cc_start: 0.8672 (t) cc_final: 0.8437 (t) REVERT: 6A 425 GLN cc_start: 0.7955 (pt0) cc_final: 0.7160 (mm110) REVERT: 6B 2 ARG cc_start: 0.6527 (mtm110) cc_final: 0.4563 (mmt180) REVERT: 6B 47 ASN cc_start: 0.8409 (t0) cc_final: 0.7908 (t0) REVERT: 6B 49 GLU cc_start: 0.9195 (mt-10) cc_final: 0.8600 (pt0) REVERT: 6B 88 GLU cc_start: 0.8273 (tt0) cc_final: 0.8025 (mm-30) REVERT: 6B 112 LYS cc_start: 0.8312 (ttmm) cc_final: 0.8019 (ttmm) REVERT: 6B 158 GLN cc_start: 0.7728 (mt0) cc_final: 0.7319 (mm-40) REVERT: 6B 252 GLU cc_start: 0.6623 (mt-10) cc_final: 0.5739 (mm-30) REVERT: 6B 291 ARG cc_start: 0.8448 (mtt90) cc_final: 0.8156 (mmt-90) REVERT: 6C 35 GLU cc_start: 0.7767 (mt-10) cc_final: 0.7536 (mt-10) REVERT: 6C 36 GLN cc_start: 0.6021 (mm-40) cc_final: 0.5723 (mp10) REVERT: 7A 163 TYR cc_start: 0.8168 (m-80) cc_final: 0.7852 (m-80) REVERT: 7A 273 MET cc_start: 0.8631 (mmt) cc_final: 0.8359 (mtt) REVERT: 7A 361 GLN cc_start: 0.8080 (mp10) cc_final: 0.7868 (mp10) REVERT: 7A 365 SER cc_start: 0.8678 (m) cc_final: 0.8387 (t) REVERT: 7A 412 GLN cc_start: 0.7492 (tt0) cc_final: 0.7184 (mt0) REVERT: 7B 2 ARG cc_start: 0.7249 (mtm110) cc_final: 0.6289 (mmt180) REVERT: 7B 23 LEU cc_start: 0.8482 (mt) cc_final: 0.8196 (mm) REVERT: 7B 68 ASP cc_start: 0.8771 (t70) cc_final: 0.8518 (t0) REVERT: 7B 108 VAL cc_start: 0.8609 (t) cc_final: 0.8217 (t) REVERT: 7B 112 LYS cc_start: 0.8653 (mttm) cc_final: 0.8330 (ttmm) REVERT: 7B 140 ILE cc_start: 0.8821 (mm) cc_final: 0.8373 (mt) REVERT: 7B 160 TYR cc_start: 0.8176 (m-80) cc_final: 0.7636 (m-80) REVERT: 8A 50 SER cc_start: 0.8821 (p) cc_final: 0.8470 (m) REVERT: 8A 82 LYS cc_start: 0.8025 (mttt) cc_final: 0.7585 (pttp) REVERT: 8A 98 THR cc_start: 0.7237 (OUTLIER) cc_final: 0.7022 (p) REVERT: 8A 122 SER cc_start: 0.8626 (m) cc_final: 0.8318 (p) REVERT: 8A 163 TYR cc_start: 0.7527 (m-80) cc_final: 0.7287 (m-80) REVERT: 8A 206 PHE cc_start: 0.8619 (m-80) cc_final: 0.8208 (m-10) REVERT: 8A 227 ASP cc_start: 0.8558 (t0) cc_final: 0.8308 (t0) REVERT: 8A 231 LEU cc_start: 0.8863 (tt) cc_final: 0.8576 (mt) REVERT: 8A 251 THR cc_start: 0.8707 (m) cc_final: 0.7981 (p) REVERT: 8A 300 PHE cc_start: 0.7373 (m-80) cc_final: 0.7128 (m-80) REVERT: 8A 349 TRP cc_start: 0.4847 (OUTLIER) cc_final: 0.4518 (t-100) REVERT: 8A 381 ARG cc_start: 0.8473 (OUTLIER) cc_final: 0.8000 (mtm180) REVERT: 8A 384 ASP cc_start: 0.8603 (t0) cc_final: 0.8299 (m-30) REVERT: 8B 2 ARG cc_start: 0.6103 (mtm110) cc_final: 0.5812 (mtt180) REVERT: 8B 171 VAL cc_start: 0.8568 (OUTLIER) cc_final: 0.8346 (m) REVERT: 8B 178 ASP cc_start: 0.8245 (t0) cc_final: 0.7718 (m-30) REVERT: 8B 216 LEU cc_start: 0.8114 (mt) cc_final: 0.7794 (mt) REVERT: 8B 252 GLU cc_start: 0.6251 (mt-10) cc_final: 0.5621 (mm-30) REVERT: 8C 228 ASP cc_start: 0.3634 (OUTLIER) cc_final: 0.3424 (m-30) outliers start: 347 outliers final: 166 residues processed: 1769 average time/residue: 0.6560 time to fit residues: 1958.6022 Evaluate side-chains 1372 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1188 time to evaluate : 5.715 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 56 LEU Chi-restraints excluded: chain 1A residue 69 ILE Chi-restraints excluded: chain 1A residue 95 ILE Chi-restraints excluded: chain 1A residue 110 LEU Chi-restraints excluded: chain 1A residue 216 HIS Chi-restraints excluded: chain 1A residue 231 LEU Chi-restraints excluded: chain 1A residue 255 THR Chi-restraints excluded: chain 1A residue 262 ASN Chi-restraints excluded: chain 1A residue 344 LEU Chi-restraints excluded: chain 1A residue 350 ILE Chi-restraints excluded: chain 1A residue 359 VAL Chi-restraints excluded: chain 1A residue 373 LEU Chi-restraints excluded: chain 1B residue 30 LEU Chi-restraints excluded: chain 1B residue 65 VAL Chi-restraints excluded: chain 1B residue 85 LEU Chi-restraints excluded: chain 1B residue 92 VAL Chi-restraints excluded: chain 1B residue 95 ILE Chi-restraints excluded: chain 1B residue 173 SER Chi-restraints excluded: chain 1B residue 181 VAL Chi-restraints excluded: chain 1B residue 239 SER Chi-restraints excluded: chain 1B residue 252 GLU Chi-restraints excluded: chain 1B residue 300 THR Chi-restraints excluded: chain 1B residue 364 SER Chi-restraints excluded: chain 1C residue 36 GLN Chi-restraints excluded: chain 1C residue 73 ASP Chi-restraints excluded: chain 1C residue 74 LEU Chi-restraints excluded: chain 1C residue 80 SER Chi-restraints excluded: chain 2A residue 6 THR Chi-restraints excluded: chain 2A residue 69 ILE Chi-restraints excluded: chain 2A residue 88 LEU Chi-restraints excluded: chain 2A residue 110 LEU Chi-restraints excluded: chain 2A residue 158 SER Chi-restraints excluded: chain 2A residue 234 THR Chi-restraints excluded: chain 2A residue 243 SER Chi-restraints excluded: chain 2A residue 255 THR Chi-restraints excluded: chain 2A residue 432 GLU Chi-restraints excluded: chain 2B residue 2 ARG Chi-restraints excluded: chain 2B residue 61 VAL Chi-restraints excluded: chain 2B residue 68 ASP Chi-restraints excluded: chain 2B residue 92 VAL Chi-restraints excluded: chain 2B residue 95 ILE Chi-restraints excluded: chain 2B residue 123 SER Chi-restraints excluded: chain 2B residue 132 GLN Chi-restraints excluded: chain 2B residue 136 MET Chi-restraints excluded: chain 2B residue 146 SER Chi-restraints excluded: chain 2B residue 255 THR Chi-restraints excluded: chain 2B residue 310 TYR Chi-restraints excluded: chain 2C residue 39 VAL Chi-restraints excluded: chain 2C residue 45 GLN Chi-restraints excluded: chain 2C residue 46 LYS Chi-restraints excluded: chain 2C residue 103 LEU Chi-restraints excluded: chain 2C residue 228 ASP Chi-restraints excluded: chain 3A residue 35 LEU Chi-restraints excluded: chain 3A residue 95 ILE Chi-restraints excluded: chain 3A residue 158 SER Chi-restraints excluded: chain 3A residue 174 LEU Chi-restraints excluded: chain 3A residue 183 VAL Chi-restraints excluded: chain 3A residue 184 THR Chi-restraints excluded: chain 3A residue 250 LEU Chi-restraints excluded: chain 3A residue 255 THR Chi-restraints excluded: chain 3A residue 347 THR Chi-restraints excluded: chain 3A residue 349 TRP Chi-restraints excluded: chain 3A residue 350 ILE Chi-restraints excluded: chain 3B residue 9 VAL Chi-restraints excluded: chain 3B residue 67 VAL Chi-restraints excluded: chain 3B residue 95 ILE Chi-restraints excluded: chain 3B residue 108 VAL Chi-restraints excluded: chain 3B residue 146 SER Chi-restraints excluded: chain 3B residue 173 SER Chi-restraints excluded: chain 3B residue 342 TYR Chi-restraints excluded: chain 3C residue 3 THR Chi-restraints excluded: chain 4A residue 51 SER Chi-restraints excluded: chain 4A residue 69 ILE Chi-restraints excluded: chain 4A residue 77 VAL Chi-restraints excluded: chain 4A residue 98 THR Chi-restraints excluded: chain 4A residue 110 LEU Chi-restraints excluded: chain 4A residue 147 THR Chi-restraints excluded: chain 4A residue 234 THR Chi-restraints excluded: chain 4A residue 255 THR Chi-restraints excluded: chain 4A residue 256 LEU Chi-restraints excluded: chain 4A residue 268 SER Chi-restraints excluded: chain 4A residue 321 VAL Chi-restraints excluded: chain 4A residue 360 GLU Chi-restraints excluded: chain 4A residue 423 LEU Chi-restraints excluded: chain 4B residue 9 VAL Chi-restraints excluded: chain 4B residue 35 THR Chi-restraints excluded: chain 4B residue 67 VAL Chi-restraints excluded: chain 4B residue 73 VAL Chi-restraints excluded: chain 4B residue 95 ILE Chi-restraints excluded: chain 4B residue 171 VAL Chi-restraints excluded: chain 4B residue 303 ILE Chi-restraints excluded: chain 4B residue 353 TYR Chi-restraints excluded: chain 4C residue 228 ASP Chi-restraints excluded: chain 5A residue 56 LEU Chi-restraints excluded: chain 5A residue 58 GLU Chi-restraints excluded: chain 5A residue 69 ILE Chi-restraints excluded: chain 5A residue 84 THR Chi-restraints excluded: chain 5A residue 147 THR Chi-restraints excluded: chain 5A residue 199 SER Chi-restraints excluded: chain 5A residue 234 THR Chi-restraints excluded: chain 5A residue 274 CYS Chi-restraints excluded: chain 5A residue 280 THR Chi-restraints excluded: chain 5A residue 349 TRP Chi-restraints excluded: chain 5A residue 350 ILE Chi-restraints excluded: chain 5A residue 376 ASN Chi-restraints excluded: chain 5B residue 35 THR Chi-restraints excluded: chain 5B residue 95 ILE Chi-restraints excluded: chain 5B residue 119 ASN Chi-restraints excluded: chain 5B residue 123 SER Chi-restraints excluded: chain 5B residue 128 THR Chi-restraints excluded: chain 5B residue 160 TYR Chi-restraints excluded: chain 5B residue 208 LEU Chi-restraints excluded: chain 5B residue 209 PHE Chi-restraints excluded: chain 5B residue 328 GLU Chi-restraints excluded: chain 5C residue 40 LEU Chi-restraints excluded: chain 5C residue 61 LEU Chi-restraints excluded: chain 5C residue 82 LEU Chi-restraints excluded: chain 5C residue 174 MET Chi-restraints excluded: chain 6A residue 10 SER Chi-restraints excluded: chain 6A residue 69 ILE Chi-restraints excluded: chain 6A residue 158 SER Chi-restraints excluded: chain 6A residue 171 CYS Chi-restraints excluded: chain 6A residue 227 ASP Chi-restraints excluded: chain 6A residue 234 THR Chi-restraints excluded: chain 6A residue 255 THR Chi-restraints excluded: chain 6A residue 290 LEU Chi-restraints excluded: chain 6A residue 349 TRP Chi-restraints excluded: chain 6A residue 350 ILE Chi-restraints excluded: chain 6B residue 73 VAL Chi-restraints excluded: chain 6B residue 95 ILE Chi-restraints excluded: chain 6B residue 137 THR Chi-restraints excluded: chain 6B residue 154 GLU Chi-restraints excluded: chain 6B residue 160 TYR Chi-restraints excluded: chain 6B residue 201 VAL Chi-restraints excluded: chain 6B residue 292 GLU Chi-restraints excluded: chain 6C residue 3 THR Chi-restraints excluded: chain 6C residue 15 SER Chi-restraints excluded: chain 6C residue 22 LEU Chi-restraints excluded: chain 6C residue 61 LEU Chi-restraints excluded: chain 6C residue 169 LEU Chi-restraints excluded: chain 7A residue 3 VAL Chi-restraints excluded: chain 7A residue 5 ASN Chi-restraints excluded: chain 7A residue 65 VAL Chi-restraints excluded: chain 7A residue 69 ILE Chi-restraints excluded: chain 7A residue 260 LEU Chi-restraints excluded: chain 7A residue 349 TRP Chi-restraints excluded: chain 7A residue 350 ILE Chi-restraints excluded: chain 7B residue 11 GLN Chi-restraints excluded: chain 7B residue 46 SER Chi-restraints excluded: chain 7B residue 95 ILE Chi-restraints excluded: chain 7B residue 181 VAL Chi-restraints excluded: chain 7B residue 193 ILE Chi-restraints excluded: chain 7B residue 333 ILE Chi-restraints excluded: chain 7C residue 17 GLU Chi-restraints excluded: chain 7C residue 63 ARG Chi-restraints excluded: chain 7C residue 93 ASP Chi-restraints excluded: chain 8A residue 5 ASN Chi-restraints excluded: chain 8A residue 36 THR Chi-restraints excluded: chain 8A residue 95 ILE Chi-restraints excluded: chain 8A residue 98 THR Chi-restraints excluded: chain 8A residue 110 LEU Chi-restraints excluded: chain 8A residue 159 LEU Chi-restraints excluded: chain 8A residue 168 VAL Chi-restraints excluded: chain 8A residue 174 LEU Chi-restraints excluded: chain 8A residue 179 VAL Chi-restraints excluded: chain 8A residue 212 PHE Chi-restraints excluded: chain 8A residue 225 THR Chi-restraints excluded: chain 8A residue 234 THR Chi-restraints excluded: chain 8A residue 255 THR Chi-restraints excluded: chain 8A residue 337 LEU Chi-restraints excluded: chain 8A residue 349 TRP Chi-restraints excluded: chain 8A residue 381 ARG Chi-restraints excluded: chain 8A residue 395 GLN Chi-restraints excluded: chain 8A residue 408 MET Chi-restraints excluded: chain 8B residue 7 ILE Chi-restraints excluded: chain 8B residue 65 VAL Chi-restraints excluded: chain 8B residue 92 VAL Chi-restraints excluded: chain 8B residue 136 MET Chi-restraints excluded: chain 8B residue 171 VAL Chi-restraints excluded: chain 8B residue 175 LEU Chi-restraints excluded: chain 8B residue 400 ASN Chi-restraints excluded: chain 8B residue 406 ASP Chi-restraints excluded: chain 8C residue 3 THR Chi-restraints excluded: chain 8C residue 228 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 769 optimal weight: 2.9990 chunk 585 optimal weight: 3.9990 chunk 404 optimal weight: 5.9990 chunk 86 optimal weight: 6.9990 chunk 371 optimal weight: 0.7980 chunk 522 optimal weight: 7.9990 chunk 781 optimal weight: 6.9990 chunk 827 optimal weight: 10.0000 chunk 408 optimal weight: 8.9990 chunk 740 optimal weight: 30.0000 chunk 222 optimal weight: 0.9990 overall best weight: 2.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1A 17 GLN 1A 262 ASN ** 1B 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1C 25 HIS 1C 65 GLN ** 2A 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2A 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2A 93 ASN 2A 262 ASN 2B 132 GLN 2B 414 GLN 2C 8 GLN ** 2C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2C 122 ASN 2C 165 ASN ** 3A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3A 262 ASN ** 3A 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 132 GLN 3B 285 ASN ** 3C 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 4 ASN ** 4A 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 266 GLN ** 4A 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 15 GLN ** 4B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4B 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4C 149 GLN ** 5A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 376 ASN 5A 395 GLN 5B 100 ASN 5B 281 GLN 5B 329 ASN 5B 396 HIS ** 6A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6B 285 ASN 6B 298 ASN 6B 396 HIS ** 6C 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7A 178 GLN 7A 270 HIS 7B 53 HIS 7B 116 GLN 7B 138 HIS 7B 205 ASN 7B 298 ASN 7C 149 GLN ** 8A 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 15 GLN ** 8B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 256 ASN 8C 45 GLN 8C 149 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6932 moved from start: 0.7786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 68720 Z= 0.315 Angle : 0.741 11.723 93120 Z= 0.372 Chirality : 0.046 0.248 10408 Planarity : 0.005 0.110 12096 Dihedral : 8.138 177.963 9575 Min Nonbonded Distance : 2.358 Molprobity Statistics. All-atom Clashscore : 18.34 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.21 % Favored : 94.76 % Rotamer: Outliers : 4.59 % Allowed : 18.14 % Favored : 77.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.10 % Twisted Proline : 2.50 % Twisted General : 0.22 % 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: 8568 helix: -0.01 (0.08), residues: 4592 sheet: -2.39 (0.17), residues: 736 loop : -2.28 (0.10), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP4A 349 HIS 0.013 0.001 HIS8B 8 PHE 0.034 0.002 PHE8A 212 TYR 0.023 0.002 TYR2B 184 ARG 0.011 0.001 ARG3A 198 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1700 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1376 time to evaluate : 5.756 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 79 ASP cc_start: 0.8687 (m-30) cc_final: 0.8233 (t0) REVERT: 1A 99 GLU cc_start: 0.8739 (mt-10) cc_final: 0.8504 (mm-30) REVERT: 1A 217 ARG cc_start: 0.7210 (ttp-110) cc_final: 0.6931 (ttp-110) REVERT: 1A 218 LYS cc_start: 0.8481 (mptm) cc_final: 0.8055 (mmmm) REVERT: 1A 225 THR cc_start: 0.8314 (p) cc_final: 0.8087 (t) REVERT: 1A 252 VAL cc_start: 0.9410 (t) cc_final: 0.9206 (p) REVERT: 1A 310 SER cc_start: 0.8117 (m) cc_final: 0.7868 (p) REVERT: 1A 313 GLU cc_start: 0.9333 (mt-10) cc_final: 0.8910 (tp30) REVERT: 1A 342 GLU cc_start: 0.9139 (tp30) cc_final: 0.8875 (mp0) REVERT: 1A 410 GLU cc_start: 0.8448 (mt-10) cc_final: 0.7876 (tm-30) REVERT: 1A 423 LEU cc_start: 0.7952 (tp) cc_final: 0.7748 (tt) REVERT: 1B 67 VAL cc_start: 0.9169 (OUTLIER) cc_final: 0.8930 (t) REVERT: 1B 68 ASP cc_start: 0.8415 (t0) cc_final: 0.8098 (t0) REVERT: 1B 70 GLU cc_start: 0.8728 (mm-30) cc_final: 0.8104 (pm20) REVERT: 1B 111 GLU cc_start: 0.8932 (mm-30) cc_final: 0.8527 (pm20) REVERT: 1B 129 LYS cc_start: 0.6994 (pttt) cc_final: 0.6713 (tmtt) REVERT: 1B 215 LYS cc_start: 0.8045 (ttmt) cc_final: 0.7652 (tptt) REVERT: 1B 299 PHE cc_start: 0.8579 (m-10) cc_final: 0.8240 (m-10) REVERT: 1B 300 THR cc_start: 0.8956 (m) cc_final: 0.8565 (p) REVERT: 1B 310 TYR cc_start: 0.8698 (OUTLIER) cc_final: 0.8350 (m-80) REVERT: 1B 407 MET cc_start: 0.9242 (ttt) cc_final: 0.8978 (mtp) REVERT: 1C 29 ARG cc_start: 0.7177 (ttm170) cc_final: 0.6653 (tpt-90) REVERT: 1C 59 GLU cc_start: 0.7532 (tm-30) cc_final: 0.5645 (tt0) REVERT: 2A 79 ASP cc_start: 0.8550 (m-30) cc_final: 0.8250 (p0) REVERT: 2A 119 GLU cc_start: 0.8473 (tt0) cc_final: 0.8072 (tm-30) REVERT: 2A 161 GLU cc_start: 0.8633 (tm-30) cc_final: 0.8186 (mt-10) REVERT: 2A 230 ASN cc_start: 0.8504 (m-40) cc_final: 0.8241 (m-40) REVERT: 2A 258 GLU cc_start: 0.8507 (tt0) cc_final: 0.8038 (mt-10) REVERT: 2A 293 GLU cc_start: 0.9366 (tt0) cc_final: 0.8681 (mm-30) REVERT: 2A 310 SER cc_start: 0.8015 (m) cc_final: 0.7473 (p) REVERT: 2A 313 GLU cc_start: 0.8875 (mt-10) cc_final: 0.8443 (tp30) REVERT: 2A 377 THR cc_start: 0.8860 (p) cc_final: 0.8399 (t) REVERT: 2B 129 LYS cc_start: 0.7881 (tppt) cc_final: 0.7593 (tptp) REVERT: 2B 252 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7708 (mt-10) REVERT: 2B 291 ARG cc_start: 0.8951 (mtt90) cc_final: 0.8732 (ttp-110) REVERT: 2B 307 GLN cc_start: 0.8196 (tt0) cc_final: 0.7715 (tm-30) REVERT: 2B 342 TYR cc_start: 0.8518 (p90) cc_final: 0.8221 (p90) REVERT: 2C 92 MET cc_start: 0.3100 (tpt) cc_final: 0.2612 (tpt) REVERT: 3A 16 ASN cc_start: 0.8557 (m-40) cc_final: 0.8294 (m-40) REVERT: 3A 17 GLN cc_start: 0.8877 (mt0) cc_final: 0.8662 (mt0) REVERT: 3A 78 ILE cc_start: 0.7904 (OUTLIER) cc_final: 0.7595 (mt) REVERT: 3A 327 MET cc_start: 0.7683 (ttp) cc_final: 0.7455 (ttm) REVERT: 3A 360 GLU cc_start: 0.8444 (mm-30) cc_final: 0.8182 (tp30) REVERT: 3A 366 HIS cc_start: 0.7692 (m170) cc_final: 0.7138 (m-70) REVERT: 3A 385 ARG cc_start: 0.8790 (mtt180) cc_final: 0.8303 (mtm110) REVERT: 3A 392 LYS cc_start: 0.8237 (mtpp) cc_final: 0.7837 (tttt) REVERT: 3B 93 ARG cc_start: 0.8514 (mtp85) cc_final: 0.7857 (mtm-85) REVERT: 3B 102 TRP cc_start: 0.7923 (t60) cc_final: 0.7604 (t60) REVERT: 3B 111 GLU cc_start: 0.7835 (mp0) cc_final: 0.7546 (mp0) REVERT: 3B 171 VAL cc_start: 0.9323 (t) cc_final: 0.9090 (p) REVERT: 3B 181 VAL cc_start: 0.9041 (p) cc_final: 0.8793 (p) REVERT: 3B 267 THR cc_start: 0.8719 (m) cc_final: 0.8279 (p) REVERT: 3B 291 ARG cc_start: 0.9096 (mtt90) cc_final: 0.8791 (mtp-110) REVERT: 3B 300 THR cc_start: 0.9228 (m) cc_final: 0.8980 (p) REVERT: 3B 390 ASP cc_start: 0.8273 (m-30) cc_final: 0.7896 (t0) REVERT: 3C 3 THR cc_start: 0.1518 (OUTLIER) cc_final: 0.1115 (m) REVERT: 3C 40 LEU cc_start: 0.4551 (OUTLIER) cc_final: 0.4348 (tt) REVERT: 3C 237 MET cc_start: 0.1265 (OUTLIER) cc_final: 0.0743 (ppp) REVERT: 4A 16 ASN cc_start: 0.8108 (m-40) cc_final: 0.7567 (m-40) REVERT: 4A 228 ASP cc_start: 0.8743 (m-30) cc_final: 0.8490 (t0) REVERT: 4A 251 THR cc_start: 0.8978 (m) cc_final: 0.8444 (p) REVERT: 4A 360 GLU cc_start: 0.8354 (OUTLIER) cc_final: 0.7995 (pp20) REVERT: 4A 361 GLN cc_start: 0.9047 (tp40) cc_final: 0.8606 (mm110) REVERT: 4A 423 LEU cc_start: 0.7848 (tt) cc_final: 0.7564 (tt) REVERT: 4B 36 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8561 (mp) REVERT: 4B 257 LEU cc_start: 0.8692 (mt) cc_final: 0.8183 (mp) REVERT: 4B 267 THR cc_start: 0.8983 (m) cc_final: 0.8520 (p) REVERT: 4B 388 MET cc_start: 0.8039 (ttm) cc_final: 0.7743 (ttm) REVERT: 4B 407 MET cc_start: 0.7900 (ttt) cc_final: 0.7449 (tpp) REVERT: 4B 410 LYS cc_start: 0.8576 (tmtp) cc_final: 0.8250 (ttmm) REVERT: 4C 174 MET cc_start: -0.0408 (OUTLIER) cc_final: -0.0801 (ptm) REVERT: 5A 24 LYS cc_start: 0.8145 (tptm) cc_final: 0.7730 (ttmt) REVERT: 5A 38 GLN cc_start: 0.8339 (pt0) cc_final: 0.7578 (mm-40) REVERT: 5A 161 GLU cc_start: 0.8486 (tt0) cc_final: 0.8147 (tm-30) REVERT: 5A 162 LYS cc_start: 0.8316 (tttt) cc_final: 0.8082 (tptp) REVERT: 5A 211 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.9025 (mp) REVERT: 5A 251 THR cc_start: 0.8788 (m) cc_final: 0.8176 (p) REVERT: 5A 360 GLU cc_start: 0.8712 (pp20) cc_final: 0.8347 (tm-30) REVERT: 5B 2 ARG cc_start: 0.3640 (ptp-170) cc_final: 0.2661 (mpt180) REVERT: 5B 32 GLU cc_start: 0.8341 (mm-30) cc_final: 0.8024 (mt-10) REVERT: 5B 122 ASP cc_start: 0.8791 (t0) cc_final: 0.8442 (t0) REVERT: 5B 300 THR cc_start: 0.8945 (OUTLIER) cc_final: 0.8385 (p) REVERT: 5B 304 ASP cc_start: 0.7861 (t0) cc_final: 0.6842 (p0) REVERT: 5B 328 GLU cc_start: 0.8536 (OUTLIER) cc_final: 0.8217 (mp0) REVERT: 5C 82 LEU cc_start: 0.5267 (OUTLIER) cc_final: 0.4860 (mt) REVERT: 5C 237 MET cc_start: 0.0663 (mmp) cc_final: -0.0281 (mmt) REVERT: 6A 99 GLU cc_start: 0.9101 (mt-10) cc_final: 0.8882 (mp0) REVERT: 6A 119 GLU cc_start: 0.8353 (mp0) cc_final: 0.8127 (tm-30) REVERT: 6A 126 TYR cc_start: 0.8502 (t80) cc_final: 0.8218 (t80) REVERT: 6A 258 GLU cc_start: 0.8575 (tt0) cc_final: 0.7768 (mt-10) REVERT: 6A 268 SER cc_start: 0.9145 (m) cc_final: 0.8854 (p) REVERT: 6A 349 TRP cc_start: 0.7547 (OUTLIER) cc_final: 0.7090 (t-100) REVERT: 6A 354 PHE cc_start: 0.8607 (m-80) cc_final: 0.8310 (m-80) REVERT: 6A 361 GLN cc_start: 0.8892 (tp-100) cc_final: 0.8500 (tt0) REVERT: 6A 421 GLN cc_start: 0.8037 (tp-100) cc_final: 0.7505 (tp40) REVERT: 6A 425 GLN cc_start: 0.7965 (pt0) cc_final: 0.7477 (mm-40) REVERT: 6B 37 LYS cc_start: 0.8294 (tttt) cc_final: 0.8001 (ttpp) REVERT: 6B 49 GLU cc_start: 0.8933 (mt-10) cc_final: 0.8627 (pt0) REVERT: 6B 94 LYS cc_start: 0.7981 (mptt) cc_final: 0.7641 (mmtp) REVERT: 6B 109 GLU cc_start: 0.8766 (tp30) cc_final: 0.8125 (mt-10) REVERT: 6B 158 GLN cc_start: 0.8168 (mt0) cc_final: 0.7764 (mm-40) REVERT: 6B 252 GLU cc_start: 0.7151 (mt-10) cc_final: 0.6339 (mm-30) REVERT: 6B 291 ARG cc_start: 0.8875 (mtt90) cc_final: 0.8572 (mmt-90) REVERT: 6B 388 MET cc_start: 0.8102 (mtp) cc_final: 0.7709 (mtp) REVERT: 6C 54 GLU cc_start: 0.6785 (pt0) cc_final: 0.6467 (pt0) REVERT: 7A 74 GLU cc_start: 0.8324 (tt0) cc_final: 0.7707 (mt-10) REVERT: 7A 213 ASP cc_start: 0.8032 (m-30) cc_final: 0.7523 (t0) REVERT: 7A 293 GLU cc_start: 0.9019 (tt0) cc_final: 0.8565 (mp0) REVERT: 7A 312 MET cc_start: 0.9188 (tpp) cc_final: 0.8919 (mpp) REVERT: 7A 384 ASP cc_start: 0.8557 (t70) cc_final: 0.8234 (t0) REVERT: 7A 388 HIS cc_start: 0.8218 (m-70) cc_final: 0.7952 (m-70) REVERT: 7B 46 SER cc_start: 0.5735 (OUTLIER) cc_final: 0.5341 (t) REVERT: 7B 66 LEU cc_start: 0.9271 (OUTLIER) cc_final: 0.9027 (mm) REVERT: 7B 68 ASP cc_start: 0.8871 (t70) cc_final: 0.8648 (t0) REVERT: 7B 70 GLU cc_start: 0.7497 (mt-10) cc_final: 0.7106 (pm20) REVERT: 7B 112 LYS cc_start: 0.8768 (mttm) cc_final: 0.8398 (ttmm) REVERT: 7B 118 MET cc_start: 0.8462 (mmm) cc_final: 0.7953 (mmm) REVERT: 7B 140 ILE cc_start: 0.8782 (mm) cc_final: 0.8437 (mt) REVERT: 7B 160 TYR cc_start: 0.8213 (m-80) cc_final: 0.8001 (m-80) REVERT: 7B 292 GLU cc_start: 0.7409 (tt0) cc_final: 0.7019 (tp30) REVERT: 8A 36 THR cc_start: 0.8192 (p) cc_final: 0.7821 (t) REVERT: 8A 74 GLU cc_start: 0.8512 (mp0) cc_final: 0.7867 (pt0) REVERT: 8A 82 LYS cc_start: 0.7992 (mttt) cc_final: 0.7547 (pttp) REVERT: 8A 203 CYS cc_start: 0.9051 (t) cc_final: 0.8515 (t) REVERT: 8A 227 ASP cc_start: 0.8704 (t0) cc_final: 0.8444 (t0) REVERT: 8A 231 LEU cc_start: 0.8673 (tt) cc_final: 0.8469 (mt) REVERT: 8A 251 THR cc_start: 0.9008 (m) cc_final: 0.8349 (p) REVERT: 8A 349 TRP cc_start: 0.4877 (OUTLIER) cc_final: 0.4667 (t-100) REVERT: 8A 381 ARG cc_start: 0.8523 (OUTLIER) cc_final: 0.8071 (mtm180) REVERT: 8B 47 ASN cc_start: 0.8199 (m-40) cc_final: 0.7927 (t0) REVERT: 8B 171 VAL cc_start: 0.8661 (OUTLIER) cc_final: 0.8398 (m) REVERT: 8B 178 ASP cc_start: 0.8052 (t0) cc_final: 0.7221 (m-30) REVERT: 8B 224 ASP cc_start: 0.9296 (t0) cc_final: 0.8652 (t70) REVERT: 8B 252 GLU cc_start: 0.6394 (mt-10) cc_final: 0.5494 (mm-30) REVERT: 8B 291 ARG cc_start: 0.8461 (tpt170) cc_final: 0.7903 (tpp-160) REVERT: 8B 420 GLN cc_start: 0.6728 (tp40) cc_final: 0.6436 (tp-100) REVERT: 8C 37 ILE cc_start: 0.4811 (OUTLIER) cc_final: 0.4429 (tp) outliers start: 324 outliers final: 187 residues processed: 1577 average time/residue: 0.6561 time to fit residues: 1765.5502 Evaluate side-chains 1367 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 1160 time to evaluate : 5.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 56 LEU Chi-restraints excluded: chain 1A residue 69 ILE Chi-restraints excluded: chain 1A residue 199 SER Chi-restraints excluded: chain 1A residue 216 HIS Chi-restraints excluded: chain 1A residue 234 THR Chi-restraints excluded: chain 1A residue 255 THR Chi-restraints excluded: chain 1A residue 344 LEU Chi-restraints excluded: chain 1A residue 350 ILE Chi-restraints excluded: chain 1A residue 359 VAL Chi-restraints excluded: chain 1B residue 30 LEU Chi-restraints excluded: chain 1B residue 67 VAL Chi-restraints excluded: chain 1B residue 85 LEU Chi-restraints excluded: chain 1B residue 92 VAL Chi-restraints excluded: chain 1B residue 95 ILE Chi-restraints excluded: chain 1B residue 173 SER Chi-restraints excluded: chain 1B residue 181 VAL Chi-restraints excluded: chain 1B residue 251 SER Chi-restraints excluded: chain 1B residue 310 TYR Chi-restraints excluded: chain 1B residue 364 SER Chi-restraints excluded: chain 1C residue 36 GLN Chi-restraints excluded: chain 1C residue 49 ASP Chi-restraints excluded: chain 1C residue 73 ASP Chi-restraints excluded: chain 2A residue 69 ILE Chi-restraints excluded: chain 2A residue 110 LEU Chi-restraints excluded: chain 2A residue 147 THR Chi-restraints excluded: chain 2A residue 158 SER Chi-restraints excluded: chain 2A residue 205 ILE Chi-restraints excluded: chain 2A residue 234 THR Chi-restraints excluded: chain 2A residue 243 SER Chi-restraints excluded: chain 2A residue 255 THR Chi-restraints excluded: chain 2A residue 352 THR Chi-restraints excluded: chain 2A residue 432 GLU Chi-restraints excluded: chain 2B residue 65 VAL Chi-restraints excluded: chain 2B residue 67 VAL Chi-restraints excluded: chain 2B residue 68 ASP Chi-restraints excluded: chain 2B residue 73 VAL Chi-restraints excluded: chain 2B residue 92 VAL Chi-restraints excluded: chain 2B residue 95 ILE Chi-restraints excluded: chain 2B residue 123 SER Chi-restraints excluded: chain 2B residue 128 THR Chi-restraints excluded: chain 2B residue 219 SER Chi-restraints excluded: chain 2B residue 248 THR Chi-restraints excluded: chain 2B residue 381 LEU Chi-restraints excluded: chain 2C residue 39 VAL Chi-restraints excluded: chain 2C residue 45 GLN Chi-restraints excluded: chain 2C residue 228 ASP Chi-restraints excluded: chain 3A residue 71 VAL Chi-restraints excluded: chain 3A residue 78 ILE Chi-restraints excluded: chain 3A residue 95 ILE Chi-restraints excluded: chain 3A residue 174 LEU Chi-restraints excluded: chain 3A residue 183 VAL Chi-restraints excluded: chain 3A residue 194 ASN Chi-restraints excluded: chain 3A residue 250 LEU Chi-restraints excluded: chain 3A residue 347 THR Chi-restraints excluded: chain 3A residue 349 TRP Chi-restraints excluded: chain 3A residue 350 ILE Chi-restraints excluded: chain 3B residue 9 VAL Chi-restraints excluded: chain 3B residue 12 CYS Chi-restraints excluded: chain 3B residue 55 VAL Chi-restraints excluded: chain 3B residue 67 VAL Chi-restraints excluded: chain 3B residue 85 LEU Chi-restraints excluded: chain 3B residue 95 ILE Chi-restraints excluded: chain 3B residue 108 VAL Chi-restraints excluded: chain 3B residue 121 ILE Chi-restraints excluded: chain 3B residue 146 SER Chi-restraints excluded: chain 3B residue 173 SER Chi-restraints excluded: chain 3B residue 273 MET Chi-restraints excluded: chain 3C residue 3 THR Chi-restraints excluded: chain 3C residue 40 LEU Chi-restraints excluded: chain 3C residue 237 MET Chi-restraints excluded: chain 4A residue 3 VAL Chi-restraints excluded: chain 4A residue 51 SER Chi-restraints excluded: chain 4A residue 69 ILE Chi-restraints excluded: chain 4A residue 77 VAL Chi-restraints excluded: chain 4A residue 98 THR Chi-restraints excluded: chain 4A residue 110 LEU Chi-restraints excluded: chain 4A residue 124 LEU Chi-restraints excluded: chain 4A residue 183 VAL Chi-restraints excluded: chain 4A residue 193 LEU Chi-restraints excluded: chain 4A residue 234 THR Chi-restraints excluded: chain 4A residue 255 THR Chi-restraints excluded: chain 4A residue 256 LEU Chi-restraints excluded: chain 4A residue 257 ARG Chi-restraints excluded: chain 4A residue 268 SER Chi-restraints excluded: chain 4A residue 321 VAL Chi-restraints excluded: chain 4A residue 360 GLU Chi-restraints excluded: chain 4B residue 9 VAL Chi-restraints excluded: chain 4B residue 36 LEU Chi-restraints excluded: chain 4B residue 67 VAL Chi-restraints excluded: chain 4B residue 73 VAL Chi-restraints excluded: chain 4B residue 95 ILE Chi-restraints excluded: chain 4B residue 113 VAL Chi-restraints excluded: chain 4B residue 250 LEU Chi-restraints excluded: chain 4B residue 326 VAL Chi-restraints excluded: chain 4C residue 174 MET Chi-restraints excluded: chain 4C residue 228 ASP Chi-restraints excluded: chain 5A residue 56 LEU Chi-restraints excluded: chain 5A residue 69 ILE Chi-restraints excluded: chain 5A residue 122 SER Chi-restraints excluded: chain 5A residue 125 ASP Chi-restraints excluded: chain 5A residue 141 HIS Chi-restraints excluded: chain 5A residue 199 SER Chi-restraints excluded: chain 5A residue 211 LEU Chi-restraints excluded: chain 5A residue 234 THR Chi-restraints excluded: chain 5A residue 280 THR Chi-restraints excluded: chain 5A residue 289 GLU Chi-restraints excluded: chain 5A residue 349 TRP Chi-restraints excluded: chain 5A residue 350 ILE Chi-restraints excluded: chain 5B residue 8 HIS Chi-restraints excluded: chain 5B residue 35 THR Chi-restraints excluded: chain 5B residue 48 MET Chi-restraints excluded: chain 5B residue 73 VAL Chi-restraints excluded: chain 5B residue 82 MET Chi-restraints excluded: chain 5B residue 117 ILE Chi-restraints excluded: chain 5B residue 119 ASN Chi-restraints excluded: chain 5B residue 123 SER Chi-restraints excluded: chain 5B residue 128 THR Chi-restraints excluded: chain 5B residue 166 PHE Chi-restraints excluded: chain 5B residue 171 VAL Chi-restraints excluded: chain 5B residue 208 LEU Chi-restraints excluded: chain 5B residue 209 PHE Chi-restraints excluded: chain 5B residue 255 THR Chi-restraints excluded: chain 5B residue 300 THR Chi-restraints excluded: chain 5B residue 328 GLU Chi-restraints excluded: chain 5B residue 400 ASN Chi-restraints excluded: chain 5C residue 82 LEU Chi-restraints excluded: chain 5C residue 115 ASP Chi-restraints excluded: chain 5C residue 174 MET Chi-restraints excluded: chain 6A residue 3 VAL Chi-restraints excluded: chain 6A residue 10 SER Chi-restraints excluded: chain 6A residue 95 ILE Chi-restraints excluded: chain 6A residue 122 SER Chi-restraints excluded: chain 6A residue 140 LEU Chi-restraints excluded: chain 6A residue 147 THR Chi-restraints excluded: chain 6A residue 159 LEU Chi-restraints excluded: chain 6A residue 161 GLU Chi-restraints excluded: chain 6A residue 171 CYS Chi-restraints excluded: chain 6A residue 176 SER Chi-restraints excluded: chain 6A residue 234 THR Chi-restraints excluded: chain 6A residue 252 VAL Chi-restraints excluded: chain 6A residue 255 THR Chi-restraints excluded: chain 6A residue 349 TRP Chi-restraints excluded: chain 6B residue 92 VAL Chi-restraints excluded: chain 6B residue 95 ILE Chi-restraints excluded: chain 6B residue 154 GLU Chi-restraints excluded: chain 6B residue 177 SER Chi-restraints excluded: chain 6B residue 194 LEU Chi-restraints excluded: chain 6B residue 201 VAL Chi-restraints excluded: chain 6B residue 246 LEU Chi-restraints excluded: chain 6C residue 3 THR Chi-restraints excluded: chain 6C residue 15 SER Chi-restraints excluded: chain 6C residue 61 LEU Chi-restraints excluded: chain 6C residue 169 LEU Chi-restraints excluded: chain 6C residue 198 MET Chi-restraints excluded: chain 7A residue 3 VAL Chi-restraints excluded: chain 7A residue 65 VAL Chi-restraints excluded: chain 7A residue 138 ILE Chi-restraints excluded: chain 7A residue 147 THR Chi-restraints excluded: chain 7A residue 196 LEU Chi-restraints excluded: chain 7A residue 240 ILE Chi-restraints excluded: chain 7A residue 260 LEU Chi-restraints excluded: chain 7A residue 292 ILE Chi-restraints excluded: chain 7A residue 296 ILE Chi-restraints excluded: chain 7A residue 349 TRP Chi-restraints excluded: chain 7A residue 391 ASP Chi-restraints excluded: chain 7A residue 423 LEU Chi-restraints excluded: chain 7B residue 46 SER Chi-restraints excluded: chain 7B residue 53 HIS Chi-restraints excluded: chain 7B residue 66 LEU Chi-restraints excluded: chain 7B residue 82 MET Chi-restraints excluded: chain 7B residue 92 VAL Chi-restraints excluded: chain 7B residue 95 ILE Chi-restraints excluded: chain 7B residue 113 VAL Chi-restraints excluded: chain 7B residue 176 ILE Chi-restraints excluded: chain 7B residue 193 ILE Chi-restraints excluded: chain 7B residue 228 ILE Chi-restraints excluded: chain 7B residue 408 MET Chi-restraints excluded: chain 7C residue 17 GLU Chi-restraints excluded: chain 7C residue 63 ARG Chi-restraints excluded: chain 8A residue 5 ASN Chi-restraints excluded: chain 8A residue 95 ILE Chi-restraints excluded: chain 8A residue 110 LEU Chi-restraints excluded: chain 8A residue 147 THR Chi-restraints excluded: chain 8A residue 168 VAL Chi-restraints excluded: chain 8A residue 179 VAL Chi-restraints excluded: chain 8A residue 212 PHE Chi-restraints excluded: chain 8A residue 225 THR Chi-restraints excluded: chain 8A residue 234 THR Chi-restraints excluded: chain 8A residue 255 THR Chi-restraints excluded: chain 8A residue 322 LEU Chi-restraints excluded: chain 8A residue 337 LEU Chi-restraints excluded: chain 8A residue 342 GLU Chi-restraints excluded: chain 8A residue 349 TRP Chi-restraints excluded: chain 8A residue 381 ARG Chi-restraints excluded: chain 8A residue 408 MET Chi-restraints excluded: chain 8B residue 4 ILE Chi-restraints excluded: chain 8B residue 7 ILE Chi-restraints excluded: chain 8B residue 50 VAL Chi-restraints excluded: chain 8B residue 70 GLU Chi-restraints excluded: chain 8B residue 95 ILE Chi-restraints excluded: chain 8B residue 171 VAL Chi-restraints excluded: chain 8B residue 175 LEU Chi-restraints excluded: chain 8B residue 232 ILE Chi-restraints excluded: chain 8B residue 314 SER Chi-restraints excluded: chain 8B residue 368 LEU Chi-restraints excluded: chain 8B residue 418 LEU Chi-restraints excluded: chain 8C residue 37 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 689 optimal weight: 7.9990 chunk 469 optimal weight: 6.9990 chunk 12 optimal weight: 1.9990 chunk 616 optimal weight: 1.9990 chunk 341 optimal weight: 0.7980 chunk 706 optimal weight: 0.3980 chunk 571 optimal weight: 3.9990 chunk 0 optimal weight: 3.9990 chunk 422 optimal weight: 0.0970 chunk 742 optimal weight: 6.9990 chunk 208 optimal weight: 10.0000 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1A 16 ASN 1A 262 ASN ** 1A 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 11 GLN 1B 15 GLN ** 1B 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 329 ASN 1B 400 ASN ** 2A 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2A 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2A 262 ASN 2B 100 ASN 2B 132 GLN ** 2B 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2B 391 ASN 2C 122 ASN 2C 130 GLN 2C 165 ASN ** 3A 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3C 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3C 45 GLN 4A 48 ASN ** 4A 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 138 HIS 4B 205 ASN ** 5A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 395 GLN ** 5B 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 100 ASN 5B 107 ASN ** 5B 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 298 ASN ** 5B 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 45 GLN ** 6A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6A 361 GLN ** 6A 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6B 100 ASN ** 6B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6B 205 ASN ** 7A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7B 15 GLN 7B 116 GLN ** 7B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8A 104 ASN 8A 220 ASN 8A 388 HIS ** 8B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 119 ASN 8B 196 ASN 8B 205 ASN ** 8B 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 392 HIS 8C 183 HIS Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6858 moved from start: 0.8078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 68720 Z= 0.212 Angle : 0.680 11.607 93120 Z= 0.338 Chirality : 0.044 0.251 10408 Planarity : 0.005 0.108 12096 Dihedral : 7.529 178.993 9573 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 16.39 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.80 % Favored : 95.19 % Rotamer: Outliers : 3.85 % Allowed : 20.10 % Favored : 76.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.10 % Twisted Proline : 2.19 % Twisted General : 0.18 % 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: -1.25 (0.09), residues: 8568 helix: 0.26 (0.08), residues: 4648 sheet: -2.26 (0.17), residues: 840 loop : -2.03 (0.11), residues: 3080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP8A 349 HIS 0.018 0.001 HIS7B 53 PHE 0.028 0.001 PHE8A 212 TYR 0.024 0.002 TYR6C 79 ARG 0.013 0.001 ARG2A 46 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1636 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 1364 time to evaluate : 5.736 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 79 ASP cc_start: 0.8650 (m-30) cc_final: 0.8212 (t0) REVERT: 1A 99 GLU cc_start: 0.8568 (mt-10) cc_final: 0.8273 (mm-30) REVERT: 1A 293 GLU cc_start: 0.9167 (tp30) cc_final: 0.8895 (tt0) REVERT: 1A 313 GLU cc_start: 0.9274 (mt-10) cc_final: 0.8940 (tp30) REVERT: 1A 342 GLU cc_start: 0.9143 (tp30) cc_final: 0.8832 (mp0) REVERT: 1A 410 GLU cc_start: 0.8399 (mt-10) cc_final: 0.7881 (tm-30) REVERT: 1A 423 LEU cc_start: 0.7959 (tp) cc_final: 0.7609 (tt) REVERT: 1B 67 VAL cc_start: 0.8994 (OUTLIER) cc_final: 0.8722 (t) REVERT: 1B 68 ASP cc_start: 0.8137 (t0) cc_final: 0.7765 (t0) REVERT: 1B 70 GLU cc_start: 0.8603 (mm-30) cc_final: 0.7932 (pm20) REVERT: 1B 100 ASN cc_start: 0.8800 (m110) cc_final: 0.8174 (t0) REVERT: 1B 111 GLU cc_start: 0.8745 (mm-30) cc_final: 0.8450 (pm20) REVERT: 1B 132 GLN cc_start: 0.8858 (OUTLIER) cc_final: 0.8596 (pt0) REVERT: 1B 215 LYS cc_start: 0.7862 (ttmt) cc_final: 0.7477 (tppt) REVERT: 1B 300 THR cc_start: 0.8966 (m) cc_final: 0.8694 (p) REVERT: 1B 407 MET cc_start: 0.9350 (ttt) cc_final: 0.9018 (mtp) REVERT: 1C 18 GLU cc_start: 0.5723 (mm-30) cc_final: 0.5398 (mm-30) REVERT: 1C 29 ARG cc_start: 0.7135 (ttm170) cc_final: 0.6758 (tpt-90) REVERT: 1C 59 GLU cc_start: 0.7553 (tm-30) cc_final: 0.5618 (tt0) REVERT: 1C 100 GLU cc_start: 0.4152 (tt0) cc_final: 0.3863 (tt0) REVERT: 1C 138 GLU cc_start: 0.5245 (mm-30) cc_final: 0.4858 (mm-30) REVERT: 2A 16 ASN cc_start: 0.8292 (m-40) cc_final: 0.7983 (m110) REVERT: 2A 119 GLU cc_start: 0.8305 (tt0) cc_final: 0.7773 (tp30) REVERT: 2A 161 GLU cc_start: 0.8460 (tm-30) cc_final: 0.8150 (mt-10) REVERT: 2A 230 ASN cc_start: 0.8371 (m-40) cc_final: 0.8050 (m-40) REVERT: 2A 258 GLU cc_start: 0.8162 (tt0) cc_final: 0.7682 (mt-10) REVERT: 2A 266 GLN cc_start: 0.8398 (OUTLIER) cc_final: 0.8181 (mt0) REVERT: 2A 293 GLU cc_start: 0.9378 (tt0) cc_final: 0.8699 (mm-30) REVERT: 2A 310 SER cc_start: 0.7740 (m) cc_final: 0.7090 (p) REVERT: 2A 313 GLU cc_start: 0.8776 (mt-10) cc_final: 0.8284 (tp30) REVERT: 2A 347 THR cc_start: 0.7301 (OUTLIER) cc_final: 0.7099 (t) REVERT: 2A 348 TYR cc_start: 0.6983 (p90) cc_final: 0.6705 (p90) REVERT: 2A 381 ARG cc_start: 0.8280 (mpt90) cc_final: 0.7948 (mtm180) REVERT: 2B 198 ASP cc_start: 0.8367 (m-30) cc_final: 0.8133 (m-30) REVERT: 2B 252 GLU cc_start: 0.7889 (mt-10) cc_final: 0.7449 (mt-10) REVERT: 2B 307 GLN cc_start: 0.8178 (tt0) cc_final: 0.7697 (tm-30) REVERT: 2B 342 TYR cc_start: 0.8537 (p90) cc_final: 0.8277 (p90) REVERT: 2B 388 MET cc_start: 0.8377 (mtp) cc_final: 0.8023 (mtm) REVERT: 2B 403 VAL cc_start: 0.8617 (t) cc_final: 0.8402 (p) REVERT: 2C 92 MET cc_start: 0.2988 (tpt) cc_final: 0.2212 (tpt) REVERT: 3A 16 ASN cc_start: 0.8385 (m-40) cc_final: 0.8130 (m110) REVERT: 3A 32 ILE cc_start: 0.8579 (mm) cc_final: 0.8217 (mm) REVERT: 3A 78 ILE cc_start: 0.7727 (OUTLIER) cc_final: 0.7439 (mt) REVERT: 3A 360 GLU cc_start: 0.8345 (mm-30) cc_final: 0.8056 (tp30) REVERT: 3A 366 HIS cc_start: 0.7442 (m170) cc_final: 0.7021 (m-70) REVERT: 3A 385 ARG cc_start: 0.8770 (mtt180) cc_final: 0.8026 (ttp80) REVERT: 3A 392 LYS cc_start: 0.8204 (mtpp) cc_final: 0.7828 (tttt) REVERT: 3B 93 ARG cc_start: 0.8456 (mtp85) cc_final: 0.7934 (mtm-85) REVERT: 3B 116 GLN cc_start: 0.7269 (tt0) cc_final: 0.6880 (tt0) REVERT: 3B 171 VAL cc_start: 0.9310 (t) cc_final: 0.9054 (p) REVERT: 3B 291 ARG cc_start: 0.8948 (mtt90) cc_final: 0.8732 (mtp-110) REVERT: 3B 388 MET cc_start: 0.6927 (mtt) cc_final: 0.6627 (mtt) REVERT: 3B 390 ASP cc_start: 0.8349 (m-30) cc_final: 0.8019 (t0) REVERT: 3C 3 THR cc_start: 0.0963 (OUTLIER) cc_final: 0.0589 (m) REVERT: 3C 16 VAL cc_start: 0.8611 (t) cc_final: 0.8372 (p) REVERT: 3C 40 LEU cc_start: 0.4516 (OUTLIER) cc_final: 0.4118 (tt) REVERT: 3C 54 GLU cc_start: 0.6807 (pp20) cc_final: 0.5683 (pt0) REVERT: 4A 16 ASN cc_start: 0.7793 (m-40) cc_final: 0.7365 (m-40) REVERT: 4A 228 ASP cc_start: 0.8736 (m-30) cc_final: 0.8515 (t0) REVERT: 4A 231 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8525 (mm) REVERT: 4A 251 THR cc_start: 0.8824 (m) cc_final: 0.8413 (p) REVERT: 4A 349 TRP cc_start: 0.6510 (t-100) cc_final: 0.6162 (t-100) REVERT: 4A 360 GLU cc_start: 0.8441 (OUTLIER) cc_final: 0.7983 (pp20) REVERT: 4A 361 GLN cc_start: 0.9145 (tp40) cc_final: 0.8602 (mm110) REVERT: 4A 381 ARG cc_start: 0.8351 (mmt180) cc_final: 0.8148 (mmp80) REVERT: 4A 395 GLN cc_start: 0.8014 (pt0) cc_final: 0.7785 (tp40) REVERT: 4A 423 LEU cc_start: 0.7710 (tt) cc_final: 0.7443 (tt) REVERT: 4B 36 LEU cc_start: 0.8813 (OUTLIER) cc_final: 0.8544 (mp) REVERT: 4B 126 GLU cc_start: 0.8057 (mm-30) cc_final: 0.7464 (mt-10) REVERT: 4B 250 LEU cc_start: 0.7553 (OUTLIER) cc_final: 0.7279 (mt) REVERT: 4B 267 THR cc_start: 0.8952 (m) cc_final: 0.8522 (p) REVERT: 4B 407 MET cc_start: 0.7726 (ttt) cc_final: 0.7421 (tpp) REVERT: 4B 410 LYS cc_start: 0.8561 (tmtp) cc_final: 0.8211 (ttmm) REVERT: 4C 174 MET cc_start: -0.0508 (OUTLIER) cc_final: -0.0879 (ptm) REVERT: 5A 38 GLN cc_start: 0.8260 (pt0) cc_final: 0.7529 (mm-40) REVERT: 5A 161 GLU cc_start: 0.8399 (tt0) cc_final: 0.8062 (tm-30) REVERT: 5A 162 LYS cc_start: 0.8417 (tttt) cc_final: 0.8108 (tptp) REVERT: 5A 189 THR cc_start: 0.9114 (m) cc_final: 0.8803 (p) REVERT: 5A 222 GLU cc_start: 0.8020 (pm20) cc_final: 0.7722 (tp30) REVERT: 5A 251 THR cc_start: 0.8783 (m) cc_final: 0.8215 (p) REVERT: 5A 360 GLU cc_start: 0.8611 (pp20) cc_final: 0.8290 (tm-30) REVERT: 5B 2 ARG cc_start: 0.3573 (ptp-170) cc_final: 0.2110 (mpt180) REVERT: 5B 118 MET cc_start: 0.8576 (mmt) cc_final: 0.8111 (mmm) REVERT: 5B 122 ASP cc_start: 0.8808 (t0) cc_final: 0.8451 (t0) REVERT: 5B 300 THR cc_start: 0.8873 (OUTLIER) cc_final: 0.8348 (p) REVERT: 5B 304 ASP cc_start: 0.8003 (t0) cc_final: 0.7025 (p0) REVERT: 5B 307 GLN cc_start: 0.8227 (tt0) cc_final: 0.7817 (tt0) REVERT: 5B 330 MET cc_start: 0.8765 (mmp) cc_final: 0.7781 (mmt) REVERT: 5C 237 MET cc_start: 0.0890 (mmp) cc_final: 0.0144 (mmt) REVERT: 6A 99 GLU cc_start: 0.8965 (mt-10) cc_final: 0.8681 (mp0) REVERT: 6A 258 GLU cc_start: 0.8593 (tt0) cc_final: 0.7760 (mt-10) REVERT: 6A 349 TRP cc_start: 0.7309 (OUTLIER) cc_final: 0.6789 (t-100) REVERT: 6A 361 GLN cc_start: 0.8987 (tp40) cc_final: 0.8776 (tt0) REVERT: 6A 421 GLN cc_start: 0.8209 (tp-100) cc_final: 0.7532 (tp40) REVERT: 6A 425 GLN cc_start: 0.8010 (pt0) cc_final: 0.7573 (mm110) REVERT: 6B 26 ARG cc_start: 0.8114 (mtm110) cc_final: 0.7869 (mtm110) REVERT: 6B 37 LYS cc_start: 0.8253 (tttt) cc_final: 0.7998 (ttpp) REVERT: 6B 49 GLU cc_start: 0.8867 (mt-10) cc_final: 0.8573 (pt0) REVERT: 6B 109 GLU cc_start: 0.8773 (tp30) cc_final: 0.8106 (mt-10) REVERT: 6B 115 ASP cc_start: 0.8715 (m-30) cc_final: 0.8293 (m-30) REVERT: 6B 118 MET cc_start: 0.8868 (mmm) cc_final: 0.8486 (mmm) REVERT: 6B 154 GLU cc_start: 0.8812 (OUTLIER) cc_final: 0.8524 (mp0) REVERT: 6B 158 GLN cc_start: 0.8113 (mt0) cc_final: 0.7715 (mm-40) REVERT: 6B 246 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8388 (tp) REVERT: 6B 252 GLU cc_start: 0.6931 (mt-10) cc_final: 0.6311 (mm-30) REVERT: 6B 343 MET cc_start: 0.7852 (OUTLIER) cc_final: 0.7615 (mmm) REVERT: 6B 359 GLU cc_start: 0.8042 (tp30) cc_final: 0.7832 (mt-10) REVERT: 7A 74 GLU cc_start: 0.8399 (tt0) cc_final: 0.7764 (pt0) REVERT: 7A 293 GLU cc_start: 0.8982 (tt0) cc_final: 0.8478 (mp0) REVERT: 7A 324 ARG cc_start: 0.8476 (ttt-90) cc_final: 0.8138 (ttt90) REVERT: 7A 370 MET cc_start: 0.8773 (ttm) cc_final: 0.8546 (ttp) REVERT: 7A 381 ARG cc_start: 0.7414 (mpt90) cc_final: 0.7053 (ttm-80) REVERT: 7A 397 LYS cc_start: 0.8414 (OUTLIER) cc_final: 0.8076 (tptp) REVERT: 7B 26 ARG cc_start: 0.8627 (mtp-110) cc_final: 0.8416 (mtp-110) REVERT: 7B 66 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8840 (mm) REVERT: 7B 68 ASP cc_start: 0.8817 (t70) cc_final: 0.8517 (t0) REVERT: 7B 70 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7264 (pm20) REVERT: 7B 112 LYS cc_start: 0.8911 (mttm) cc_final: 0.8673 (ttmm) REVERT: 7B 116 GLN cc_start: 0.7395 (tt0) cc_final: 0.7128 (tt0) REVERT: 7B 158 GLN cc_start: 0.8910 (tp40) cc_final: 0.8686 (tt0) REVERT: 7B 298 ASN cc_start: 0.7222 (t0) cc_final: 0.6572 (t0) REVERT: 8A 64 TYR cc_start: 0.7737 (m-10) cc_final: 0.7479 (m-80) REVERT: 8A 74 GLU cc_start: 0.8527 (mp0) cc_final: 0.7856 (pt0) REVERT: 8A 82 LYS cc_start: 0.7980 (mttt) cc_final: 0.7460 (pttp) REVERT: 8A 140 LEU cc_start: 0.8367 (tp) cc_final: 0.8162 (mt) REVERT: 8A 227 ASP cc_start: 0.8754 (t0) cc_final: 0.8511 (t0) REVERT: 8A 244 MET cc_start: 0.8166 (mpp) cc_final: 0.7955 (mpp) REVERT: 8A 251 THR cc_start: 0.9029 (m) cc_final: 0.8305 (p) REVERT: 8A 349 TRP cc_start: 0.4954 (OUTLIER) cc_final: 0.4590 (t-100) REVERT: 8B 108 VAL cc_start: 0.7833 (t) cc_final: 0.7491 (t) REVERT: 8B 178 ASP cc_start: 0.7807 (t0) cc_final: 0.7583 (m-30) REVERT: 8B 189 THR cc_start: 0.7790 (t) cc_final: 0.7516 (m) REVERT: 8B 252 GLU cc_start: 0.6411 (mt-10) cc_final: 0.5397 (mm-30) REVERT: 8B 291 ARG cc_start: 0.8462 (tpt170) cc_final: 0.7829 (mtt90) REVERT: 8B 343 MET cc_start: 0.7127 (mmm) cc_final: 0.6726 (mpp) REVERT: 8B 388 MET cc_start: 0.6702 (mtt) cc_final: 0.6343 (mtt) REVERT: 8C 37 ILE cc_start: 0.4714 (OUTLIER) cc_final: 0.4078 (tp) outliers start: 272 outliers final: 155 residues processed: 1533 average time/residue: 0.6577 time to fit residues: 1726.0473 Evaluate side-chains 1330 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1154 time to evaluate : 5.781 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 56 LEU Chi-restraints excluded: chain 1A residue 69 ILE Chi-restraints excluded: chain 1A residue 73 LEU Chi-restraints excluded: chain 1A residue 95 ILE Chi-restraints excluded: chain 1A residue 199 SER Chi-restraints excluded: chain 1A residue 201 ASP Chi-restraints excluded: chain 1A residue 207 ASP Chi-restraints excluded: chain 1A residue 216 HIS Chi-restraints excluded: chain 1A residue 231 LEU Chi-restraints excluded: chain 1A residue 234 THR Chi-restraints excluded: chain 1A residue 244 MET Chi-restraints excluded: chain 1A residue 255 THR Chi-restraints excluded: chain 1A residue 344 LEU Chi-restraints excluded: chain 1A residue 350 ILE Chi-restraints excluded: chain 1A residue 359 VAL Chi-restraints excluded: chain 1A residue 373 LEU Chi-restraints excluded: chain 1B residue 67 VAL Chi-restraints excluded: chain 1B residue 85 LEU Chi-restraints excluded: chain 1B residue 95 ILE Chi-restraints excluded: chain 1B residue 107 ASN Chi-restraints excluded: chain 1B residue 132 GLN Chi-restraints excluded: chain 1B residue 181 VAL Chi-restraints excluded: chain 1B residue 251 SER Chi-restraints excluded: chain 1B residue 364 SER Chi-restraints excluded: chain 1B residue 400 ASN Chi-restraints excluded: chain 1C residue 36 GLN Chi-restraints excluded: chain 2A residue 35 LEU Chi-restraints excluded: chain 2A residue 69 ILE Chi-restraints excluded: chain 2A residue 110 LEU Chi-restraints excluded: chain 2A residue 158 SER Chi-restraints excluded: chain 2A residue 234 THR Chi-restraints excluded: chain 2A residue 243 SER Chi-restraints excluded: chain 2A residue 251 THR Chi-restraints excluded: chain 2A residue 255 THR Chi-restraints excluded: chain 2A residue 266 GLN Chi-restraints excluded: chain 2A residue 347 THR Chi-restraints excluded: chain 2A residue 352 THR Chi-restraints excluded: chain 2B residue 65 VAL Chi-restraints excluded: chain 2B residue 73 VAL Chi-restraints excluded: chain 2B residue 92 VAL Chi-restraints excluded: chain 2B residue 95 ILE Chi-restraints excluded: chain 2B residue 194 LEU Chi-restraints excluded: chain 2B residue 326 VAL Chi-restraints excluded: chain 2B residue 381 LEU Chi-restraints excluded: chain 3A residue 6 THR Chi-restraints excluded: chain 3A residue 71 VAL Chi-restraints excluded: chain 3A residue 78 ILE Chi-restraints excluded: chain 3A residue 95 ILE Chi-restraints excluded: chain 3A residue 140 LEU Chi-restraints excluded: chain 3A residue 183 VAL Chi-restraints excluded: chain 3A residue 250 LEU Chi-restraints excluded: chain 3A residue 347 THR Chi-restraints excluded: chain 3A residue 349 TRP Chi-restraints excluded: chain 3A residue 350 ILE Chi-restraints excluded: chain 3B residue 9 VAL Chi-restraints excluded: chain 3B residue 55 VAL Chi-restraints excluded: chain 3B residue 67 VAL Chi-restraints excluded: chain 3B residue 85 LEU Chi-restraints excluded: chain 3B residue 146 SER Chi-restraints excluded: chain 3B residue 246 LEU Chi-restraints excluded: chain 3C residue 3 THR Chi-restraints excluded: chain 3C residue 40 LEU Chi-restraints excluded: chain 3C residue 237 MET Chi-restraints excluded: chain 4A residue 51 SER Chi-restraints excluded: chain 4A residue 69 ILE Chi-restraints excluded: chain 4A residue 77 VAL Chi-restraints excluded: chain 4A residue 110 LEU Chi-restraints excluded: chain 4A residue 124 LEU Chi-restraints excluded: chain 4A residue 183 VAL Chi-restraints excluded: chain 4A residue 193 LEU Chi-restraints excluded: chain 4A residue 231 LEU Chi-restraints excluded: chain 4A residue 234 THR Chi-restraints excluded: chain 4A residue 256 LEU Chi-restraints excluded: chain 4A residue 257 ARG Chi-restraints excluded: chain 4A residue 321 VAL Chi-restraints excluded: chain 4A residue 334 ASP Chi-restraints excluded: chain 4A residue 360 GLU Chi-restraints excluded: chain 4A residue 370 MET Chi-restraints excluded: chain 4B residue 9 VAL Chi-restraints excluded: chain 4B residue 36 LEU Chi-restraints excluded: chain 4B residue 67 VAL Chi-restraints excluded: chain 4B residue 73 VAL Chi-restraints excluded: chain 4B residue 91 ILE Chi-restraints excluded: chain 4B residue 95 ILE Chi-restraints excluded: chain 4B residue 113 VAL Chi-restraints excluded: chain 4B residue 135 LEU Chi-restraints excluded: chain 4B residue 250 LEU Chi-restraints excluded: chain 4C residue 174 MET Chi-restraints excluded: chain 5A residue 56 LEU Chi-restraints excluded: chain 5A residue 84 THR Chi-restraints excluded: chain 5A residue 122 SER Chi-restraints excluded: chain 5A residue 125 ASP Chi-restraints excluded: chain 5A residue 141 HIS Chi-restraints excluded: chain 5A residue 196 LEU Chi-restraints excluded: chain 5A residue 289 GLU Chi-restraints excluded: chain 5A residue 349 TRP Chi-restraints excluded: chain 5B residue 8 HIS Chi-restraints excluded: chain 5B residue 48 MET Chi-restraints excluded: chain 5B residue 73 VAL Chi-restraints excluded: chain 5B residue 107 ASN Chi-restraints excluded: chain 5B residue 108 VAL Chi-restraints excluded: chain 5B residue 117 ILE Chi-restraints excluded: chain 5B residue 119 ASN Chi-restraints excluded: chain 5B residue 128 THR Chi-restraints excluded: chain 5B residue 166 PHE Chi-restraints excluded: chain 5B residue 208 LEU Chi-restraints excluded: chain 5B residue 209 PHE Chi-restraints excluded: chain 5B residue 255 THR Chi-restraints excluded: chain 5B residue 300 THR Chi-restraints excluded: chain 5B residue 343 MET Chi-restraints excluded: chain 5B residue 400 ASN Chi-restraints excluded: chain 5C residue 112 GLU Chi-restraints excluded: chain 5C residue 115 ASP Chi-restraints excluded: chain 5C residue 174 MET Chi-restraints excluded: chain 6A residue 3 VAL Chi-restraints excluded: chain 6A residue 10 SER Chi-restraints excluded: chain 6A residue 35 LEU Chi-restraints excluded: chain 6A residue 95 ILE Chi-restraints excluded: chain 6A residue 147 THR Chi-restraints excluded: chain 6A residue 161 GLU Chi-restraints excluded: chain 6A residue 176 SER Chi-restraints excluded: chain 6A residue 226 VAL Chi-restraints excluded: chain 6A residue 237 LEU Chi-restraints excluded: chain 6A residue 252 VAL Chi-restraints excluded: chain 6A residue 256 LEU Chi-restraints excluded: chain 6A residue 305 VAL Chi-restraints excluded: chain 6A residue 349 TRP Chi-restraints excluded: chain 6B residue 95 ILE Chi-restraints excluded: chain 6B residue 128 THR Chi-restraints excluded: chain 6B residue 137 THR Chi-restraints excluded: chain 6B residue 154 GLU Chi-restraints excluded: chain 6B residue 194 LEU Chi-restraints excluded: chain 6B residue 201 VAL Chi-restraints excluded: chain 6B residue 246 LEU Chi-restraints excluded: chain 6B residue 343 MET Chi-restraints excluded: chain 6C residue 15 SER Chi-restraints excluded: chain 6C residue 169 LEU Chi-restraints excluded: chain 6C residue 198 MET Chi-restraints excluded: chain 7A residue 3 VAL Chi-restraints excluded: chain 7A residue 65 VAL Chi-restraints excluded: chain 7A residue 174 LEU Chi-restraints excluded: chain 7A residue 196 LEU Chi-restraints excluded: chain 7A residue 221 ILE Chi-restraints excluded: chain 7A residue 260 LEU Chi-restraints excluded: chain 7A residue 347 THR Chi-restraints excluded: chain 7A residue 397 LYS Chi-restraints excluded: chain 7B residue 9 VAL Chi-restraints excluded: chain 7B residue 66 LEU Chi-restraints excluded: chain 7B residue 82 MET Chi-restraints excluded: chain 7B residue 95 ILE Chi-restraints excluded: chain 7B residue 193 ILE Chi-restraints excluded: chain 7B residue 228 ILE Chi-restraints excluded: chain 7B residue 282 VAL Chi-restraints excluded: chain 7B residue 406 ASP Chi-restraints excluded: chain 7C residue 17 GLU Chi-restraints excluded: chain 7C residue 63 ARG Chi-restraints excluded: chain 8A residue 95 ILE Chi-restraints excluded: chain 8A residue 110 LEU Chi-restraints excluded: chain 8A residue 143 ILE Chi-restraints excluded: chain 8A residue 147 THR Chi-restraints excluded: chain 8A residue 168 VAL Chi-restraints excluded: chain 8A residue 179 VAL Chi-restraints excluded: chain 8A residue 225 THR Chi-restraints excluded: chain 8A residue 255 THR Chi-restraints excluded: chain 8A residue 349 TRP Chi-restraints excluded: chain 8A residue 408 MET Chi-restraints excluded: chain 8B residue 7 ILE Chi-restraints excluded: chain 8B residue 50 VAL Chi-restraints excluded: chain 8B residue 95 ILE Chi-restraints excluded: chain 8B residue 156 LEU Chi-restraints excluded: chain 8B residue 175 LEU Chi-restraints excluded: chain 8B residue 232 ILE Chi-restraints excluded: chain 8B residue 299 PHE Chi-restraints excluded: chain 8B residue 314 SER Chi-restraints excluded: chain 8C residue 3 THR Chi-restraints excluded: chain 8C residue 37 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 278 optimal weight: 2.9990 chunk 745 optimal weight: 20.0000 chunk 163 optimal weight: 9.9990 chunk 485 optimal weight: 0.8980 chunk 204 optimal weight: 9.9990 chunk 828 optimal weight: 10.0000 chunk 687 optimal weight: 10.0000 chunk 383 optimal weight: 9.9990 chunk 68 optimal weight: 5.9990 chunk 273 optimal weight: 1.9990 chunk 434 optimal weight: 3.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1A 30 HIS ** 1A 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1B 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1B 371 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 400 ASN 1C 122 ASN ** 2A 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2A 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2B 413 ASN 2C 84 HIS 2C 122 ASN ** 2C 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2C 165 ASN ** 3A 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3A 17 GLN ** 3A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 392 HIS 3C 36 GLN 4A 38 GLN ** 4A 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 425 GLN 5A 16 ASN ** 5A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 220 ASN 5A 266 GLN 5A 395 GLN 5B 11 GLN ** 5B 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6A 262 ASN ** 6A 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6B 205 ASN ** 6C 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7A 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7B 53 HIS ** 7B 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8A 30 HIS ** 8A 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 15 GLN ** 8B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 205 ASN 8B 256 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6965 moved from start: 0.8494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.064 68720 Z= 0.323 Angle : 0.732 12.304 93120 Z= 0.365 Chirality : 0.046 0.369 10408 Planarity : 0.005 0.114 12096 Dihedral : 7.626 179.768 9571 Min Nonbonded Distance : 2.336 Molprobity Statistics. All-atom Clashscore : 18.00 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.78 % Favored : 94.19 % Rotamer: Outliers : 4.61 % Allowed : 20.37 % Favored : 75.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.10 % Twisted Proline : 2.19 % Twisted General : 0.18 % 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: -1.23 (0.09), residues: 8568 helix: 0.31 (0.08), residues: 4600 sheet: -2.36 (0.16), residues: 896 loop : -1.98 (0.11), residues: 3072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP8A 349 HIS 0.011 0.001 HIS7B 53 PHE 0.025 0.002 PHE8A 212 TYR 0.022 0.002 TYR6C 79 ARG 0.014 0.001 ARG7A 197 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1576 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 1251 time to evaluate : 5.797 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 79 ASP cc_start: 0.8673 (m-30) cc_final: 0.8237 (t0) REVERT: 1A 99 GLU cc_start: 0.8765 (mt-10) cc_final: 0.8490 (mm-30) REVERT: 1A 313 GLU cc_start: 0.9319 (mt-10) cc_final: 0.8975 (tp30) REVERT: 1A 342 GLU cc_start: 0.9119 (tp30) cc_final: 0.8829 (mp0) REVERT: 1A 344 LEU cc_start: 0.8008 (OUTLIER) cc_final: 0.7655 (mt) REVERT: 1A 410 GLU cc_start: 0.8390 (mt-10) cc_final: 0.7869 (tm-30) REVERT: 1A 423 LEU cc_start: 0.8066 (tp) cc_final: 0.7848 (tt) REVERT: 1B 67 VAL cc_start: 0.9157 (OUTLIER) cc_final: 0.8863 (t) REVERT: 1B 68 ASP cc_start: 0.8171 (t0) cc_final: 0.7849 (t0) REVERT: 1B 70 GLU cc_start: 0.8614 (mm-30) cc_final: 0.7986 (pm20) REVERT: 1B 111 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8399 (pm20) REVERT: 1B 215 LYS cc_start: 0.7917 (ttmt) cc_final: 0.7342 (tppt) REVERT: 1B 240 LEU cc_start: 0.9137 (tp) cc_final: 0.8929 (tp) REVERT: 1B 338 ASN cc_start: 0.8401 (t0) cc_final: 0.8057 (t0) REVERT: 1C 18 GLU cc_start: 0.5639 (mm-30) cc_final: 0.5383 (mm-30) REVERT: 1C 29 ARG cc_start: 0.7179 (ttm170) cc_final: 0.6805 (tpt-90) REVERT: 1C 36 GLN cc_start: 0.6880 (OUTLIER) cc_final: 0.5876 (pt0) REVERT: 1C 59 GLU cc_start: 0.7741 (tm-30) cc_final: 0.5877 (tt0) REVERT: 2A 80 ASN cc_start: 0.8931 (t0) cc_final: 0.8545 (t0) REVERT: 2A 84 THR cc_start: 0.8940 (m) cc_final: 0.8740 (p) REVERT: 2A 119 GLU cc_start: 0.8430 (tt0) cc_final: 0.8094 (tm-30) REVERT: 2A 161 GLU cc_start: 0.8577 (tm-30) cc_final: 0.8234 (mt-10) REVERT: 2A 230 ASN cc_start: 0.8472 (m-40) cc_final: 0.8103 (m-40) REVERT: 2A 258 GLU cc_start: 0.8401 (tt0) cc_final: 0.7899 (mt-10) REVERT: 2A 293 GLU cc_start: 0.9390 (tt0) cc_final: 0.8750 (mm-30) REVERT: 2A 310 SER cc_start: 0.7954 (m) cc_final: 0.7578 (p) REVERT: 2A 313 GLU cc_start: 0.8829 (mt-10) cc_final: 0.8299 (tp30) REVERT: 2A 377 THR cc_start: 0.8823 (p) cc_final: 0.8311 (t) REVERT: 2A 381 ARG cc_start: 0.8315 (mpt90) cc_final: 0.7916 (mtm180) REVERT: 2B 198 ASP cc_start: 0.8573 (m-30) cc_final: 0.8301 (m-30) REVERT: 2B 250 LEU cc_start: 0.8791 (OUTLIER) cc_final: 0.8539 (mt) REVERT: 2B 252 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7463 (mt-10) REVERT: 2B 291 ARG cc_start: 0.9049 (ttp-110) cc_final: 0.8757 (ptp-110) REVERT: 2B 300 THR cc_start: 0.9150 (m) cc_final: 0.8749 (p) REVERT: 2B 307 GLN cc_start: 0.8322 (tt0) cc_final: 0.7830 (tm-30) REVERT: 2B 342 TYR cc_start: 0.8420 (p90) cc_final: 0.7972 (p90) REVERT: 2B 408 MET cc_start: 0.8585 (OUTLIER) cc_final: 0.8247 (mtm) REVERT: 2C 52 LYS cc_start: 0.6618 (tptp) cc_final: 0.6372 (tptp) REVERT: 2C 92 MET cc_start: 0.3024 (tpt) cc_final: 0.2257 (tpt) REVERT: 3A 10 SER cc_start: 0.8705 (OUTLIER) cc_final: 0.8276 (p) REVERT: 3A 16 ASN cc_start: 0.8464 (m-40) cc_final: 0.8221 (m-40) REVERT: 3A 32 ILE cc_start: 0.8739 (mm) cc_final: 0.8353 (mm) REVERT: 3A 78 ILE cc_start: 0.7901 (OUTLIER) cc_final: 0.7624 (mt) REVERT: 3A 385 ARG cc_start: 0.8828 (mtt180) cc_final: 0.8185 (ptt90) REVERT: 3A 392 LYS cc_start: 0.8239 (mtpp) cc_final: 0.7840 (tttt) REVERT: 3B 93 ARG cc_start: 0.8380 (mtp85) cc_final: 0.7973 (mtm-85) REVERT: 3B 102 TRP cc_start: 0.8051 (t60) cc_final: 0.7744 (t60) REVERT: 3B 118 MET cc_start: 0.8207 (mmm) cc_final: 0.7986 (mmm) REVERT: 3B 171 VAL cc_start: 0.9326 (t) cc_final: 0.9078 (p) REVERT: 3B 267 THR cc_start: 0.8877 (m) cc_final: 0.8456 (p) REVERT: 3B 291 ARG cc_start: 0.9050 (mtt90) cc_final: 0.8797 (mtp-110) REVERT: 3B 390 ASP cc_start: 0.8333 (m-30) cc_final: 0.7973 (t0) REVERT: 3C 3 THR cc_start: 0.1646 (OUTLIER) cc_final: 0.1340 (m) REVERT: 3C 40 LEU cc_start: 0.4752 (OUTLIER) cc_final: 0.4371 (tp) REVERT: 4A 16 ASN cc_start: 0.7902 (m-40) cc_final: 0.7359 (m-40) REVERT: 4A 56 LEU cc_start: 0.8573 (tp) cc_final: 0.8266 (tt) REVERT: 4A 231 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8757 (mm) REVERT: 4A 251 THR cc_start: 0.8988 (m) cc_final: 0.8558 (p) REVERT: 4A 253 GLU cc_start: 0.6998 (mt-10) cc_final: 0.6639 (mt-10) REVERT: 4A 349 TRP cc_start: 0.6454 (t-100) cc_final: 0.6025 (t-100) REVERT: 4A 360 GLU cc_start: 0.8340 (OUTLIER) cc_final: 0.7962 (pp20) REVERT: 4A 361 GLN cc_start: 0.9059 (tp40) cc_final: 0.8631 (mm110) REVERT: 4B 118 MET cc_start: 0.8081 (mmm) cc_final: 0.7706 (mtm) REVERT: 4B 122 ASP cc_start: 0.7727 (m-30) cc_final: 0.7412 (m-30) REVERT: 4B 126 GLU cc_start: 0.8030 (mm-30) cc_final: 0.7417 (mt-10) REVERT: 4B 288 ASP cc_start: 0.7877 (p0) cc_final: 0.7470 (m-30) REVERT: 4B 407 MET cc_start: 0.7683 (ttt) cc_final: 0.7365 (tpp) REVERT: 4B 410 LYS cc_start: 0.8576 (tmtp) cc_final: 0.8213 (ttmm) REVERT: 4C 17 GLU cc_start: 0.5904 (mm-30) cc_final: 0.4993 (tt0) REVERT: 4C 143 GLU cc_start: 0.5392 (OUTLIER) cc_final: 0.4412 (mt-10) REVERT: 4C 174 MET cc_start: -0.0231 (OUTLIER) cc_final: -0.0658 (ptm) REVERT: 4C 198 MET cc_start: 0.2231 (tpt) cc_final: -0.0794 (ptm) REVERT: 5A 38 GLN cc_start: 0.8449 (pt0) cc_final: 0.7805 (mm-40) REVERT: 5A 98 THR cc_start: 0.8548 (m) cc_final: 0.8333 (p) REVERT: 5A 161 GLU cc_start: 0.8624 (tt0) cc_final: 0.8310 (tm-30) REVERT: 5A 162 LYS cc_start: 0.8780 (tttt) cc_final: 0.8428 (tptp) REVERT: 5A 360 GLU cc_start: 0.8797 (pp20) cc_final: 0.8414 (tm-30) REVERT: 5B 2 ARG cc_start: 0.3085 (ptp-170) cc_final: 0.1545 (mpt180) REVERT: 5B 32 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7395 (tp30) REVERT: 5B 118 MET cc_start: 0.8617 (mmt) cc_final: 0.8187 (mmm) REVERT: 5B 122 ASP cc_start: 0.8772 (t0) cc_final: 0.8414 (t0) REVERT: 5B 232 ILE cc_start: 0.9419 (mt) cc_final: 0.9091 (mp) REVERT: 5B 300 THR cc_start: 0.8899 (OUTLIER) cc_final: 0.8477 (p) REVERT: 5B 307 GLN cc_start: 0.8393 (tt0) cc_final: 0.8156 (tt0) REVERT: 5C 198 MET cc_start: -0.1902 (ttt) cc_final: -0.2187 (ttp) REVERT: 5C 237 MET cc_start: 0.0960 (mmp) cc_final: 0.0203 (mmt) REVERT: 6A 24 LYS cc_start: 0.8793 (tppt) cc_final: 0.8442 (ttpp) REVERT: 6A 99 GLU cc_start: 0.8981 (mt-10) cc_final: 0.8769 (mp0) REVERT: 6A 121 MET cc_start: 0.8603 (mmt) cc_final: 0.8232 (mmm) REVERT: 6A 198 ARG cc_start: 0.8827 (ttp80) cc_final: 0.8609 (mmt180) REVERT: 6A 253 GLU cc_start: 0.8835 (OUTLIER) cc_final: 0.8328 (tt0) REVERT: 6A 258 GLU cc_start: 0.8645 (tt0) cc_final: 0.8238 (mt-10) REVERT: 6A 349 TRP cc_start: 0.7347 (OUTLIER) cc_final: 0.6526 (t-100) REVERT: 6A 366 HIS cc_start: 0.9021 (m90) cc_final: 0.8789 (m-70) REVERT: 6A 421 GLN cc_start: 0.8285 (tp-100) cc_final: 0.7806 (tp40) REVERT: 6A 425 GLN cc_start: 0.8180 (pt0) cc_final: 0.7692 (mm110) REVERT: 6B 37 LYS cc_start: 0.8316 (tttt) cc_final: 0.8090 (ttpp) REVERT: 6B 49 GLU cc_start: 0.8908 (mt-10) cc_final: 0.8683 (pt0) REVERT: 6B 109 GLU cc_start: 0.8718 (tp30) cc_final: 0.8039 (mt-10) REVERT: 6B 151 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.8477 (tt) REVERT: 6B 154 GLU cc_start: 0.8943 (OUTLIER) cc_final: 0.8730 (mp0) REVERT: 6B 158 GLN cc_start: 0.8235 (mt0) cc_final: 0.7911 (mm-40) REVERT: 6B 252 GLU cc_start: 0.6979 (mt-10) cc_final: 0.6225 (mm-30) REVERT: 6B 343 MET cc_start: 0.8122 (OUTLIER) cc_final: 0.7856 (mmm) REVERT: 6B 359 GLU cc_start: 0.8057 (tp30) cc_final: 0.7801 (mt-10) REVERT: 7A 74 GLU cc_start: 0.8498 (tt0) cc_final: 0.7927 (pt0) REVERT: 7A 187 TYR cc_start: 0.8142 (m-80) cc_final: 0.7819 (m-80) REVERT: 7A 230 ASN cc_start: 0.8825 (m-40) cc_final: 0.8515 (m-40) REVERT: 7A 293 GLU cc_start: 0.9033 (tt0) cc_final: 0.8532 (mp0) REVERT: 7A 324 ARG cc_start: 0.8750 (ttt-90) cc_final: 0.8343 (ttt90) REVERT: 7A 381 ARG cc_start: 0.7453 (OUTLIER) cc_final: 0.7113 (ttm-80) REVERT: 7A 387 CYS cc_start: 0.8200 (m) cc_final: 0.7671 (m) REVERT: 7A 428 GLN cc_start: 0.8359 (tt0) cc_final: 0.7976 (mt0) REVERT: 7B 26 ARG cc_start: 0.8720 (mtp-110) cc_final: 0.8515 (mtp-110) REVERT: 7B 46 SER cc_start: 0.5105 (OUTLIER) cc_final: 0.4886 (t) REVERT: 7B 66 LEU cc_start: 0.9279 (OUTLIER) cc_final: 0.9028 (mm) REVERT: 7B 68 ASP cc_start: 0.8988 (t70) cc_final: 0.8696 (t0) REVERT: 7B 70 GLU cc_start: 0.7998 (mt-10) cc_final: 0.7658 (pm20) REVERT: 7B 112 LYS cc_start: 0.8815 (mttm) cc_final: 0.8569 (ttmm) REVERT: 7B 158 GLN cc_start: 0.8859 (tp40) cc_final: 0.8652 (tt0) REVERT: 7B 226 ASN cc_start: 0.8733 (m-40) cc_final: 0.8481 (m-40) REVERT: 7B 292 GLU cc_start: 0.7719 (tp30) cc_final: 0.7499 (tp30) REVERT: 8A 36 THR cc_start: 0.8296 (p) cc_final: 0.7966 (t) REVERT: 8A 74 GLU cc_start: 0.8534 (mp0) cc_final: 0.7928 (pt0) REVERT: 8A 82 LYS cc_start: 0.8052 (mttt) cc_final: 0.7583 (pttp) REVERT: 8A 213 ASP cc_start: 0.9250 (t0) cc_final: 0.9000 (t0) REVERT: 8A 251 THR cc_start: 0.9219 (m) cc_final: 0.8506 (p) REVERT: 8A 337 LEU cc_start: 0.7540 (OUTLIER) cc_final: 0.7335 (mp) REVERT: 8A 397 LYS cc_start: 0.7843 (OUTLIER) cc_final: 0.7616 (tptm) REVERT: 8B 178 ASP cc_start: 0.7989 (t0) cc_final: 0.7594 (m-30) REVERT: 8B 252 GLU cc_start: 0.6406 (mt-10) cc_final: 0.5270 (mm-30) REVERT: 8B 291 ARG cc_start: 0.8418 (tpt170) cc_final: 0.7820 (mtt90) REVERT: 8B 343 MET cc_start: 0.7106 (mmm) cc_final: 0.6885 (tpp) REVERT: 8B 388 MET cc_start: 0.6774 (mtt) cc_final: 0.6445 (mtt) REVERT: 8C 37 ILE cc_start: 0.4856 (OUTLIER) cc_final: 0.4253 (tp) REVERT: 8C 228 ASP cc_start: 0.4221 (m-30) cc_final: 0.3956 (m-30) outliers start: 325 outliers final: 209 residues processed: 1466 average time/residue: 0.6515 time to fit residues: 1667.7894 Evaluate side-chains 1357 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1123 time to evaluate : 5.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 10 SER Chi-restraints excluded: chain 1A residue 56 LEU Chi-restraints excluded: chain 1A residue 69 ILE Chi-restraints excluded: chain 1A residue 73 LEU Chi-restraints excluded: chain 1A residue 95 ILE Chi-restraints excluded: chain 1A residue 199 SER Chi-restraints excluded: chain 1A residue 216 HIS Chi-restraints excluded: chain 1A residue 231 LEU Chi-restraints excluded: chain 1A residue 234 THR Chi-restraints excluded: chain 1A residue 244 MET Chi-restraints excluded: chain 1A residue 255 THR Chi-restraints excluded: chain 1A residue 344 LEU Chi-restraints excluded: chain 1A residue 350 ILE Chi-restraints excluded: chain 1A residue 359 VAL Chi-restraints excluded: chain 1A residue 373 LEU Chi-restraints excluded: chain 1B residue 67 VAL Chi-restraints excluded: chain 1B residue 85 LEU Chi-restraints excluded: chain 1B residue 92 VAL Chi-restraints excluded: chain 1B residue 95 ILE Chi-restraints excluded: chain 1B residue 107 ASN Chi-restraints excluded: chain 1B residue 132 GLN Chi-restraints excluded: chain 1B residue 173 SER Chi-restraints excluded: chain 1B residue 181 VAL Chi-restraints excluded: chain 1B residue 251 SER Chi-restraints excluded: chain 1B residue 364 SER Chi-restraints excluded: chain 1C residue 36 GLN Chi-restraints excluded: chain 1C residue 49 ASP Chi-restraints excluded: chain 1C residue 73 ASP Chi-restraints excluded: chain 1C residue 84 HIS Chi-restraints excluded: chain 2A residue 35 LEU Chi-restraints excluded: chain 2A residue 69 ILE Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 110 LEU Chi-restraints excluded: chain 2A residue 205 ILE Chi-restraints excluded: chain 2A residue 234 THR Chi-restraints excluded: chain 2A residue 243 SER Chi-restraints excluded: chain 2A residue 251 THR Chi-restraints excluded: chain 2A residue 255 THR Chi-restraints excluded: chain 2A residue 349 TRP Chi-restraints excluded: chain 2A residue 352 THR Chi-restraints excluded: chain 2B residue 49 GLU Chi-restraints excluded: chain 2B residue 65 VAL Chi-restraints excluded: chain 2B residue 67 VAL Chi-restraints excluded: chain 2B residue 73 VAL Chi-restraints excluded: chain 2B residue 92 VAL Chi-restraints excluded: chain 2B residue 95 ILE Chi-restraints excluded: chain 2B residue 117 ILE Chi-restraints excluded: chain 2B residue 194 LEU Chi-restraints excluded: chain 2B residue 250 LEU Chi-restraints excluded: chain 2B residue 255 THR Chi-restraints excluded: chain 2B residue 381 LEU Chi-restraints excluded: chain 2B residue 408 MET Chi-restraints excluded: chain 2B residue 410 LYS Chi-restraints excluded: chain 2C residue 39 VAL Chi-restraints excluded: chain 3A residue 6 THR Chi-restraints excluded: chain 3A residue 10 SER Chi-restraints excluded: chain 3A residue 35 LEU Chi-restraints excluded: chain 3A residue 71 VAL Chi-restraints excluded: chain 3A residue 78 ILE Chi-restraints excluded: chain 3A residue 95 ILE Chi-restraints excluded: chain 3A residue 110 LEU Chi-restraints excluded: chain 3A residue 137 ILE Chi-restraints excluded: chain 3A residue 140 LEU Chi-restraints excluded: chain 3A residue 174 LEU Chi-restraints excluded: chain 3A residue 183 VAL Chi-restraints excluded: chain 3A residue 240 ILE Chi-restraints excluded: chain 3A residue 250 LEU Chi-restraints excluded: chain 3A residue 312 MET Chi-restraints excluded: chain 3A residue 347 THR Chi-restraints excluded: chain 3A residue 349 TRP Chi-restraints excluded: chain 3A residue 350 ILE Chi-restraints excluded: chain 3A residue 365 SER Chi-restraints excluded: chain 3B residue 9 VAL Chi-restraints excluded: chain 3B residue 55 VAL Chi-restraints excluded: chain 3B residue 67 VAL Chi-restraints excluded: chain 3B residue 85 LEU Chi-restraints excluded: chain 3B residue 95 ILE Chi-restraints excluded: chain 3B residue 121 ILE Chi-restraints excluded: chain 3B residue 173 SER Chi-restraints excluded: chain 3B residue 326 VAL Chi-restraints excluded: chain 3B residue 382 ILE Chi-restraints excluded: chain 3C residue 3 THR Chi-restraints excluded: chain 3C residue 40 LEU Chi-restraints excluded: chain 3C residue 237 MET Chi-restraints excluded: chain 4A residue 3 VAL Chi-restraints excluded: chain 4A residue 51 SER Chi-restraints excluded: chain 4A residue 69 ILE Chi-restraints excluded: chain 4A residue 77 VAL Chi-restraints excluded: chain 4A residue 110 LEU Chi-restraints excluded: chain 4A residue 124 LEU Chi-restraints excluded: chain 4A residue 143 ILE Chi-restraints excluded: chain 4A residue 183 VAL Chi-restraints excluded: chain 4A residue 193 LEU Chi-restraints excluded: chain 4A residue 231 LEU Chi-restraints excluded: chain 4A residue 234 THR Chi-restraints excluded: chain 4A residue 256 LEU Chi-restraints excluded: chain 4A residue 257 ARG Chi-restraints excluded: chain 4A residue 268 SER Chi-restraints excluded: chain 4A residue 321 VAL Chi-restraints excluded: chain 4A residue 360 GLU Chi-restraints excluded: chain 4B residue 9 VAL Chi-restraints excluded: chain 4B residue 67 VAL Chi-restraints excluded: chain 4B residue 73 VAL Chi-restraints excluded: chain 4B residue 91 ILE Chi-restraints excluded: chain 4B residue 95 ILE Chi-restraints excluded: chain 4B residue 135 LEU Chi-restraints excluded: chain 4B residue 326 VAL Chi-restraints excluded: chain 4B residue 382 ILE Chi-restraints excluded: chain 4C residue 143 GLU Chi-restraints excluded: chain 4C residue 174 MET Chi-restraints excluded: chain 4C residue 228 ASP Chi-restraints excluded: chain 4C residue 237 MET Chi-restraints excluded: chain 5A residue 56 LEU Chi-restraints excluded: chain 5A residue 69 ILE Chi-restraints excluded: chain 5A residue 84 THR Chi-restraints excluded: chain 5A residue 122 SER Chi-restraints excluded: chain 5A residue 141 HIS Chi-restraints excluded: chain 5A residue 199 SER Chi-restraints excluded: chain 5A residue 205 ILE Chi-restraints excluded: chain 5A residue 211 LEU Chi-restraints excluded: chain 5A residue 220 ASN Chi-restraints excluded: chain 5A residue 234 THR Chi-restraints excluded: chain 5A residue 289 GLU Chi-restraints excluded: chain 5A residue 349 TRP Chi-restraints excluded: chain 5B residue 8 HIS Chi-restraints excluded: chain 5B residue 25 LEU Chi-restraints excluded: chain 5B residue 68 ASP Chi-restraints excluded: chain 5B residue 73 VAL Chi-restraints excluded: chain 5B residue 117 ILE Chi-restraints excluded: chain 5B residue 119 ASN Chi-restraints excluded: chain 5B residue 128 THR Chi-restraints excluded: chain 5B residue 135 LEU Chi-restraints excluded: chain 5B residue 166 PHE Chi-restraints excluded: chain 5B residue 167 THR Chi-restraints excluded: chain 5B residue 171 VAL Chi-restraints excluded: chain 5B residue 209 PHE Chi-restraints excluded: chain 5B residue 255 THR Chi-restraints excluded: chain 5B residue 300 THR Chi-restraints excluded: chain 5B residue 400 ASN Chi-restraints excluded: chain 5C residue 59 GLU Chi-restraints excluded: chain 5C residue 112 GLU Chi-restraints excluded: chain 5C residue 115 ASP Chi-restraints excluded: chain 5C residue 124 LEU Chi-restraints excluded: chain 5C residue 174 MET Chi-restraints excluded: chain 6A residue 3 VAL Chi-restraints excluded: chain 6A residue 6 THR Chi-restraints excluded: chain 6A residue 10 SER Chi-restraints excluded: chain 6A residue 35 LEU Chi-restraints excluded: chain 6A residue 38 GLN Chi-restraints excluded: chain 6A residue 95 ILE Chi-restraints excluded: chain 6A residue 122 SER Chi-restraints excluded: chain 6A residue 140 LEU Chi-restraints excluded: chain 6A residue 147 THR Chi-restraints excluded: chain 6A residue 171 CYS Chi-restraints excluded: chain 6A residue 176 SER Chi-restraints excluded: chain 6A residue 181 SER Chi-restraints excluded: chain 6A residue 226 VAL Chi-restraints excluded: chain 6A residue 227 ASP Chi-restraints excluded: chain 6A residue 253 GLU Chi-restraints excluded: chain 6A residue 256 LEU Chi-restraints excluded: chain 6A residue 305 VAL Chi-restraints excluded: chain 6A residue 349 TRP Chi-restraints excluded: chain 6B residue 92 VAL Chi-restraints excluded: chain 6B residue 95 ILE Chi-restraints excluded: chain 6B residue 128 THR Chi-restraints excluded: chain 6B residue 137 THR Chi-restraints excluded: chain 6B residue 151 LEU Chi-restraints excluded: chain 6B residue 154 GLU Chi-restraints excluded: chain 6B residue 194 LEU Chi-restraints excluded: chain 6B residue 201 VAL Chi-restraints excluded: chain 6B residue 343 MET Chi-restraints excluded: chain 6C residue 3 THR Chi-restraints excluded: chain 6C residue 15 SER Chi-restraints excluded: chain 6C residue 61 LEU Chi-restraints excluded: chain 6C residue 169 LEU Chi-restraints excluded: chain 6C residue 198 MET Chi-restraints excluded: chain 7A residue 3 VAL Chi-restraints excluded: chain 7A residue 65 VAL Chi-restraints excluded: chain 7A residue 71 VAL Chi-restraints excluded: chain 7A residue 138 ILE Chi-restraints excluded: chain 7A residue 147 THR Chi-restraints excluded: chain 7A residue 196 LEU Chi-restraints excluded: chain 7A residue 221 ILE Chi-restraints excluded: chain 7A residue 234 THR Chi-restraints excluded: chain 7A residue 260 LEU Chi-restraints excluded: chain 7A residue 347 THR Chi-restraints excluded: chain 7A residue 348 TYR Chi-restraints excluded: chain 7A residue 349 TRP Chi-restraints excluded: chain 7A residue 381 ARG Chi-restraints excluded: chain 7A residue 391 ASP Chi-restraints excluded: chain 7B residue 9 VAL Chi-restraints excluded: chain 7B residue 46 SER Chi-restraints excluded: chain 7B residue 53 HIS Chi-restraints excluded: chain 7B residue 66 LEU Chi-restraints excluded: chain 7B residue 82 MET Chi-restraints excluded: chain 7B residue 92 VAL Chi-restraints excluded: chain 7B residue 95 ILE Chi-restraints excluded: chain 7B residue 108 VAL Chi-restraints excluded: chain 7B residue 193 ILE Chi-restraints excluded: chain 7B residue 228 ILE Chi-restraints excluded: chain 7B residue 250 LEU Chi-restraints excluded: chain 7B residue 326 VAL Chi-restraints excluded: chain 7B residue 408 MET Chi-restraints excluded: chain 7C residue 17 GLU Chi-restraints excluded: chain 7C residue 63 ARG Chi-restraints excluded: chain 8A residue 5 ASN Chi-restraints excluded: chain 8A residue 95 ILE Chi-restraints excluded: chain 8A residue 110 LEU Chi-restraints excluded: chain 8A residue 147 THR Chi-restraints excluded: chain 8A residue 159 LEU Chi-restraints excluded: chain 8A residue 168 VAL Chi-restraints excluded: chain 8A residue 187 TYR Chi-restraints excluded: chain 8A residue 195 THR Chi-restraints excluded: chain 8A residue 225 THR Chi-restraints excluded: chain 8A residue 234 THR Chi-restraints excluded: chain 8A residue 273 MET Chi-restraints excluded: chain 8A residue 337 LEU Chi-restraints excluded: chain 8A residue 349 TRP Chi-restraints excluded: chain 8A residue 397 LYS Chi-restraints excluded: chain 8A residue 408 MET Chi-restraints excluded: chain 8B residue 7 ILE Chi-restraints excluded: chain 8B residue 50 VAL Chi-restraints excluded: chain 8B residue 61 VAL Chi-restraints excluded: chain 8B residue 70 GLU Chi-restraints excluded: chain 8B residue 92 VAL Chi-restraints excluded: chain 8B residue 95 ILE Chi-restraints excluded: chain 8B residue 156 LEU Chi-restraints excluded: chain 8B residue 175 LEU Chi-restraints excluded: chain 8B residue 232 ILE Chi-restraints excluded: chain 8B residue 314 SER Chi-restraints excluded: chain 8B residue 418 LEU Chi-restraints excluded: chain 8C residue 3 THR Chi-restraints excluded: chain 8C residue 37 ILE Chi-restraints excluded: chain 8C residue 54 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 798 optimal weight: 0.8980 chunk 93 optimal weight: 8.9990 chunk 471 optimal weight: 2.9990 chunk 604 optimal weight: 10.0000 chunk 468 optimal weight: 1.9990 chunk 697 optimal weight: 5.9990 chunk 462 optimal weight: 7.9990 chunk 825 optimal weight: 10.0000 chunk 516 optimal weight: 20.0000 chunk 503 optimal weight: 5.9990 chunk 380 optimal weight: 0.7980 overall best weight: 2.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1A 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2A 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2A 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2B 371 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2C 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 116 GLN ** 3B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 392 HIS 3B 414 GLN 3C 183 HIS ** 4A 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 376 ASN 4B 11 GLN 4B 116 GLN ** 5A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 11 GLN 5B 116 GLN ** 5B 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 205 ASN ** 5B 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6A 220 ASN 6A 414 ASN ** 6B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6C 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7B 53 HIS ** 7B 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7B 205 ASN ** 8A 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8A 141 HIS ** 8B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 116 GLN ** 8B 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 256 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6950 moved from start: 0.8750 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 68720 Z= 0.281 Angle : 0.710 11.081 93120 Z= 0.352 Chirality : 0.045 0.354 10408 Planarity : 0.005 0.115 12096 Dihedral : 7.446 179.802 9571 Min Nonbonded Distance : 2.368 Molprobity Statistics. All-atom Clashscore : 17.22 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.40 % Favored : 94.58 % Rotamer: Outliers : 3.97 % Allowed : 21.57 % Favored : 74.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.10 % Twisted Proline : 2.19 % Twisted General : 0.18 % 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: -1.12 (0.09), residues: 8568 helix: 0.40 (0.08), residues: 4608 sheet: -2.43 (0.17), residues: 872 loop : -1.91 (0.11), residues: 3088 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP8A 349 HIS 0.015 0.001 HIS7B 53 PHE 0.028 0.002 PHE8A 212 TYR 0.035 0.002 TYR3A 323 ARG 0.024 0.001 ARG5A 217 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1480 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 280 poor density : 1200 time to evaluate : 5.776 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 79 ASP cc_start: 0.8671 (m-30) cc_final: 0.8214 (t0) REVERT: 1A 99 GLU cc_start: 0.8753 (mt-10) cc_final: 0.8501 (mm-30) REVERT: 1A 110 LEU cc_start: 0.8780 (OUTLIER) cc_final: 0.8545 (pp) REVERT: 1A 207 ASP cc_start: 0.8707 (t0) cc_final: 0.8361 (m-30) REVERT: 1A 313 GLU cc_start: 0.9310 (mt-10) cc_final: 0.8973 (tp30) REVERT: 1A 342 GLU cc_start: 0.9083 (tp30) cc_final: 0.8797 (mp0) REVERT: 1A 344 LEU cc_start: 0.8011 (OUTLIER) cc_final: 0.7649 (mt) REVERT: 1A 410 GLU cc_start: 0.8321 (mt-10) cc_final: 0.7773 (tm-30) REVERT: 1A 423 LEU cc_start: 0.8056 (tp) cc_final: 0.7825 (tt) REVERT: 1B 67 VAL cc_start: 0.9051 (OUTLIER) cc_final: 0.8738 (t) REVERT: 1B 68 ASP cc_start: 0.8130 (t0) cc_final: 0.7925 (t0) REVERT: 1B 70 GLU cc_start: 0.8606 (mm-30) cc_final: 0.8003 (pm20) REVERT: 1B 111 GLU cc_start: 0.8681 (mm-30) cc_final: 0.8397 (pm20) REVERT: 1B 215 LYS cc_start: 0.7865 (ttmt) cc_final: 0.7295 (tppt) REVERT: 1B 240 LEU cc_start: 0.9108 (tp) cc_final: 0.8907 (tp) REVERT: 1B 338 ASN cc_start: 0.8397 (t0) cc_final: 0.8121 (t0) REVERT: 1C 18 GLU cc_start: 0.5609 (mm-30) cc_final: 0.5395 (mm-30) REVERT: 1C 29 ARG cc_start: 0.7231 (ttm170) cc_final: 0.6833 (tpt-90) REVERT: 1C 36 GLN cc_start: 0.6767 (OUTLIER) cc_final: 0.5437 (pt0) REVERT: 1C 59 GLU cc_start: 0.7701 (tm-30) cc_final: 0.5831 (tt0) REVERT: 2A 80 ASN cc_start: 0.8912 (t0) cc_final: 0.8500 (t0) REVERT: 2A 119 GLU cc_start: 0.8373 (tt0) cc_final: 0.7852 (tp30) REVERT: 2A 161 GLU cc_start: 0.8530 (tm-30) cc_final: 0.8196 (mt-10) REVERT: 2A 258 GLU cc_start: 0.8420 (tt0) cc_final: 0.7940 (mt-10) REVERT: 2A 293 GLU cc_start: 0.9398 (tt0) cc_final: 0.8762 (mm-30) REVERT: 2A 310 SER cc_start: 0.7774 (m) cc_final: 0.7368 (p) REVERT: 2A 313 GLU cc_start: 0.8810 (mt-10) cc_final: 0.8256 (tp30) REVERT: 2A 381 ARG cc_start: 0.8313 (mpt90) cc_final: 0.7916 (mtm180) REVERT: 2B 252 GLU cc_start: 0.8129 (mt-10) cc_final: 0.7732 (mt-10) REVERT: 2B 342 TYR cc_start: 0.8447 (p90) cc_final: 0.8149 (p90) REVERT: 2C 52 LYS cc_start: 0.6499 (tptp) cc_final: 0.6262 (tptp) REVERT: 2C 92 MET cc_start: 0.2899 (tpt) cc_final: 0.2176 (tpt) REVERT: 3A 10 SER cc_start: 0.8704 (OUTLIER) cc_final: 0.8253 (p) REVERT: 3A 16 ASN cc_start: 0.8444 (m-40) cc_final: 0.8223 (m-40) REVERT: 3A 32 ILE cc_start: 0.8667 (mm) cc_final: 0.8380 (mm) REVERT: 3A 78 ILE cc_start: 0.7836 (OUTLIER) cc_final: 0.7622 (mt) REVERT: 3A 293 GLU cc_start: 0.9136 (mp0) cc_final: 0.8863 (mp0) REVERT: 3A 385 ARG cc_start: 0.8819 (mtt180) cc_final: 0.8220 (ptt90) REVERT: 3A 392 LYS cc_start: 0.8241 (mtpp) cc_final: 0.7867 (tttt) REVERT: 3B 93 ARG cc_start: 0.8389 (mtp85) cc_final: 0.7833 (mtm-85) REVERT: 3B 100 ASN cc_start: 0.9134 (t0) cc_final: 0.8632 (t0) REVERT: 3B 102 TRP cc_start: 0.7926 (t60) cc_final: 0.7614 (t60) REVERT: 3B 171 VAL cc_start: 0.9341 (t) cc_final: 0.9086 (p) REVERT: 3B 267 THR cc_start: 0.8834 (m) cc_final: 0.8486 (p) REVERT: 3B 291 ARG cc_start: 0.9035 (mtt90) cc_final: 0.8780 (mtp-110) REVERT: 3B 390 ASP cc_start: 0.8413 (m-30) cc_final: 0.8046 (t0) REVERT: 3C 3 THR cc_start: 0.1519 (OUTLIER) cc_final: 0.1024 (m) REVERT: 3C 40 LEU cc_start: 0.4652 (OUTLIER) cc_final: 0.4308 (tt) REVERT: 3C 54 GLU cc_start: 0.6610 (pp20) cc_final: 0.5524 (pt0) REVERT: 3C 166 LEU cc_start: 0.1782 (OUTLIER) cc_final: 0.1575 (tp) REVERT: 3C 237 MET cc_start: 0.2063 (OUTLIER) cc_final: 0.1497 (ppp) REVERT: 4A 16 ASN cc_start: 0.7871 (m-40) cc_final: 0.7369 (m-40) REVERT: 4A 56 LEU cc_start: 0.8563 (tp) cc_final: 0.8272 (tt) REVERT: 4A 251 THR cc_start: 0.8969 (m) cc_final: 0.8585 (p) REVERT: 4A 253 GLU cc_start: 0.6988 (mt-10) cc_final: 0.6621 (mt-10) REVERT: 4A 349 TRP cc_start: 0.6427 (t-100) cc_final: 0.6195 (t-100) REVERT: 4A 360 GLU cc_start: 0.8317 (OUTLIER) cc_final: 0.7865 (pp20) REVERT: 4A 361 GLN cc_start: 0.9052 (tp40) cc_final: 0.8572 (mm110) REVERT: 4B 118 MET cc_start: 0.8070 (mmm) cc_final: 0.7692 (mtm) REVERT: 4B 122 ASP cc_start: 0.7636 (m-30) cc_final: 0.7306 (m-30) REVERT: 4B 126 GLU cc_start: 0.8036 (mm-30) cc_final: 0.7463 (mt-10) REVERT: 4B 288 ASP cc_start: 0.7875 (p0) cc_final: 0.7408 (m-30) REVERT: 4B 407 MET cc_start: 0.7619 (ttt) cc_final: 0.7137 (tpp) REVERT: 4B 410 LYS cc_start: 0.8567 (tmtp) cc_final: 0.8200 (ttmm) REVERT: 4C 17 GLU cc_start: 0.5797 (mm-30) cc_final: 0.5009 (tt0) REVERT: 4C 143 GLU cc_start: 0.5616 (OUTLIER) cc_final: 0.4296 (mt-10) REVERT: 4C 174 MET cc_start: -0.0266 (OUTLIER) cc_final: -0.0768 (ptm) REVERT: 4C 198 MET cc_start: 0.2098 (tpt) cc_final: -0.0510 (ptm) REVERT: 5A 38 GLN cc_start: 0.8488 (pt0) cc_final: 0.7868 (mm-40) REVERT: 5A 74 GLU cc_start: 0.8121 (tt0) cc_final: 0.7833 (pt0) REVERT: 5A 98 THR cc_start: 0.8633 (m) cc_final: 0.8398 (p) REVERT: 5A 115 GLU cc_start: 0.8905 (tm-30) cc_final: 0.8695 (tm-30) REVERT: 5A 161 GLU cc_start: 0.8625 (tt0) cc_final: 0.8335 (tm-30) REVERT: 5A 189 THR cc_start: 0.9075 (m) cc_final: 0.8685 (p) REVERT: 5A 360 GLU cc_start: 0.8795 (pp20) cc_final: 0.8386 (tm-30) REVERT: 5B 2 ARG cc_start: 0.2621 (ptp-170) cc_final: 0.1263 (mpt180) REVERT: 5B 106 TYR cc_start: 0.7868 (t80) cc_final: 0.7622 (t80) REVERT: 5B 109 GLU cc_start: 0.8445 (mm-30) cc_final: 0.8226 (mt-10) REVERT: 5B 118 MET cc_start: 0.8706 (OUTLIER) cc_final: 0.8140 (mmm) REVERT: 5B 232 ILE cc_start: 0.9412 (mt) cc_final: 0.9084 (mp) REVERT: 5B 300 THR cc_start: 0.8915 (OUTLIER) cc_final: 0.8494 (p) REVERT: 5B 307 GLN cc_start: 0.8425 (tt0) cc_final: 0.8163 (tt0) REVERT: 5B 310 TYR cc_start: 0.8807 (OUTLIER) cc_final: 0.8193 (m-10) REVERT: 5B 382 ILE cc_start: 0.8798 (mm) cc_final: 0.8402 (tp) REVERT: 5B 408 MET cc_start: 0.8365 (mtp) cc_final: 0.8163 (mtp) REVERT: 5C 18 GLU cc_start: 0.5365 (mp0) cc_final: 0.4483 (mm-30) REVERT: 5C 198 MET cc_start: -0.1681 (ttt) cc_final: -0.1884 (ttp) REVERT: 5C 237 MET cc_start: 0.0991 (mmp) cc_final: 0.0229 (mmt) REVERT: 6A 24 LYS cc_start: 0.8792 (tppt) cc_final: 0.8405 (ttpp) REVERT: 6A 121 MET cc_start: 0.8685 (mmt) cc_final: 0.8302 (mmm) REVERT: 6A 220 ASN cc_start: 0.8854 (m110) cc_final: 0.8263 (p0) REVERT: 6A 253 GLU cc_start: 0.8601 (OUTLIER) cc_final: 0.8221 (tt0) REVERT: 6A 349 TRP cc_start: 0.7434 (OUTLIER) cc_final: 0.6466 (t-100) REVERT: 6A 421 GLN cc_start: 0.8347 (tp-100) cc_final: 0.7869 (tp40) REVERT: 6A 423 LEU cc_start: 0.8672 (tt) cc_final: 0.8402 (tt) REVERT: 6A 425 GLN cc_start: 0.8192 (pt0) cc_final: 0.7705 (mm110) REVERT: 6B 2 ARG cc_start: 0.6820 (mtm110) cc_final: 0.5692 (mtt90) REVERT: 6B 37 LYS cc_start: 0.8307 (tttt) cc_final: 0.8061 (ttpp) REVERT: 6B 49 GLU cc_start: 0.8816 (mt-10) cc_final: 0.8568 (pt0) REVERT: 6B 84 GLN cc_start: 0.8661 (mm110) cc_final: 0.8430 (mp10) REVERT: 6B 109 GLU cc_start: 0.8690 (tp30) cc_final: 0.8106 (mt-10) REVERT: 6B 151 LEU cc_start: 0.8764 (OUTLIER) cc_final: 0.8549 (tt) REVERT: 6B 158 GLN cc_start: 0.8358 (mt0) cc_final: 0.8013 (mm-40) REVERT: 6B 252 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6380 (mm-30) REVERT: 6B 300 THR cc_start: 0.8380 (m) cc_final: 0.7897 (p) REVERT: 6B 359 GLU cc_start: 0.8039 (tp30) cc_final: 0.7826 (mt-10) REVERT: 6B 408 MET cc_start: 0.8562 (mtt) cc_final: 0.8338 (mtt) REVERT: 7A 74 GLU cc_start: 0.8298 (tt0) cc_final: 0.7825 (mt-10) REVERT: 7A 204 LEU cc_start: 0.9281 (tp) cc_final: 0.9059 (tp) REVERT: 7A 230 ASN cc_start: 0.8786 (m-40) cc_final: 0.8364 (m-40) REVERT: 7A 293 GLU cc_start: 0.9049 (tt0) cc_final: 0.8746 (tm-30) REVERT: 7A 324 ARG cc_start: 0.8646 (ttt-90) cc_final: 0.8015 (ttp80) REVERT: 7A 381 ARG cc_start: 0.7533 (mpt90) cc_final: 0.7164 (ttm-80) REVERT: 7A 387 CYS cc_start: 0.8636 (m) cc_final: 0.8168 (m) REVERT: 7A 388 HIS cc_start: 0.8715 (m-70) cc_final: 0.8474 (m-70) REVERT: 7A 428 GLN cc_start: 0.8364 (tt0) cc_final: 0.7970 (mt0) REVERT: 7B 26 ARG cc_start: 0.8770 (mtp-110) cc_final: 0.8545 (mtp-110) REVERT: 7B 54 LYS cc_start: 0.7875 (ttpt) cc_final: 0.7642 (ttpt) REVERT: 7B 66 LEU cc_start: 0.9295 (OUTLIER) cc_final: 0.9052 (mm) REVERT: 7B 70 GLU cc_start: 0.8092 (mt-10) cc_final: 0.7750 (pm20) REVERT: 7B 226 ASN cc_start: 0.8678 (m-40) cc_final: 0.8339 (m-40) REVERT: 7C 87 ASP cc_start: 0.5151 (m-30) cc_final: 0.4848 (m-30) REVERT: 7C 182 MET cc_start: 0.2587 (mmt) cc_final: 0.2243 (mmt) REVERT: 8A 36 THR cc_start: 0.8348 (p) cc_final: 0.8100 (t) REVERT: 8A 74 GLU cc_start: 0.8526 (mp0) cc_final: 0.7944 (pt0) REVERT: 8A 82 LYS cc_start: 0.8171 (mttt) cc_final: 0.7656 (pttp) REVERT: 8A 233 ILE cc_start: 0.8891 (mm) cc_final: 0.8642 (mt) REVERT: 8A 251 THR cc_start: 0.9130 (m) cc_final: 0.8421 (p) REVERT: 8A 397 LYS cc_start: 0.8366 (OUTLIER) cc_final: 0.7988 (tptm) REVERT: 8B 36 LEU cc_start: 0.8304 (tt) cc_final: 0.7745 (mp) REVERT: 8B 82 MET cc_start: 0.8117 (mmm) cc_final: 0.7858 (mmm) REVERT: 8B 118 MET cc_start: 0.8347 (mmp) cc_final: 0.8072 (mmm) REVERT: 8B 178 ASP cc_start: 0.7713 (t0) cc_final: 0.7460 (m-30) REVERT: 8B 247 ASN cc_start: 0.7116 (m-40) cc_final: 0.6895 (m-40) REVERT: 8B 252 GLU cc_start: 0.6078 (mt-10) cc_final: 0.4929 (mm-30) REVERT: 8B 291 ARG cc_start: 0.8626 (tpt170) cc_final: 0.7996 (mtt90) REVERT: 8B 343 MET cc_start: 0.6981 (OUTLIER) cc_final: 0.6761 (tpp) REVERT: 8B 388 MET cc_start: 0.6743 (mtt) cc_final: 0.6424 (mtt) REVERT: 8C 37 ILE cc_start: 0.4786 (OUTLIER) cc_final: 0.4187 (tp) outliers start: 280 outliers final: 200 residues processed: 1384 average time/residue: 0.6441 time to fit residues: 1526.7882 Evaluate side-chains 1347 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 1124 time to evaluate : 5.735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 10 SER Chi-restraints excluded: chain 1A residue 56 LEU Chi-restraints excluded: chain 1A residue 69 ILE Chi-restraints excluded: chain 1A residue 73 LEU Chi-restraints excluded: chain 1A residue 95 ILE Chi-restraints excluded: chain 1A residue 110 LEU Chi-restraints excluded: chain 1A residue 174 LEU Chi-restraints excluded: chain 1A residue 199 SER Chi-restraints excluded: chain 1A residue 201 ASP Chi-restraints excluded: chain 1A residue 216 HIS Chi-restraints excluded: chain 1A residue 231 LEU Chi-restraints excluded: chain 1A residue 234 THR Chi-restraints excluded: chain 1A residue 244 MET Chi-restraints excluded: chain 1A residue 255 THR Chi-restraints excluded: chain 1A residue 344 LEU Chi-restraints excluded: chain 1A residue 350 ILE Chi-restraints excluded: chain 1A residue 359 VAL Chi-restraints excluded: chain 1A residue 373 LEU Chi-restraints excluded: chain 1B residue 67 VAL Chi-restraints excluded: chain 1B residue 85 LEU Chi-restraints excluded: chain 1B residue 92 VAL Chi-restraints excluded: chain 1B residue 95 ILE Chi-restraints excluded: chain 1B residue 107 ASN Chi-restraints excluded: chain 1B residue 132 GLN Chi-restraints excluded: chain 1B residue 173 SER Chi-restraints excluded: chain 1B residue 181 VAL Chi-restraints excluded: chain 1B residue 251 SER Chi-restraints excluded: chain 1B residue 364 SER Chi-restraints excluded: chain 1B residue 382 ILE Chi-restraints excluded: chain 1C residue 36 GLN Chi-restraints excluded: chain 1C residue 73 ASP Chi-restraints excluded: chain 1C residue 80 SER Chi-restraints excluded: chain 2A residue 35 LEU Chi-restraints excluded: chain 2A residue 69 ILE Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 110 LEU Chi-restraints excluded: chain 2A residue 183 VAL Chi-restraints excluded: chain 2A residue 234 THR Chi-restraints excluded: chain 2A residue 243 SER Chi-restraints excluded: chain 2A residue 251 THR Chi-restraints excluded: chain 2A residue 255 THR Chi-restraints excluded: chain 2A residue 349 TRP Chi-restraints excluded: chain 2A residue 352 THR Chi-restraints excluded: chain 2B residue 49 GLU Chi-restraints excluded: chain 2B residue 65 VAL Chi-restraints excluded: chain 2B residue 67 VAL Chi-restraints excluded: chain 2B residue 73 VAL Chi-restraints excluded: chain 2B residue 92 VAL Chi-restraints excluded: chain 2B residue 95 ILE Chi-restraints excluded: chain 2B residue 100 ASN Chi-restraints excluded: chain 2B residue 117 ILE Chi-restraints excluded: chain 2B residue 381 LEU Chi-restraints excluded: chain 2C residue 39 VAL Chi-restraints excluded: chain 3A residue 6 THR Chi-restraints excluded: chain 3A residue 10 SER Chi-restraints excluded: chain 3A residue 65 VAL Chi-restraints excluded: chain 3A residue 71 VAL Chi-restraints excluded: chain 3A residue 78 ILE Chi-restraints excluded: chain 3A residue 95 ILE Chi-restraints excluded: chain 3A residue 110 LEU Chi-restraints excluded: chain 3A residue 140 LEU Chi-restraints excluded: chain 3A residue 166 ILE Chi-restraints excluded: chain 3A residue 183 VAL Chi-restraints excluded: chain 3A residue 240 ILE Chi-restraints excluded: chain 3A residue 250 LEU Chi-restraints excluded: chain 3A residue 312 MET Chi-restraints excluded: chain 3A residue 347 THR Chi-restraints excluded: chain 3A residue 349 TRP Chi-restraints excluded: chain 3A residue 350 ILE Chi-restraints excluded: chain 3B residue 9 VAL Chi-restraints excluded: chain 3B residue 55 VAL Chi-restraints excluded: chain 3B residue 67 VAL Chi-restraints excluded: chain 3B residue 85 LEU Chi-restraints excluded: chain 3B residue 95 ILE Chi-restraints excluded: chain 3B residue 173 SER Chi-restraints excluded: chain 3B residue 326 VAL Chi-restraints excluded: chain 3B residue 382 ILE Chi-restraints excluded: chain 3C residue 3 THR Chi-restraints excluded: chain 3C residue 40 LEU Chi-restraints excluded: chain 3C residue 61 LEU Chi-restraints excluded: chain 3C residue 166 LEU Chi-restraints excluded: chain 3C residue 237 MET Chi-restraints excluded: chain 4A residue 51 SER Chi-restraints excluded: chain 4A residue 69 ILE Chi-restraints excluded: chain 4A residue 77 VAL Chi-restraints excluded: chain 4A residue 110 LEU Chi-restraints excluded: chain 4A residue 124 LEU Chi-restraints excluded: chain 4A residue 143 ILE Chi-restraints excluded: chain 4A residue 174 LEU Chi-restraints excluded: chain 4A residue 183 VAL Chi-restraints excluded: chain 4A residue 193 LEU Chi-restraints excluded: chain 4A residue 234 THR Chi-restraints excluded: chain 4A residue 256 LEU Chi-restraints excluded: chain 4A residue 257 ARG Chi-restraints excluded: chain 4A residue 268 SER Chi-restraints excluded: chain 4A residue 296 ILE Chi-restraints excluded: chain 4A residue 321 VAL Chi-restraints excluded: chain 4A residue 360 GLU Chi-restraints excluded: chain 4B residue 9 VAL Chi-restraints excluded: chain 4B residue 67 VAL Chi-restraints excluded: chain 4B residue 73 VAL Chi-restraints excluded: chain 4B residue 91 ILE Chi-restraints excluded: chain 4B residue 95 ILE Chi-restraints excluded: chain 4B residue 135 LEU Chi-restraints excluded: chain 4B residue 326 VAL Chi-restraints excluded: chain 4B residue 382 ILE Chi-restraints excluded: chain 4C residue 143 GLU Chi-restraints excluded: chain 4C residue 174 MET Chi-restraints excluded: chain 4C residue 228 ASP Chi-restraints excluded: chain 4C residue 237 MET Chi-restraints excluded: chain 5A residue 56 LEU Chi-restraints excluded: chain 5A residue 69 ILE Chi-restraints excluded: chain 5A residue 84 THR Chi-restraints excluded: chain 5A residue 122 SER Chi-restraints excluded: chain 5A residue 141 HIS Chi-restraints excluded: chain 5A residue 199 SER Chi-restraints excluded: chain 5A residue 211 LEU Chi-restraints excluded: chain 5A residue 220 ASN Chi-restraints excluded: chain 5A residue 234 THR Chi-restraints excluded: chain 5A residue 289 GLU Chi-restraints excluded: chain 5A residue 349 TRP Chi-restraints excluded: chain 5B residue 25 LEU Chi-restraints excluded: chain 5B residue 35 THR Chi-restraints excluded: chain 5B residue 48 MET Chi-restraints excluded: chain 5B residue 73 VAL Chi-restraints excluded: chain 5B residue 117 ILE Chi-restraints excluded: chain 5B residue 118 MET Chi-restraints excluded: chain 5B residue 119 ASN Chi-restraints excluded: chain 5B residue 128 THR Chi-restraints excluded: chain 5B residue 135 LEU Chi-restraints excluded: chain 5B residue 166 PHE Chi-restraints excluded: chain 5B residue 167 THR Chi-restraints excluded: chain 5B residue 205 ASN Chi-restraints excluded: chain 5B residue 209 PHE Chi-restraints excluded: chain 5B residue 255 THR Chi-restraints excluded: chain 5B residue 300 THR Chi-restraints excluded: chain 5B residue 310 TYR Chi-restraints excluded: chain 5B residue 343 MET Chi-restraints excluded: chain 5B residue 400 ASN Chi-restraints excluded: chain 5C residue 59 GLU Chi-restraints excluded: chain 5C residue 112 GLU Chi-restraints excluded: chain 5C residue 115 ASP Chi-restraints excluded: chain 5C residue 174 MET Chi-restraints excluded: chain 6A residue 3 VAL Chi-restraints excluded: chain 6A residue 6 THR Chi-restraints excluded: chain 6A residue 10 SER Chi-restraints excluded: chain 6A residue 35 LEU Chi-restraints excluded: chain 6A residue 38 GLN Chi-restraints excluded: chain 6A residue 95 ILE Chi-restraints excluded: chain 6A residue 122 SER Chi-restraints excluded: chain 6A residue 140 LEU Chi-restraints excluded: chain 6A residue 147 THR Chi-restraints excluded: chain 6A residue 159 LEU Chi-restraints excluded: chain 6A residue 171 CYS Chi-restraints excluded: chain 6A residue 176 SER Chi-restraints excluded: chain 6A residue 181 SER Chi-restraints excluded: chain 6A residue 226 VAL Chi-restraints excluded: chain 6A residue 253 GLU Chi-restraints excluded: chain 6A residue 256 LEU Chi-restraints excluded: chain 6A residue 305 VAL Chi-restraints excluded: chain 6A residue 349 TRP Chi-restraints excluded: chain 6B residue 92 VAL Chi-restraints excluded: chain 6B residue 95 ILE Chi-restraints excluded: chain 6B residue 100 ASN Chi-restraints excluded: chain 6B residue 114 ILE Chi-restraints excluded: chain 6B residue 128 THR Chi-restraints excluded: chain 6B residue 137 THR Chi-restraints excluded: chain 6B residue 151 LEU Chi-restraints excluded: chain 6B residue 194 LEU Chi-restraints excluded: chain 6B residue 201 VAL Chi-restraints excluded: chain 6B residue 246 LEU Chi-restraints excluded: chain 6C residue 3 THR Chi-restraints excluded: chain 6C residue 15 SER Chi-restraints excluded: chain 6C residue 169 LEU Chi-restraints excluded: chain 6C residue 198 MET Chi-restraints excluded: chain 7A residue 3 VAL Chi-restraints excluded: chain 7A residue 138 ILE Chi-restraints excluded: chain 7A residue 196 LEU Chi-restraints excluded: chain 7A residue 221 ILE Chi-restraints excluded: chain 7A residue 260 LEU Chi-restraints excluded: chain 7A residue 347 THR Chi-restraints excluded: chain 7A residue 348 TYR Chi-restraints excluded: chain 7A residue 349 TRP Chi-restraints excluded: chain 7A residue 391 ASP Chi-restraints excluded: chain 7B residue 18 ASP Chi-restraints excluded: chain 7B residue 66 LEU Chi-restraints excluded: chain 7B residue 82 MET Chi-restraints excluded: chain 7B residue 92 VAL Chi-restraints excluded: chain 7B residue 95 ILE Chi-restraints excluded: chain 7B residue 108 VAL Chi-restraints excluded: chain 7B residue 176 ILE Chi-restraints excluded: chain 7B residue 228 ILE Chi-restraints excluded: chain 7B residue 250 LEU Chi-restraints excluded: chain 7B residue 326 VAL Chi-restraints excluded: chain 7B residue 374 ILE Chi-restraints excluded: chain 7C residue 17 GLU Chi-restraints excluded: chain 7C residue 63 ARG Chi-restraints excluded: chain 8A residue 5 ASN Chi-restraints excluded: chain 8A residue 95 ILE Chi-restraints excluded: chain 8A residue 110 LEU Chi-restraints excluded: chain 8A residue 147 THR Chi-restraints excluded: chain 8A residue 168 VAL Chi-restraints excluded: chain 8A residue 187 TYR Chi-restraints excluded: chain 8A residue 195 THR Chi-restraints excluded: chain 8A residue 255 THR Chi-restraints excluded: chain 8A residue 349 TRP Chi-restraints excluded: chain 8A residue 397 LYS Chi-restraints excluded: chain 8A residue 408 MET Chi-restraints excluded: chain 8B residue 7 ILE Chi-restraints excluded: chain 8B residue 50 VAL Chi-restraints excluded: chain 8B residue 61 VAL Chi-restraints excluded: chain 8B residue 73 VAL Chi-restraints excluded: chain 8B residue 95 ILE Chi-restraints excluded: chain 8B residue 156 LEU Chi-restraints excluded: chain 8B residue 232 ILE Chi-restraints excluded: chain 8B residue 314 SER Chi-restraints excluded: chain 8B residue 343 MET Chi-restraints excluded: chain 8B residue 368 LEU Chi-restraints excluded: chain 8B residue 418 LEU Chi-restraints excluded: chain 8C residue 3 THR Chi-restraints excluded: chain 8C residue 16 VAL Chi-restraints excluded: chain 8C residue 37 ILE Chi-restraints excluded: chain 8C residue 54 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 510 optimal weight: 1.9990 chunk 329 optimal weight: 8.9990 chunk 492 optimal weight: 3.9990 chunk 248 optimal weight: 5.9990 chunk 162 optimal weight: 0.8980 chunk 159 optimal weight: 0.8980 chunk 524 optimal weight: 6.9990 chunk 562 optimal weight: 5.9990 chunk 407 optimal weight: 20.0000 chunk 76 optimal weight: 4.9990 chunk 648 optimal weight: 6.9990 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1A 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1B 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 196 ASN ** 1B 371 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2A 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2A 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2B 307 GLN ** 2B 371 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2C 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 392 HIS ** 4A 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 425 GLN ** 4B 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 188 ASN 5A 220 ASN 5A 302 ASN 5B 11 GLN 5B 205 ASN ** 5B 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6B 196 ASN ** 6B 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6C 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7B 116 GLN 7C 45 GLN ** 8A 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 11 GLN ** 8B 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 256 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6959 moved from start: 0.8983 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 68720 Z= 0.284 Angle : 0.718 14.747 93120 Z= 0.355 Chirality : 0.045 0.357 10408 Planarity : 0.005 0.118 12096 Dihedral : 7.359 179.651 9571 Min Nonbonded Distance : 2.303 Molprobity Statistics. All-atom Clashscore : 17.33 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.81 % Favored : 94.18 % Rotamer: Outliers : 3.85 % Allowed : 22.00 % Favored : 74.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.10 % Twisted Proline : 1.88 % Twisted General : 0.18 % 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: -1.06 (0.09), residues: 8568 helix: 0.44 (0.08), residues: 4632 sheet: -2.43 (0.17), residues: 872 loop : -1.88 (0.11), residues: 3064 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP8A 349 HIS 0.012 0.001 HIS3B 8 PHE 0.024 0.002 PHE8A 212 TYR 0.031 0.002 TYR3A 323 ARG 0.011 0.001 ARG1A 257 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1476 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 1204 time to evaluate : 5.740 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 79 ASP cc_start: 0.8665 (m-30) cc_final: 0.8211 (t0) REVERT: 1A 99 GLU cc_start: 0.8794 (mt-10) cc_final: 0.8542 (mm-30) REVERT: 1A 110 LEU cc_start: 0.8854 (OUTLIER) cc_final: 0.8635 (pp) REVERT: 1A 207 ASP cc_start: 0.8685 (t0) cc_final: 0.8345 (m-30) REVERT: 1A 313 GLU cc_start: 0.9296 (mt-10) cc_final: 0.8980 (tp30) REVERT: 1A 342 GLU cc_start: 0.9074 (tp30) cc_final: 0.8822 (mp0) REVERT: 1A 344 LEU cc_start: 0.7982 (OUTLIER) cc_final: 0.7616 (mt) REVERT: 1A 410 GLU cc_start: 0.8328 (mt-10) cc_final: 0.7781 (tm-30) REVERT: 1A 423 LEU cc_start: 0.8076 (tp) cc_final: 0.7865 (tt) REVERT: 1B 49 GLU cc_start: 0.8756 (mt-10) cc_final: 0.8519 (pt0) REVERT: 1B 67 VAL cc_start: 0.9140 (OUTLIER) cc_final: 0.8849 (t) REVERT: 1B 70 GLU cc_start: 0.8600 (mm-30) cc_final: 0.7997 (pm20) REVERT: 1B 111 GLU cc_start: 0.8608 (mm-30) cc_final: 0.8273 (pm20) REVERT: 1B 240 LEU cc_start: 0.9081 (tp) cc_final: 0.8878 (tp) REVERT: 1B 300 THR cc_start: 0.8892 (m) cc_final: 0.8575 (p) REVERT: 1B 338 ASN cc_start: 0.8415 (t0) cc_final: 0.8134 (t0) REVERT: 1C 18 GLU cc_start: 0.5851 (mm-30) cc_final: 0.5573 (mm-30) REVERT: 1C 29 ARG cc_start: 0.7180 (ttm170) cc_final: 0.6843 (tpt-90) REVERT: 1C 36 GLN cc_start: 0.6770 (OUTLIER) cc_final: 0.5406 (pt0) REVERT: 2A 80 ASN cc_start: 0.8865 (t0) cc_final: 0.8658 (t0) REVERT: 2A 119 GLU cc_start: 0.8365 (tt0) cc_final: 0.7852 (tp30) REVERT: 2A 161 GLU cc_start: 0.8656 (tm-30) cc_final: 0.8379 (mt-10) REVERT: 2A 258 GLU cc_start: 0.8415 (tt0) cc_final: 0.7936 (mt-10) REVERT: 2A 273 MET cc_start: 0.8455 (mtm) cc_final: 0.8223 (mtt) REVERT: 2A 293 GLU cc_start: 0.9401 (tt0) cc_final: 0.8766 (mm-30) REVERT: 2A 313 GLU cc_start: 0.8949 (mt-10) cc_final: 0.8586 (tp30) REVERT: 2B 252 GLU cc_start: 0.8069 (mt-10) cc_final: 0.7691 (mt-10) REVERT: 2B 342 TYR cc_start: 0.8482 (p90) cc_final: 0.8143 (p90) REVERT: 2C 92 MET cc_start: 0.3634 (tpt) cc_final: 0.2731 (tpt) REVERT: 3A 16 ASN cc_start: 0.8463 (m-40) cc_final: 0.8221 (m110) REVERT: 3A 32 ILE cc_start: 0.8688 (mm) cc_final: 0.8438 (mm) REVERT: 3A 293 GLU cc_start: 0.9171 (mp0) cc_final: 0.8895 (mp0) REVERT: 3A 385 ARG cc_start: 0.8760 (mtt180) cc_final: 0.8240 (ptt90) REVERT: 3A 392 LYS cc_start: 0.8254 (mtpp) cc_final: 0.7899 (tttt) REVERT: 3B 37 LYS cc_start: 0.8228 (tmmt) cc_final: 0.7963 (ttmt) REVERT: 3B 93 ARG cc_start: 0.8333 (mtp85) cc_final: 0.8093 (mtp-110) REVERT: 3B 100 ASN cc_start: 0.9093 (t0) cc_final: 0.8604 (t0) REVERT: 3B 102 TRP cc_start: 0.7910 (t60) cc_final: 0.7556 (t60) REVERT: 3B 118 MET cc_start: 0.8141 (mmm) cc_final: 0.7803 (mmm) REVERT: 3B 171 VAL cc_start: 0.9323 (t) cc_final: 0.9052 (p) REVERT: 3B 267 THR cc_start: 0.8847 (m) cc_final: 0.8519 (p) REVERT: 3B 291 ARG cc_start: 0.9009 (mtt90) cc_final: 0.8747 (mtp-110) REVERT: 3B 388 MET cc_start: 0.6730 (mtt) cc_final: 0.6197 (mtt) REVERT: 3B 390 ASP cc_start: 0.8417 (m-30) cc_final: 0.8062 (t0) REVERT: 3C 16 VAL cc_start: 0.8839 (t) cc_final: 0.8625 (p) REVERT: 3C 40 LEU cc_start: 0.4541 (OUTLIER) cc_final: 0.4213 (tt) REVERT: 3C 54 GLU cc_start: 0.6704 (pp20) cc_final: 0.5483 (pt0) REVERT: 3C 146 GLU cc_start: 0.7889 (tp30) cc_final: 0.6573 (pt0) REVERT: 3C 166 LEU cc_start: 0.1927 (OUTLIER) cc_final: 0.1625 (tp) REVERT: 3C 190 ARG cc_start: 0.1841 (mtt180) cc_final: 0.0667 (mtm110) REVERT: 4A 16 ASN cc_start: 0.7860 (m-40) cc_final: 0.7363 (m-40) REVERT: 4A 56 LEU cc_start: 0.8521 (tp) cc_final: 0.8223 (tt) REVERT: 4A 253 GLU cc_start: 0.7014 (mt-10) cc_final: 0.6813 (mt-10) REVERT: 4A 349 TRP cc_start: 0.6301 (t-100) cc_final: 0.5949 (t-100) REVERT: 4A 360 GLU cc_start: 0.8314 (OUTLIER) cc_final: 0.7916 (pp20) REVERT: 4A 361 GLN cc_start: 0.9018 (tp40) cc_final: 0.8574 (mm110) REVERT: 4B 118 MET cc_start: 0.8026 (mmm) cc_final: 0.7657 (mtm) REVERT: 4B 122 ASP cc_start: 0.7616 (m-30) cc_final: 0.7310 (m-30) REVERT: 4B 126 GLU cc_start: 0.8012 (mm-30) cc_final: 0.7467 (mt-10) REVERT: 4B 288 ASP cc_start: 0.7843 (p0) cc_final: 0.7411 (m-30) REVERT: 4B 407 MET cc_start: 0.7590 (ttt) cc_final: 0.7134 (tpp) REVERT: 4B 410 LYS cc_start: 0.8563 (tmtp) cc_final: 0.8188 (ttmm) REVERT: 4C 17 GLU cc_start: 0.5754 (mm-30) cc_final: 0.4898 (tt0) REVERT: 4C 143 GLU cc_start: 0.5744 (OUTLIER) cc_final: 0.4478 (mt-10) REVERT: 4C 174 MET cc_start: -0.0239 (OUTLIER) cc_final: -0.0748 (ptm) REVERT: 4C 198 MET cc_start: 0.2357 (tpt) cc_final: -0.0303 (ptm) REVERT: 5A 6 THR cc_start: 0.9492 (m) cc_final: 0.8918 (p) REVERT: 5A 38 GLN cc_start: 0.8503 (pt0) cc_final: 0.7865 (mm-40) REVERT: 5A 74 GLU cc_start: 0.8164 (tt0) cc_final: 0.7874 (pt0) REVERT: 5A 98 THR cc_start: 0.8574 (m) cc_final: 0.8353 (p) REVERT: 5A 161 GLU cc_start: 0.8703 (tt0) cc_final: 0.8407 (tm-30) REVERT: 5A 253 GLU cc_start: 0.8852 (mt-10) cc_final: 0.8567 (pm20) REVERT: 5A 360 GLU cc_start: 0.8773 (pp20) cc_final: 0.8349 (tm-30) REVERT: 5B 2 ARG cc_start: 0.2682 (ptp-170) cc_final: 0.1354 (mpt180) REVERT: 5B 32 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7799 (mt-10) REVERT: 5B 106 TYR cc_start: 0.7898 (t80) cc_final: 0.7630 (t80) REVERT: 5B 118 MET cc_start: 0.8515 (OUTLIER) cc_final: 0.8102 (mmm) REVERT: 5B 164 ARG cc_start: 0.7872 (OUTLIER) cc_final: 0.7587 (tpp80) REVERT: 5B 232 ILE cc_start: 0.9409 (mt) cc_final: 0.9094 (mp) REVERT: 5B 300 THR cc_start: 0.8907 (OUTLIER) cc_final: 0.8560 (p) REVERT: 5B 307 GLN cc_start: 0.8401 (tt0) cc_final: 0.8194 (tt0) REVERT: 5C 18 GLU cc_start: 0.5347 (mp0) cc_final: 0.4469 (mm-30) REVERT: 5C 237 MET cc_start: 0.0942 (mmp) cc_final: 0.0255 (mmt) REVERT: 6A 121 MET cc_start: 0.8672 (mmt) cc_final: 0.8307 (mmm) REVERT: 6A 220 ASN cc_start: 0.8808 (m110) cc_final: 0.8250 (p0) REVERT: 6A 253 GLU cc_start: 0.8561 (OUTLIER) cc_final: 0.8041 (tt0) REVERT: 6A 258 GLU cc_start: 0.8491 (OUTLIER) cc_final: 0.8113 (mt-10) REVERT: 6A 348 TYR cc_start: 0.6207 (p90) cc_final: 0.5442 (p90) REVERT: 6A 421 GLN cc_start: 0.8310 (tp-100) cc_final: 0.7787 (tp40) REVERT: 6A 423 LEU cc_start: 0.8658 (tt) cc_final: 0.8404 (tt) REVERT: 6A 425 GLN cc_start: 0.8143 (pt0) cc_final: 0.7683 (mm110) REVERT: 6B 2 ARG cc_start: 0.6895 (mtm110) cc_final: 0.5835 (mtt90) REVERT: 6B 37 LYS cc_start: 0.8332 (tttt) cc_final: 0.8089 (ttpp) REVERT: 6B 49 GLU cc_start: 0.8812 (mt-10) cc_final: 0.8607 (pt0) REVERT: 6B 84 GLN cc_start: 0.8682 (mm110) cc_final: 0.8460 (mp10) REVERT: 6B 109 GLU cc_start: 0.8671 (tp30) cc_final: 0.8133 (mt-10) REVERT: 6B 119 ASN cc_start: 0.8513 (m-40) cc_final: 0.8102 (m-40) REVERT: 6B 158 GLN cc_start: 0.8424 (mt0) cc_final: 0.7946 (mm-40) REVERT: 6B 252 GLU cc_start: 0.7207 (mt-10) cc_final: 0.6389 (mm-30) REVERT: 6B 300 THR cc_start: 0.8479 (m) cc_final: 0.7907 (p) REVERT: 6B 339 TYR cc_start: 0.9047 (m-10) cc_final: 0.8703 (m-80) REVERT: 6B 343 MET cc_start: 0.8115 (mmm) cc_final: 0.7825 (mmm) REVERT: 6B 359 GLU cc_start: 0.8287 (tp30) cc_final: 0.8060 (mt-10) REVERT: 6C 61 LEU cc_start: 0.7880 (OUTLIER) cc_final: 0.7654 (tt) REVERT: 7A 74 GLU cc_start: 0.8350 (tt0) cc_final: 0.7817 (pt0) REVERT: 7A 293 GLU cc_start: 0.9052 (tt0) cc_final: 0.8734 (tm-30) REVERT: 7A 324 ARG cc_start: 0.8672 (OUTLIER) cc_final: 0.8280 (ttt90) REVERT: 7A 381 ARG cc_start: 0.7478 (OUTLIER) cc_final: 0.7060 (ttm-80) REVERT: 7A 388 HIS cc_start: 0.8727 (m-70) cc_final: 0.8506 (m-70) REVERT: 7A 428 GLN cc_start: 0.8358 (tt0) cc_final: 0.7972 (mt0) REVERT: 7B 26 ARG cc_start: 0.8782 (mtp-110) cc_final: 0.8558 (mtp-110) REVERT: 7B 66 LEU cc_start: 0.9321 (OUTLIER) cc_final: 0.9101 (mm) REVERT: 7B 68 ASP cc_start: 0.8499 (t0) cc_final: 0.8271 (t0) REVERT: 7B 70 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7388 (pm20) REVERT: 7B 112 LYS cc_start: 0.8706 (mtpt) cc_final: 0.8373 (ttmm) REVERT: 7C 182 MET cc_start: 0.2718 (mmt) cc_final: 0.2412 (mmt) REVERT: 8A 72 ASP cc_start: 0.8301 (t70) cc_final: 0.7733 (t70) REVERT: 8A 74 GLU cc_start: 0.8457 (mp0) cc_final: 0.7584 (pt0) REVERT: 8A 82 LYS cc_start: 0.8160 (mttt) cc_final: 0.7664 (pttp) REVERT: 8A 251 THR cc_start: 0.9115 (m) cc_final: 0.8413 (p) REVERT: 8A 299 LEU cc_start: 0.7757 (mt) cc_final: 0.7537 (mp) REVERT: 8A 377 THR cc_start: 0.8850 (p) cc_final: 0.8249 (t) REVERT: 8A 390 PHE cc_start: 0.8230 (t80) cc_final: 0.7919 (t80) REVERT: 8B 82 MET cc_start: 0.8213 (mmm) cc_final: 0.7985 (mmm) REVERT: 8B 115 ASP cc_start: 0.8036 (m-30) cc_final: 0.7789 (t0) REVERT: 8B 136 MET cc_start: 0.8141 (ppp) cc_final: 0.7813 (ttp) REVERT: 8B 178 ASP cc_start: 0.7723 (t0) cc_final: 0.7443 (m-30) REVERT: 8B 247 ASN cc_start: 0.7121 (m-40) cc_final: 0.6892 (m-40) REVERT: 8B 252 GLU cc_start: 0.6305 (mt-10) cc_final: 0.5023 (mm-30) REVERT: 8B 264 HIS cc_start: 0.6937 (p90) cc_final: 0.6698 (p-80) REVERT: 8B 291 ARG cc_start: 0.8593 (tpt170) cc_final: 0.7974 (mtt90) REVERT: 8B 343 MET cc_start: 0.6938 (OUTLIER) cc_final: 0.6702 (tpp) REVERT: 8B 388 MET cc_start: 0.6744 (mtt) cc_final: 0.6462 (mtt) REVERT: 8C 37 ILE cc_start: 0.4853 (OUTLIER) cc_final: 0.4219 (tp) outliers start: 272 outliers final: 199 residues processed: 1374 average time/residue: 0.6377 time to fit residues: 1499.0838 Evaluate side-chains 1339 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 1120 time to evaluate : 5.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 10 SER Chi-restraints excluded: chain 1A residue 56 LEU Chi-restraints excluded: chain 1A residue 69 ILE Chi-restraints excluded: chain 1A residue 95 ILE Chi-restraints excluded: chain 1A residue 110 LEU Chi-restraints excluded: chain 1A residue 174 LEU Chi-restraints excluded: chain 1A residue 199 SER Chi-restraints excluded: chain 1A residue 216 HIS Chi-restraints excluded: chain 1A residue 231 LEU Chi-restraints excluded: chain 1A residue 234 THR Chi-restraints excluded: chain 1A residue 255 THR Chi-restraints excluded: chain 1A residue 344 LEU Chi-restraints excluded: chain 1A residue 350 ILE Chi-restraints excluded: chain 1A residue 359 VAL Chi-restraints excluded: chain 1B residue 67 VAL Chi-restraints excluded: chain 1B residue 85 LEU Chi-restraints excluded: chain 1B residue 92 VAL Chi-restraints excluded: chain 1B residue 95 ILE Chi-restraints excluded: chain 1B residue 107 ASN Chi-restraints excluded: chain 1B residue 132 GLN Chi-restraints excluded: chain 1B residue 173 SER Chi-restraints excluded: chain 1B residue 181 VAL Chi-restraints excluded: chain 1B residue 251 SER Chi-restraints excluded: chain 1B residue 364 SER Chi-restraints excluded: chain 1B residue 382 ILE Chi-restraints excluded: chain 1C residue 36 GLN Chi-restraints excluded: chain 1C residue 73 ASP Chi-restraints excluded: chain 2A residue 35 LEU Chi-restraints excluded: chain 2A residue 69 ILE Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 110 LEU Chi-restraints excluded: chain 2A residue 147 THR Chi-restraints excluded: chain 2A residue 183 VAL Chi-restraints excluded: chain 2A residue 234 THR Chi-restraints excluded: chain 2A residue 243 SER Chi-restraints excluded: chain 2A residue 251 THR Chi-restraints excluded: chain 2A residue 255 THR Chi-restraints excluded: chain 2A residue 349 TRP Chi-restraints excluded: chain 2A residue 352 THR Chi-restraints excluded: chain 2B residue 2 ARG Chi-restraints excluded: chain 2B residue 49 GLU Chi-restraints excluded: chain 2B residue 65 VAL Chi-restraints excluded: chain 2B residue 67 VAL Chi-restraints excluded: chain 2B residue 73 VAL Chi-restraints excluded: chain 2B residue 92 VAL Chi-restraints excluded: chain 2B residue 95 ILE Chi-restraints excluded: chain 2B residue 100 ASN Chi-restraints excluded: chain 2B residue 117 ILE Chi-restraints excluded: chain 2B residue 123 SER Chi-restraints excluded: chain 2B residue 136 MET Chi-restraints excluded: chain 2B residue 219 SER Chi-restraints excluded: chain 2B residue 248 THR Chi-restraints excluded: chain 2B residue 381 LEU Chi-restraints excluded: chain 2C residue 39 VAL Chi-restraints excluded: chain 3A residue 6 THR Chi-restraints excluded: chain 3A residue 71 VAL Chi-restraints excluded: chain 3A residue 95 ILE Chi-restraints excluded: chain 3A residue 110 LEU Chi-restraints excluded: chain 3A residue 140 LEU Chi-restraints excluded: chain 3A residue 166 ILE Chi-restraints excluded: chain 3A residue 174 LEU Chi-restraints excluded: chain 3A residue 183 VAL Chi-restraints excluded: chain 3A residue 240 ILE Chi-restraints excluded: chain 3A residue 250 LEU Chi-restraints excluded: chain 3A residue 347 THR Chi-restraints excluded: chain 3A residue 349 TRP Chi-restraints excluded: chain 3A residue 350 ILE Chi-restraints excluded: chain 3A residue 365 SER Chi-restraints excluded: chain 3B residue 9 VAL Chi-restraints excluded: chain 3B residue 55 VAL Chi-restraints excluded: chain 3B residue 67 VAL Chi-restraints excluded: chain 3B residue 85 LEU Chi-restraints excluded: chain 3B residue 95 ILE Chi-restraints excluded: chain 3B residue 173 SER Chi-restraints excluded: chain 3B residue 326 VAL Chi-restraints excluded: chain 3B residue 382 ILE Chi-restraints excluded: chain 3C residue 40 LEU Chi-restraints excluded: chain 3C residue 61 LEU Chi-restraints excluded: chain 3C residue 166 LEU Chi-restraints excluded: chain 3C residue 237 MET Chi-restraints excluded: chain 4A residue 51 SER Chi-restraints excluded: chain 4A residue 69 ILE Chi-restraints excluded: chain 4A residue 77 VAL Chi-restraints excluded: chain 4A residue 110 LEU Chi-restraints excluded: chain 4A residue 124 LEU Chi-restraints excluded: chain 4A residue 143 ILE Chi-restraints excluded: chain 4A residue 174 LEU Chi-restraints excluded: chain 4A residue 183 VAL Chi-restraints excluded: chain 4A residue 193 LEU Chi-restraints excluded: chain 4A residue 234 THR Chi-restraints excluded: chain 4A residue 256 LEU Chi-restraints excluded: chain 4A residue 257 ARG Chi-restraints excluded: chain 4A residue 268 SER Chi-restraints excluded: chain 4A residue 296 ILE Chi-restraints excluded: chain 4A residue 321 VAL Chi-restraints excluded: chain 4A residue 360 GLU Chi-restraints excluded: chain 4B residue 9 VAL Chi-restraints excluded: chain 4B residue 67 VAL Chi-restraints excluded: chain 4B residue 73 VAL Chi-restraints excluded: chain 4B residue 91 ILE Chi-restraints excluded: chain 4B residue 95 ILE Chi-restraints excluded: chain 4B residue 135 LEU Chi-restraints excluded: chain 4B residue 326 VAL Chi-restraints excluded: chain 4B residue 382 ILE Chi-restraints excluded: chain 4C residue 143 GLU Chi-restraints excluded: chain 4C residue 174 MET Chi-restraints excluded: chain 4C residue 228 ASP Chi-restraints excluded: chain 4C residue 237 MET Chi-restraints excluded: chain 5A residue 56 LEU Chi-restraints excluded: chain 5A residue 69 ILE Chi-restraints excluded: chain 5A residue 122 SER Chi-restraints excluded: chain 5A residue 141 HIS Chi-restraints excluded: chain 5A residue 220 ASN Chi-restraints excluded: chain 5A residue 234 THR Chi-restraints excluded: chain 5A residue 289 GLU Chi-restraints excluded: chain 5A residue 349 TRP Chi-restraints excluded: chain 5B residue 25 LEU Chi-restraints excluded: chain 5B residue 35 THR Chi-restraints excluded: chain 5B residue 68 ASP Chi-restraints excluded: chain 5B residue 73 VAL Chi-restraints excluded: chain 5B residue 117 ILE Chi-restraints excluded: chain 5B residue 118 MET Chi-restraints excluded: chain 5B residue 128 THR Chi-restraints excluded: chain 5B residue 135 LEU Chi-restraints excluded: chain 5B residue 164 ARG Chi-restraints excluded: chain 5B residue 166 PHE Chi-restraints excluded: chain 5B residue 167 THR Chi-restraints excluded: chain 5B residue 171 VAL Chi-restraints excluded: chain 5B residue 209 PHE Chi-restraints excluded: chain 5B residue 216 LEU Chi-restraints excluded: chain 5B residue 224 ASP Chi-restraints excluded: chain 5B residue 248 THR Chi-restraints excluded: chain 5B residue 255 THR Chi-restraints excluded: chain 5B residue 300 THR Chi-restraints excluded: chain 5B residue 341 SER Chi-restraints excluded: chain 5B residue 400 ASN Chi-restraints excluded: chain 5C residue 57 TYR Chi-restraints excluded: chain 5C residue 112 GLU Chi-restraints excluded: chain 5C residue 115 ASP Chi-restraints excluded: chain 5C residue 124 LEU Chi-restraints excluded: chain 5C residue 174 MET Chi-restraints excluded: chain 6A residue 3 VAL Chi-restraints excluded: chain 6A residue 6 THR Chi-restraints excluded: chain 6A residue 10 SER Chi-restraints excluded: chain 6A residue 35 LEU Chi-restraints excluded: chain 6A residue 51 SER Chi-restraints excluded: chain 6A residue 63 SER Chi-restraints excluded: chain 6A residue 95 ILE Chi-restraints excluded: chain 6A residue 140 LEU Chi-restraints excluded: chain 6A residue 147 THR Chi-restraints excluded: chain 6A residue 159 LEU Chi-restraints excluded: chain 6A residue 171 CYS Chi-restraints excluded: chain 6A residue 176 SER Chi-restraints excluded: chain 6A residue 181 SER Chi-restraints excluded: chain 6A residue 226 VAL Chi-restraints excluded: chain 6A residue 253 GLU Chi-restraints excluded: chain 6A residue 256 LEU Chi-restraints excluded: chain 6A residue 258 GLU Chi-restraints excluded: chain 6A residue 305 VAL Chi-restraints excluded: chain 6A residue 349 TRP Chi-restraints excluded: chain 6B residue 92 VAL Chi-restraints excluded: chain 6B residue 95 ILE Chi-restraints excluded: chain 6B residue 100 ASN Chi-restraints excluded: chain 6B residue 114 ILE Chi-restraints excluded: chain 6B residue 128 THR Chi-restraints excluded: chain 6B residue 137 THR Chi-restraints excluded: chain 6B residue 194 LEU Chi-restraints excluded: chain 6B residue 201 VAL Chi-restraints excluded: chain 6C residue 3 THR Chi-restraints excluded: chain 6C residue 15 SER Chi-restraints excluded: chain 6C residue 61 LEU Chi-restraints excluded: chain 6C residue 169 LEU Chi-restraints excluded: chain 6C residue 198 MET Chi-restraints excluded: chain 7A residue 3 VAL Chi-restraints excluded: chain 7A residue 138 ILE Chi-restraints excluded: chain 7A residue 196 LEU Chi-restraints excluded: chain 7A residue 260 LEU Chi-restraints excluded: chain 7A residue 324 ARG Chi-restraints excluded: chain 7A residue 334 ASP Chi-restraints excluded: chain 7A residue 347 THR Chi-restraints excluded: chain 7A residue 348 TYR Chi-restraints excluded: chain 7A residue 349 TRP Chi-restraints excluded: chain 7A residue 381 ARG Chi-restraints excluded: chain 7A residue 391 ASP Chi-restraints excluded: chain 7B residue 18 ASP Chi-restraints excluded: chain 7B residue 66 LEU Chi-restraints excluded: chain 7B residue 73 VAL Chi-restraints excluded: chain 7B residue 82 MET Chi-restraints excluded: chain 7B residue 92 VAL Chi-restraints excluded: chain 7B residue 95 ILE Chi-restraints excluded: chain 7B residue 108 VAL Chi-restraints excluded: chain 7B residue 152 ILE Chi-restraints excluded: chain 7B residue 176 ILE Chi-restraints excluded: chain 7B residue 248 THR Chi-restraints excluded: chain 7B residue 250 LEU Chi-restraints excluded: chain 7B residue 326 VAL Chi-restraints excluded: chain 7B residue 374 ILE Chi-restraints excluded: chain 7C residue 17 GLU Chi-restraints excluded: chain 8A residue 110 LEU Chi-restraints excluded: chain 8A residue 122 SER Chi-restraints excluded: chain 8A residue 147 THR Chi-restraints excluded: chain 8A residue 168 VAL Chi-restraints excluded: chain 8A residue 179 VAL Chi-restraints excluded: chain 8A residue 187 TYR Chi-restraints excluded: chain 8A residue 255 THR Chi-restraints excluded: chain 8A residue 349 TRP Chi-restraints excluded: chain 8B residue 7 ILE Chi-restraints excluded: chain 8B residue 50 VAL Chi-restraints excluded: chain 8B residue 61 VAL Chi-restraints excluded: chain 8B residue 73 VAL Chi-restraints excluded: chain 8B residue 95 ILE Chi-restraints excluded: chain 8B residue 156 LEU Chi-restraints excluded: chain 8B residue 232 ILE Chi-restraints excluded: chain 8B residue 314 SER Chi-restraints excluded: chain 8B residue 343 MET Chi-restraints excluded: chain 8B residue 368 LEU Chi-restraints excluded: chain 8C residue 3 THR Chi-restraints excluded: chain 8C residue 16 VAL Chi-restraints excluded: chain 8C residue 37 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 750 optimal weight: 0.9990 chunk 790 optimal weight: 5.9990 chunk 721 optimal weight: 0.8980 chunk 768 optimal weight: 6.9990 chunk 462 optimal weight: 5.9990 chunk 334 optimal weight: 5.9990 chunk 603 optimal weight: 3.9990 chunk 235 optimal weight: 7.9990 chunk 694 optimal weight: 2.9990 chunk 727 optimal weight: 9.9990 chunk 766 optimal weight: 0.6980 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1A 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 196 ASN 1B 298 ASN 1B 392 HIS 2A 4 ASN ** 2A 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2B 285 ASN 2B 307 GLN ** 2B 371 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2C 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2C 165 ASN ** 3A 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 53 HIS ** 3B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3B 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 392 HIS ** 4A 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4B 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6B 226 ASN 6C 205 GLN ** 7A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7A 208 ASN ** 8A 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 11 GLN ** 8B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 138 HIS 8B 256 ASN ** 8B 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6934 moved from start: 0.9134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 68720 Z= 0.248 Angle : 0.703 13.224 93120 Z= 0.347 Chirality : 0.045 0.382 10408 Planarity : 0.005 0.119 12096 Dihedral : 7.195 179.740 9571 Min Nonbonded Distance : 2.328 Molprobity Statistics. All-atom Clashscore : 17.03 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.28 % Favored : 94.71 % Rotamer: Outliers : 3.64 % Allowed : 22.65 % Favored : 73.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.10 % Twisted Proline : 1.88 % Twisted General : 0.19 % 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: -0.95 (0.09), residues: 8568 helix: 0.50 (0.08), residues: 4688 sheet: -2.25 (0.17), residues: 896 loop : -1.85 (0.11), residues: 2984 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP1A 349 HIS 0.012 0.001 HIS5C 25 PHE 0.024 0.001 PHE7A 206 TYR 0.030 0.002 TYR3A 323 ARG 0.010 0.001 ARG1C 14 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1436 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 1179 time to evaluate : 5.831 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 79 ASP cc_start: 0.8658 (m-30) cc_final: 0.8199 (t0) REVERT: 1A 99 GLU cc_start: 0.8696 (mt-10) cc_final: 0.8418 (mm-30) REVERT: 1A 110 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8620 (pp) REVERT: 1A 115 GLU cc_start: 0.8850 (tm-30) cc_final: 0.8425 (tt0) REVERT: 1A 207 ASP cc_start: 0.8625 (t0) cc_final: 0.8264 (m-30) REVERT: 1A 313 GLU cc_start: 0.9260 (mt-10) cc_final: 0.8927 (tp30) REVERT: 1A 342 GLU cc_start: 0.9073 (tp30) cc_final: 0.8826 (pm20) REVERT: 1A 344 LEU cc_start: 0.7897 (OUTLIER) cc_final: 0.7543 (mt) REVERT: 1A 410 GLU cc_start: 0.8307 (mt-10) cc_final: 0.7769 (tm-30) REVERT: 1A 423 LEU cc_start: 0.8051 (tp) cc_final: 0.7828 (tt) REVERT: 1B 67 VAL cc_start: 0.8920 (OUTLIER) cc_final: 0.8664 (t) REVERT: 1B 70 GLU cc_start: 0.8524 (mm-30) cc_final: 0.7957 (pt0) REVERT: 1B 100 ASN cc_start: 0.8984 (m110) cc_final: 0.8050 (t0) REVERT: 1B 109 GLU cc_start: 0.8827 (tm-30) cc_final: 0.8482 (tm-30) REVERT: 1B 111 GLU cc_start: 0.8538 (mm-30) cc_final: 0.8253 (pm20) REVERT: 1B 132 GLN cc_start: 0.8903 (OUTLIER) cc_final: 0.8528 (pt0) REVERT: 1B 240 LEU cc_start: 0.8992 (tp) cc_final: 0.8705 (tp) REVERT: 1B 338 ASN cc_start: 0.8430 (t0) cc_final: 0.8150 (t0) REVERT: 1C 18 GLU cc_start: 0.5940 (mm-30) cc_final: 0.5637 (mm-30) REVERT: 1C 29 ARG cc_start: 0.7194 (ttm170) cc_final: 0.6941 (tpt-90) REVERT: 1C 36 GLN cc_start: 0.6623 (OUTLIER) cc_final: 0.5258 (tp-100) REVERT: 2A 80 ASN cc_start: 0.8877 (t0) cc_final: 0.8668 (t0) REVERT: 2A 119 GLU cc_start: 0.8351 (tt0) cc_final: 0.8120 (tp30) REVERT: 2A 121 MET cc_start: 0.8797 (mmm) cc_final: 0.8392 (mmt) REVERT: 2A 161 GLU cc_start: 0.8645 (tm-30) cc_final: 0.8340 (mt-10) REVERT: 2A 198 ARG cc_start: 0.8668 (OUTLIER) cc_final: 0.8342 (ttm-80) REVERT: 2A 258 GLU cc_start: 0.8428 (tt0) cc_final: 0.7979 (mt-10) REVERT: 2A 293 GLU cc_start: 0.9397 (tt0) cc_final: 0.8752 (mm-30) REVERT: 2A 313 GLU cc_start: 0.8839 (mt-10) cc_final: 0.8307 (tp30) REVERT: 2A 381 ARG cc_start: 0.8269 (mpt90) cc_final: 0.7895 (mtm180) REVERT: 2B 252 GLU cc_start: 0.8094 (mt-10) cc_final: 0.7760 (mt-10) REVERT: 2B 291 ARG cc_start: 0.9022 (ttp-110) cc_final: 0.8579 (ptp-110) REVERT: 2B 342 TYR cc_start: 0.8493 (p90) cc_final: 0.8193 (p90) REVERT: 2B 388 MET cc_start: 0.8096 (mtp) cc_final: 0.7872 (mtm) REVERT: 2C 52 LYS cc_start: 0.6473 (tptp) cc_final: 0.6227 (tptp) REVERT: 2C 92 MET cc_start: 0.3714 (tpt) cc_final: 0.2687 (tpt) REVERT: 3A 10 SER cc_start: 0.8784 (OUTLIER) cc_final: 0.8505 (t) REVERT: 3A 293 GLU cc_start: 0.9143 (mp0) cc_final: 0.8862 (mp0) REVERT: 3A 385 ARG cc_start: 0.8765 (mtt180) cc_final: 0.8225 (ptt90) REVERT: 3A 392 LYS cc_start: 0.8255 (mtpp) cc_final: 0.7864 (tttt) REVERT: 3B 37 LYS cc_start: 0.8224 (tmmt) cc_final: 0.7968 (ttmt) REVERT: 3B 93 ARG cc_start: 0.8138 (mtp85) cc_final: 0.7762 (mtm-85) REVERT: 3B 100 ASN cc_start: 0.9098 (t0) cc_final: 0.8544 (t0) REVERT: 3B 102 TRP cc_start: 0.7874 (t60) cc_final: 0.7582 (t60) REVERT: 3B 118 MET cc_start: 0.8126 (mmm) cc_final: 0.7871 (mmm) REVERT: 3B 171 VAL cc_start: 0.9311 (t) cc_final: 0.9031 (p) REVERT: 3B 267 THR cc_start: 0.8805 (m) cc_final: 0.8492 (p) REVERT: 3B 291 ARG cc_start: 0.8917 (mtt90) cc_final: 0.8680 (mtp-110) REVERT: 3B 388 MET cc_start: 0.6646 (mtt) cc_final: 0.6110 (mtt) REVERT: 3B 390 ASP cc_start: 0.8442 (m-30) cc_final: 0.8109 (t0) REVERT: 3C 40 LEU cc_start: 0.4523 (OUTLIER) cc_final: 0.4180 (tt) REVERT: 3C 54 GLU cc_start: 0.6641 (pp20) cc_final: 0.5492 (pt0) REVERT: 3C 146 GLU cc_start: 0.7870 (tp30) cc_final: 0.6556 (pt0) REVERT: 3C 166 LEU cc_start: 0.1893 (OUTLIER) cc_final: 0.1547 (tp) REVERT: 3C 190 ARG cc_start: 0.1728 (mtt180) cc_final: 0.0569 (mtm110) REVERT: 4A 16 ASN cc_start: 0.7752 (m-40) cc_final: 0.7237 (m-40) REVERT: 4A 56 LEU cc_start: 0.8493 (tp) cc_final: 0.8183 (tt) REVERT: 4A 251 THR cc_start: 0.8898 (m) cc_final: 0.8574 (p) REVERT: 4A 253 GLU cc_start: 0.6951 (mt-10) cc_final: 0.6651 (mt-10) REVERT: 4A 349 TRP cc_start: 0.6266 (t-100) cc_final: 0.5908 (t-100) REVERT: 4B 118 MET cc_start: 0.7962 (mmm) cc_final: 0.7615 (mtm) REVERT: 4B 122 ASP cc_start: 0.7572 (m-30) cc_final: 0.7258 (m-30) REVERT: 4B 126 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7467 (mt-10) REVERT: 4B 288 ASP cc_start: 0.7613 (p0) cc_final: 0.7174 (m-30) REVERT: 4B 407 MET cc_start: 0.7660 (ttt) cc_final: 0.7121 (tpp) REVERT: 4B 410 LYS cc_start: 0.8412 (tmtp) cc_final: 0.8001 (ttmm) REVERT: 4C 17 GLU cc_start: 0.5780 (mm-30) cc_final: 0.5055 (tt0) REVERT: 4C 143 GLU cc_start: 0.5706 (OUTLIER) cc_final: 0.4474 (mt-10) REVERT: 4C 174 MET cc_start: -0.0424 (OUTLIER) cc_final: -0.0740 (ptm) REVERT: 4C 198 MET cc_start: 0.1863 (tpt) cc_final: -0.0595 (ptm) REVERT: 5A 38 GLN cc_start: 0.8500 (pt0) cc_final: 0.7887 (mm-40) REVERT: 5A 98 THR cc_start: 0.8547 (m) cc_final: 0.8331 (p) REVERT: 5A 161 GLU cc_start: 0.8575 (tt0) cc_final: 0.8300 (tm-30) REVERT: 5A 251 THR cc_start: 0.9051 (m) cc_final: 0.8385 (p) REVERT: 5A 253 GLU cc_start: 0.8915 (mt-10) cc_final: 0.8624 (pm20) REVERT: 5A 360 GLU cc_start: 0.8708 (pp20) cc_final: 0.8282 (tm-30) REVERT: 5B 2 ARG cc_start: 0.2582 (ptp-170) cc_final: 0.1221 (mpt180) REVERT: 5B 32 GLU cc_start: 0.8246 (mm-30) cc_final: 0.7799 (mt-10) REVERT: 5B 106 TYR cc_start: 0.7864 (t80) cc_final: 0.7603 (t80) REVERT: 5B 118 MET cc_start: 0.8491 (OUTLIER) cc_final: 0.8135 (mmm) REVERT: 5B 164 ARG cc_start: 0.7857 (OUTLIER) cc_final: 0.5789 (tpp80) REVERT: 5B 224 ASP cc_start: 0.9046 (OUTLIER) cc_final: 0.8717 (p0) REVERT: 5B 232 ILE cc_start: 0.9400 (mt) cc_final: 0.9079 (mp) REVERT: 5B 300 THR cc_start: 0.9042 (OUTLIER) cc_final: 0.8666 (p) REVERT: 5B 307 GLN cc_start: 0.8366 (tt0) cc_final: 0.8140 (tt0) REVERT: 5B 310 TYR cc_start: 0.8821 (OUTLIER) cc_final: 0.7955 (m-10) REVERT: 5C 18 GLU cc_start: 0.5424 (mp0) cc_final: 0.4709 (mm-30) REVERT: 5C 174 MET cc_start: 0.2441 (OUTLIER) cc_final: 0.1173 (ptm) REVERT: 5C 237 MET cc_start: 0.1082 (mmp) cc_final: 0.0335 (mmt) REVERT: 6A 72 ASP cc_start: 0.8931 (t0) cc_final: 0.8625 (t70) REVERT: 6A 121 MET cc_start: 0.8503 (mmt) cc_final: 0.8156 (mmm) REVERT: 6A 220 ASN cc_start: 0.8767 (m110) cc_final: 0.8188 (p0) REVERT: 6A 253 GLU cc_start: 0.8539 (OUTLIER) cc_final: 0.8101 (tt0) REVERT: 6A 349 TRP cc_start: 0.7409 (OUTLIER) cc_final: 0.6356 (t-100) REVERT: 6A 359 VAL cc_start: 0.8878 (t) cc_final: 0.8655 (t) REVERT: 6A 421 GLN cc_start: 0.8322 (tp-100) cc_final: 0.7970 (tp40) REVERT: 6A 425 GLN cc_start: 0.8109 (pt0) cc_final: 0.7682 (mm-40) REVERT: 6B 2 ARG cc_start: 0.6840 (mtm110) cc_final: 0.5458 (mmt180) REVERT: 6B 82 MET cc_start: 0.7929 (tpp) cc_final: 0.7499 (tpp) REVERT: 6B 84 GLN cc_start: 0.8686 (mm110) cc_final: 0.8456 (mp10) REVERT: 6B 109 GLU cc_start: 0.8639 (tp30) cc_final: 0.8094 (mt-10) REVERT: 6B 119 ASN cc_start: 0.8092 (m-40) cc_final: 0.7731 (m-40) REVERT: 6B 158 GLN cc_start: 0.8424 (mt0) cc_final: 0.7929 (mm-40) REVERT: 6B 252 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6384 (mm-30) REVERT: 6B 339 TYR cc_start: 0.9084 (m-10) cc_final: 0.8793 (m-80) REVERT: 6C 205 GLN cc_start: 0.1354 (OUTLIER) cc_final: 0.0805 (pt0) REVERT: 7A 74 GLU cc_start: 0.8328 (tt0) cc_final: 0.7830 (pt0) REVERT: 7A 293 GLU cc_start: 0.9042 (tt0) cc_final: 0.8735 (tm-30) REVERT: 7A 324 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8230 (ttt90) REVERT: 7A 381 ARG cc_start: 0.7616 (OUTLIER) cc_final: 0.7148 (ttm-80) REVERT: 7A 388 HIS cc_start: 0.8715 (m-70) cc_final: 0.8511 (m-70) REVERT: 7A 412 GLN cc_start: 0.7559 (tt0) cc_final: 0.7346 (tt0) REVERT: 7A 428 GLN cc_start: 0.8330 (tt0) cc_final: 0.7956 (mt0) REVERT: 7B 3 GLU cc_start: 0.8020 (mm-30) cc_final: 0.7375 (mp0) REVERT: 7B 26 ARG cc_start: 0.8770 (mtp-110) cc_final: 0.8549 (mtp-110) REVERT: 7B 66 LEU cc_start: 0.9275 (OUTLIER) cc_final: 0.8985 (mm) REVERT: 7B 68 ASP cc_start: 0.8218 (t0) cc_final: 0.7932 (t0) REVERT: 7B 70 GLU cc_start: 0.8013 (mt-10) cc_final: 0.7690 (pm20) REVERT: 7C 182 MET cc_start: 0.2737 (mmt) cc_final: 0.2394 (mmt) REVERT: 8A 72 ASP cc_start: 0.8328 (t70) cc_final: 0.8011 (t0) REVERT: 8A 82 LYS cc_start: 0.8111 (mttt) cc_final: 0.7669 (pttp) REVERT: 8A 244 MET cc_start: 0.8418 (mpp) cc_final: 0.8067 (mpp) REVERT: 8A 251 THR cc_start: 0.9111 (m) cc_final: 0.8429 (p) REVERT: 8A 299 LEU cc_start: 0.7688 (mt) cc_final: 0.7471 (mp) REVERT: 8A 390 PHE cc_start: 0.8256 (t80) cc_final: 0.7906 (t80) REVERT: 8A 397 LYS cc_start: 0.8394 (OUTLIER) cc_final: 0.8107 (tptm) REVERT: 8B 82 MET cc_start: 0.8143 (mmm) cc_final: 0.7898 (mmm) REVERT: 8B 115 ASP cc_start: 0.8110 (m-30) cc_final: 0.7899 (t0) REVERT: 8B 178 ASP cc_start: 0.7678 (t0) cc_final: 0.7435 (m-30) REVERT: 8B 247 ASN cc_start: 0.7094 (m-40) cc_final: 0.6882 (m-40) REVERT: 8B 252 GLU cc_start: 0.6199 (mt-10) cc_final: 0.4772 (mm-30) REVERT: 8B 291 ARG cc_start: 0.8584 (tpt170) cc_final: 0.7989 (mtt90) REVERT: 8B 343 MET cc_start: 0.6884 (OUTLIER) cc_final: 0.6653 (tpp) REVERT: 8B 388 MET cc_start: 0.6763 (mtt) cc_final: 0.6437 (mtt) REVERT: 8C 37 ILE cc_start: 0.4838 (OUTLIER) cc_final: 0.4204 (tp) outliers start: 257 outliers final: 196 residues processed: 1343 average time/residue: 0.6521 time to fit residues: 1509.5776 Evaluate side-chains 1341 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 1119 time to evaluate : 8.478 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 10 SER Chi-restraints excluded: chain 1A residue 56 LEU Chi-restraints excluded: chain 1A residue 69 ILE Chi-restraints excluded: chain 1A residue 95 ILE Chi-restraints excluded: chain 1A residue 110 LEU Chi-restraints excluded: chain 1A residue 174 LEU Chi-restraints excluded: chain 1A residue 199 SER Chi-restraints excluded: chain 1A residue 201 ASP Chi-restraints excluded: chain 1A residue 216 HIS Chi-restraints excluded: chain 1A residue 231 LEU Chi-restraints excluded: chain 1A residue 234 THR Chi-restraints excluded: chain 1A residue 255 THR Chi-restraints excluded: chain 1A residue 344 LEU Chi-restraints excluded: chain 1A residue 350 ILE Chi-restraints excluded: chain 1A residue 359 VAL Chi-restraints excluded: chain 1B residue 67 VAL Chi-restraints excluded: chain 1B residue 78 GLU Chi-restraints excluded: chain 1B residue 85 LEU Chi-restraints excluded: chain 1B residue 92 VAL Chi-restraints excluded: chain 1B residue 95 ILE Chi-restraints excluded: chain 1B residue 107 ASN Chi-restraints excluded: chain 1B residue 123 SER Chi-restraints excluded: chain 1B residue 132 GLN Chi-restraints excluded: chain 1B residue 181 VAL Chi-restraints excluded: chain 1B residue 251 SER Chi-restraints excluded: chain 1B residue 364 SER Chi-restraints excluded: chain 1B residue 382 ILE Chi-restraints excluded: chain 1C residue 36 GLN Chi-restraints excluded: chain 1C residue 49 ASP Chi-restraints excluded: chain 2A residue 35 LEU Chi-restraints excluded: chain 2A residue 69 ILE Chi-restraints excluded: chain 2A residue 110 LEU Chi-restraints excluded: chain 2A residue 183 VAL Chi-restraints excluded: chain 2A residue 198 ARG Chi-restraints excluded: chain 2A residue 234 THR Chi-restraints excluded: chain 2A residue 243 SER Chi-restraints excluded: chain 2A residue 251 THR Chi-restraints excluded: chain 2A residue 255 THR Chi-restraints excluded: chain 2A residue 349 TRP Chi-restraints excluded: chain 2A residue 352 THR Chi-restraints excluded: chain 2B residue 2 ARG Chi-restraints excluded: chain 2B residue 4 ILE Chi-restraints excluded: chain 2B residue 49 GLU Chi-restraints excluded: chain 2B residue 65 VAL Chi-restraints excluded: chain 2B residue 67 VAL Chi-restraints excluded: chain 2B residue 73 VAL Chi-restraints excluded: chain 2B residue 92 VAL Chi-restraints excluded: chain 2B residue 95 ILE Chi-restraints excluded: chain 2B residue 100 ASN Chi-restraints excluded: chain 2B residue 117 ILE Chi-restraints excluded: chain 2B residue 123 SER Chi-restraints excluded: chain 2B residue 136 MET Chi-restraints excluded: chain 2B residue 219 SER Chi-restraints excluded: chain 2B residue 381 LEU Chi-restraints excluded: chain 2C residue 39 VAL Chi-restraints excluded: chain 3A residue 6 THR Chi-restraints excluded: chain 3A residue 10 SER Chi-restraints excluded: chain 3A residue 71 VAL Chi-restraints excluded: chain 3A residue 95 ILE Chi-restraints excluded: chain 3A residue 110 LEU Chi-restraints excluded: chain 3A residue 140 LEU Chi-restraints excluded: chain 3A residue 166 ILE Chi-restraints excluded: chain 3A residue 183 VAL Chi-restraints excluded: chain 3A residue 240 ILE Chi-restraints excluded: chain 3A residue 250 LEU Chi-restraints excluded: chain 3A residue 347 THR Chi-restraints excluded: chain 3A residue 349 TRP Chi-restraints excluded: chain 3A residue 350 ILE Chi-restraints excluded: chain 3B residue 9 VAL Chi-restraints excluded: chain 3B residue 51 PHE Chi-restraints excluded: chain 3B residue 55 VAL Chi-restraints excluded: chain 3B residue 67 VAL Chi-restraints excluded: chain 3B residue 85 LEU Chi-restraints excluded: chain 3B residue 95 ILE Chi-restraints excluded: chain 3B residue 173 SER Chi-restraints excluded: chain 3B residue 326 VAL Chi-restraints excluded: chain 3B residue 382 ILE Chi-restraints excluded: chain 3C residue 3 THR Chi-restraints excluded: chain 3C residue 40 LEU Chi-restraints excluded: chain 3C residue 61 LEU Chi-restraints excluded: chain 3C residue 166 LEU Chi-restraints excluded: chain 3C residue 237 MET Chi-restraints excluded: chain 4A residue 6 THR Chi-restraints excluded: chain 4A residue 51 SER Chi-restraints excluded: chain 4A residue 69 ILE Chi-restraints excluded: chain 4A residue 77 VAL Chi-restraints excluded: chain 4A residue 110 LEU Chi-restraints excluded: chain 4A residue 124 LEU Chi-restraints excluded: chain 4A residue 143 ILE Chi-restraints excluded: chain 4A residue 174 LEU Chi-restraints excluded: chain 4A residue 193 LEU Chi-restraints excluded: chain 4A residue 234 THR Chi-restraints excluded: chain 4A residue 256 LEU Chi-restraints excluded: chain 4A residue 268 SER Chi-restraints excluded: chain 4A residue 296 ILE Chi-restraints excluded: chain 4A residue 321 VAL Chi-restraints excluded: chain 4A residue 370 MET Chi-restraints excluded: chain 4B residue 9 VAL Chi-restraints excluded: chain 4B residue 67 VAL Chi-restraints excluded: chain 4B residue 73 VAL Chi-restraints excluded: chain 4B residue 91 ILE Chi-restraints excluded: chain 4B residue 95 ILE Chi-restraints excluded: chain 4B residue 135 LEU Chi-restraints excluded: chain 4B residue 162 LYS Chi-restraints excluded: chain 4B residue 326 VAL Chi-restraints excluded: chain 4B residue 382 ILE Chi-restraints excluded: chain 4C residue 143 GLU Chi-restraints excluded: chain 4C residue 174 MET Chi-restraints excluded: chain 4C residue 237 MET Chi-restraints excluded: chain 5A residue 56 LEU Chi-restraints excluded: chain 5A residue 69 ILE Chi-restraints excluded: chain 5A residue 141 HIS Chi-restraints excluded: chain 5A residue 199 SER Chi-restraints excluded: chain 5A residue 220 ASN Chi-restraints excluded: chain 5A residue 234 THR Chi-restraints excluded: chain 5A residue 244 MET Chi-restraints excluded: chain 5A residue 289 GLU Chi-restraints excluded: chain 5A residue 349 TRP Chi-restraints excluded: chain 5B residue 25 LEU Chi-restraints excluded: chain 5B residue 35 THR Chi-restraints excluded: chain 5B residue 73 VAL Chi-restraints excluded: chain 5B residue 92 VAL Chi-restraints excluded: chain 5B residue 117 ILE Chi-restraints excluded: chain 5B residue 118 MET Chi-restraints excluded: chain 5B residue 128 THR Chi-restraints excluded: chain 5B residue 135 LEU Chi-restraints excluded: chain 5B residue 164 ARG Chi-restraints excluded: chain 5B residue 166 PHE Chi-restraints excluded: chain 5B residue 167 THR Chi-restraints excluded: chain 5B residue 209 PHE Chi-restraints excluded: chain 5B residue 216 LEU Chi-restraints excluded: chain 5B residue 224 ASP Chi-restraints excluded: chain 5B residue 248 THR Chi-restraints excluded: chain 5B residue 255 THR Chi-restraints excluded: chain 5B residue 300 THR Chi-restraints excluded: chain 5B residue 310 TYR Chi-restraints excluded: chain 5B residue 341 SER Chi-restraints excluded: chain 5B residue 400 ASN Chi-restraints excluded: chain 5C residue 57 TYR Chi-restraints excluded: chain 5C residue 112 GLU Chi-restraints excluded: chain 5C residue 115 ASP Chi-restraints excluded: chain 5C residue 124 LEU Chi-restraints excluded: chain 5C residue 174 MET Chi-restraints excluded: chain 6A residue 3 VAL Chi-restraints excluded: chain 6A residue 6 THR Chi-restraints excluded: chain 6A residue 10 SER Chi-restraints excluded: chain 6A residue 35 LEU Chi-restraints excluded: chain 6A residue 38 GLN Chi-restraints excluded: chain 6A residue 51 SER Chi-restraints excluded: chain 6A residue 63 SER Chi-restraints excluded: chain 6A residue 95 ILE Chi-restraints excluded: chain 6A residue 140 LEU Chi-restraints excluded: chain 6A residue 147 THR Chi-restraints excluded: chain 6A residue 159 LEU Chi-restraints excluded: chain 6A residue 171 CYS Chi-restraints excluded: chain 6A residue 176 SER Chi-restraints excluded: chain 6A residue 181 SER Chi-restraints excluded: chain 6A residue 226 VAL Chi-restraints excluded: chain 6A residue 253 GLU Chi-restraints excluded: chain 6A residue 256 LEU Chi-restraints excluded: chain 6A residue 305 VAL Chi-restraints excluded: chain 6A residue 349 TRP Chi-restraints excluded: chain 6B residue 92 VAL Chi-restraints excluded: chain 6B residue 95 ILE Chi-restraints excluded: chain 6B residue 100 ASN Chi-restraints excluded: chain 6B residue 114 ILE Chi-restraints excluded: chain 6B residue 128 THR Chi-restraints excluded: chain 6B residue 137 THR Chi-restraints excluded: chain 6B residue 194 LEU Chi-restraints excluded: chain 6B residue 201 VAL Chi-restraints excluded: chain 6B residue 247 ASN Chi-restraints excluded: chain 6C residue 3 THR Chi-restraints excluded: chain 6C residue 61 LEU Chi-restraints excluded: chain 6C residue 169 LEU Chi-restraints excluded: chain 6C residue 198 MET Chi-restraints excluded: chain 6C residue 205 GLN Chi-restraints excluded: chain 7A residue 3 VAL Chi-restraints excluded: chain 7A residue 138 ILE Chi-restraints excluded: chain 7A residue 196 LEU Chi-restraints excluded: chain 7A residue 260 LEU Chi-restraints excluded: chain 7A residue 324 ARG Chi-restraints excluded: chain 7A residue 347 THR Chi-restraints excluded: chain 7A residue 348 TYR Chi-restraints excluded: chain 7A residue 349 TRP Chi-restraints excluded: chain 7A residue 381 ARG Chi-restraints excluded: chain 7A residue 391 ASP Chi-restraints excluded: chain 7B residue 18 ASP Chi-restraints excluded: chain 7B residue 66 LEU Chi-restraints excluded: chain 7B residue 73 VAL Chi-restraints excluded: chain 7B residue 82 MET Chi-restraints excluded: chain 7B residue 89 SER Chi-restraints excluded: chain 7B residue 92 VAL Chi-restraints excluded: chain 7B residue 95 ILE Chi-restraints excluded: chain 7B residue 108 VAL Chi-restraints excluded: chain 7B residue 176 ILE Chi-restraints excluded: chain 7B residue 248 THR Chi-restraints excluded: chain 7B residue 250 LEU Chi-restraints excluded: chain 7B residue 326 VAL Chi-restraints excluded: chain 7B residue 374 ILE Chi-restraints excluded: chain 7C residue 17 GLU Chi-restraints excluded: chain 8A residue 5 ASN Chi-restraints excluded: chain 8A residue 110 LEU Chi-restraints excluded: chain 8A residue 122 SER Chi-restraints excluded: chain 8A residue 147 THR Chi-restraints excluded: chain 8A residue 168 VAL Chi-restraints excluded: chain 8A residue 179 VAL Chi-restraints excluded: chain 8A residue 195 THR Chi-restraints excluded: chain 8A residue 255 THR Chi-restraints excluded: chain 8A residue 349 TRP Chi-restraints excluded: chain 8A residue 397 LYS Chi-restraints excluded: chain 8B residue 4 ILE Chi-restraints excluded: chain 8B residue 7 ILE Chi-restraints excluded: chain 8B residue 36 LEU Chi-restraints excluded: chain 8B residue 50 VAL Chi-restraints excluded: chain 8B residue 61 VAL Chi-restraints excluded: chain 8B residue 156 LEU Chi-restraints excluded: chain 8B residue 232 ILE Chi-restraints excluded: chain 8B residue 314 SER Chi-restraints excluded: chain 8B residue 343 MET Chi-restraints excluded: chain 8C residue 3 THR Chi-restraints excluded: chain 8C residue 37 ILE Chi-restraints excluded: chain 8C residue 54 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 504 optimal weight: 7.9990 chunk 812 optimal weight: 0.9990 chunk 496 optimal weight: 0.4980 chunk 385 optimal weight: 0.9990 chunk 565 optimal weight: 0.0070 chunk 852 optimal weight: 20.0000 chunk 784 optimal weight: 6.9990 chunk 679 optimal weight: 0.9990 chunk 70 optimal weight: 0.9980 chunk 524 optimal weight: 7.9990 chunk 416 optimal weight: 40.0000 overall best weight: 0.7002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1A 412 GLN ** 1A 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1B 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2B 307 GLN ** 2C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2C 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3A 133 ASN ** 3A 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 53 HIS 3B 116 GLN ** 3B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3B 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 361 GLN 4B 100 ASN 4B 196 ASN ** 5A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 220 ASN 5B 281 GLN ** 6A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6A 388 HIS 6A 395 GLN ** 6B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6C 36 GLN 6C 205 GLN ** 7A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7A 395 GLN ** 7B 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7B 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8A 262 ASN ** 8B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 256 ASN ** 8B 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8C 45 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6851 moved from start: 0.9295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 68720 Z= 0.194 Angle : 0.687 11.089 93120 Z= 0.336 Chirality : 0.044 0.324 10408 Planarity : 0.005 0.117 12096 Dihedral : 6.877 179.717 9571 Min Nonbonded Distance : 2.325 Molprobity Statistics. All-atom Clashscore : 15.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.04 % Favored : 94.96 % Rotamer: Outliers : 2.75 % Allowed : 23.64 % Favored : 73.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.10 % Twisted Proline : 1.25 % Twisted General : 0.18 % 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: -0.79 (0.09), residues: 8568 helix: 0.61 (0.08), residues: 4704 sheet: -2.25 (0.16), residues: 1000 loop : -1.68 (0.12), residues: 2864 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP8A 349 HIS 0.014 0.001 HIS6A 388 PHE 0.026 0.001 PHE7A 151 TYR 0.029 0.001 TYR3A 323 ARG 0.013 0.001 ARG7B 56 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1453 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 1259 time to evaluate : 5.727 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 79 ASP cc_start: 0.8621 (m-30) cc_final: 0.8163 (t0) REVERT: 1A 99 GLU cc_start: 0.8522 (mt-10) cc_final: 0.8239 (mm-30) REVERT: 1A 115 GLU cc_start: 0.8853 (tm-30) cc_final: 0.8437 (tt0) REVERT: 1A 207 ASP cc_start: 0.8432 (t0) cc_final: 0.8102 (m-30) REVERT: 1A 313 GLU cc_start: 0.9218 (mt-10) cc_final: 0.8879 (tp30) REVERT: 1A 342 GLU cc_start: 0.8998 (tp30) cc_final: 0.8790 (pm20) REVERT: 1A 410 GLU cc_start: 0.8392 (mt-10) cc_final: 0.7853 (tm-30) REVERT: 1A 423 LEU cc_start: 0.8065 (tp) cc_final: 0.7853 (tt) REVERT: 1B 70 GLU cc_start: 0.8523 (mm-30) cc_final: 0.7928 (pm20) REVERT: 1B 100 ASN cc_start: 0.8801 (m110) cc_final: 0.7867 (t0) REVERT: 1B 111 GLU cc_start: 0.8466 (mm-30) cc_final: 0.8207 (pm20) REVERT: 1B 164 ARG cc_start: 0.7775 (mmt-90) cc_final: 0.7452 (mmt-90) REVERT: 1B 338 ASN cc_start: 0.8363 (t0) cc_final: 0.7903 (p0) REVERT: 1B 339 TYR cc_start: 0.8719 (m-80) cc_final: 0.8472 (m-80) REVERT: 1C 18 GLU cc_start: 0.6078 (mm-30) cc_final: 0.5744 (mm-30) REVERT: 1C 29 ARG cc_start: 0.7234 (ttm170) cc_final: 0.6914 (tpt-90) REVERT: 1C 234 ARG cc_start: 0.2751 (mtp180) cc_final: 0.1233 (mmt90) REVERT: 2A 82 LYS cc_start: 0.8240 (mtpp) cc_final: 0.7954 (mttt) REVERT: 2A 115 GLU cc_start: 0.8934 (tp30) cc_final: 0.8552 (mt-10) REVERT: 2A 119 GLU cc_start: 0.8276 (tt0) cc_final: 0.8055 (tp30) REVERT: 2A 121 MET cc_start: 0.8752 (mmm) cc_final: 0.8369 (mmt) REVERT: 2A 161 GLU cc_start: 0.8540 (tm-30) cc_final: 0.8316 (mt-10) REVERT: 2A 198 ARG cc_start: 0.8551 (OUTLIER) cc_final: 0.8231 (ttm-80) REVERT: 2A 258 GLU cc_start: 0.8100 (tt0) cc_final: 0.7648 (mt-10) REVERT: 2A 293 GLU cc_start: 0.9364 (tt0) cc_final: 0.8670 (mm-30) REVERT: 2A 313 GLU cc_start: 0.8618 (mt-10) cc_final: 0.8055 (tp30) REVERT: 2A 381 ARG cc_start: 0.8219 (mpt90) cc_final: 0.7855 (mtm180) REVERT: 2A 401 ASN cc_start: 0.7817 (p0) cc_final: 0.7504 (p0) REVERT: 2B 252 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7564 (mt-10) REVERT: 2B 300 THR cc_start: 0.9236 (m) cc_final: 0.8996 (p) REVERT: 2B 388 MET cc_start: 0.8076 (mtp) cc_final: 0.7858 (mtm) REVERT: 2C 92 MET cc_start: 0.3642 (tpt) cc_final: 0.2618 (tpt) REVERT: 3A 10 SER cc_start: 0.8712 (OUTLIER) cc_final: 0.8240 (p) REVERT: 3A 385 ARG cc_start: 0.8586 (mtt180) cc_final: 0.8199 (ptt90) REVERT: 3A 392 LYS cc_start: 0.8192 (mtpp) cc_final: 0.7795 (tttt) REVERT: 3B 88 GLU cc_start: 0.7300 (tp30) cc_final: 0.7019 (tp30) REVERT: 3B 118 MET cc_start: 0.8148 (mmm) cc_final: 0.7891 (mmm) REVERT: 3B 171 VAL cc_start: 0.9248 (t) cc_final: 0.8916 (p) REVERT: 3B 388 MET cc_start: 0.6610 (mtt) cc_final: 0.6097 (mtt) REVERT: 3B 390 ASP cc_start: 0.8347 (m-30) cc_final: 0.8050 (t0) REVERT: 3C 40 LEU cc_start: 0.4559 (OUTLIER) cc_final: 0.4161 (tt) REVERT: 3C 54 GLU cc_start: 0.6619 (pp20) cc_final: 0.5712 (pt0) REVERT: 3C 146 GLU cc_start: 0.7890 (tp30) cc_final: 0.6591 (pt0) REVERT: 3C 166 LEU cc_start: 0.1794 (OUTLIER) cc_final: 0.1473 (tp) REVERT: 4A 16 ASN cc_start: 0.7388 (m-40) cc_final: 0.6965 (m-40) REVERT: 4A 231 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8592 (mm) REVERT: 4A 251 THR cc_start: 0.8775 (m) cc_final: 0.8433 (p) REVERT: 4A 344 LEU cc_start: 0.8097 (OUTLIER) cc_final: 0.7781 (mt) REVERT: 4B 118 MET cc_start: 0.7815 (mmm) cc_final: 0.7476 (mtm) REVERT: 4B 122 ASP cc_start: 0.7427 (m-30) cc_final: 0.7193 (m-30) REVERT: 4B 126 GLU cc_start: 0.7572 (mm-30) cc_final: 0.7131 (mt-10) REVERT: 4B 288 ASP cc_start: 0.7704 (p0) cc_final: 0.7173 (m-30) REVERT: 4B 291 ARG cc_start: 0.8725 (mtt90) cc_final: 0.7890 (mtm-85) REVERT: 4B 407 MET cc_start: 0.7524 (ttt) cc_final: 0.6968 (tpp) REVERT: 4B 410 LYS cc_start: 0.8320 (tmtp) cc_final: 0.8015 (ttmm) REVERT: 4C 143 GLU cc_start: 0.5461 (OUTLIER) cc_final: 0.4334 (mt-10) REVERT: 4C 174 MET cc_start: -0.0367 (OUTLIER) cc_final: -0.0870 (ptm) REVERT: 4C 198 MET cc_start: 0.1620 (tpt) cc_final: -0.0650 (ptm) REVERT: 4C 237 MET cc_start: 0.2249 (OUTLIER) cc_final: 0.1928 (ppp) REVERT: 5A 98 THR cc_start: 0.8410 (m) cc_final: 0.8204 (p) REVERT: 5A 121 MET cc_start: 0.8483 (mmt) cc_final: 0.8030 (mmt) REVERT: 5A 161 GLU cc_start: 0.8364 (tt0) cc_final: 0.8064 (tm-30) REVERT: 5A 251 THR cc_start: 0.9050 (m) cc_final: 0.8461 (p) REVERT: 5A 253 GLU cc_start: 0.8939 (mt-10) cc_final: 0.8482 (pm20) REVERT: 5A 360 GLU cc_start: 0.8725 (pp20) cc_final: 0.8233 (tm-30) REVERT: 5B 2 ARG cc_start: 0.2632 (ptp-170) cc_final: 0.1329 (mpt180) REVERT: 5B 60 TYR cc_start: 0.7566 (m-80) cc_final: 0.7347 (m-80) REVERT: 5B 100 ASN cc_start: 0.8739 (m-40) cc_final: 0.7861 (t0) REVERT: 5B 106 TYR cc_start: 0.7630 (t80) cc_final: 0.7332 (t80) REVERT: 5B 118 MET cc_start: 0.8429 (OUTLIER) cc_final: 0.8169 (mmm) REVERT: 5B 158 GLN cc_start: 0.8239 (mt0) cc_final: 0.7906 (mm-40) REVERT: 5B 164 ARG cc_start: 0.7797 (OUTLIER) cc_final: 0.7558 (tpp80) REVERT: 5B 224 ASP cc_start: 0.9058 (OUTLIER) cc_final: 0.8737 (p0) REVERT: 5B 232 ILE cc_start: 0.9397 (mt) cc_final: 0.9016 (mp) REVERT: 5B 297 ASP cc_start: 0.9317 (p0) cc_final: 0.8913 (m-30) REVERT: 5B 300 THR cc_start: 0.9013 (OUTLIER) cc_final: 0.8699 (p) REVERT: 5B 307 GLN cc_start: 0.8231 (tt0) cc_final: 0.7981 (tt0) REVERT: 5B 330 MET cc_start: 0.8707 (mmp) cc_final: 0.8089 (mmt) REVERT: 5C 18 GLU cc_start: 0.5242 (mp0) cc_final: 0.4647 (mm-30) REVERT: 5C 174 MET cc_start: 0.1984 (OUTLIER) cc_final: 0.0991 (ptm) REVERT: 5C 237 MET cc_start: 0.1117 (mmp) cc_final: 0.0341 (mmt) REVERT: 6A 72 ASP cc_start: 0.8885 (t0) cc_final: 0.8515 (t70) REVERT: 6A 121 MET cc_start: 0.8330 (mmt) cc_final: 0.8104 (mmm) REVERT: 6A 220 ASN cc_start: 0.8595 (m110) cc_final: 0.8004 (p0) REVERT: 6A 253 GLU cc_start: 0.8406 (OUTLIER) cc_final: 0.8016 (tt0) REVERT: 6A 349 TRP cc_start: 0.7384 (OUTLIER) cc_final: 0.6398 (t-100) REVERT: 6A 421 GLN cc_start: 0.8353 (tp-100) cc_final: 0.7952 (tp40) REVERT: 6A 425 GLN cc_start: 0.8021 (pt0) cc_final: 0.7600 (mm-40) REVERT: 6B 84 GLN cc_start: 0.8663 (mm110) cc_final: 0.8406 (mt0) REVERT: 6B 88 GLU cc_start: 0.8712 (mm-30) cc_final: 0.8157 (mm-30) REVERT: 6B 109 GLU cc_start: 0.8463 (tp30) cc_final: 0.8199 (mt-10) REVERT: 6B 119 ASN cc_start: 0.8176 (m-40) cc_final: 0.7789 (m-40) REVERT: 6B 158 GLN cc_start: 0.8327 (mt0) cc_final: 0.7850 (mm-40) REVERT: 6B 252 GLU cc_start: 0.7130 (mt-10) cc_final: 0.6413 (mm-30) REVERT: 6B 339 TYR cc_start: 0.9107 (m-10) cc_final: 0.8807 (m-80) REVERT: 6C 205 GLN cc_start: 0.1450 (OUTLIER) cc_final: 0.0962 (pt0) REVERT: 7A 74 GLU cc_start: 0.8310 (tt0) cc_final: 0.7863 (pt0) REVERT: 7A 293 GLU cc_start: 0.9011 (tt0) cc_final: 0.8781 (tm-30) REVERT: 7A 324 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7962 (ttt90) REVERT: 7A 381 ARG cc_start: 0.7551 (OUTLIER) cc_final: 0.7104 (ttm-80) REVERT: 7A 387 CYS cc_start: 0.8506 (m) cc_final: 0.7930 (m) REVERT: 7A 388 HIS cc_start: 0.8635 (m-70) cc_final: 0.8407 (m-70) REVERT: 7A 428 GLN cc_start: 0.8263 (tt0) cc_final: 0.7907 (mt0) REVERT: 7B 3 GLU cc_start: 0.7985 (mm-30) cc_final: 0.7414 (mp0) REVERT: 7B 26 ARG cc_start: 0.8692 (mtp-110) cc_final: 0.8456 (mtp-110) REVERT: 7B 66 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8717 (mm) REVERT: 7B 70 GLU cc_start: 0.7680 (mt-10) cc_final: 0.7280 (pm20) REVERT: 7B 226 ASN cc_start: 0.8457 (m-40) cc_final: 0.7679 (m-40) REVERT: 7C 182 MET cc_start: 0.2281 (mmt) cc_final: 0.2038 (mmt) REVERT: 8A 72 ASP cc_start: 0.8270 (t70) cc_final: 0.7884 (t0) REVERT: 8A 82 LYS cc_start: 0.8064 (mttt) cc_final: 0.7628 (pttp) REVERT: 8A 244 MET cc_start: 0.8276 (mpp) cc_final: 0.7936 (mpp) REVERT: 8A 251 THR cc_start: 0.9098 (m) cc_final: 0.8361 (p) REVERT: 8B 70 GLU cc_start: 0.8518 (pt0) cc_final: 0.8241 (pp20) REVERT: 8B 108 VAL cc_start: 0.8007 (t) cc_final: 0.7689 (t) REVERT: 8B 115 ASP cc_start: 0.8006 (m-30) cc_final: 0.7803 (t0) REVERT: 8B 252 GLU cc_start: 0.6049 (mt-10) cc_final: 0.4558 (mm-30) REVERT: 8B 291 ARG cc_start: 0.8662 (tpt170) cc_final: 0.8060 (mtt90) REVERT: 8B 343 MET cc_start: 0.6874 (OUTLIER) cc_final: 0.6581 (tpp) REVERT: 8B 388 MET cc_start: 0.6826 (mtt) cc_final: 0.6452 (mtt) outliers start: 194 outliers final: 138 residues processed: 1380 average time/residue: 0.6361 time to fit residues: 1503.5792 Evaluate side-chains 1294 residues out of total 7072 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 1135 time to evaluate : 5.722 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 10 SER Chi-restraints excluded: chain 1A residue 56 LEU Chi-restraints excluded: chain 1A residue 69 ILE Chi-restraints excluded: chain 1A residue 95 ILE Chi-restraints excluded: chain 1A residue 174 LEU Chi-restraints excluded: chain 1A residue 199 SER Chi-restraints excluded: chain 1A residue 216 HIS Chi-restraints excluded: chain 1A residue 231 LEU Chi-restraints excluded: chain 1A residue 255 THR Chi-restraints excluded: chain 1A residue 350 ILE Chi-restraints excluded: chain 1B residue 85 LEU Chi-restraints excluded: chain 1B residue 92 VAL Chi-restraints excluded: chain 1B residue 95 ILE Chi-restraints excluded: chain 1B residue 123 SER Chi-restraints excluded: chain 1B residue 181 VAL Chi-restraints excluded: chain 1C residue 36 GLN Chi-restraints excluded: chain 2A residue 35 LEU Chi-restraints excluded: chain 2A residue 69 ILE Chi-restraints excluded: chain 2A residue 110 LEU Chi-restraints excluded: chain 2A residue 198 ARG Chi-restraints excluded: chain 2A residue 205 ILE Chi-restraints excluded: chain 2A residue 243 SER Chi-restraints excluded: chain 2A residue 255 THR Chi-restraints excluded: chain 2A residue 349 TRP Chi-restraints excluded: chain 2A residue 352 THR Chi-restraints excluded: chain 2B residue 4 ILE Chi-restraints excluded: chain 2B residue 49 GLU Chi-restraints excluded: chain 2B residue 61 VAL Chi-restraints excluded: chain 2B residue 65 VAL Chi-restraints excluded: chain 2B residue 67 VAL Chi-restraints excluded: chain 2B residue 73 VAL Chi-restraints excluded: chain 2B residue 92 VAL Chi-restraints excluded: chain 2B residue 95 ILE Chi-restraints excluded: chain 2B residue 100 ASN Chi-restraints excluded: chain 2B residue 117 ILE Chi-restraints excluded: chain 2B residue 381 LEU Chi-restraints excluded: chain 3A residue 10 SER Chi-restraints excluded: chain 3A residue 71 VAL Chi-restraints excluded: chain 3A residue 95 ILE Chi-restraints excluded: chain 3A residue 110 LEU Chi-restraints excluded: chain 3A residue 133 ASN Chi-restraints excluded: chain 3A residue 140 LEU Chi-restraints excluded: chain 3A residue 166 ILE Chi-restraints excluded: chain 3A residue 183 VAL Chi-restraints excluded: chain 3A residue 250 LEU Chi-restraints excluded: chain 3A residue 312 MET Chi-restraints excluded: chain 3A residue 349 TRP Chi-restraints excluded: chain 3B residue 9 VAL Chi-restraints excluded: chain 3B residue 51 PHE Chi-restraints excluded: chain 3B residue 55 VAL Chi-restraints excluded: chain 3B residue 67 VAL Chi-restraints excluded: chain 3B residue 85 LEU Chi-restraints excluded: chain 3B residue 173 SER Chi-restraints excluded: chain 3B residue 326 VAL Chi-restraints excluded: chain 3C residue 3 THR Chi-restraints excluded: chain 3C residue 40 LEU Chi-restraints excluded: chain 3C residue 61 LEU Chi-restraints excluded: chain 3C residue 166 LEU Chi-restraints excluded: chain 3C residue 237 MET Chi-restraints excluded: chain 4A residue 69 ILE Chi-restraints excluded: chain 4A residue 110 LEU Chi-restraints excluded: chain 4A residue 143 ILE Chi-restraints excluded: chain 4A residue 174 LEU Chi-restraints excluded: chain 4A residue 193 LEU Chi-restraints excluded: chain 4A residue 231 LEU Chi-restraints excluded: chain 4A residue 234 THR Chi-restraints excluded: chain 4A residue 256 LEU Chi-restraints excluded: chain 4A residue 296 ILE Chi-restraints excluded: chain 4A residue 344 LEU Chi-restraints excluded: chain 4A residue 370 MET Chi-restraints excluded: chain 4B residue 9 VAL Chi-restraints excluded: chain 4B residue 67 VAL Chi-restraints excluded: chain 4B residue 91 ILE Chi-restraints excluded: chain 4B residue 95 ILE Chi-restraints excluded: chain 4B residue 382 ILE Chi-restraints excluded: chain 4C residue 49 ASP Chi-restraints excluded: chain 4C residue 143 GLU Chi-restraints excluded: chain 4C residue 174 MET Chi-restraints excluded: chain 4C residue 237 MET Chi-restraints excluded: chain 5A residue 56 LEU Chi-restraints excluded: chain 5A residue 69 ILE Chi-restraints excluded: chain 5A residue 122 SER Chi-restraints excluded: chain 5A residue 141 HIS Chi-restraints excluded: chain 5A residue 211 LEU Chi-restraints excluded: chain 5A residue 220 ASN Chi-restraints excluded: chain 5A residue 234 THR Chi-restraints excluded: chain 5A residue 289 GLU Chi-restraints excluded: chain 5A residue 349 TRP Chi-restraints excluded: chain 5B residue 68 ASP Chi-restraints excluded: chain 5B residue 92 VAL Chi-restraints excluded: chain 5B residue 118 MET Chi-restraints excluded: chain 5B residue 128 THR Chi-restraints excluded: chain 5B residue 135 LEU Chi-restraints excluded: chain 5B residue 164 ARG Chi-restraints excluded: chain 5B residue 166 PHE Chi-restraints excluded: chain 5B residue 167 THR Chi-restraints excluded: chain 5B residue 216 LEU Chi-restraints excluded: chain 5B residue 224 ASP Chi-restraints excluded: chain 5B residue 248 THR Chi-restraints excluded: chain 5B residue 255 THR Chi-restraints excluded: chain 5B residue 300 THR Chi-restraints excluded: chain 5B residue 400 ASN Chi-restraints excluded: chain 5C residue 115 ASP Chi-restraints excluded: chain 5C residue 174 MET Chi-restraints excluded: chain 6A residue 3 VAL Chi-restraints excluded: chain 6A residue 10 SER Chi-restraints excluded: chain 6A residue 35 LEU Chi-restraints excluded: chain 6A residue 51 SER Chi-restraints excluded: chain 6A residue 95 ILE Chi-restraints excluded: chain 6A residue 147 THR Chi-restraints excluded: chain 6A residue 159 LEU Chi-restraints excluded: chain 6A residue 171 CYS Chi-restraints excluded: chain 6A residue 176 SER Chi-restraints excluded: chain 6A residue 253 GLU Chi-restraints excluded: chain 6A residue 256 LEU Chi-restraints excluded: chain 6A residue 305 VAL Chi-restraints excluded: chain 6A residue 349 TRP Chi-restraints excluded: chain 6B residue 92 VAL Chi-restraints excluded: chain 6B residue 95 ILE Chi-restraints excluded: chain 6B residue 100 ASN Chi-restraints excluded: chain 6B residue 128 THR Chi-restraints excluded: chain 6B residue 137 THR Chi-restraints excluded: chain 6B residue 194 LEU Chi-restraints excluded: chain 6B residue 247 ASN Chi-restraints excluded: chain 6C residue 61 LEU Chi-restraints excluded: chain 6C residue 169 LEU Chi-restraints excluded: chain 6C residue 198 MET Chi-restraints excluded: chain 6C residue 205 GLN Chi-restraints excluded: chain 7A residue 138 ILE Chi-restraints excluded: chain 7A residue 147 THR Chi-restraints excluded: chain 7A residue 196 LEU Chi-restraints excluded: chain 7A residue 260 LEU Chi-restraints excluded: chain 7A residue 324 ARG Chi-restraints excluded: chain 7A residue 347 THR Chi-restraints excluded: chain 7A residue 349 TRP Chi-restraints excluded: chain 7A residue 381 ARG Chi-restraints excluded: chain 7A residue 391 ASP Chi-restraints excluded: chain 7B residue 9 VAL Chi-restraints excluded: chain 7B residue 66 LEU Chi-restraints excluded: chain 7B residue 82 MET Chi-restraints excluded: chain 7B residue 95 ILE Chi-restraints excluded: chain 7B residue 250 LEU Chi-restraints excluded: chain 7B residue 326 VAL Chi-restraints excluded: chain 7B residue 374 ILE Chi-restraints excluded: chain 7C residue 17 GLU Chi-restraints excluded: chain 8A residue 5 ASN Chi-restraints excluded: chain 8A residue 110 LEU Chi-restraints excluded: chain 8A residue 147 THR Chi-restraints excluded: chain 8A residue 168 VAL Chi-restraints excluded: chain 8A residue 179 VAL Chi-restraints excluded: chain 8A residue 195 THR Chi-restraints excluded: chain 8A residue 349 TRP Chi-restraints excluded: chain 8B residue 7 ILE Chi-restraints excluded: chain 8B residue 36 LEU Chi-restraints excluded: chain 8B residue 50 VAL Chi-restraints excluded: chain 8B residue 61 VAL Chi-restraints excluded: chain 8B residue 95 ILE Chi-restraints excluded: chain 8B residue 314 SER Chi-restraints excluded: chain 8B residue 343 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 539 optimal weight: 0.0870 chunk 723 optimal weight: 10.0000 chunk 208 optimal weight: 30.0000 chunk 626 optimal weight: 6.9990 chunk 100 optimal weight: 9.9990 chunk 188 optimal weight: 1.9990 chunk 680 optimal weight: 3.9990 chunk 284 optimal weight: 0.7980 chunk 698 optimal weight: 8.9990 chunk 86 optimal weight: 30.0000 chunk 125 optimal weight: 0.9980 overall best weight: 1.5762 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1A 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 285 ASN 2A 17 GLN ** 2B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2B 371 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2B 391 ASN ** 2C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2C 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3A 133 ASN ** 3A 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3A 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 53 HIS 3B 116 GLN ** 3B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3B 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3B 392 HIS ** 4A 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 361 GLN ** 4B 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 84 GLN 4B 205 ASN ** 5A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 413 ASN ** 6A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6A 48 ASN ** 6A 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6A 395 GLN ** 6B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6C 164 ASN 6C 205 GLN ** 7A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7B 196 ASN ** 7B 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8B 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8B 256 ASN 8B 264 HIS 8B 420 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4444 r_free = 0.4444 target = 0.197686 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3963 r_free = 0.3963 target = 0.155092 restraints weight = 102613.052| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3940 r_free = 0.3940 target = 0.154996 restraints weight = 76122.734| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3966 r_free = 0.3966 target = 0.157005 restraints weight = 57086.942| |-----------------------------------------------------------------------------| r_work (final): 0.3968 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7350 moved from start: 0.9405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 68720 Z= 0.231 Angle : 0.707 12.733 93120 Z= 0.347 Chirality : 0.045 0.408 10408 Planarity : 0.005 0.116 12096 Dihedral : 6.918 179.656 9571 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 16.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 2.61 % Allowed : 24.38 % Favored : 73.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.10 % Twisted Proline : 0.94 % Twisted General : 0.17 % 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: -0.82 (0.09), residues: 8568 helix: 0.59 (0.08), residues: 4744 sheet: -2.23 (0.16), residues: 1016 loop : -1.74 (0.12), residues: 2808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP3B 102 HIS 0.012 0.001 HIS3A 388 PHE 0.026 0.001 PHE7A 206 TYR 0.027 0.002 TYR3A 323 ARG 0.011 0.001 ARG2B 26 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 23374.11 seconds wall clock time: 402 minutes 36.85 seconds (24156.85 seconds total)