Starting phenix.real_space_refine on Fri Sep 27 07:06:15 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/09_2024/6ks6_0758.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/09_2024/6ks6_0758.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.99 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/09_2024/6ks6_0758.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/09_2024/6ks6_0758.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/09_2024/6ks6_0758.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/09_2024/6ks6_0758.cif" } resolution = 2.99 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= 0.001 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: 8 Type Number sf(0) Gaussians Al 14 5.89 5 P 32 5.49 5 Mg 16 5.21 5 S 326 5.16 5 C 40920 2.51 5 N 11348 2.21 5 O 12816 1.98 5 F 42 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 55 residue(s): 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 65514 Number of models: 1 Model: "" Number of chains: 46 Chain: "a" Number of atoms: 4129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 546, 4129 Classifications: {'peptide': 546} Link IDs: {'PTRANS': 12, 'TRANS': 533} Chain breaks: 1 Chain: "A" Number of atoms: 4158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 550, 4158 Classifications: {'peptide': 550} Link IDs: {'PTRANS': 12, 'TRANS': 537} Chain: "b" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 518, 3937 Classifications: {'peptide': 518} Link IDs: {'PTRANS': 10, 'TRANS': 507} Chain: "B" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 518, 3937 Classifications: {'peptide': 518} Link IDs: {'PTRANS': 10, 'TRANS': 507} Chain: "d" Number of atoms: 4005 Number of conformers: 1 Conformer: "" Number of residues, atoms: 524, 4005 Classifications: {'peptide': 524} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 15, 'TRANS': 508} Chain: "D" Number of atoms: 3998 Number of conformers: 1 Conformer: "" Number of residues, atoms: 523, 3998 Classifications: {'peptide': 523} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 508} Chain: "e" Number of atoms: 4124 Number of conformers: 1 Conformer: "" Number of residues, atoms: 535, 4124 Classifications: {'peptide': 535} Link IDs: {'PTRANS': 16, 'TRANS': 518} Chain: "E" Number of atoms: 4133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 536, 4133 Classifications: {'peptide': 536} Link IDs: {'PTRANS': 16, 'TRANS': 519} Chain: "g" Number of atoms: 4003 Number of conformers: 1 Conformer: "" Number of residues, atoms: 520, 4003 Classifications: {'peptide': 520} Link IDs: {'PTRANS': 17, 'TRANS': 502} Chain breaks: 2 Chain: "G" Number of atoms: 4004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 520, 4004 Classifications: {'peptide': 520} Link IDs: {'PTRANS': 17, 'TRANS': 502} Chain breaks: 2 Chain: "h" Number of atoms: 4032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 527, 4032 Classifications: {'peptide': 527} Link IDs: {'PTRANS': 13, 'TRANS': 513} Chain: "H" Number of atoms: 3980 Number of conformers: 1 Conformer: "" Number of residues, atoms: 520, 3980 Classifications: {'peptide': 520} Link IDs: {'PTRANS': 13, 'TRANS': 506} Chain breaks: 1 Chain: "q" Number of atoms: 4115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 541, 4115 Classifications: {'peptide': 541} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 19, 'TRANS': 521} Chain breaks: 1 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "Q" Number of atoms: 4163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 548, 4163 Classifications: {'peptide': 548} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 527} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "z" Number of atoms: 4139 Number of conformers: 1 Conformer: "" Number of residues, atoms: 538, 4139 Classifications: {'peptide': 538} Link IDs: {'PTRANS': 16, 'TRANS': 521} Chain: "Z" Number of atoms: 4139 Number of conformers: 1 Conformer: "" Number of residues, atoms: 538, 4139 Classifications: {'peptide': 538} Link IDs: {'PTRANS': 16, 'TRANS': 521} Chain: "a" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "b" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "d" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "e" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "E" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "g" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "G" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "h" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "H" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "z" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "Z" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "a" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "d" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "e" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "g" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "G" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "h" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "H" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "z" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "Z" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Time building chain proxies: 30.37, per 1000 atoms: 0.46 Number of scatterers: 65514 At special positions: 0 Unit cell: (193.087, 173.976, 182.543, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) S 326 16.00 P 32 15.00 Al 14 13.00 Mg 16 11.99 F 42 9.00 O 12816 8.00 N 11348 7.00 C 40920 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: 11.11 Conformation dependent library (CDL) restraints added in 6.1 seconds 16912 Ramachandran restraints generated. 8456 Oldfield, 0 Emsley, 8456 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15840 Finding SS restraints... Secondary structure from input PDB file: 335 helices and 94 sheets defined 54.6% alpha, 10.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.50 Creating SS restraints... Processing helix chain 'a' and resid 22 through 43 removed outlier: 4.471A pdb=" N ARG a 26 " --> pdb=" O GLY a 22 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL a 36 " --> pdb=" O ALA a 32 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N VAL a 39 " --> pdb=" O ALA a 35 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N VAL a 40 " --> pdb=" O VAL a 36 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N SER a 42 " --> pdb=" O ASN a 38 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N SER a 43 " --> pdb=" O VAL a 39 " (cutoff:3.500A) Processing helix chain 'a' and resid 65 through 73 removed outlier: 3.763A pdb=" N ILE a 69 " --> pdb=" O ASP a 65 " (cutoff:3.500A) Processing helix chain 'a' and resid 79 through 94 removed outlier: 4.337A pdb=" N LEU a 83 " --> pdb=" O ALA a 79 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL a 84 " --> pdb=" O GLY a 80 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASP a 91 " --> pdb=" O ALA a 87 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARG a 92 " --> pdb=" O GLN a 88 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE a 94 " --> pdb=" O GLN a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 97 through 118 removed outlier: 3.760A pdb=" N VAL a 102 " --> pdb=" O THR a 98 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ILE a 103 " --> pdb=" O THR a 99 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N GLU a 114 " --> pdb=" O LYS a 110 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU a 115 " --> pdb=" O ARG a 111 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LYS a 117 " --> pdb=" O ASN a 113 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASN a 118 " --> pdb=" O GLU a 114 " (cutoff:3.500A) Processing helix chain 'a' and resid 121 through 144 Processing helix chain 'a' and resid 155 through 165 removed outlier: 3.548A pdb=" N LYS a 161 " --> pdb=" O ILE a 157 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR a 162 " --> pdb=" O ASN a 158 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N SER a 163 " --> pdb=" O ILE a 159 " (cutoff:3.500A) Processing helix chain 'a' and resid 167 through 171 removed outlier: 4.227A pdb=" N ALA a 171 " --> pdb=" O ILE a 168 " (cutoff:3.500A) Processing helix chain 'a' and resid 172 through 187 removed outlier: 4.523A pdb=" N ASN a 178 " --> pdb=" O ASP a 174 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N MET a 179 " --> pdb=" O PHE a 175 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ALA a 186 " --> pdb=" O ASP a 182 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL a 187 " --> pdb=" O ALA a 183 " (cutoff:3.500A) Processing helix chain 'a' and resid 212 through 216 Processing helix chain 'a' and resid 268 through 292 removed outlier: 4.508A pdb=" N GLN a 272 " --> pdb=" O GLU a 268 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG a 274 " --> pdb=" O LEU a 270 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA a 278 " --> pdb=" O ARG a 274 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N VAL a 281 " --> pdb=" O GLU a 277 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N LEU a 282 " --> pdb=" O ALA a 278 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARG a 284 " --> pdb=" O ILE a 280 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VAL a 285 " --> pdb=" O VAL a 281 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS a 287 " --> pdb=" O GLU a 283 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 313 removed outlier: 3.609A pdb=" N LYS a 308 " --> pdb=" O ASP a 304 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLU a 309 " --> pdb=" O LEU a 305 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE a 310 " --> pdb=" O CYS a 306 " (cutoff:3.500A) Processing helix chain 'a' and resid 322 through 334 removed outlier: 3.591A pdb=" N ARG a 327 " --> pdb=" O LYS a 323 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ARG a 328 " --> pdb=" O GLU a 324 " (cutoff:3.500A) Processing helix chain 'a' and resid 351 through 355 Processing helix chain 'a' and resid 391 through 415 removed outlier: 3.738A pdb=" N GLU a 397 " --> pdb=" O TYR a 393 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N MET a 398 " --> pdb=" O SER a 394 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER a 407 " --> pdb=" O HIS a 403 " (cutoff:3.500A) Processing helix chain 'a' and resid 423 through 441 removed outlier: 3.820A pdb=" N ASN a 430 " --> pdb=" O GLU a 426 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ILE a 431 " --> pdb=" O ALA a 427 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ASN a 435 " --> pdb=" O ILE a 431 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N PHE a 436 " --> pdb=" O TYR a 432 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR a 438 " --> pdb=" O ASP a 434 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N THR a 439 " --> pdb=" O ASN a 435 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N VAL a 440 " --> pdb=" O PHE a 436 " (cutoff:3.500A) Processing helix chain 'a' and resid 443 through 455 removed outlier: 4.139A pdb=" N ALA a 447 " --> pdb=" O ARG a 443 " (cutoff:3.500A) Processing helix chain 'a' and resid 456 through 465 removed outlier: 3.528A pdb=" N LEU a 462 " --> pdb=" O ILE a 458 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALA a 463 " --> pdb=" O PRO a 459 " (cutoff:3.500A) Processing helix chain 'a' and resid 469 through 486 removed outlier: 3.870A pdb=" N LEU a 473 " --> pdb=" O ASP a 469 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N TYR a 480 " --> pdb=" O LYS a 476 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN a 485 " --> pdb=" O HIS a 481 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N MET a 486 " --> pdb=" O ALA a 482 " (cutoff:3.500A) Processing helix chain 'a' and resid 512 through 516 Processing helix chain 'a' and resid 521 through 540 removed outlier: 3.500A pdb=" N ALA a 534 " --> pdb=" O SER a 530 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE a 538 " --> pdb=" O ALA a 534 " (cutoff:3.500A) Processing helix chain 'A' and resid 22 through 42 removed outlier: 4.314A pdb=" N ARG A 26 " --> pdb=" O GLY A 22 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N VAL A 36 " --> pdb=" O ALA A 32 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N VAL A 39 " --> pdb=" O ALA A 35 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N VAL A 40 " --> pdb=" O VAL A 36 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N SER A 42 " --> pdb=" O ASN A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 73 Processing helix chain 'A' and resid 79 through 94 removed outlier: 4.292A pdb=" N LEU A 83 " --> pdb=" O ALA A 79 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLN A 88 " --> pdb=" O VAL A 84 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG A 92 " --> pdb=" O GLN A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 97 through 117 removed outlier: 3.618A pdb=" N VAL A 102 " --> pdb=" O THR A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 121 through 143 removed outlier: 3.506A pdb=" N ARG A 138 " --> pdb=" O ARG A 134 " (cutoff:3.500A) Processing helix chain 'A' and resid 153 through 165 removed outlier: 3.815A pdb=" N THR A 162 " --> pdb=" O ASN A 158 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N SER A 163 " --> pdb=" O ILE A 159 " (cutoff:3.500A) Processing helix chain 'A' and resid 167 through 171 removed outlier: 4.151A pdb=" N ALA A 171 " --> pdb=" O ILE A 168 " (cutoff:3.500A) Processing helix chain 'A' and resid 172 through 187 removed outlier: 4.659A pdb=" N ASN A 178 " --> pdb=" O ASP A 174 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N MET A 179 " --> pdb=" O PHE A 175 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA A 186 " --> pdb=" O ASP A 182 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL A 187 " --> pdb=" O ALA A 183 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 216 Processing helix chain 'A' and resid 266 through 268 No H-bonds generated for 'chain 'A' and resid 266 through 268' Processing helix chain 'A' and resid 269 through 290 removed outlier: 4.029A pdb=" N ALA A 278 " --> pdb=" O ARG A 274 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N VAL A 281 " --> pdb=" O GLU A 277 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU A 282 " --> pdb=" O ALA A 278 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ARG A 284 " --> pdb=" O ILE A 280 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LYS A 287 " --> pdb=" O GLU A 283 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE A 288 " --> pdb=" O ARG A 284 " (cutoff:3.500A) Processing helix chain 'A' and resid 306 through 313 removed outlier: 3.972A pdb=" N PHE A 310 " --> pdb=" O CYS A 306 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL A 311 " --> pdb=" O LEU A 307 " (cutoff:3.500A) Processing helix chain 'A' and resid 322 through 334 removed outlier: 3.509A pdb=" N LEU A 326 " --> pdb=" O LYS A 322 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG A 327 " --> pdb=" O LYS A 323 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ARG A 328 " --> pdb=" O GLU A 324 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE A 329 " --> pdb=" O ASP A 325 " (cutoff:3.500A) Processing helix chain 'A' and resid 351 through 355 Processing helix chain 'A' and resid 391 through 415 removed outlier: 3.684A pdb=" N ARG A 400 " --> pdb=" O ASP A 396 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLU A 414 " --> pdb=" O LYS A 410 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER A 415 " --> pdb=" O ARG A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 423 through 436 removed outlier: 3.869A pdb=" N ILE A 431 " --> pdb=" O ALA A 427 " (cutoff:3.500A) Processing helix chain 'A' and resid 443 through 455 removed outlier: 4.278A pdb=" N ALA A 447 " --> pdb=" O ARG A 443 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU A 455 " --> pdb=" O PHE A 451 " (cutoff:3.500A) Processing helix chain 'A' and resid 456 through 465 removed outlier: 3.696A pdb=" N ALA A 463 " --> pdb=" O PRO A 459 " (cutoff:3.500A) Processing helix chain 'A' and resid 469 through 484 removed outlier: 3.764A pdb=" N LEU A 473 " --> pdb=" O ASP A 469 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LYS A 476 " --> pdb=" O GLU A 472 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N HIS A 481 " --> pdb=" O LEU A 477 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ALA A 483 " --> pdb=" O SER A 479 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N SER A 484 " --> pdb=" O TYR A 480 " (cutoff:3.500A) Processing helix chain 'A' and resid 493 through 497 Processing helix chain 'A' and resid 511 through 516 Processing helix chain 'A' and resid 521 through 525 Processing helix chain 'A' and resid 526 through 540 removed outlier: 3.564A pdb=" N ILE A 538 " --> pdb=" O ALA A 534 " (cutoff:3.500A) Processing helix chain 'b' and resid 20 through 35 removed outlier: 3.653A pdb=" N LEU b 32 " --> pdb=" O ALA b 28 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N VAL b 33 " --> pdb=" O VAL b 29 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N SER b 35 " --> pdb=" O ASP b 31 " (cutoff:3.500A) Processing helix chain 'b' and resid 59 through 67 removed outlier: 3.505A pdb=" N SER b 66 " --> pdb=" O THR b 62 " (cutoff:3.500A) Processing helix chain 'b' and resid 73 through 88 removed outlier: 3.656A pdb=" N LEU b 77 " --> pdb=" O ALA b 73 " (cutoff:3.500A) Processing helix chain 'b' and resid 91 through 112 removed outlier: 3.724A pdb=" N LEU b 103 " --> pdb=" O SER b 99 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS b 108 " --> pdb=" O ARG b 104 " (cutoff:3.500A) Processing helix chain 'b' and resid 116 through 138 removed outlier: 3.549A pdb=" N LEU b 126 " --> pdb=" O GLU b 122 " (cutoff:3.500A) Processing helix chain 'b' and resid 145 through 164 removed outlier: 4.337A pdb=" N SER b 163 " --> pdb=" O THR b 159 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LYS b 164 " --> pdb=" O THR b 160 " (cutoff:3.500A) Processing helix chain 'b' and resid 165 through 168 removed outlier: 4.175A pdb=" N GLN b 168 " --> pdb=" O ILE b 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 165 through 168' Processing helix chain 'b' and resid 169 through 183 removed outlier: 4.634A pdb=" N GLU b 175 " --> pdb=" O ASP b 171 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU b 176 " --> pdb=" O HIS b 172 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ALA b 180 " --> pdb=" O LEU b 176 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ILE b 181 " --> pdb=" O ALA b 177 " (cutoff:3.500A) Processing helix chain 'b' and resid 202 through 206 Processing helix chain 'b' and resid 255 through 278 removed outlier: 4.184A pdb=" N GLN b 260 " --> pdb=" O ALA b 256 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N MET b 269 " --> pdb=" O GLU b 265 " (cutoff:3.500A) Processing helix chain 'b' and resid 291 through 301 removed outlier: 4.065A pdb=" N LEU b 297 " --> pdb=" O TYR b 293 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N PHE b 298 " --> pdb=" O PRO b 294 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR b 299 " --> pdb=" O GLU b 295 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ASP b 300 " --> pdb=" O GLN b 296 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU b 301 " --> pdb=" O LEU b 297 " (cutoff:3.500A) Processing helix chain 'b' and resid 310 through 322 removed outlier: 4.092A pdb=" N GLU b 315 " --> pdb=" O PHE b 311 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL b 320 " --> pdb=" O ARG b 316 " (cutoff:3.500A) Processing helix chain 'b' and resid 373 through 397 removed outlier: 3.570A pdb=" N VAL b 390 " --> pdb=" O ASP b 386 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR b 395 " --> pdb=" O LEU b 391 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N LYS b 396 " --> pdb=" O SER b 392 " (cutoff:3.500A) Processing helix chain 'b' and resid 405 through 420 removed outlier: 3.687A pdb=" N MET b 409 " --> pdb=" O GLY b 405 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ALA b 414 " --> pdb=" O VAL b 410 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL b 415 " --> pdb=" O MET b 411 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLN b 420 " --> pdb=" O ASP b 416 " (cutoff:3.500A) Processing helix chain 'b' and resid 425 through 438 removed outlier: 4.223A pdb=" N ALA b 429 " --> pdb=" O LYS b 425 " (cutoff:3.500A) Processing helix chain 'b' and resid 438 through 448 removed outlier: 3.508A pdb=" N ALA b 445 " --> pdb=" O PRO b 441 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA b 448 " --> pdb=" O LEU b 444 " (cutoff:3.500A) Processing helix chain 'b' and resid 451 through 465 removed outlier: 3.553A pdb=" N LEU b 455 " --> pdb=" O ASP b 451 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TYR b 464 " --> pdb=" O ARG b 460 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASN b 465 " --> pdb=" O SER b 461 " (cutoff:3.500A) Processing helix chain 'b' and resid 482 through 486 Processing helix chain 'b' and resid 491 through 509 removed outlier: 3.596A pdb=" N LEU b 508 " --> pdb=" O ALA b 504 " (cutoff:3.500A) Processing helix chain 'B' and resid 15 through 35 removed outlier: 3.644A pdb=" N ARG B 19 " --> pdb=" O ALA B 15 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA B 26 " --> pdb=" O ALA B 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL B 29 " --> pdb=" O GLY B 25 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL B 33 " --> pdb=" O VAL B 29 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N SER B 35 " --> pdb=" O ASP B 31 " (cutoff:3.500A) Processing helix chain 'B' and resid 59 through 67 removed outlier: 3.625A pdb=" N ILE B 63 " --> pdb=" O ASP B 59 " (cutoff:3.500A) Processing helix chain 'B' and resid 71 through 88 removed outlier: 3.942A pdb=" N LEU B 77 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER B 81 " --> pdb=" O LEU B 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 91 through 112 removed outlier: 3.611A pdb=" N LEU B 103 " --> pdb=" O SER B 99 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LYS B 108 " --> pdb=" O ARG B 104 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU B 109 " --> pdb=" O GLU B 105 " (cutoff:3.500A) Processing helix chain 'B' and resid 116 through 138 removed outlier: 3.776A pdb=" N LEU B 126 " --> pdb=" O GLU B 122 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA B 130 " --> pdb=" O LEU B 126 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LEU B 135 " --> pdb=" O ALA B 131 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS B 137 " --> pdb=" O ASP B 133 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 161 removed outlier: 3.616A pdb=" N ILE B 154 " --> pdb=" O ARG B 150 " (cutoff:3.500A) Processing helix chain 'B' and resid 164 through 168 removed outlier: 3.555A pdb=" N SER B 167 " --> pdb=" O LYS B 164 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLN B 168 " --> pdb=" O ILE B 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 164 through 168' Processing helix chain 'B' and resid 169 through 185 removed outlier: 4.378A pdb=" N GLU B 175 " --> pdb=" O ASP B 171 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU B 176 " --> pdb=" O HIS B 172 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 206 removed outlier: 3.848A pdb=" N SER B 206 " --> pdb=" O LEU B 203 " (cutoff:3.500A) Processing helix chain 'B' and resid 254 through 277 removed outlier: 3.916A pdb=" N GLN B 260 " --> pdb=" O ALA B 256 " (cutoff:3.500A) Processing helix chain 'B' and resid 278 through 280 No H-bonds generated for 'chain 'B' and resid 278 through 280' Processing helix chain 'B' and resid 291 through 302 removed outlier: 3.511A pdb=" N GLU B 295 " --> pdb=" O TYR B 291 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU B 297 " --> pdb=" O TYR B 293 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N PHE B 298 " --> pdb=" O PRO B 294 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N THR B 299 " --> pdb=" O GLU B 295 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ASP B 300 " --> pdb=" O GLN B 296 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LEU B 301 " --> pdb=" O LEU B 297 " (cutoff:3.500A) Processing helix chain 'B' and resid 310 through 322 removed outlier: 3.517A pdb=" N GLU B 315 " --> pdb=" O PHE B 311 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ARG B 316 " --> pdb=" O GLU B 312 " (cutoff:3.500A) Processing helix chain 'B' and resid 373 through 397 removed outlier: 3.591A pdb=" N VAL B 390 " --> pdb=" O ASP B 386 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR B 395 " --> pdb=" O LEU B 391 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N LYS B 396 " --> pdb=" O SER B 392 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 423 removed outlier: 3.545A pdb=" N MET B 409 " --> pdb=" O GLY B 405 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ALA B 414 " --> pdb=" O VAL B 410 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR B 417 " --> pdb=" O LYS B 413 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N GLN B 420 " --> pdb=" O ASP B 416 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ASN B 421 " --> pdb=" O THR B 417 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE B 422 " --> pdb=" O GLU B 418 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ASP B 423 " --> pdb=" O ALA B 419 " (cutoff:3.500A) Processing helix chain 'B' and resid 425 through 448 removed outlier: 4.088A pdb=" N ALA B 429 " --> pdb=" O LYS B 425 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLN B 439 " --> pdb=" O ARG B 435 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N LEU B 440 " --> pdb=" O ALA B 436 " (cutoff:3.500A) Proline residue: B 441 - end of helix removed outlier: 3.502A pdb=" N ALA B 445 " --> pdb=" O PRO B 441 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ALA B 448 " --> pdb=" O LEU B 444 " (cutoff:3.500A) Processing helix chain 'B' and resid 453 through 464 removed outlier: 3.507A pdb=" N LEU B 459 " --> pdb=" O LEU B 455 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ILE B 463 " --> pdb=" O LEU B 459 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYR B 464 " --> pdb=" O ARG B 460 " (cutoff:3.500A) Processing helix chain 'B' and resid 482 through 486 Processing helix chain 'B' and resid 491 through 509 removed outlier: 3.559A pdb=" N VAL B 507 " --> pdb=" O GLU B 503 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LEU B 508 " --> pdb=" O ALA B 504 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU B 509 " --> pdb=" O ALA B 505 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 37 removed outlier: 3.546A pdb=" N VAL d 31 " --> pdb=" O ALA d 27 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA d 34 " --> pdb=" O SER d 30 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE d 35 " --> pdb=" O VAL d 31 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N THR d 37 " --> pdb=" O ASP d 33 " (cutoff:3.500A) Processing helix chain 'd' and resid 60 through 68 Processing helix chain 'd' and resid 76 through 88 removed outlier: 3.934A pdb=" N GLU d 80 " --> pdb=" O ARG d 76 " (cutoff:3.500A) Processing helix chain 'd' and resid 92 through 112 removed outlier: 3.735A pdb=" N VAL d 97 " --> pdb=" O THR d 93 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ARG d 109 " --> pdb=" O GLY d 105 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEU d 110 " --> pdb=" O ALA d 106 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ASN d 112 " --> pdb=" O GLU d 108 " (cutoff:3.500A) Processing helix chain 'd' and resid 116 through 139 removed outlier: 3.782A pdb=" N ASP d 133 " --> pdb=" O LYS d 129 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU d 135 " --> pdb=" O SER d 131 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU d 137 " --> pdb=" O ASP d 133 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N MET d 138 " --> pdb=" O ILE d 134 " (cutoff:3.500A) Processing helix chain 'd' and resid 146 through 159 removed outlier: 3.506A pdb=" N VAL d 151 " --> pdb=" O ARG d 147 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG d 152 " --> pdb=" O GLU d 148 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER d 159 " --> pdb=" O SER d 155 " (cutoff:3.500A) Processing helix chain 'd' and resid 161 through 165 removed outlier: 4.037A pdb=" N GLN d 165 " --> pdb=" O ILE d 162 " (cutoff:3.500A) Processing helix chain 'd' and resid 166 through 180 removed outlier: 3.501A pdb=" N LEU d 170 " --> pdb=" O TYR d 166 " (cutoff:3.500A) Proline residue: d 172 - end of helix removed outlier: 3.544A pdb=" N VAL d 178 " --> pdb=" O ALA d 174 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LYS d 180 " --> pdb=" O ASP d 176 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 192 No H-bonds generated for 'chain 'd' and resid 190 through 192' Processing helix chain 'd' and resid 203 through 207 Processing helix chain 'd' and resid 256 through 281 removed outlier: 3.960A pdb=" N MET d 260 " --> pdb=" O ASP d 256 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ASP d 261 " --> pdb=" O TYR d 257 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LYS d 262 " --> pdb=" O ARG d 258 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS d 265 " --> pdb=" O ASP d 261 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG d 268 " --> pdb=" O LEU d 264 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU d 271 " --> pdb=" O GLU d 267 " (cutoff:3.500A) Processing helix chain 'd' and resid 298 through 308 removed outlier: 3.504A pdb=" N LYS d 307 " --> pdb=" O HIS d 303 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU d 308 " --> pdb=" O PHE d 304 " (cutoff:3.500A) Processing helix chain 'd' and resid 320 through 329 Processing helix chain 'd' and resid 383 through 407 removed outlier: 3.559A pdb=" N ARG d 392 " --> pdb=" O ASP d 388 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA d 397 " --> pdb=" O SER d 393 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ILE d 401 " --> pdb=" O ALA d 397 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU d 404 " --> pdb=" O VAL d 400 " (cutoff:3.500A) Processing helix chain 'd' and resid 415 through 430 removed outlier: 3.744A pdb=" N ILE d 419 " --> pdb=" O GLY d 415 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LYS d 427 " --> pdb=" O ARG d 423 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLU d 428 " --> pdb=" O ARG d 424 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG d 430 " --> pdb=" O SER d 426 " (cutoff:3.500A) Processing helix chain 'd' and resid 434 through 447 removed outlier: 3.810A pdb=" N GLU d 442 " --> pdb=" O PHE d 438 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU d 447 " --> pdb=" O PHE d 443 " (cutoff:3.500A) Processing helix chain 'd' and resid 448 through 458 Processing helix chain 'd' and resid 461 through 476 removed outlier: 3.567A pdb=" N SER d 471 " --> pdb=" O THR d 467 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU d 474 " --> pdb=" O ARG d 470 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ASN d 475 " --> pdb=" O SER d 471 " (cutoff:3.500A) Processing helix chain 'd' and resid 501 through 519 Processing helix chain 'D' and resid 15 through 33 removed outlier: 3.526A pdb=" N ALA D 27 " --> pdb=" O ALA D 23 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL D 31 " --> pdb=" O ALA D 27 " (cutoff:3.500A) Processing helix chain 'D' and resid 34 through 39 removed outlier: 4.168A pdb=" N THR D 37 " --> pdb=" O ALA D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 60 through 68 Processing helix chain 'D' and resid 72 through 89 removed outlier: 3.844A pdb=" N LEU D 78 " --> pdb=" O VAL D 74 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N VAL D 79 " --> pdb=" O ALA D 75 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU D 80 " --> pdb=" O ARG D 76 " (cutoff:3.500A) Processing helix chain 'D' and resid 92 through 112 removed outlier: 3.768A pdb=" N VAL D 96 " --> pdb=" O GLY D 92 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL D 97 " --> pdb=" O THR D 93 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ARG D 109 " --> pdb=" O GLY D 105 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N LEU D 110 " --> pdb=" O ALA D 106 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASN D 112 " --> pdb=" O GLU D 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 116 through 139 removed outlier: 3.671A pdb=" N GLU D 137 " --> pdb=" O ASP D 133 " (cutoff:3.500A) Processing helix chain 'D' and resid 146 through 159 removed outlier: 3.841A pdb=" N LEU D 150 " --> pdb=" O ASP D 146 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL D 151 " --> pdb=" O ARG D 147 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ARG D 152 " --> pdb=" O GLU D 148 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N THR D 156 " --> pdb=" O ARG D 152 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N SER D 157 " --> pdb=" O ALA D 153 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU D 158 " --> pdb=" O ALA D 154 " (cutoff:3.500A) Processing helix chain 'D' and resid 166 through 177 removed outlier: 3.652A pdb=" N LEU D 170 " --> pdb=" O TYR D 166 " (cutoff:3.500A) Proline residue: D 172 - end of helix Processing helix chain 'D' and resid 203 through 207 Processing helix chain 'D' and resid 258 through 281 removed outlier: 3.841A pdb=" N LYS D 262 " --> pdb=" O ARG D 258 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG D 268 " --> pdb=" O LEU D 264 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE D 274 " --> pdb=" O TYR D 270 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE D 278 " --> pdb=" O ILE D 274 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA D 281 " --> pdb=" O LYS D 277 " (cutoff:3.500A) Processing helix chain 'D' and resid 298 through 308 removed outlier: 4.000A pdb=" N HIS D 303 " --> pdb=" O ASP D 299 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N PHE D 304 " --> pdb=" O LEU D 300 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU D 308 " --> pdb=" O PHE D 304 " (cutoff:3.500A) Processing helix chain 'D' and resid 317 through 319 No H-bonds generated for 'chain 'D' and resid 317 through 319' Processing helix chain 'D' and resid 320 through 329 Processing helix chain 'D' and resid 383 through 407 removed outlier: 3.521A pdb=" N ASP D 396 " --> pdb=" O ARG D 392 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL D 400 " --> pdb=" O ASP D 396 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ILE D 401 " --> pdb=" O ALA D 397 " (cutoff:3.500A) Processing helix chain 'D' and resid 415 through 433 removed outlier: 3.557A pdb=" N ILE D 419 " --> pdb=" O GLY D 415 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLU D 428 " --> pdb=" O ARG D 424 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG D 430 " --> pdb=" O SER D 426 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N SER D 431 " --> pdb=" O LYS D 427 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU D 433 " --> pdb=" O ALA D 429 " (cutoff:3.500A) Processing helix chain 'D' and resid 436 through 447 Processing helix chain 'D' and resid 448 through 458 Processing helix chain 'D' and resid 461 through 475 removed outlier: 3.581A pdb=" N ARG D 470 " --> pdb=" O VAL D 466 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N SER D 471 " --> pdb=" O THR D 467 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASN D 475 " --> pdb=" O SER D 471 " (cutoff:3.500A) Processing helix chain 'D' and resid 501 through 519 Processing helix chain 'e' and resid 43 through 63 removed outlier: 3.656A pdb=" N LYS e 47 " --> pdb=" O GLY e 43 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER e 56 " --> pdb=" O LEU e 52 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL e 57 " --> pdb=" O ALA e 53 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE e 61 " --> pdb=" O VAL e 57 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N THR e 63 " --> pdb=" O SER e 59 " (cutoff:3.500A) Processing helix chain 'e' and resid 86 through 92 Processing helix chain 'e' and resid 98 through 114 removed outlier: 3.642A pdb=" N LYS e 102 " --> pdb=" O ASN e 98 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU e 114 " --> pdb=" O SER e 110 " (cutoff:3.500A) Processing helix chain 'e' and resid 118 through 138 removed outlier: 3.801A pdb=" N VAL e 123 " --> pdb=" O THR e 119 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLU e 135 " --> pdb=" O ASP e 131 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LEU e 136 " --> pdb=" O GLN e 132 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN e 138 " --> pdb=" O LEU e 134 " (cutoff:3.500A) Processing helix chain 'e' and resid 142 through 164 removed outlier: 3.569A pdb=" N PHE e 150 " --> pdb=" O ILE e 146 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU e 152 " --> pdb=" O ASN e 148 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU e 156 " --> pdb=" O GLU e 152 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N THR e 164 " --> pdb=" O LYS e 160 " (cutoff:3.500A) Processing helix chain 'e' and resid 172 through 188 removed outlier: 3.845A pdb=" N ASP e 178 " --> pdb=" O GLU e 174 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU e 181 " --> pdb=" O ARG e 177 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA e 183 " --> pdb=" O PHE e 179 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR e 186 " --> pdb=" O ARG e 182 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N SER e 187 " --> pdb=" O ALA e 183 " (cutoff:3.500A) Processing helix chain 'e' and resid 189 through 195 removed outlier: 6.309A pdb=" N ILE e 192 " --> pdb=" O GLY e 189 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N VAL e 193 " --> pdb=" O SER e 190 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS e 195 " --> pdb=" O ILE e 192 " (cutoff:3.500A) Processing helix chain 'e' and resid 196 through 210 removed outlier: 4.081A pdb=" N PHE e 200 " --> pdb=" O ASP e 196 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLU e 202 " --> pdb=" O ASP e 198 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N MET e 203 " --> pdb=" O ARG e 199 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA e 204 " --> pdb=" O PHE e 200 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL e 208 " --> pdb=" O ALA e 204 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASN e 210 " --> pdb=" O GLU e 206 " (cutoff:3.500A) Processing helix chain 'e' and resid 220 through 222 No H-bonds generated for 'chain 'e' and resid 220 through 222' Processing helix chain 'e' and resid 233 through 237 Processing helix chain 'e' and resid 290 through 317 removed outlier: 3.740A pdb=" N TYR e 295 " --> pdb=" O SER e 291 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLN e 299 " --> pdb=" O TYR e 295 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR e 300 " --> pdb=" O GLN e 296 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LYS e 307 " --> pdb=" O GLN e 303 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL e 313 " --> pdb=" O MET e 309 " (cutoff:3.500A) Processing helix chain 'e' and resid 328 through 338 removed outlier: 4.166A pdb=" N HIS e 333 " --> pdb=" O ASP e 329 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU e 335 " --> pdb=" O ALA e 331 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU e 336 " --> pdb=" O ASN e 332 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ASN e 338 " --> pdb=" O LEU e 334 " (cutoff:3.500A) Processing helix chain 'e' and resid 347 through 358 removed outlier: 3.679A pdb=" N GLU e 352 " --> pdb=" O GLY e 348 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N HIS e 353 " --> pdb=" O GLN e 349 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILE e 354 " --> pdb=" O GLU e 350 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA e 355 " --> pdb=" O LEU e 351 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE e 356 " --> pdb=" O GLU e 352 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N SER e 357 " --> pdb=" O HIS e 353 " (cutoff:3.500A) Processing helix chain 'e' and resid 365 through 369 removed outlier: 3.549A pdb=" N LEU e 369 " --> pdb=" O PHE e 366 " (cutoff:3.500A) Processing helix chain 'e' and resid 370 through 374 Processing helix chain 'e' and resid 412 through 436 removed outlier: 3.583A pdb=" N ASN e 432 " --> pdb=" O CYS e 428 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU e 433 " --> pdb=" O VAL e 429 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS e 435 " --> pdb=" O ARG e 431 " (cutoff:3.500A) Processing helix chain 'e' and resid 444 through 462 removed outlier: 3.543A pdb=" N VAL e 448 " --> pdb=" O GLY e 444 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA e 453 " --> pdb=" O THR e 449 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL e 454 " --> pdb=" O MET e 450 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU e 457 " --> pdb=" O ALA e 453 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASP e 459 " --> pdb=" O SER e 455 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LYS e 460 " --> pdb=" O GLU e 456 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN e 461 " --> pdb=" O GLU e 457 " (cutoff:3.500A) Processing helix chain 'e' and resid 465 through 477 Processing helix chain 'e' and resid 477 through 487 Processing helix chain 'e' and resid 490 through 505 Processing helix chain 'e' and resid 531 through 550 removed outlier: 3.668A pdb=" N GLN e 537 " --> pdb=" O GLY e 533 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ILE e 538 " --> pdb=" O LYS e 534 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N MET e 547 " --> pdb=" O GLN e 543 " (cutoff:3.500A) Processing helix chain 'E' and resid 43 through 65 removed outlier: 3.555A pdb=" N LYS E 47 " --> pdb=" O GLY E 43 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL E 57 " --> pdb=" O ALA E 53 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE E 60 " --> pdb=" O SER E 56 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N THR E 63 " --> pdb=" O SER E 59 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N SER E 64 " --> pdb=" O ILE E 60 " (cutoff:3.500A) Processing helix chain 'E' and resid 86 through 93 Processing helix chain 'E' and resid 98 through 114 removed outlier: 3.502A pdb=" N LEU E 104 " --> pdb=" O ILE E 100 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN E 106 " --> pdb=" O LYS E 102 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU E 114 " --> pdb=" O SER E 110 " (cutoff:3.500A) Processing helix chain 'E' and resid 118 through 139 removed outlier: 4.102A pdb=" N VAL E 123 " --> pdb=" O THR E 119 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL E 124 " --> pdb=" O THR E 120 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLU E 135 " --> pdb=" O ASP E 131 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU E 136 " --> pdb=" O GLN E 132 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS E 139 " --> pdb=" O GLU E 135 " (cutoff:3.500A) Processing helix chain 'E' and resid 142 through 165 removed outlier: 3.595A pdb=" N LYS E 155 " --> pdb=" O ASP E 151 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU E 163 " --> pdb=" O SER E 159 " (cutoff:3.500A) Processing helix chain 'E' and resid 172 through 189 removed outlier: 3.960A pdb=" N ASP E 178 " --> pdb=" O GLU E 174 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N THR E 186 " --> pdb=" O ARG E 182 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY E 189 " --> pdb=" O LYS E 185 " (cutoff:3.500A) Processing helix chain 'E' and resid 196 through 211 removed outlier: 3.584A pdb=" N GLU E 202 " --> pdb=" O ASP E 198 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N VAL E 208 " --> pdb=" O ALA E 204 " (cutoff:3.500A) Processing helix chain 'E' and resid 233 through 237 Processing helix chain 'E' and resid 291 through 316 removed outlier: 3.542A pdb=" N LEU E 298 " --> pdb=" O GLU E 294 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS E 305 " --> pdb=" O TYR E 301 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N PHE E 306 " --> pdb=" O GLU E 302 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ILE E 310 " --> pdb=" O PHE E 306 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N VAL E 313 " --> pdb=" O MET E 309 " (cutoff:3.500A) Processing helix chain 'E' and resid 329 through 338 removed outlier: 4.502A pdb=" N HIS E 333 " --> pdb=" O ASP E 329 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU E 334 " --> pdb=" O GLU E 330 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASN E 338 " --> pdb=" O LEU E 334 " (cutoff:3.500A) Processing helix chain 'E' and resid 347 through 358 removed outlier: 3.674A pdb=" N GLU E 352 " --> pdb=" O GLY E 348 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N HIS E 353 " --> pdb=" O GLN E 349 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ILE E 356 " --> pdb=" O GLU E 352 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N SER E 357 " --> pdb=" O HIS E 353 " (cutoff:3.500A) Processing helix chain 'E' and resid 365 through 369 Processing helix chain 'E' and resid 370 through 374 removed outlier: 3.526A pdb=" N LYS E 373 " --> pdb=" O SER E 370 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU E 374 " --> pdb=" O LYS E 371 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 370 through 374' Processing helix chain 'E' and resid 412 through 435 removed outlier: 3.663A pdb=" N GLU E 420 " --> pdb=" O VAL E 416 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ARG E 421 " --> pdb=" O ASP E 417 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LYS E 435 " --> pdb=" O ARG E 431 " (cutoff:3.500A) Processing helix chain 'E' and resid 444 through 462 removed outlier: 3.530A pdb=" N VAL E 448 " --> pdb=" O GLY E 444 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ALA E 453 " --> pdb=" O THR E 449 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL E 454 " --> pdb=" O MET E 450 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLU E 457 " --> pdb=" O ALA E 453 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ASP E 459 " --> pdb=" O SER E 455 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LYS E 460 " --> pdb=" O GLU E 456 " (cutoff:3.500A) Processing helix chain 'E' and resid 465 through 477 removed outlier: 3.614A pdb=" N ARG E 470 " --> pdb=" O GLN E 466 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASP E 477 " --> pdb=" O ALA E 473 " (cutoff:3.500A) Processing helix chain 'E' and resid 477 through 487 Processing helix chain 'E' and resid 490 through 505 Processing helix chain 'E' and resid 521 through 526 removed outlier: 3.597A pdb=" N LEU E 525 " --> pdb=" O ASP E 521 " (cutoff:3.500A) Processing helix chain 'E' and resid 530 through 549 removed outlier: 3.680A pdb=" N ILE E 538 " --> pdb=" O LYS E 534 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET E 547 " --> pdb=" O GLN E 543 " (cutoff:3.500A) Processing helix chain 'g' and resid 17 through 35 removed outlier: 3.534A pdb=" N GLN g 21 " --> pdb=" O GLY g 17 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL g 34 " --> pdb=" O ALA g 30 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE g 35 " --> pdb=" O VAL g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 36 through 39 removed outlier: 3.589A pdb=" N LEU g 39 " --> pdb=" O ARG g 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 36 through 39' Processing helix chain 'g' and resid 60 through 67 removed outlier: 3.518A pdb=" N ILE g 64 " --> pdb=" O ASP g 60 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLU g 67 " --> pdb=" O ALA g 63 " (cutoff:3.500A) Processing helix chain 'g' and resid 72 through 80 removed outlier: 3.844A pdb=" N SER g 77 " --> pdb=" O PRO g 73 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N MET g 78 " --> pdb=" O ALA g 74 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU g 79 " --> pdb=" O ALA g 75 " (cutoff:3.500A) Processing helix chain 'g' and resid 80 through 89 Processing helix chain 'g' and resid 92 through 108 removed outlier: 3.528A pdb=" N VAL g 96 " --> pdb=" O GLY g 92 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ILE g 97 " --> pdb=" O THR g 93 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) Processing helix chain 'g' and resid 117 through 140 Processing helix chain 'g' and resid 147 through 160 removed outlier: 3.891A pdb=" N LYS g 153 " --> pdb=" O ALA g 149 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU g 154 " --> pdb=" O ALA g 150 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ALA g 157 " --> pdb=" O LYS g 153 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N SER g 158 " --> pdb=" O LEU g 154 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ILE g 159 " --> pdb=" O ILE g 155 " (cutoff:3.500A) Processing helix chain 'g' and resid 162 through 166 removed outlier: 3.964A pdb=" N HIS g 166 " --> pdb=" O TYR g 163 " (cutoff:3.500A) Processing helix chain 'g' and resid 167 through 183 removed outlier: 4.068A pdb=" N GLU g 173 " --> pdb=" O GLU g 169 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASP g 177 " --> pdb=" O GLU g 173 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA g 178 " --> pdb=" O LEU g 174 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N VAL g 182 " --> pdb=" O ALA g 178 " (cutoff:3.500A) Processing helix chain 'g' and resid 200 through 202 No H-bonds generated for 'chain 'g' and resid 200 through 202' Processing helix chain 'g' and resid 265 through 288 removed outlier: 4.459A pdb=" N TRP g 269 " --> pdb=" O LYS g 265 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ASN g 270 " --> pdb=" O GLU g 266 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU g 273 " --> pdb=" O TRP g 269 " (cutoff:3.500A) Processing helix chain 'g' and resid 303 through 309 removed outlier: 4.070A pdb=" N HIS g 307 " --> pdb=" O ASP g 303 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N TYR g 308 " --> pdb=" O LEU g 304 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU g 309 " --> pdb=" O ALA g 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 303 through 309' Processing helix chain 'g' and resid 321 through 333 removed outlier: 3.910A pdb=" N ASN g 326 " --> pdb=" O LYS g 322 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL g 331 " --> pdb=" O ARG g 327 " (cutoff:3.500A) Processing helix chain 'g' and resid 339 through 343 removed outlier: 3.657A pdb=" N ASP g 342 " --> pdb=" O ARG g 339 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU g 343 " --> pdb=" O VAL g 340 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 339 through 343' Processing helix chain 'g' and resid 344 through 348 Processing helix chain 'g' and resid 445 through 469 removed outlier: 3.560A pdb=" N VAL g 462 " --> pdb=" O ASP g 458 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA g 463 " --> pdb=" O ALA g 459 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ASN g 465 " --> pdb=" O ALA g 461 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL g 466 " --> pdb=" O VAL g 462 " (cutoff:3.500A) Processing helix chain 'g' and resid 477 through 495 removed outlier: 3.645A pdb=" N LYS g 486 " --> pdb=" O ALA g 482 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLU g 489 " --> pdb=" O VAL g 485 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS g 490 " --> pdb=" O LYS g 486 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LYS g 492 " --> pdb=" O ALA g 488 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLN g 493 " --> pdb=" O GLU g 489 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N GLU g 495 " --> pdb=" O ALA g 491 " (cutoff:3.500A) Processing helix chain 'g' and resid 498 through 509 removed outlier: 3.687A pdb=" N ALA g 504 " --> pdb=" O TRP g 500 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N VAL g 505 " --> pdb=" O PRO g 501 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ALA g 506 " --> pdb=" O TYR g 502 " (cutoff:3.500A) Processing helix chain 'g' and resid 510 through 521 removed outlier: 3.597A pdb=" N ILE g 517 " --> pdb=" O PRO g 513 " (cutoff:3.500A) Processing helix chain 'g' and resid 523 through 536 removed outlier: 3.812A pdb=" N ALA g 533 " --> pdb=" O SER g 529 " (cutoff:3.500A) Processing helix chain 'g' and resid 553 through 558 removed outlier: 4.079A pdb=" N TYR g 557 " --> pdb=" O ASP g 553 " (cutoff:3.500A) Processing helix chain 'g' and resid 563 through 581 removed outlier: 3.592A pdb=" N LEU g 579 " --> pdb=" O GLU g 575 " (cutoff:3.500A) Processing helix chain 'G' and resid 17 through 35 removed outlier: 4.267A pdb=" N GLN G 21 " --> pdb=" O GLY G 17 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL G 31 " --> pdb=" O ALA G 27 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ALA G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N VAL G 34 " --> pdb=" O ALA G 30 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ILE G 35 " --> pdb=" O VAL G 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 36 through 39 removed outlier: 3.889A pdb=" N LEU G 39 " --> pdb=" O ARG G 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 36 through 39' Processing helix chain 'G' and resid 60 through 68 removed outlier: 3.653A pdb=" N GLU G 67 " --> pdb=" O ALA G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 74 through 89 removed outlier: 3.816A pdb=" N MET G 78 " --> pdb=" O ALA G 74 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU G 79 " --> pdb=" O ALA G 75 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU G 81 " --> pdb=" O SER G 77 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N SER G 82 " --> pdb=" O MET G 78 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ARG G 83 " --> pdb=" O LEU G 79 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N THR G 84 " --> pdb=" O GLU G 80 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLN G 85 " --> pdb=" O LEU G 81 " (cutoff:3.500A) Processing helix chain 'G' and resid 92 through 108 removed outlier: 3.623A pdb=" N ALA G 105 " --> pdb=" O GLY G 101 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA G 108 " --> pdb=" O LEU G 104 " (cutoff:3.500A) Processing helix chain 'G' and resid 117 through 139 removed outlier: 3.544A pdb=" N LYS G 127 " --> pdb=" O GLN G 123 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU G 134 " --> pdb=" O THR G 130 " (cutoff:3.500A) Processing helix chain 'G' and resid 147 through 160 removed outlier: 3.680A pdb=" N LYS G 153 " --> pdb=" O ALA G 149 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ALA G 157 " --> pdb=" O LYS G 153 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N SER G 158 " --> pdb=" O LEU G 154 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ILE G 159 " --> pdb=" O ILE G 155 " (cutoff:3.500A) Processing helix chain 'G' and resid 162 through 166 removed outlier: 3.865A pdb=" N ILE G 165 " --> pdb=" O LYS G 162 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N HIS G 166 " --> pdb=" O TYR G 163 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 162 through 166' Processing helix chain 'G' and resid 167 through 183 removed outlier: 4.081A pdb=" N GLU G 173 " --> pdb=" O GLU G 169 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP G 177 " --> pdb=" O GLU G 173 " (cutoff:3.500A) Processing helix chain 'G' and resid 213 through 217 Processing helix chain 'G' and resid 265 through 288 removed outlier: 4.131A pdb=" N TRP G 269 " --> pdb=" O LYS G 265 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ASN G 270 " --> pdb=" O GLU G 266 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG G 271 " --> pdb=" O GLU G 267 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU G 277 " --> pdb=" O LEU G 273 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL G 280 " --> pdb=" O GLU G 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE G 287 " --> pdb=" O MET G 283 " (cutoff:3.500A) Processing helix chain 'G' and resid 304 through 313 removed outlier: 4.272A pdb=" N TYR G 308 " --> pdb=" O LEU G 304 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY G 312 " --> pdb=" O TYR G 308 " (cutoff:3.500A) Processing helix chain 'G' and resid 321 through 332 removed outlier: 3.658A pdb=" N ASN G 326 " --> pdb=" O LYS G 322 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ARG G 327 " --> pdb=" O SER G 323 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG G 330 " --> pdb=" O ASN G 326 " (cutoff:3.500A) Processing helix chain 'G' and resid 344 through 348 Processing helix chain 'G' and resid 445 through 469 removed outlier: 3.624A pdb=" N LEU G 449 " --> pdb=" O SER G 445 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASN G 450 " --> pdb=" O LYS G 446 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL G 462 " --> pdb=" O ASP G 458 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ALA G 463 " --> pdb=" O ALA G 459 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ARG G 464 " --> pdb=" O MET G 460 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASN G 465 " --> pdb=" O ALA G 461 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL G 466 " --> pdb=" O VAL G 462 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N MET G 467 " --> pdb=" O ALA G 463 " (cutoff:3.500A) Processing helix chain 'G' and resid 477 through 495 removed outlier: 4.022A pdb=" N LYS G 492 " --> pdb=" O ALA G 488 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLN G 493 " --> pdb=" O GLU G 489 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLU G 495 " --> pdb=" O ALA G 491 " (cutoff:3.500A) Processing helix chain 'G' and resid 498 through 510 removed outlier: 3.688A pdb=" N VAL G 505 " --> pdb=" O PRO G 501 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N ALA G 506 " --> pdb=" O TYR G 502 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASP G 507 " --> pdb=" O GLN G 503 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA G 508 " --> pdb=" O ALA G 504 " (cutoff:3.500A) Processing helix chain 'G' and resid 510 through 521 removed outlier: 3.568A pdb=" N LEU G 516 " --> pdb=" O ILE G 512 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ILE G 517 " --> pdb=" O PRO G 513 " (cutoff:3.500A) Processing helix chain 'G' and resid 523 through 538 removed outlier: 3.890A pdb=" N ALA G 536 " --> pdb=" O ARG G 532 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLN G 537 " --> pdb=" O ALA G 533 " (cutoff:3.500A) Processing helix chain 'G' and resid 554 through 558 Processing helix chain 'G' and resid 563 through 582 removed outlier: 3.812A pdb=" N LEU G 579 " --> pdb=" O GLU G 575 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU G 580 " --> pdb=" O SER G 576 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG G 582 " --> pdb=" O CYS G 578 " (cutoff:3.500A) Processing helix chain 'h' and resid 22 through 41 removed outlier: 3.915A pdb=" N ILE h 26 " --> pdb=" O GLY h 22 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ALA h 39 " --> pdb=" O ALA h 35 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU h 40 " --> pdb=" O VAL h 36 " (cutoff:3.500A) Processing helix chain 'h' and resid 65 through 73 removed outlier: 3.618A pdb=" N ILE h 69 " --> pdb=" O ASP h 65 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS h 71 " --> pdb=" O ALA h 67 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU h 73 " --> pdb=" O ILE h 69 " (cutoff:3.500A) Processing helix chain 'h' and resid 77 through 94 removed outlier: 3.651A pdb=" N THR h 82 " --> pdb=" O PRO h 78 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LEU h 83 " --> pdb=" O ALA h 79 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N VAL h 84 " --> pdb=" O ALA h 80 " (cutoff:3.500A) Processing helix chain 'h' and resid 97 through 112 removed outlier: 3.805A pdb=" N THR h 102 " --> pdb=" O THR h 98 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N MET h 109 " --> pdb=" O ALA h 105 " (cutoff:3.500A) Processing helix chain 'h' and resid 112 through 118 removed outlier: 3.529A pdb=" N GLU h 118 " --> pdb=" O PRO h 114 " (cutoff:3.500A) Processing helix chain 'h' and resid 121 through 143 removed outlier: 3.722A pdb=" N ILE h 125 " --> pdb=" O SER h 121 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LYS h 127 " --> pdb=" O HIS h 123 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY h 128 " --> pdb=" O LEU h 124 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR h 129 " --> pdb=" O ILE h 125 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER h 134 " --> pdb=" O ARG h 130 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU h 135 " --> pdb=" O LYS h 131 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU h 138 " --> pdb=" O SER h 134 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE h 140 " --> pdb=" O ALA h 136 " (cutoff:3.500A) Processing helix chain 'h' and resid 146 through 150 removed outlier: 3.569A pdb=" N SER h 149 " --> pdb=" O ASP h 146 " (cutoff:3.500A) Processing helix chain 'h' and resid 153 through 166 removed outlier: 3.559A pdb=" N LEU h 157 " --> pdb=" O SER h 153 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU h 158 " --> pdb=" O GLY h 154 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU h 159 " --> pdb=" O ARG h 155 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARG h 160 " --> pdb=" O GLU h 156 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N CYS h 161 " --> pdb=" O LEU h 157 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N THR h 164 " --> pdb=" O ARG h 160 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ALA h 165 " --> pdb=" O CYS h 161 " (cutoff:3.500A) Processing helix chain 'h' and resid 170 through 189 removed outlier: 4.544A pdb=" N ASN h 174 " --> pdb=" O LEU h 170 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N ASP h 176 " --> pdb=" O HIS h 172 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N PHE h 177 " --> pdb=" O ASN h 173 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N LYS h 180 " --> pdb=" O ASP h 176 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET h 181 " --> pdb=" O PHE h 177 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N CYS h 182 " --> pdb=" O PHE h 178 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP h 184 " --> pdb=" O LYS h 180 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU h 187 " --> pdb=" O VAL h 183 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N SER h 188 " --> pdb=" O ASP h 184 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU h 189 " --> pdb=" O ALA h 185 " (cutoff:3.500A) Processing helix chain 'h' and resid 208 through 212 Processing helix chain 'h' and resid 264 through 289 removed outlier: 3.635A pdb=" N GLN h 268 " --> pdb=" O VAL h 264 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALA h 269 " --> pdb=" O GLU h 265 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILE h 270 " --> pdb=" O ASP h 266 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL h 271 " --> pdb=" O TYR h 267 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU h 274 " --> pdb=" O ILE h 270 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N TRP h 275 " --> pdb=" O VAL h 271 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS h 281 " --> pdb=" O LEU h 277 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL h 285 " --> pdb=" O LYS h 281 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N THR h 288 " --> pdb=" O GLN h 284 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY h 289 " --> pdb=" O VAL h 285 " (cutoff:3.500A) Processing helix chain 'h' and resid 300 through 310 removed outlier: 4.160A pdb=" N ASP h 309 " --> pdb=" O GLN h 305 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ARG h 310 " --> pdb=" O PHE h 306 " (cutoff:3.500A) Processing helix chain 'h' and resid 319 through 330 removed outlier: 4.110A pdb=" N GLN h 328 " --> pdb=" O ASN h 324 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA h 329 " --> pdb=" O ARG h 325 " (cutoff:3.500A) Processing helix chain 'h' and resid 342 through 346 Processing helix chain 'h' and resid 382 through 406 removed outlier: 3.782A pdb=" N ILE h 386 " --> pdb=" O ALA h 382 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA h 387 " --> pdb=" O GLU h 383 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ILE h 399 " --> pdb=" O ASP h 395 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL h 400 " --> pdb=" O ALA h 396 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU h 404 " --> pdb=" O VAL h 400 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLN h 405 " --> pdb=" O LYS h 401 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASN h 406 " --> pdb=" O ARG h 402 " (cutoff:3.500A) Processing helix chain 'h' and resid 414 through 429 removed outlier: 3.502A pdb=" N MET h 418 " --> pdb=" O GLY h 414 " (cutoff:3.500A) Processing helix chain 'h' and resid 433 through 446 removed outlier: 4.208A pdb=" N MET h 437 " --> pdb=" O GLY h 433 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE h 438 " --> pdb=" O LYS h 434 " (cutoff:3.500A) Processing helix chain 'h' and resid 447 through 458 removed outlier: 3.550A pdb=" N LEU h 453 " --> pdb=" O ILE h 449 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N CYS h 454 " --> pdb=" O PRO h 450 " (cutoff:3.500A) Processing helix chain 'h' and resid 460 through 472 removed outlier: 4.007A pdb=" N ILE h 464 " --> pdb=" O ASP h 460 " (cutoff:3.500A) Processing helix chain 'h' and resid 499 through 519 removed outlier: 4.389A pdb=" N LYS h 503 " --> pdb=" O PRO h 499 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE h 517 " --> pdb=" O ALA h 513 " (cutoff:3.500A) Processing helix chain 'H' and resid 24 through 41 removed outlier: 3.698A pdb=" N ASN H 29 " --> pdb=" O GLN H 25 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA H 39 " --> pdb=" O ALA H 35 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU H 40 " --> pdb=" O VAL H 36 " (cutoff:3.500A) Processing helix chain 'H' and resid 65 through 73 removed outlier: 3.653A pdb=" N LEU H 70 " --> pdb=" O GLY H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 81 through 94 removed outlier: 3.584A pdb=" N GLU H 93 " --> pdb=" O ALA H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 97 through 112 removed outlier: 3.513A pdb=" N THR H 102 " --> pdb=" O THR H 98 " (cutoff:3.500A) Processing helix chain 'H' and resid 112 through 118 removed outlier: 3.582A pdb=" N GLU H 118 " --> pdb=" O PRO H 114 " (cutoff:3.500A) Processing helix chain 'H' and resid 121 through 144 removed outlier: 3.528A pdb=" N ILE H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N MET H 126 " --> pdb=" O SER H 122 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLY H 128 " --> pdb=" O LEU H 124 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER H 134 " --> pdb=" O ARG H 130 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU H 135 " --> pdb=" O LYS H 131 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLU H 138 " --> pdb=" O SER H 134 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU H 142 " --> pdb=" O GLU H 138 " (cutoff:3.500A) Processing helix chain 'H' and resid 171 through 173 No H-bonds generated for 'chain 'H' and resid 171 through 173' Processing helix chain 'H' and resid 174 through 188 removed outlier: 3.608A pdb=" N VAL H 179 " --> pdb=" O ALA H 175 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N LYS H 180 " --> pdb=" O ASP H 176 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N MET H 181 " --> pdb=" O PHE H 177 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ASP H 184 " --> pdb=" O LYS H 180 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N VAL H 186 " --> pdb=" O CYS H 182 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU H 187 " --> pdb=" O VAL H 183 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SER H 188 " --> pdb=" O ASP H 184 " (cutoff:3.500A) Processing helix chain 'H' and resid 208 through 212 Processing helix chain 'H' and resid 263 through 288 removed outlier: 3.524A pdb=" N GLN H 268 " --> pdb=" O VAL H 264 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ALA H 269 " --> pdb=" O GLU H 265 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N VAL H 271 " --> pdb=" O TYR H 267 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL H 285 " --> pdb=" O LYS H 281 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR H 288 " --> pdb=" O GLN H 284 " (cutoff:3.500A) Processing helix chain 'H' and resid 300 through 310 removed outlier: 3.610A pdb=" N ASP H 309 " --> pdb=" O GLN H 305 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ARG H 310 " --> pdb=" O PHE H 306 " (cutoff:3.500A) Processing helix chain 'H' and resid 319 through 331 removed outlier: 3.696A pdb=" N ARG H 325 " --> pdb=" O ASP H 321 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLN H 328 " --> pdb=" O ASN H 324 " (cutoff:3.500A) Processing helix chain 'H' and resid 342 through 346 Processing helix chain 'H' and resid 382 through 406 removed outlier: 3.631A pdb=" N ILE H 386 " --> pdb=" O ALA H 382 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA H 387 " --> pdb=" O GLU H 383 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLU H 390 " --> pdb=" O ILE H 386 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N MET H 398 " --> pdb=" O HIS H 394 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ILE H 399 " --> pdb=" O ASP H 395 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU H 404 " --> pdb=" O VAL H 400 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLN H 405 " --> pdb=" O LYS H 401 " (cutoff:3.500A) Processing helix chain 'H' and resid 414 through 431 removed outlier: 3.530A pdb=" N MET H 418 " --> pdb=" O GLY H 414 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLU H 419 " --> pdb=" O ALA H 415 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N CYS H 423 " --> pdb=" O GLU H 419 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ASP H 426 " --> pdb=" O LYS H 422 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE H 431 " --> pdb=" O TYR H 427 " (cutoff:3.500A) Processing helix chain 'H' and resid 435 through 446 Processing helix chain 'H' and resid 447 through 456 Processing helix chain 'H' and resid 460 through 470 removed outlier: 3.529A pdb=" N ARG H 469 " --> pdb=" O LEU H 465 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N LEU H 470 " --> pdb=" O ASN H 466 " (cutoff:3.500A) Processing helix chain 'H' and resid 471 through 476 Processing helix chain 'H' and resid 500 through 519 removed outlier: 3.525A pdb=" N ASN H 505 " --> pdb=" O LEU H 501 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ILE H 517 " --> pdb=" O ALA H 513 " (cutoff:3.500A) Processing helix chain 'q' and resid 8 through 13 removed outlier: 3.578A pdb=" N ALA q 11 " --> pdb=" O ASN q 8 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY q 12 " --> pdb=" O PRO q 9 " (cutoff:3.500A) Processing helix chain 'q' and resid 29 through 35 Processing helix chain 'q' and resid 35 through 44 Processing helix chain 'q' and resid 67 through 75 removed outlier: 3.619A pdb=" N GLU q 74 " --> pdb=" O THR q 70 " (cutoff:3.500A) Processing helix chain 'q' and resid 79 through 95 removed outlier: 3.893A pdb=" N LYS q 83 " --> pdb=" O HIS q 79 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N VAL q 84 " --> pdb=" O PRO q 80 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU q 85 " --> pdb=" O ALA q 81 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN q 92 " --> pdb=" O ALA q 88 " (cutoff:3.500A) Processing helix chain 'q' and resid 99 through 120 removed outlier: 3.519A pdb=" N MET q 104 " --> pdb=" O THR q 100 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU q 111 " --> pdb=" O ALA q 107 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLU q 115 " --> pdb=" O LEU q 111 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N LYS q 116 " --> pdb=" O ASN q 112 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LEU q 117 " --> pdb=" O VAL q 113 " (cutoff:3.500A) Processing helix chain 'q' and resid 123 through 142 removed outlier: 3.620A pdb=" N GLN q 129 " --> pdb=" O VAL q 125 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU q 142 " --> pdb=" O THR q 138 " (cutoff:3.500A) Processing helix chain 'q' and resid 155 through 161 removed outlier: 3.784A pdb=" N LYS q 161 " --> pdb=" O GLU q 158 " (cutoff:3.500A) Processing helix chain 'q' and resid 162 through 170 removed outlier: 3.581A pdb=" N VAL q 166 " --> pdb=" O MET q 162 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER q 169 " --> pdb=" O PRO q 165 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS q 170 " --> pdb=" O VAL q 166 " (cutoff:3.500A) Processing helix chain 'q' and resid 175 through 190 Processing helix chain 'q' and resid 216 through 220 Processing helix chain 'q' and resid 270 through 294 removed outlier: 3.566A pdb=" N LEU q 274 " --> pdb=" O ALA q 270 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ASP q 275 " --> pdb=" O GLN q 271 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N SER q 277 " --> pdb=" O MET q 273 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS q 278 " --> pdb=" O LEU q 274 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLU q 280 " --> pdb=" O PHE q 276 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU q 281 " --> pdb=" O SER q 277 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ILE q 284 " --> pdb=" O GLU q 280 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N MET q 287 " --> pdb=" O GLN q 283 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLU q 290 " --> pdb=" O ALA q 286 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ILE q 291 " --> pdb=" O MET q 287 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA q 292 " --> pdb=" O MET q 288 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET q 294 " --> pdb=" O GLU q 290 " (cutoff:3.500A) Processing helix chain 'q' and resid 306 through 316 removed outlier: 4.061A pdb=" N TYR q 312 " --> pdb=" O LEU q 308 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU q 313 " --> pdb=" O ALA q 309 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ARG q 315 " --> pdb=" O HIS q 311 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N TYR q 316 " --> pdb=" O TYR q 312 " (cutoff:3.500A) Processing helix chain 'q' and resid 328 through 337 removed outlier: 3.613A pdb=" N LEU q 332 " --> pdb=" O GLU q 328 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N CYS q 333 " --> pdb=" O LEU q 329 " (cutoff:3.500A) Processing helix chain 'q' and resid 348 through 352 removed outlier: 3.550A pdb=" N LEU q 352 " --> pdb=" O PRO q 349 " (cutoff:3.500A) Processing helix chain 'q' and resid 390 through 413 removed outlier: 3.691A pdb=" N LEU q 394 " --> pdb=" O THR q 390 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASP q 396 " --> pdb=" O ASN q 392 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE q 397 " --> pdb=" O ASN q 393 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N VAL q 408 " --> pdb=" O GLY q 404 " (cutoff:3.500A) Processing helix chain 'q' and resid 424 through 441 removed outlier: 3.738A pdb=" N ILE q 428 " --> pdb=" O GLY q 424 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER q 432 " --> pdb=" O ILE q 428 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU q 439 " --> pdb=" O THR q 435 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ARG q 440 " --> pdb=" O LYS q 436 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N THR q 441 " --> pdb=" O TYR q 437 " (cutoff:3.500A) Processing helix chain 'q' and resid 445 through 455 removed outlier: 3.566A pdb=" N ALA q 455 " --> pdb=" O GLN q 451 " (cutoff:3.500A) Processing helix chain 'q' and resid 457 through 466 removed outlier: 3.603A pdb=" N ARG q 461 " --> pdb=" O GLU q 457 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LEU q 463 " --> pdb=" O VAL q 459 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA q 464 " --> pdb=" O PRO q 460 " (cutoff:3.500A) Processing helix chain 'q' and resid 473 through 482 removed outlier: 3.574A pdb=" N TYR q 479 " --> pdb=" O LEU q 475 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALA q 480 " --> pdb=" O PRO q 476 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA q 481 " --> pdb=" O ASN q 477 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N HIS q 482 " --> pdb=" O LEU q 478 " (cutoff:3.500A) Processing helix chain 'q' and resid 504 through 508 removed outlier: 3.710A pdb=" N GLU q 507 " --> pdb=" O GLU q 504 " (cutoff:3.500A) Processing helix chain 'q' and resid 511 through 516 removed outlier: 4.308A pdb=" N GLU q 515 " --> pdb=" O ASP q 511 " (cutoff:3.500A) Processing helix chain 'q' and resid 520 through 541 removed outlier: 3.576A pdb=" N VAL q 538 " --> pdb=" O ALA q 534 " (cutoff:3.500A) Processing helix chain 'Q' and resid 10 through 14 removed outlier: 3.924A pdb=" N LEU Q 13 " --> pdb=" O ASN Q 10 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N PHE Q 14 " --> pdb=" O ALA Q 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 10 through 14' Processing helix chain 'Q' and resid 26 through 44 removed outlier: 3.665A pdb=" N GLU Q 37 " --> pdb=" O ALA Q 33 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N LEU Q 38 " --> pdb=" O ALA Q 34 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N MET Q 41 " --> pdb=" O GLU Q 37 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N CYS Q 42 " --> pdb=" O LEU Q 38 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N THR Q 44 " --> pdb=" O GLN Q 40 " (cutoff:3.500A) Processing helix chain 'Q' and resid 67 through 75 removed outlier: 3.901A pdb=" N ARG Q 73 " --> pdb=" O ALA Q 69 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N GLU Q 74 " --> pdb=" O THR Q 70 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU Q 75 " --> pdb=" O MET Q 71 " (cutoff:3.500A) Processing helix chain 'Q' and resid 79 through 96 removed outlier: 3.581A pdb=" N LYS Q 83 " --> pdb=" O HIS Q 79 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL Q 84 " --> pdb=" O PRO Q 80 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU Q 85 " --> pdb=" O ALA Q 81 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN Q 91 " --> pdb=" O MET Q 87 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLN Q 92 " --> pdb=" O ALA Q 88 " (cutoff:3.500A) Processing helix chain 'Q' and resid 99 through 120 removed outlier: 3.693A pdb=" N VAL Q 103 " --> pdb=" O GLY Q 99 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LEU Q 111 " --> pdb=" O ALA Q 107 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N LYS Q 116 " --> pdb=" O ASN Q 112 " (cutoff:3.500A) Processing helix chain 'Q' and resid 123 through 145 removed outlier: 3.518A pdb=" N PHE Q 137 " --> pdb=" O MET Q 133 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ASP Q 143 " --> pdb=" O LEU Q 139 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU Q 144 " --> pdb=" O LYS Q 140 " (cutoff:3.500A) Processing helix chain 'Q' and resid 157 through 161 Processing helix chain 'Q' and resid 162 through 168 removed outlier: 3.643A pdb=" N VAL Q 166 " --> pdb=" O MET Q 162 " (cutoff:3.500A) Processing helix chain 'Q' and resid 174 through 190 removed outlier: 4.010A pdb=" N LEU Q 178 " --> pdb=" O SER Q 174 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU Q 181 " --> pdb=" O ILE Q 177 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL Q 182 " --> pdb=" O LEU Q 178 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA Q 185 " --> pdb=" O LEU Q 181 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER Q 187 " --> pdb=" O SER Q 183 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N HIS Q 188 " --> pdb=" O GLU Q 184 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N VAL Q 189 " --> pdb=" O ALA Q 185 " (cutoff:3.500A) Processing helix chain 'Q' and resid 216 through 220 Processing helix chain 'Q' and resid 269 through 294 removed outlier: 3.836A pdb=" N ASP Q 275 " --> pdb=" O GLN Q 271 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N SER Q 277 " --> pdb=" O MET Q 273 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N LYS Q 278 " --> pdb=" O LEU Q 274 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLU Q 280 " --> pdb=" O PHE Q 276 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU Q 281 " --> pdb=" O SER Q 277 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ILE Q 284 " --> pdb=" O GLU Q 280 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N GLU Q 290 " --> pdb=" O ALA Q 286 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE Q 291 " --> pdb=" O MET Q 287 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET Q 294 " --> pdb=" O GLU Q 290 " (cutoff:3.500A) Processing helix chain 'Q' and resid 306 through 316 removed outlier: 4.205A pdb=" N TYR Q 312 " --> pdb=" O LEU Q 308 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU Q 313 " --> pdb=" O ALA Q 309 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR Q 316 " --> pdb=" O TYR Q 312 " (cutoff:3.500A) Processing helix chain 'Q' and resid 326 through 337 removed outlier: 3.872A pdb=" N LEU Q 332 " --> pdb=" O GLU Q 328 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N CYS Q 333 " --> pdb=" O LEU Q 329 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ARG Q 334 " --> pdb=" O ARG Q 330 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N VAL Q 335 " --> pdb=" O ARG Q 331 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N CYS Q 336 " --> pdb=" O LEU Q 332 " (cutoff:3.500A) Processing helix chain 'Q' and resid 348 through 352 Processing helix chain 'Q' and resid 390 through 410 removed outlier: 3.516A pdb=" N LEU Q 394 " --> pdb=" O THR Q 390 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ASP Q 396 " --> pdb=" O ASN Q 392 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLY Q 410 " --> pdb=" O ALA Q 406 " (cutoff:3.500A) Processing helix chain 'Q' and resid 424 through 440 removed outlier: 3.547A pdb=" N LEU Q 430 " --> pdb=" O THR Q 426 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE Q 431 " --> pdb=" O GLU Q 427 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N SER Q 432 " --> pdb=" O ILE Q 428 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU Q 439 " --> pdb=" O THR Q 435 " (cutoff:3.500A) Processing helix chain 'Q' and resid 445 through 455 Processing helix chain 'Q' and resid 457 through 466 Processing helix chain 'Q' and resid 470 through 483 Proline residue: Q 476 - end of helix removed outlier: 3.592A pdb=" N TYR Q 479 " --> pdb=" O LEU Q 475 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA Q 480 " --> pdb=" O PRO Q 476 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N ALA Q 481 " --> pdb=" O ASN Q 477 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N HIS Q 482 " --> pdb=" O LEU Q 478 " (cutoff:3.500A) Processing helix chain 'Q' and resid 493 through 497 Processing helix chain 'Q' and resid 511 through 516 removed outlier: 4.183A pdb=" N GLU Q 515 " --> pdb=" O ASP Q 511 " (cutoff:3.500A) Processing helix chain 'Q' and resid 521 through 540 removed outlier: 3.870A pdb=" N PHE Q 526 " --> pdb=" O ALA Q 522 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL Q 538 " --> pdb=" O ALA Q 534 " (cutoff:3.500A) Processing helix chain 'z' and resid 15 through 34 removed outlier: 3.958A pdb=" N VAL z 21 " --> pdb=" O ALA z 17 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL z 32 " --> pdb=" O GLY z 28 " (cutoff:3.500A) Processing helix chain 'z' and resid 35 through 37 No H-bonds generated for 'chain 'z' and resid 35 through 37' Processing helix chain 'z' and resid 58 through 66 removed outlier: 3.637A pdb=" N LEU z 62 " --> pdb=" O ASP z 58 " (cutoff:3.500A) Processing helix chain 'z' and resid 70 through 87 removed outlier: 3.808A pdb=" N LEU z 75 " --> pdb=" O PRO z 71 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE z 76 " --> pdb=" O THR z 72 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ILE z 86 " --> pdb=" O ALA z 82 " (cutoff:3.500A) Processing helix chain 'z' and resid 90 through 110 removed outlier: 4.029A pdb=" N PHE z 108 " --> pdb=" O GLN z 104 " (cutoff:3.500A) Processing helix chain 'z' and resid 114 through 137 removed outlier: 3.620A pdb=" N ILE z 118 " --> pdb=" O HIS z 114 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU z 135 " --> pdb=" O LYS z 131 " (cutoff:3.500A) Processing helix chain 'z' and resid 146 through 159 removed outlier: 3.878A pdb=" N LEU z 150 " --> pdb=" O ASP z 146 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N SER z 157 " --> pdb=" O VAL z 153 " (cutoff:3.500A) Processing helix chain 'z' and resid 163 through 177 removed outlier: 3.681A pdb=" N VAL z 169 " --> pdb=" O ASP z 165 " (cutoff:3.500A) Proline residue: z 172 - end of helix Processing helix chain 'z' and resid 203 through 207 removed outlier: 3.954A pdb=" N THR z 207 " --> pdb=" O PRO z 204 " (cutoff:3.500A) Processing helix chain 'z' and resid 255 through 257 No H-bonds generated for 'chain 'z' and resid 255 through 257' Processing helix chain 'z' and resid 258 through 285 removed outlier: 3.581A pdb=" N GLU z 266 " --> pdb=" O LEU z 262 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ARG z 267 " --> pdb=" O ALA z 263 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N PHE z 269 " --> pdb=" O SER z 265 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N VAL z 270 " --> pdb=" O GLU z 266 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LYS z 276 " --> pdb=" O ALA z 272 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE z 277 " --> pdb=" O LYS z 273 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN z 282 " --> pdb=" O ILE z 278 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N VAL z 284 " --> pdb=" O LEU z 280 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N CYS z 285 " --> pdb=" O LYS z 281 " (cutoff:3.500A) Processing helix chain 'z' and resid 302 through 304 No H-bonds generated for 'chain 'z' and resid 302 through 304' Processing helix chain 'z' and resid 305 through 312 removed outlier: 3.551A pdb=" N PHE z 309 " --> pdb=" O SER z 305 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N HIS z 312 " --> pdb=" O VAL z 308 " (cutoff:3.500A) Processing helix chain 'z' and resid 323 through 332 removed outlier: 3.767A pdb=" N ARG z 327 " --> pdb=" O ARG z 323 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLN z 329 " --> pdb=" O MET z 325 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU z 330 " --> pdb=" O GLU z 326 " (cutoff:3.500A) Processing helix chain 'z' and resid 384 through 408 removed outlier: 3.954A pdb=" N LEU z 388 " --> pdb=" O THR z 384 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA z 389 " --> pdb=" O HIS z 385 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ARG z 400 " --> pdb=" O ARG z 396 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA z 401 " --> pdb=" O ASP z 397 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL z 402 " --> pdb=" O GLY z 398 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N VAL z 405 " --> pdb=" O ALA z 401 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU z 406 " --> pdb=" O VAL z 402 " (cutoff:3.500A) Processing helix chain 'z' and resid 416 through 426 removed outlier: 3.569A pdb=" N SER z 423 " --> pdb=" O TYR z 419 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ARG z 424 " --> pdb=" O ILE z 420 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N TYR z 425 " --> pdb=" O ALA z 421 " (cutoff:3.500A) Processing helix chain 'z' and resid 439 through 451 removed outlier: 4.235A pdb=" N GLY z 443 " --> pdb=" O LYS z 439 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU z 451 " --> pdb=" O PHE z 447 " (cutoff:3.500A) Processing helix chain 'z' and resid 452 through 463 Processing helix chain 'z' and resid 465 through 483 removed outlier: 3.729A pdb=" N MET z 472 " --> pdb=" O ASP z 468 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VAL z 473 " --> pdb=" O VAL z 469 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP z 479 " --> pdb=" O ASP z 475 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN z 481 " --> pdb=" O LEU z 477 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP z 482 " --> pdb=" O ASP z 478 " (cutoff:3.500A) Processing helix chain 'z' and resid 500 through 505 Processing helix chain 'z' and resid 509 through 529 removed outlier: 3.590A pdb=" N LEU z 513 " --> pdb=" O SER z 509 " (cutoff:3.500A) Processing helix chain 'Z' and resid 3 through 7 Processing helix chain 'Z' and resid 15 through 35 removed outlier: 3.694A pdb=" N VAL Z 21 " --> pdb=" O ALA Z 17 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASN Z 22 " --> pdb=" O ALA Z 18 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL Z 23 " --> pdb=" O LEU Z 19 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N THR Z 35 " --> pdb=" O SER Z 31 " (cutoff:3.500A) Processing helix chain 'Z' and resid 58 through 66 removed outlier: 3.811A pdb=" N LEU Z 62 " --> pdb=" O ASP Z 58 " (cutoff:3.500A) Processing helix chain 'Z' and resid 70 through 88 removed outlier: 3.529A pdb=" N VAL Z 74 " --> pdb=" O SER Z 70 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU Z 75 " --> pdb=" O PRO Z 71 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP Z 84 " --> pdb=" O ALA Z 80 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE Z 86 " --> pdb=" O ALA Z 82 " (cutoff:3.500A) Processing helix chain 'Z' and resid 90 through 111 removed outlier: 3.605A pdb=" N VAL Z 95 " --> pdb=" O THR Z 91 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG Z 103 " --> pdb=" O GLY Z 99 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG Z 107 " --> pdb=" O ARG Z 103 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N PHE Z 108 " --> pdb=" O GLN Z 104 " (cutoff:3.500A) Processing helix chain 'Z' and resid 114 through 137 removed outlier: 3.626A pdb=" N GLY Z 121 " --> pdb=" O ILE Z 117 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU Z 123 " --> pdb=" O THR Z 119 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE Z 124 " --> pdb=" O ASP Z 120 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLU Z 128 " --> pdb=" O ILE Z 124 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP Z 134 " --> pdb=" O MET Z 130 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N GLU Z 135 " --> pdb=" O LYS Z 131 " (cutoff:3.500A) Processing helix chain 'Z' and resid 141 through 145 removed outlier: 3.637A pdb=" N SER Z 144 " --> pdb=" O THR Z 141 " (cutoff:3.500A) Processing helix chain 'Z' and resid 146 through 162 removed outlier: 3.955A pdb=" N LEU Z 150 " --> pdb=" O ASP Z 146 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N SER Z 156 " --> pdb=" O GLN Z 152 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N SER Z 157 " --> pdb=" O VAL Z 153 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU Z 158 " --> pdb=" O ALA Z 154 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N THR Z 160 " --> pdb=" O SER Z 156 " (cutoff:3.500A) Processing helix chain 'Z' and resid 163 through 180 removed outlier: 3.787A pdb=" N VAL Z 169 " --> pdb=" O ASP Z 165 " (cutoff:3.500A) Proline residue: Z 172 - end of helix removed outlier: 3.960A pdb=" N SER Z 180 " --> pdb=" O ASP Z 176 " (cutoff:3.500A) Processing helix chain 'Z' and resid 189 through 194 removed outlier: 3.579A pdb=" N MET Z 193 " --> pdb=" O LEU Z 189 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL Z 194 " --> pdb=" O ASP Z 190 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 189 through 194' Processing helix chain 'Z' and resid 203 through 207 Processing helix chain 'Z' and resid 255 through 264 removed outlier: 3.657A pdb=" N ASP Z 260 " --> pdb=" O ALA Z 256 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA Z 264 " --> pdb=" O ASP Z 260 " (cutoff:3.500A) Processing helix chain 'Z' and resid 265 through 285 removed outlier: 3.955A pdb=" N PHE Z 269 " --> pdb=" O SER Z 265 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N VAL Z 270 " --> pdb=" O GLU Z 266 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYS Z 273 " --> pdb=" O PHE Z 269 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LYS Z 276 " --> pdb=" O ALA Z 272 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ILE Z 277 " --> pdb=" O LYS Z 273 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLU Z 283 " --> pdb=" O ASP Z 279 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N VAL Z 284 " --> pdb=" O LEU Z 280 " (cutoff:3.500A) Processing helix chain 'Z' and resid 302 through 304 No H-bonds generated for 'chain 'Z' and resid 302 through 304' Processing helix chain 'Z' and resid 305 through 312 removed outlier: 3.811A pdb=" N PHE Z 309 " --> pdb=" O SER Z 305 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N HIS Z 312 " --> pdb=" O VAL Z 308 " (cutoff:3.500A) Processing helix chain 'Z' and resid 321 through 332 removed outlier: 3.687A pdb=" N MET Z 325 " --> pdb=" O LYS Z 321 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLU Z 326 " --> pdb=" O ARG Z 322 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ARG Z 327 " --> pdb=" O ARG Z 323 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU Z 328 " --> pdb=" O ASN Z 324 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N GLN Z 329 " --> pdb=" O MET Z 325 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N LEU Z 330 " --> pdb=" O GLU Z 326 " (cutoff:3.500A) Processing helix chain 'Z' and resid 344 through 348 removed outlier: 3.569A pdb=" N ILE Z 347 " --> pdb=" O SER Z 344 " (cutoff:3.500A) Processing helix chain 'Z' and resid 384 through 408 removed outlier: 3.570A pdb=" N ARG Z 400 " --> pdb=" O ARG Z 396 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA Z 401 " --> pdb=" O ASP Z 397 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N VAL Z 405 " --> pdb=" O ALA Z 401 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU Z 406 " --> pdb=" O VAL Z 402 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ASP Z 408 " --> pdb=" O ASN Z 404 " (cutoff:3.500A) Processing helix chain 'Z' and resid 416 through 429 Processing helix chain 'Z' and resid 439 through 451 removed outlier: 3.864A pdb=" N GLY Z 443 " --> pdb=" O LYS Z 439 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ILE Z 444 " --> pdb=" O THR Z 440 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLU Z 445 " --> pdb=" O LYS Z 441 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU Z 451 " --> pdb=" O PHE Z 447 " (cutoff:3.500A) Processing helix chain 'Z' and resid 452 through 461 removed outlier: 3.684A pdb=" N VAL Z 459 " --> pdb=" O PRO Z 455 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASN Z 461 " --> pdb=" O THR Z 457 " (cutoff:3.500A) Processing helix chain 'Z' and resid 465 through 470 removed outlier: 3.625A pdb=" N LEU Z 470 " --> pdb=" O PRO Z 466 " (cutoff:3.500A) Processing helix chain 'Z' and resid 470 through 483 removed outlier: 3.945A pdb=" N ASP Z 479 " --> pdb=" O ASP Z 475 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLN Z 481 " --> pdb=" O LEU Z 477 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ASP Z 482 " --> pdb=" O ASP Z 478 " (cutoff:3.500A) Processing helix chain 'Z' and resid 500 through 505 Processing helix chain 'Z' and resid 509 through 529 removed outlier: 4.046A pdb=" N LEU Z 513 " --> pdb=" O SER Z 509 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ARG Z 514 " --> pdb=" O TYR Z 510 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'a' and resid 6 through 7 removed outlier: 5.838A pdb=" N ASN a 6 " --> pdb=" O ARG E 40 " (cutoff:3.500A) removed outlier: 5.743A pdb=" N ASP H 50 " --> pdb=" O ILE E 551 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ASN E 553 " --> pdb=" O ASP H 50 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE H 51 " --> pdb=" O SER H 63 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'a' and resid 18 through 20 removed outlier: 3.634A pdb=" N ILE a 20 " --> pdb=" O MET a 544 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N MET a 544 " --> pdb=" O ILE a 20 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ILE a 541 " --> pdb=" O ASP d 45 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N MET d 47 " --> pdb=" O ILE a 541 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N THR a 543 " --> pdb=" O MET d 47 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N LYS d 49 " --> pdb=" O THR a 543 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N ILE a 545 " --> pdb=" O LYS d 49 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS d 46 " --> pdb=" O SER d 58 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'a' and resid 60 through 63 removed outlier: 3.814A pdb=" N LYS a 51 " --> pdb=" O THR a 63 " (cutoff:3.500A) removed outlier: 7.748A pdb=" N ASP a 50 " --> pdb=" O ASP g 585 " (cutoff:3.500A) removed outlier: 9.041A pdb=" N VAL g 587 " --> pdb=" O ASP a 50 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N MET a 52 " --> pdb=" O VAL g 587 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'a' and resid 189 through 191 Processing sheet with id=AA5, first strand: chain 'a' and resid 204 through 209 removed outlier: 5.927A pdb=" N ASN a 204 " --> pdb=" O ILE a 385 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N LEU a 387 " --> pdb=" O ASN a 204 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N LEU a 206 " --> pdb=" O LEU a 387 " (cutoff:3.500A) removed outlier: 7.613A pdb=" N GLY a 389 " --> pdb=" O LEU a 206 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N ALA a 208 " --> pdb=" O GLY a 389 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'a' and resid 221 through 225 Processing sheet with id=AA7, first strand: chain 'a' and resid 244 through 247 removed outlier: 6.133A pdb=" N ALA a 245 " --> pdb=" O LEU a 297 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'a' and resid 263 through 264 removed outlier: 6.625A pdb=" N ILE a 264 " --> pdb=" O GLU g 262 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N THR q 264 " --> pdb=" O PHE z 251 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N TYR z 253 " --> pdb=" O THR q 264 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'a' and resid 418 through 420 Processing sheet with id=AB1, first strand: chain 'a' and resid 500 through 503 removed outlier: 3.559A pdb=" N VAL a 510 " --> pdb=" O GLY a 501 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 19 through 20 removed outlier: 3.632A pdb=" N ILE A 20 " --> pdb=" O MET A 544 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ILE A 541 " --> pdb=" O ASP D 45 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N MET D 47 " --> pdb=" O ILE A 541 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N THR A 543 " --> pdb=" O MET D 47 " (cutoff:3.500A) removed outlier: 7.636A pdb=" N LYS D 49 " --> pdb=" O THR A 543 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N ILE A 545 " --> pdb=" O LYS D 49 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 60 through 63 removed outlier: 3.525A pdb=" N LEU A 53 " --> pdb=" O THR A 61 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N THR A 63 " --> pdb=" O LYS A 51 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LYS A 51 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 7.648A pdb=" N ASP A 50 " --> pdb=" O ASP G 584 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE G 586 " --> pdb=" O ASP A 50 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N MET A 52 " --> pdb=" O ILE G 586 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 145 through 146 Processing sheet with id=AB5, first strand: chain 'A' and resid 189 through 191 removed outlier: 3.650A pdb=" N THR A 189 " --> pdb=" O LYS A 197 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LYS A 197 " --> pdb=" O THR A 189 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 204 through 207 removed outlier: 5.775A pdb=" N ASN A 204 " --> pdb=" O ILE A 385 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEU A 387 " --> pdb=" O ASN A 204 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N LEU A 206 " --> pdb=" O LEU A 387 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER A 384 " --> pdb=" O VAL A 219 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 223 through 224 removed outlier: 3.554A pdb=" N LYS A 375 " --> pdb=" O GLU A 360 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU A 360 " --> pdb=" O LYS A 375 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N THR A 377 " --> pdb=" O CYS A 358 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N CYS A 358 " --> pdb=" O THR A 377 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 244 through 247 removed outlier: 6.101A pdb=" N ALA A 245 " --> pdb=" O LEU A 297 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'b' and resid 11 through 14 removed outlier: 3.604A pdb=" N THR b 11 " --> pdb=" O ARG b 516 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N ASP e 71 " --> pdb=" O VAL b 511 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ASN b 513 " --> pdb=" O ASP e 71 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE e 75 " --> pdb=" O ILE b 515 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'b' and resid 54 through 57 removed outlier: 3.557A pdb=" N LYS b 44 " --> pdb=" O THR b 57 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N ASP b 43 " --> pdb=" O ASP d 523 " (cutoff:3.500A) removed outlier: 8.802A pdb=" N ALA d 525 " --> pdb=" O ASP b 43 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N LEU b 45 " --> pdb=" O ALA d 525 " (cutoff:3.500A) removed outlier: 7.188A pdb=" N SER d 527 " --> pdb=" O LEU b 45 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N GLN b 47 " --> pdb=" O SER d 527 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'b' and resid 193 through 199 removed outlier: 6.086A pdb=" N GLN b 194 " --> pdb=" O ILE b 367 " (cutoff:3.500A) removed outlier: 7.196A pdb=" N LEU b 369 " --> pdb=" O GLN b 194 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ILE b 196 " --> pdb=" O LEU b 369 " (cutoff:3.500A) removed outlier: 7.513A pdb=" N GLY b 371 " --> pdb=" O ILE b 196 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N ILE b 198 " --> pdb=" O GLY b 371 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'b' and resid 213 through 214 removed outlier: 3.795A pdb=" N GLN b 351 " --> pdb=" O LEU b 348 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU b 348 " --> pdb=" O GLN b 351 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'b' and resid 227 through 229 removed outlier: 8.139A pdb=" N GLU b 227 " --> pdb=" O VAL b 342 " (cutoff:3.500A) removed outlier: 7.687A pdb=" N VAL b 342 " --> pdb=" O GLU b 227 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA b 229 " --> pdb=" O CYS b 340 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'b' and resid 233 through 234 Processing sheet with id=AC6, first strand: chain 'b' and resid 250 through 252 Processing sheet with id=AC7, first strand: chain 'b' and resid 400 through 402 Processing sheet with id=AC8, first strand: chain 'b' and resid 470 through 473 Processing sheet with id=AC9, first strand: chain 'B' and resid 11 through 13 removed outlier: 4.032A pdb=" N VAL B 511 " --> pdb=" O ASP E 71 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N ILE E 73 " --> pdb=" O VAL B 511 " (cutoff:3.500A) removed outlier: 7.091A pdb=" N ASN B 513 " --> pdb=" O ILE E 73 " (cutoff:3.500A) removed outlier: 8.215A pdb=" N ILE E 75 " --> pdb=" O ASN B 513 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N ILE B 515 " --> pdb=" O ILE E 75 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 55 through 57 removed outlier: 3.531A pdb=" N THR B 57 " --> pdb=" O LYS B 44 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYS B 44 " --> pdb=" O THR B 57 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N ASP B 43 " --> pdb=" O ILE D 521 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ASP D 523 " --> pdb=" O ASP B 43 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 140 through 141 removed outlier: 3.534A pdb=" N VAL B 140 " --> pdb=" O THR B 400 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N THR B 400 " --> pdb=" O VAL B 140 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 194 through 199 removed outlier: 6.258A pdb=" N GLN B 194 " --> pdb=" O ILE B 367 " (cutoff:3.500A) removed outlier: 7.613A pdb=" N LEU B 369 " --> pdb=" O GLN B 194 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N ILE B 196 " --> pdb=" O LEU B 369 " (cutoff:3.500A) removed outlier: 8.181A pdb=" N GLY B 371 " --> pdb=" O ILE B 196 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N ILE B 198 " --> pdb=" O GLY B 371 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N THR B 366 " --> pdb=" O ASP B 209 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ASP B 209 " --> pdb=" O THR B 366 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL B 368 " --> pdb=" O PHE B 207 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N PHE B 207 " --> pdb=" O VAL B 368 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'B' and resid 304 through 306 removed outlier: 7.531A pdb=" N ASP B 341 " --> pdb=" O ASN B 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N LYS B 230 " --> pdb=" O GLU B 339 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N GLU B 339 " --> pdb=" O LYS B 230 " (cutoff:3.500A) removed outlier: 7.253A pdb=" N CYS B 340 " --> pdb=" O CYS B 359 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N CYS B 359 " --> pdb=" O CYS B 340 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU B 348 " --> pdb=" O GLN B 351 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLN B 351 " --> pdb=" O LEU B 348 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 250 through 252 removed outlier: 8.070A pdb=" N ASN D 251 " --> pdb=" O THR B 248 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N PHE B 250 " --> pdb=" O ASN D 251 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 470 through 473 Processing sheet with id=AD7, first strand: chain 'd' and resid 194 through 200 removed outlier: 6.250A pdb=" N ARG d 195 " --> pdb=" O VAL d 377 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N ILE d 379 " --> pdb=" O ARG d 195 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N VAL d 197 " --> pdb=" O ILE d 379 " (cutoff:3.500A) removed outlier: 8.104A pdb=" N GLY d 381 " --> pdb=" O VAL d 197 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N LYS d 199 " --> pdb=" O GLY d 381 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N SER d 376 " --> pdb=" O ILE d 210 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL d 378 " --> pdb=" O GLU d 208 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLU d 208 " --> pdb=" O VAL d 378 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'd' and resid 214 through 215 removed outlier: 3.676A pdb=" N VAL d 361 " --> pdb=" O LEU d 215 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU d 349 " --> pdb=" O THR d 364 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N ASP d 348 " --> pdb=" O LYS d 231 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'd' and resid 285 through 289 removed outlier: 3.782A pdb=" N ASP d 315 " --> pdb=" O ILE d 288 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'd' and resid 410 through 412 Processing sheet with id=AE2, first strand: chain 'd' and resid 480 through 483 removed outlier: 3.516A pdb=" N GLY d 488 " --> pdb=" O SER d 483 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 194 through 198 removed outlier: 6.725A pdb=" N ARG D 195 " --> pdb=" O VAL D 377 " (cutoff:3.500A) removed outlier: 7.649A pdb=" N ILE D 379 " --> pdb=" O ARG D 195 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N VAL D 197 " --> pdb=" O ILE D 379 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N SER D 376 " --> pdb=" O ILE D 210 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL D 378 " --> pdb=" O GLU D 208 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLU D 208 " --> pdb=" O VAL D 378 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 214 through 215 removed outlier: 3.549A pdb=" N VAL D 361 " --> pdb=" O LEU D 215 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU D 351 " --> pdb=" O ARG D 362 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASP D 348 " --> pdb=" O LYS D 231 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 234 through 237 removed outlier: 3.679A pdb=" N GLN D 289 " --> pdb=" O ILE D 237 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 410 through 411 Processing sheet with id=AE7, first strand: chain 'D' and resid 481 through 483 removed outlier: 3.837A pdb=" N GLY D 488 " --> pdb=" O SER D 483 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'e' and resid 38 through 41 removed outlier: 6.268A pdb=" N ASP h 50 " --> pdb=" O ILE e 551 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ASN e 553 " --> pdb=" O ASP h 50 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER e 557 " --> pdb=" O VAL h 54 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ILE h 51 " --> pdb=" O SER h 63 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N SER h 63 " --> pdb=" O ILE h 51 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE h 53 " --> pdb=" O THR h 61 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR h 61 " --> pdb=" O ILE h 53 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'e' and resid 166 through 167 removed outlier: 3.803A pdb=" N ASP e 166 " --> pdb=" O VAL e 439 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'e' and resid 224 through 228 removed outlier: 7.151A pdb=" N LYS e 225 " --> pdb=" O CYS e 406 " (cutoff:3.500A) removed outlier: 8.316A pdb=" N VAL e 408 " --> pdb=" O LYS e 225 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N GLN e 227 " --> pdb=" O VAL e 408 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE e 240 " --> pdb=" O THR e 405 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'e' and resid 244 through 245 removed outlier: 3.671A pdb=" N ILE e 394 " --> pdb=" O TYR e 381 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N TYR e 381 " --> pdb=" O ILE e 394 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG e 379 " --> pdb=" O GLU e 396 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'e' and resid 270 through 271 removed outlier: 7.326A pdb=" N ALA e 270 " --> pdb=" O ILE e 322 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N VAL e 321 " --> pdb=" O VAL e 343 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF3 Processing sheet with id=AF4, first strand: chain 'e' and resid 285 through 287 Processing sheet with id=AF5, first strand: chain 'E' and resid 224 through 228 removed outlier: 7.173A pdb=" N LYS E 225 " --> pdb=" O CYS E 406 " (cutoff:3.500A) removed outlier: 8.390A pdb=" N VAL E 408 " --> pdb=" O LYS E 225 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N GLN E 227 " --> pdb=" O VAL E 408 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE E 240 " --> pdb=" O THR E 405 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 244 through 245 removed outlier: 4.639A pdb=" N MET E 392 " --> pdb=" O GLN E 383 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLN E 383 " --> pdb=" O MET E 392 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG E 379 " --> pdb=" O GLU E 396 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'E' and resid 270 through 272 removed outlier: 7.176A pdb=" N VAL E 321 " --> pdb=" O VAL E 343 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'g' and resid 55 through 58 removed outlier: 6.909A pdb=" N LEU g 45 " --> pdb=" O GLU z 532 " (cutoff:3.500A) removed outlier: 7.943A pdb=" N LEU z 534 " --> pdb=" O LEU g 45 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N MET g 47 " --> pdb=" O LEU z 534 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU z 11 " --> pdb=" O ARG z 535 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'g' and resid 141 through 142 Processing sheet with id=AG1, first strand: chain 'g' and resid 204 through 209 removed outlier: 6.992A pdb=" N ARG g 205 " --> pdb=" O ILE g 439 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N LEU g 441 " --> pdb=" O ARG g 205 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLU g 207 " --> pdb=" O LEU g 441 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N MET g 440 " --> pdb=" O ARG g 218 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N ARG g 218 " --> pdb=" O MET g 440 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'g' and resid 237 through 238 removed outlier: 3.708A pdb=" N PHE g 355 " --> pdb=" O ILE g 238 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N PHE g 355 " --> pdb=" O PHE g 367 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N PHE g 367 " --> pdb=" O PHE g 355 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N VAL g 357 " --> pdb=" O PHE g 365 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N PHE g 365 " --> pdb=" O VAL g 357 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'g' and resid 243 through 246 removed outlier: 3.619A pdb=" N VAL g 244 " --> pdb=" O LEU g 294 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'G' and resid 55 through 58 removed outlier: 5.972A pdb=" N LEU G 45 " --> pdb=" O CYS Z 530 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLU Z 532 " --> pdb=" O LEU G 45 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N GLU Z 11 " --> pdb=" O ARG Z 535 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'G' and resid 204 through 205 removed outlier: 3.744A pdb=" N ARG G 205 " --> pdb=" O CYS G 437 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE G 439 " --> pdb=" O ARG G 205 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'G' and resid 243 through 246 Processing sheet with id=AG7, first strand: chain 'G' and resid 352 through 359 removed outlier: 3.624A pdb=" N LEU G 354 " --> pdb=" O ASP G 369 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE G 365 " --> pdb=" O GLU G 358 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'G' and resid 472 through 473 Processing sheet with id=AG9, first strand: chain 'G' and resid 542 through 544 Processing sheet with id=AH1, first strand: chain 'h' and resid 18 through 21 removed outlier: 3.545A pdb=" N SER h 20 " --> pdb=" O THR h 523 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N ASN q 52 " --> pdb=" O VAL h 520 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N GLU h 522 " --> pdb=" O ASN q 52 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE q 54 " --> pdb=" O GLU h 522 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS q 53 " --> pdb=" O THR q 65 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N THR q 65 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ILE q 55 " --> pdb=" O ILE q 63 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'h' and resid 201 through 203 removed outlier: 3.604A pdb=" N LYS h 202 " --> pdb=" O LEU h 376 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LEU h 378 " --> pdb=" O LYS h 202 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N THR h 375 " --> pdb=" O ILE h 215 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE h 215 " --> pdb=" O THR h 375 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LEU h 377 " --> pdb=" O LEU h 213 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N LEU h 213 " --> pdb=" O LEU h 377 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH2 Processing sheet with id=AH3, first strand: chain 'h' and resid 235 through 236 removed outlier: 3.612A pdb=" N GLU h 353 " --> pdb=" O LEU h 364 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'h' and resid 241 through 244 removed outlier: 3.530A pdb=" N SER h 295 " --> pdb=" O ALA h 315 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'h' and resid 479 through 480 Processing sheet with id=AH6, first strand: chain 'H' and resid 202 through 203 removed outlier: 7.335A pdb=" N LYS H 202 " --> pdb=" O LEU H 378 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH6 Processing sheet with id=AH7, first strand: chain 'H' and resid 235 through 236 removed outlier: 3.790A pdb=" N LEU H 351 " --> pdb=" O GLN H 366 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N GLN H 366 " --> pdb=" O LEU H 351 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N GLU H 353 " --> pdb=" O LEU H 364 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU H 364 " --> pdb=" O GLU H 353 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N MET H 355 " --> pdb=" O TYR H 362 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 313 through 314 removed outlier: 9.069A pdb=" N GLN H 335 " --> pdb=" O ILE H 241 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N SER H 243 " --> pdb=" O GLN H 335 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'H' and resid 313 through 314 Processing sheet with id=AI1, first strand: chain 'H' and resid 479 through 481 removed outlier: 3.698A pdb=" N GLY H 480 " --> pdb=" O GLY H 489 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'H' and resid 520 through 525 removed outlier: 6.999A pdb=" N ASN Q 52 " --> pdb=" O VAL H 520 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N GLU H 522 " --> pdb=" O ASN Q 52 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE Q 55 " --> pdb=" O ILE Q 63 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE Q 63 " --> pdb=" O ILE Q 55 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'q' and resid 20 through 21 removed outlier: 3.940A pdb=" N LYS z 44 " --> pdb=" O THR z 56 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N THR z 56 " --> pdb=" O LYS z 44 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'q' and resid 209 through 213 removed outlier: 3.724A pdb=" N GLY q 388 " --> pdb=" O ILE q 212 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE q 223 " --> pdb=" O THR q 383 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'q' and resid 227 through 228 removed outlier: 3.612A pdb=" N PHE q 228 " --> pdb=" O THR q 369 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS q 359 " --> pdb=" O VAL q 370 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'q' and resid 319 through 321 removed outlier: 6.551A pdb=" N LYS q 246 " --> pdb=" O VAL q 296 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N CYS q 298 " --> pdb=" O LYS q 246 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY q 353 " --> pdb=" O VAL q 247 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'q' and resid 420 through 421 Processing sheet with id=AI8, first strand: chain 'Q' and resid 19 through 22 removed outlier: 3.557A pdb=" N MET Z 45 " --> pdb=" O GLN Q 543 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N LYS Z 44 " --> pdb=" O THR Z 56 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'Q' and resid 208 through 213 removed outlier: 6.717A pdb=" N ARG Q 208 " --> pdb=" O ILE Q 384 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU Q 386 " --> pdb=" O ARG Q 208 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N VAL Q 210 " --> pdb=" O LEU Q 386 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N GLY Q 388 " --> pdb=" O VAL Q 210 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ILE Q 212 " --> pdb=" O GLY Q 388 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N THR Q 221 " --> pdb=" O ILE Q 385 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'Q' and resid 227 through 229 removed outlier: 3.998A pdb=" N PHE Q 228 " --> pdb=" O THR Q 369 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N MET Q 361 " --> pdb=" O VAL Q 368 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS Q 359 " --> pdb=" O VAL Q 370 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'Q' and resid 246 through 250 removed outlier: 6.866A pdb=" N LYS Q 246 " --> pdb=" O VAL Q 296 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N CYS Q 298 " --> pdb=" O LYS Q 246 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'Q' and resid 419 through 421 Processing sheet with id=AJ4, first strand: chain 'z' and resid 138 through 139 Processing sheet with id=AJ5, first strand: chain 'z' and resid 196 through 199 removed outlier: 3.687A pdb=" N MET z 197 " --> pdb=" O ILE z 378 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N MET z 199 " --> pdb=" O ILE z 380 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N THR z 377 " --> pdb=" O ILE z 210 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ILE z 210 " --> pdb=" O THR z 377 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'z' and resid 214 through 215 Processing sheet with id=AJ7, first strand: chain 'z' and resid 230 through 236 removed outlier: 5.894A pdb=" N ASN z 230 " --> pdb=" O GLY z 292 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VAL z 294 " --> pdb=" O ASN z 230 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N TYR z 232 " --> pdb=" O VAL z 294 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ILE z 296 " --> pdb=" O TYR z 232 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N LEU z 234 " --> pdb=" O ILE z 296 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'z' and resid 490 through 492 removed outlier: 3.566A pdb=" N CYS z 499 " --> pdb=" O GLY z 490 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASP z 497 " --> pdb=" O ASP z 492 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'Z' and resid 138 through 139 Processing sheet with id=AK1, first strand: chain 'Z' and resid 197 through 199 removed outlier: 3.892A pdb=" N MET Z 197 " --> pdb=" O ILE Z 378 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ILE Z 210 " --> pdb=" O THR Z 377 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'Z' and resid 214 through 215 removed outlier: 3.658A pdb=" N GLU Z 362 " --> pdb=" O ILE Z 359 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N PHE Z 364 " --> pdb=" O GLU Z 357 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'Z' and resid 314 through 317 removed outlier: 3.604A pdb=" N LEU Z 315 " --> pdb=" O PHE Z 293 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N ASN Z 230 " --> pdb=" O GLY Z 292 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N VAL Z 294 " --> pdb=" O ASN Z 230 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N TYR Z 232 " --> pdb=" O VAL Z 294 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N ILE Z 296 " --> pdb=" O TYR Z 232 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N LEU Z 234 " --> pdb=" O ILE Z 296 " (cutoff:3.500A) removed outlier: 8.178A pdb=" N GLN Z 337 " --> pdb=" O VAL Z 233 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N ILE Z 235 " --> pdb=" O GLN Z 337 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'Z' and resid 490 through 492 2906 hydrogen bonds defined for protein. 8358 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: 26.10 Time building geometry restraints manager: 13.45 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 22059 1.34 - 1.46: 11268 1.46 - 1.58: 32279 1.58 - 1.69: 76 1.69 - 1.81: 544 Bond restraints: 66226 Sorted by residual: bond pdb=" F1 AF3 e 603 " pdb="AL AF3 e 603 " ideal model delta sigma weight residual 1.637 1.741 -0.104 2.00e-02 2.50e+03 2.68e+01 bond pdb=" F1 AF3 Z 603 " pdb="AL AF3 Z 603 " ideal model delta sigma weight residual 1.637 1.741 -0.104 2.00e-02 2.50e+03 2.68e+01 bond pdb=" F1 AF3 d 603 " pdb="AL AF3 d 603 " ideal model delta sigma weight residual 1.637 1.740 -0.103 2.00e-02 2.50e+03 2.67e+01 bond pdb=" F1 AF3 A 603 " pdb="AL AF3 A 603 " ideal model delta sigma weight residual 1.637 1.740 -0.103 2.00e-02 2.50e+03 2.67e+01 bond pdb=" F1 AF3 H 603 " pdb="AL AF3 H 603 " ideal model delta sigma weight residual 1.637 1.740 -0.103 2.00e-02 2.50e+03 2.66e+01 ... (remaining 66221 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.86: 88454 1.86 - 3.73: 683 3.73 - 5.59: 205 5.59 - 7.45: 46 7.45 - 9.31: 15 Bond angle restraints: 89403 Sorted by residual: angle pdb=" C SER G 11 " pdb=" CA SER G 11 " pdb=" CB SER G 11 " ideal model delta sigma weight residual 117.23 110.18 7.05 1.36e+00 5.41e-01 2.68e+01 angle pdb=" C ILE q 28 " pdb=" N ILE q 29 " pdb=" CA ILE q 29 " ideal model delta sigma weight residual 121.97 129.14 -7.17 1.80e+00 3.09e-01 1.59e+01 angle pdb=" C LEU H 170 " pdb=" N ILE H 171 " pdb=" CA ILE H 171 " ideal model delta sigma weight residual 121.97 128.68 -6.71 1.80e+00 3.09e-01 1.39e+01 angle pdb=" CA SER G 11 " pdb=" C SER G 11 " pdb=" N GLN G 12 " ideal model delta sigma weight residual 119.98 116.96 3.02 8.50e-01 1.38e+00 1.26e+01 angle pdb=" C ASP A 55 " pdb=" N ASP A 56 " pdb=" CA ASP A 56 " ideal model delta sigma weight residual 121.54 128.12 -6.58 1.91e+00 2.74e-01 1.19e+01 ... (remaining 89398 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 29.67: 40649 29.67 - 59.34: 315 59.34 - 89.01: 16 89.01 - 118.68: 6 118.68 - 148.35: 14 Dihedral angle restraints: 41000 sinusoidal: 16563 harmonic: 24437 Sorted by residual: dihedral pdb=" C5' ADP b 601 " pdb=" O5' ADP b 601 " pdb=" PA ADP b 601 " pdb=" O2A ADP b 601 " ideal model delta sinusoidal sigma weight residual 300.00 151.65 148.35 1 2.00e+01 2.50e-03 4.44e+01 dihedral pdb=" O1B ADP e 601 " pdb=" O3A ADP e 601 " pdb=" PB ADP e 601 " pdb=" PA ADP e 601 " ideal model delta sinusoidal sigma weight residual 300.00 159.14 140.86 1 2.00e+01 2.50e-03 4.26e+01 dihedral pdb=" C5' ADP a 601 " pdb=" O5' ADP a 601 " pdb=" PA ADP a 601 " pdb=" O2A ADP a 601 " ideal model delta sinusoidal sigma weight residual 300.00 160.37 139.63 1 2.00e+01 2.50e-03 4.23e+01 ... (remaining 40997 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.056: 9292 0.056 - 0.111: 1231 0.111 - 0.167: 155 0.167 - 0.223: 0 0.223 - 0.278: 1 Chirality restraints: 10679 Sorted by residual: chirality pdb=" CB VAL Z 247 " pdb=" CA VAL Z 247 " pdb=" CG1 VAL Z 247 " pdb=" CG2 VAL Z 247 " both_signs ideal model delta sigma weight residual False -2.63 -2.35 -0.28 2.00e-01 2.50e+01 1.94e+00 chirality pdb=" CA THR B 237 " pdb=" N THR B 237 " pdb=" C THR B 237 " pdb=" CB THR B 237 " both_signs ideal model delta sigma weight residual False 2.53 2.36 0.16 2.00e-01 2.50e+01 6.76e-01 chirality pdb=" CA ASP H 255 " pdb=" N ASP H 255 " pdb=" C ASP H 255 " pdb=" CB ASP H 255 " both_signs ideal model delta sigma weight residual False 2.51 2.36 0.15 2.00e-01 2.50e+01 5.68e-01 ... (remaining 10676 not shown) Planarity restraints: 11436 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP A 266 " -0.041 5.00e-02 4.00e+02 6.21e-02 6.18e+00 pdb=" N PRO A 267 " 0.107 5.00e-02 4.00e+02 pdb=" CA PRO A 267 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO A 267 " -0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLU Q 486 " -0.038 5.00e-02 4.00e+02 5.74e-02 5.27e+00 pdb=" N PRO Q 487 " 0.099 5.00e-02 4.00e+02 pdb=" CA PRO Q 487 " -0.030 5.00e-02 4.00e+02 pdb=" CD PRO Q 487 " -0.032 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASN z 7 " -0.033 5.00e-02 4.00e+02 4.95e-02 3.91e+00 pdb=" N PRO z 8 " 0.086 5.00e-02 4.00e+02 pdb=" CA PRO z 8 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO z 8 " -0.028 5.00e-02 4.00e+02 ... (remaining 11433 not shown) Histogram of nonbonded interaction distances: 2.07 - 2.64: 854 2.64 - 3.20: 59200 3.20 - 3.77: 96302 3.77 - 4.33: 138581 4.33 - 4.90: 223966 Nonbonded interactions: 518903 Sorted by model distance: nonbonded pdb=" O1A ADP g 601 " pdb="MG MG g 602 " model vdw 2.071 2.170 nonbonded pdb=" OD1 ASP g 91 " pdb="MG MG g 602 " model vdw 2.094 2.170 nonbonded pdb=" O3A ADP h 601 " pdb="MG MG h 602 " model vdw 2.131 2.170 nonbonded pdb=" O2A ADP D 601 " pdb="MG MG D 602 " model vdw 2.132 2.170 nonbonded pdb=" O3B ADP q 601 " pdb="MG MG q 602 " model vdw 2.132 2.170 ... (remaining 518898 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 3 through 490 or resid 493 through 550 or resid 601 throug \ h 603)) selection = chain 'a' } ncs_group { reference = chain 'B' selection = chain 'b' } ncs_group { reference = chain 'D' selection = (chain 'd' and (resid 6 through 528 or resid 601 through 603)) } ncs_group { reference = (chain 'E' and (resid 25 through 559 or resid 601 through 603)) selection = chain 'e' } ncs_group { reference = (chain 'G' and (resid 6 through 371 or resid 432 through 592 or resid 601 throug \ h 603)) selection = (chain 'g' and (resid 6 through 185 or resid 196 through 592 or resid 601 throug \ h 603)) } ncs_group { reference = chain 'H' selection = (chain 'h' and (resid 2 through 151 or resid 158 through 527 or resid 601 throug \ h 603)) } ncs_group { reference = (chain 'Q' and (resid 2 through 483 or (resid 484 and (name N or name CA or name \ C or name O or name CB )) or resid 485 or resid 493 through 549)) selection = (chain 'q' and (resid 2 through 322 or (resid 323 and (name N or name CA or name \ C or name O or name CB )) or resid 324 through 549)) } ncs_group { reference = chain 'Z' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 7.940 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 1.980 Check model and map are aligned: 0.370 Set scattering table: 0.450 Process input model: 115.840 Find NCS groups from input model: 6.500 Set up NCS constraints: 0.380 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:10.610 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 144.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6476 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 : 0.002 0.104 66226 Z= 0.153 Angle : 0.490 9.313 89403 Z= 0.253 Chirality : 0.040 0.278 10679 Planarity : 0.003 0.062 11436 Dihedral : 8.472 148.351 25160 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.44 % Favored : 96.39 % Rotamer: Outliers : 0.01 % Allowed : 0.15 % Favored : 99.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.34 (0.07), residues: 8456 helix: -3.53 (0.05), residues: 3815 sheet: -0.46 (0.15), residues: 915 loop : -0.93 (0.09), residues: 3726 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP h 478 HIS 0.006 0.001 HIS H 472 PHE 0.012 0.001 PHE h 224 TYR 0.010 0.001 TYR z 386 ARG 0.004 0.000 ARG z 327 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16912 Ramachandran restraints generated. 8456 Oldfield, 0 Emsley, 8456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16912 Ramachandran restraints generated. 8456 Oldfield, 0 Emsley, 8456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2603 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2602 time to evaluate : 5.388 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: a 24 ASP cc_start: 0.7662 (m-30) cc_final: 0.7417 (m-30) REVERT: a 81 LYS cc_start: 0.7232 (mttt) cc_final: 0.6327 (mptt) REVERT: a 85 GLU cc_start: 0.5714 (mt-10) cc_final: 0.5346 (mt-10) REVERT: a 94 ILE cc_start: 0.8368 (mm) cc_final: 0.7872 (mm) REVERT: a 110 LYS cc_start: 0.7559 (tttt) cc_final: 0.7190 (ttpp) REVERT: a 161 LYS cc_start: 0.7385 (mttt) cc_final: 0.7098 (mtmm) REVERT: a 211 LYS cc_start: 0.5807 (mttt) cc_final: 0.5427 (mmtm) REVERT: a 256 MET cc_start: 0.7373 (tpt) cc_final: 0.7039 (tpp) REVERT: a 277 GLU cc_start: 0.7408 (mt-10) cc_final: 0.7208 (mt-10) REVERT: a 305 LEU cc_start: 0.7960 (mt) cc_final: 0.6567 (tp) REVERT: a 388 ARG cc_start: 0.6454 (mtt-85) cc_final: 0.6254 (mmm160) REVERT: a 529 LYS cc_start: 0.8194 (mttt) cc_final: 0.7339 (mttp) REVERT: A 65 ASP cc_start: 0.6485 (t0) cc_final: 0.6096 (m-30) REVERT: A 72 LEU cc_start: 0.7002 (mt) cc_final: 0.6567 (mp) REVERT: A 161 LYS cc_start: 0.7360 (mttt) cc_final: 0.7072 (mtpp) REVERT: A 235 LYS cc_start: 0.7635 (mttt) cc_final: 0.7272 (mmpt) REVERT: A 244 ILE cc_start: 0.8421 (mt) cc_final: 0.8046 (mm) REVERT: A 266 ASP cc_start: 0.7624 (t0) cc_final: 0.6816 (t0) REVERT: A 275 LYS cc_start: 0.7871 (ttmt) cc_final: 0.7605 (ttpp) REVERT: A 286 LYS cc_start: 0.7293 (tttm) cc_final: 0.6802 (tmmt) REVERT: A 304 ASP cc_start: 0.6885 (m-30) cc_final: 0.5992 (t0) REVERT: A 324 GLU cc_start: 0.7289 (mt-10) cc_final: 0.6191 (mm-30) REVERT: A 343 ASN cc_start: 0.7226 (t0) cc_final: 0.7000 (t0) REVERT: A 365 LYS cc_start: 0.8255 (ttpp) cc_final: 0.7923 (tttt) REVERT: A 369 ASP cc_start: 0.6911 (m-30) cc_final: 0.6610 (m-30) REVERT: A 398 MET cc_start: 0.7321 (mtp) cc_final: 0.6982 (mtp) REVERT: A 404 ASP cc_start: 0.7084 (m-30) cc_final: 0.6830 (m-30) REVERT: A 426 GLU cc_start: 0.7296 (mp0) cc_final: 0.6810 (mp0) REVERT: b 34 LYS cc_start: 0.7666 (tttt) cc_final: 0.7413 (ttpp) REVERT: b 105 GLU cc_start: 0.7006 (mm-30) cc_final: 0.6521 (mm-30) REVERT: b 122 GLU cc_start: 0.7468 (mt-10) cc_final: 0.7108 (mt-10) REVERT: b 148 MET cc_start: 0.7133 (mmm) cc_final: 0.6489 (mmt) REVERT: b 217 LYS cc_start: 0.7008 (ptmt) cc_final: 0.6516 (ptmm) REVERT: b 262 GLU cc_start: 0.6753 (tt0) cc_final: 0.6346 (pm20) REVERT: b 263 LYS cc_start: 0.7250 (tttm) cc_final: 0.6513 (tptt) REVERT: b 266 ARG cc_start: 0.6116 (mmt-90) cc_final: 0.5886 (mmt180) REVERT: b 324 GLU cc_start: 0.6519 (pt0) cc_final: 0.6029 (pm20) REVERT: b 355 LYS cc_start: 0.7524 (tttt) cc_final: 0.6784 (tptp) REVERT: b 363 GLU cc_start: 0.6912 (mt-10) cc_final: 0.6710 (mm-30) REVERT: b 395 THR cc_start: 0.7498 (m) cc_final: 0.7290 (p) REVERT: b 458 LYS cc_start: 0.7924 (mttt) cc_final: 0.7658 (mttt) REVERT: b 473 ASP cc_start: 0.7352 (t0) cc_final: 0.6887 (t0) REVERT: b 492 LYS cc_start: 0.8499 (tttp) cc_final: 0.8248 (ttmt) REVERT: b 506 GLU cc_start: 0.5868 (tt0) cc_final: 0.5455 (mt-10) REVERT: B 9 GLN cc_start: 0.7924 (mt0) cc_final: 0.7441 (mt0) REVERT: B 40 LYS cc_start: 0.8115 (mmtt) cc_final: 0.7638 (mmmm) REVERT: B 42 MET cc_start: 0.8127 (mmt) cc_final: 0.7841 (mmt) REVERT: B 82 LYS cc_start: 0.7340 (tttm) cc_final: 0.7068 (ttpp) REVERT: B 107 GLU cc_start: 0.7279 (tt0) cc_final: 0.6940 (tt0) REVERT: B 122 GLU cc_start: 0.6856 (mt-10) cc_final: 0.6557 (mt-10) REVERT: B 145 ASP cc_start: 0.6491 (t0) cc_final: 0.6181 (t0) REVERT: B 147 THR cc_start: 0.7733 (m) cc_final: 0.7469 (t) REVERT: B 148 MET cc_start: 0.7546 (mtp) cc_final: 0.7246 (mtp) REVERT: B 227 GLU cc_start: 0.6563 (mt-10) cc_final: 0.6229 (mt-10) REVERT: B 230 LYS cc_start: 0.6157 (mttt) cc_final: 0.5921 (mppt) REVERT: B 263 LYS cc_start: 0.7334 (tttt) cc_final: 0.7131 (tttt) REVERT: B 337 LEU cc_start: 0.7770 (pp) cc_final: 0.7402 (mt) REVERT: B 339 GLU cc_start: 0.7391 (mt-10) cc_final: 0.6805 (pt0) REVERT: B 355 LYS cc_start: 0.7950 (tttt) cc_final: 0.7030 (tptp) REVERT: B 378 ASP cc_start: 0.7676 (m-30) cc_final: 0.7381 (m-30) REVERT: B 397 GLU cc_start: 0.6491 (tt0) cc_final: 0.6008 (tp30) REVERT: B 413 LYS cc_start: 0.7791 (tttm) cc_final: 0.7370 (tttp) REVERT: B 427 SER cc_start: 0.6427 (p) cc_final: 0.6217 (m) REVERT: B 431 GLU cc_start: 0.7067 (mt-10) cc_final: 0.6664 (mt-10) REVERT: B 458 LYS cc_start: 0.8511 (mttt) cc_final: 0.8225 (mttp) REVERT: B 461 SER cc_start: 0.8296 (m) cc_final: 0.7953 (p) REVERT: B 492 LYS cc_start: 0.8297 (tttt) cc_final: 0.8038 (ttmt) REVERT: B 499 SER cc_start: 0.7216 (t) cc_final: 0.6900 (p) REVERT: d 18 GLN cc_start: 0.7287 (mt0) cc_final: 0.6844 (pt0) REVERT: d 26 ILE cc_start: 0.7489 (mt) cc_final: 0.7166 (mp) REVERT: d 39 LEU cc_start: 0.8111 (tp) cc_final: 0.7811 (tm) REVERT: d 129 LYS cc_start: 0.7767 (tttt) cc_final: 0.7021 (ttpp) REVERT: d 233 LYS cc_start: 0.6459 (mttt) cc_final: 0.6250 (mttt) REVERT: d 240 GLN cc_start: 0.8101 (mp10) cc_final: 0.7842 (mp10) REVERT: d 314 LYS cc_start: 0.7365 (pttp) cc_final: 0.6856 (ptmt) REVERT: d 335 ASP cc_start: 0.6861 (t0) cc_final: 0.6581 (t70) REVERT: d 340 THR cc_start: 0.8124 (t) cc_final: 0.7292 (p) REVERT: d 346 SER cc_start: 0.7709 (t) cc_final: 0.7456 (m) REVERT: d 384 ASN cc_start: 0.6514 (t0) cc_final: 0.6101 (t0) REVERT: d 387 ILE cc_start: 0.8078 (mt) cc_final: 0.7509 (pt) REVERT: d 388 ASP cc_start: 0.7362 (m-30) cc_final: 0.7031 (m-30) REVERT: d 516 LYS cc_start: 0.8283 (ttpt) cc_final: 0.8027 (ttpp) REVERT: D 18 GLN cc_start: 0.7311 (pt0) cc_final: 0.6910 (pp30) REVERT: D 48 ILE cc_start: 0.8431 (mt) cc_final: 0.8191 (mp) REVERT: D 86 ASP cc_start: 0.7172 (t70) cc_final: 0.6958 (t0) REVERT: D 94 THR cc_start: 0.7624 (t) cc_final: 0.6917 (m) REVERT: D 118 THR cc_start: 0.7573 (p) cc_final: 0.7181 (p) REVERT: D 168 SER cc_start: 0.8047 (t) cc_final: 0.7764 (m) REVERT: D 213 VAL cc_start: 0.8652 (t) cc_final: 0.8245 (p) REVERT: D 228 ARG cc_start: 0.7708 (ttt-90) cc_final: 0.7415 (ttt90) REVERT: D 233 LYS cc_start: 0.6854 (mttt) cc_final: 0.6496 (mppt) REVERT: D 245 LYS cc_start: 0.7968 (tttt) cc_final: 0.7444 (tmtt) REVERT: D 314 LYS cc_start: 0.8176 (pttp) cc_final: 0.7890 (ptmm) REVERT: D 317 GLU cc_start: 0.6584 (tt0) cc_final: 0.6258 (tt0) REVERT: D 338 LEU cc_start: 0.7628 (mt) cc_final: 0.7317 (mp) REVERT: D 384 ASN cc_start: 0.7845 (m-40) cc_final: 0.6968 (m110) REVERT: D 388 ASP cc_start: 0.7008 (m-30) cc_final: 0.6648 (m-30) REVERT: D 461 ASN cc_start: 0.7865 (t0) cc_final: 0.7513 (t0) REVERT: D 464 LYS cc_start: 0.8207 (mttt) cc_final: 0.7638 (tmtt) REVERT: D 505 THR cc_start: 0.7851 (m) cc_final: 0.7461 (p) REVERT: D 509 THR cc_start: 0.7797 (m) cc_final: 0.7592 (p) REVERT: e 39 LYS cc_start: 0.7702 (mttt) cc_final: 0.6883 (mmtt) REVERT: e 45 GLU cc_start: 0.6938 (mt-10) cc_final: 0.6621 (mm-30) REVERT: e 145 LYS cc_start: 0.8181 (mttt) cc_final: 0.7952 (mttt) REVERT: e 195 LYS cc_start: 0.6577 (ptpt) cc_final: 0.6353 (mtpp) REVERT: e 280 LYS cc_start: 0.7395 (pttm) cc_final: 0.7103 (ptpp) REVERT: e 286 LYS cc_start: 0.7245 (mttp) cc_final: 0.6791 (mttp) REVERT: e 330 GLU cc_start: 0.7303 (mt-10) cc_final: 0.6827 (mp0) REVERT: e 350 GLU cc_start: 0.7292 (mm-30) cc_final: 0.7076 (mp0) REVERT: e 361 ARG cc_start: 0.5534 (mmt-90) cc_final: 0.5331 (mmm-85) REVERT: e 402 LYS cc_start: 0.7767 (mttt) cc_final: 0.7463 (mttt) REVERT: e 418 GLU cc_start: 0.6754 (tp30) cc_final: 0.6449 (tp30) REVERT: e 500 SER cc_start: 0.8391 (m) cc_final: 0.7957 (p) REVERT: E 29 PHE cc_start: 0.6538 (t80) cc_final: 0.6322 (t80) REVERT: E 39 LYS cc_start: 0.7648 (mttm) cc_final: 0.7196 (mmmt) REVERT: E 41 GLN cc_start: 0.8098 (mt0) cc_final: 0.7757 (mt0) REVERT: E 71 ASP cc_start: 0.7256 (m-30) cc_final: 0.6963 (m-30) REVERT: E 73 ILE cc_start: 0.8561 (mt) cc_final: 0.8232 (mm) REVERT: E 102 LYS cc_start: 0.7535 (mttt) cc_final: 0.6919 (mttp) REVERT: E 148 ASN cc_start: 0.7505 (m-40) cc_final: 0.7194 (m-40) REVERT: E 206 GLU cc_start: 0.6444 (mm-30) cc_final: 0.6074 (mm-30) REVERT: E 225 LYS cc_start: 0.8027 (mmmt) cc_final: 0.7641 (mmmm) REVERT: E 286 LYS cc_start: 0.7863 (mttt) cc_final: 0.7268 (tppt) REVERT: E 288 ASP cc_start: 0.8141 (m-30) cc_final: 0.7922 (m-30) REVERT: E 289 ILE cc_start: 0.7649 (mm) cc_final: 0.7370 (mm) REVERT: E 311 ASP cc_start: 0.7493 (m-30) cc_final: 0.7020 (t0) REVERT: E 328 ASP cc_start: 0.7770 (p0) cc_final: 0.6623 (m-30) REVERT: E 412 ASN cc_start: 0.8021 (t0) cc_final: 0.7737 (t0) REVERT: E 425 ASP cc_start: 0.6622 (m-30) cc_final: 0.6139 (m-30) REVERT: E 447 GLU cc_start: 0.7151 (mp0) cc_final: 0.6806 (mp0) REVERT: g 19 GLN cc_start: 0.7955 (mt0) cc_final: 0.7706 (mm-40) REVERT: g 69 ASP cc_start: 0.7394 (t0) cc_final: 0.7111 (t0) REVERT: g 123 GLN cc_start: 0.7093 (mt0) cc_final: 0.6478 (mm110) REVERT: g 127 LYS cc_start: 0.8057 (mttt) cc_final: 0.7273 (mttt) REVERT: g 137 LYS cc_start: 0.8264 (tttt) cc_final: 0.7973 (ttpt) REVERT: g 162 LYS cc_start: 0.7662 (mmtp) cc_final: 0.7352 (mmpt) REVERT: g 251 GLU cc_start: 0.7017 (mt-10) cc_final: 0.6679 (mt-10) REVERT: g 260 ASN cc_start: 0.7132 (m-40) cc_final: 0.6595 (t0) REVERT: g 264 GLU cc_start: 0.7429 (tt0) cc_final: 0.7036 (tm-30) REVERT: g 281 GLN cc_start: 0.7404 (tt0) cc_final: 0.7011 (tt0) REVERT: g 298 GLU cc_start: 0.6926 (pt0) cc_final: 0.6457 (pt0) REVERT: g 299 LYS cc_start: 0.7568 (mmtt) cc_final: 0.7018 (mmtp) REVERT: g 303 ASP cc_start: 0.7873 (m-30) cc_final: 0.7467 (m-30) REVERT: g 318 ARG cc_start: 0.7818 (ptt180) cc_final: 0.7241 (ptp90) REVERT: g 324 ASP cc_start: 0.6603 (m-30) cc_final: 0.6191 (m-30) REVERT: g 356 LYS cc_start: 0.6274 (tttt) cc_final: 0.5962 (pttp) REVERT: g 507 ASP cc_start: 0.7932 (m-30) cc_final: 0.7660 (m-30) REVERT: g 545 ASP cc_start: 0.7349 (t0) cc_final: 0.6941 (t0) REVERT: g 566 LYS cc_start: 0.7912 (mmtt) cc_final: 0.7482 (mmtm) REVERT: g 571 LYS cc_start: 0.7470 (mttt) cc_final: 0.6627 (mtpt) REVERT: G 127 LYS cc_start: 0.8037 (mttt) cc_final: 0.7422 (ptmm) REVERT: G 146 GLU cc_start: 0.7088 (mm-30) cc_final: 0.6687 (mm-30) REVERT: G 169 GLU cc_start: 0.7936 (tt0) cc_final: 0.7676 (pm20) REVERT: G 203 TYR cc_start: 0.5598 (m-80) cc_final: 0.5283 (m-80) REVERT: G 267 GLU cc_start: 0.7899 (pt0) cc_final: 0.7653 (mm-30) REVERT: G 281 GLN cc_start: 0.6737 (tt0) cc_final: 0.5968 (tp-100) REVERT: G 282 LEU cc_start: 0.8368 (tt) cc_final: 0.8044 (tm) REVERT: G 285 GLU cc_start: 0.7360 (mt-10) cc_final: 0.6947 (mt-10) REVERT: G 299 LYS cc_start: 0.7880 (mmtm) cc_final: 0.7337 (mmtm) REVERT: G 446 LYS cc_start: 0.7836 (mttt) cc_final: 0.7441 (mttt) REVERT: G 486 LYS cc_start: 0.7396 (mmtt) cc_final: 0.7027 (mmmm) REVERT: G 490 LYS cc_start: 0.6948 (mttt) cc_final: 0.6713 (mttm) REVERT: G 499 GLN cc_start: 0.7622 (pt0) cc_final: 0.7343 (pp30) REVERT: G 529 SER cc_start: 0.8171 (m) cc_final: 0.7903 (m) REVERT: G 571 LYS cc_start: 0.7638 (mttt) cc_final: 0.7083 (mtmm) REVERT: h 28 SER cc_start: 0.8454 (m) cc_final: 0.8123 (p) REVERT: h 107 GLU cc_start: 0.6821 (tp30) cc_final: 0.5339 (tp30) REVERT: h 110 LYS cc_start: 0.7152 (tttt) cc_final: 0.6660 (ttpp) REVERT: h 111 GLU cc_start: 0.6946 (mm-30) cc_final: 0.6638 (mm-30) REVERT: h 127 LYS cc_start: 0.7932 (tttt) cc_final: 0.7402 (ttpp) REVERT: h 131 LYS cc_start: 0.7861 (tptp) cc_final: 0.7467 (tppt) REVERT: h 134 SER cc_start: 0.8120 (t) cc_final: 0.7264 (p) REVERT: h 166 MET cc_start: 0.7921 (mmt) cc_final: 0.7560 (mmt) REVERT: h 180 LYS cc_start: 0.7831 (mttt) cc_final: 0.7164 (tmmt) REVERT: h 235 LYS cc_start: 0.7446 (tttt) cc_final: 0.7176 (tmtm) REVERT: h 240 LYS cc_start: 0.7208 (mmtt) cc_final: 0.6584 (mmtt) REVERT: h 321 ASP cc_start: 0.7647 (m-30) cc_final: 0.7253 (m-30) REVERT: h 398 MET cc_start: 0.7192 (mmm) cc_final: 0.6990 (mmt) REVERT: h 407 LYS cc_start: 0.8031 (mttt) cc_final: 0.7613 (ptmt) REVERT: h 522 GLU cc_start: 0.5674 (tt0) cc_final: 0.5324 (tt0) REVERT: H 81 LYS cc_start: 0.7377 (mtpt) cc_final: 0.6904 (mtpt) REVERT: H 107 GLU cc_start: 0.6704 (tp30) cc_final: 0.6394 (tp30) REVERT: H 111 GLU cc_start: 0.6709 (mm-30) cc_final: 0.6410 (mm-30) REVERT: H 176 ASP cc_start: 0.7605 (m-30) cc_final: 0.7399 (m-30) REVERT: H 202 LYS cc_start: 0.7884 (mmtt) cc_final: 0.7504 (mtpp) REVERT: H 203 LYS cc_start: 0.8334 (mtmm) cc_final: 0.7823 (mttp) REVERT: H 240 LYS cc_start: 0.6926 (mttt) cc_final: 0.6517 (mtpp) REVERT: H 263 HIS cc_start: 0.6855 (m90) cc_final: 0.6548 (m-70) REVERT: H 264 VAL cc_start: 0.8190 (t) cc_final: 0.7987 (t) REVERT: H 265 GLU cc_start: 0.8176 (tt0) cc_final: 0.7934 (tt0) REVERT: H 407 LYS cc_start: 0.7985 (mttt) cc_final: 0.7536 (mmtt) REVERT: H 455 GLU cc_start: 0.7154 (mt-10) cc_final: 0.6826 (mt-10) REVERT: H 463 GLU cc_start: 0.7974 (tt0) cc_final: 0.7724 (tt0) REVERT: H 467 LYS cc_start: 0.7543 (mttt) cc_final: 0.7208 (mptt) REVERT: H 494 LYS cc_start: 0.7162 (mmtt) cc_final: 0.6920 (mmmm) REVERT: H 505 ASN cc_start: 0.8043 (m-40) cc_final: 0.7831 (t0) REVERT: q 7 GLN cc_start: 0.7116 (tt0) cc_final: 0.6697 (tp40) REVERT: q 61 LYS cc_start: 0.7582 (tttt) cc_final: 0.7223 (tttt) REVERT: q 126 GLU cc_start: 0.6406 (mt-10) cc_final: 0.6187 (mt-10) REVERT: q 140 LYS cc_start: 0.7606 (mttt) cc_final: 0.7350 (mmtt) REVERT: q 153 LYS cc_start: 0.7632 (mtmt) cc_final: 0.6805 (mmpt) REVERT: q 158 GLU cc_start: 0.7252 (mm-30) cc_final: 0.6806 (tp30) REVERT: q 164 LYS cc_start: 0.8048 (tttp) cc_final: 0.7777 (tttt) REVERT: q 172 TYR cc_start: 0.7705 (t80) cc_final: 0.7372 (t80) REVERT: q 177 ILE cc_start: 0.7508 (mt) cc_final: 0.7257 (tp) REVERT: q 224 LYS cc_start: 0.7273 (mttt) cc_final: 0.6831 (mtmt) REVERT: q 281 GLU cc_start: 0.7176 (mm-30) cc_final: 0.6557 (mt-10) REVERT: q 282 LYS cc_start: 0.8058 (mttt) cc_final: 0.7830 (mttp) REVERT: q 299 ILE cc_start: 0.7237 (mt) cc_final: 0.7030 (mm) REVERT: q 327 PHE cc_start: 0.7912 (m-10) cc_final: 0.7678 (m-80) REVERT: q 328 GLU cc_start: 0.7302 (pt0) cc_final: 0.6890 (mm-30) REVERT: q 339 THR cc_start: 0.8169 (m) cc_final: 0.7348 (t) REVERT: q 359 LYS cc_start: 0.6303 (pttt) cc_final: 0.5993 (ptpt) REVERT: q 390 THR cc_start: 0.8277 (p) cc_final: 0.7965 (m) REVERT: q 392 ASN cc_start: 0.8470 (m-40) cc_final: 0.8202 (m-40) REVERT: q 408 VAL cc_start: 0.6827 (t) cc_final: 0.6577 (t) REVERT: q 409 LYS cc_start: 0.8040 (tttt) cc_final: 0.7388 (tptp) REVERT: q 427 GLU cc_start: 0.6743 (mp0) cc_final: 0.6479 (mp0) REVERT: q 474 VAL cc_start: 0.6753 (t) cc_final: 0.6477 (p) REVERT: q 542 ASP cc_start: 0.7590 (m-30) cc_final: 0.7365 (m-30) REVERT: q 543 GLN cc_start: 0.8334 (tt0) cc_final: 0.7674 (tp40) REVERT: Q 30 LYS cc_start: 0.7507 (mttt) cc_final: 0.7138 (mmtm) REVERT: Q 41 MET cc_start: 0.7401 (ttp) cc_final: 0.7043 (ttp) REVERT: Q 102 LEU cc_start: 0.7737 (tp) cc_final: 0.7490 (tm) REVERT: Q 136 LYS cc_start: 0.7797 (mttt) cc_final: 0.7188 (mtmm) REVERT: Q 140 LYS cc_start: 0.7893 (mttt) cc_final: 0.7557 (mmtt) REVERT: Q 205 ASP cc_start: 0.6862 (m-30) cc_final: 0.6576 (m-30) REVERT: Q 246 LYS cc_start: 0.7176 (mttt) cc_final: 0.5840 (mmtm) REVERT: Q 255 ASP cc_start: 0.7215 (t0) cc_final: 0.6962 (t0) REVERT: Q 269 ASN cc_start: 0.7222 (p0) cc_final: 0.6770 (p0) REVERT: Q 272 GLU cc_start: 0.6130 (mt-10) cc_final: 0.5903 (mt-10) REVERT: Q 359 LYS cc_start: 0.5574 (mttt) cc_final: 0.5041 (mptp) REVERT: Q 418 LYS cc_start: 0.7916 (mmtt) cc_final: 0.7406 (mmmt) REVERT: Q 429 GLU cc_start: 0.7104 (tp30) cc_final: 0.6644 (tp30) REVERT: Q 436 LYS cc_start: 0.8003 (mttt) cc_final: 0.7581 (mmmt) REVERT: Q 497 LYS cc_start: 0.8341 (mmtt) cc_final: 0.7753 (mmmm) REVERT: Q 544 ILE cc_start: 0.7158 (mt) cc_final: 0.6852 (pt) REVERT: z 9 LYS cc_start: 0.7822 (mttt) cc_final: 0.7400 (mmmm) REVERT: z 44 LYS cc_start: 0.7710 (mptt) cc_final: 0.7309 (mptt) REVERT: z 60 LYS cc_start: 0.7804 (tptp) cc_final: 0.7257 (tppt) REVERT: z 127 LYS cc_start: 0.7342 (mttt) cc_final: 0.7024 (mtmm) REVERT: z 131 LYS cc_start: 0.7766 (mttt) cc_final: 0.7421 (mtpp) REVERT: z 175 THR cc_start: 0.6067 (m) cc_final: 0.5865 (m) REVERT: z 234 LEU cc_start: 0.7327 (tp) cc_final: 0.6952 (tp) REVERT: z 261 LYS cc_start: 0.7540 (mttt) cc_final: 0.7224 (mtmm) REVERT: z 321 LYS cc_start: 0.8169 (mttt) cc_final: 0.7589 (mppt) REVERT: z 326 GLU cc_start: 0.6621 (tt0) cc_final: 0.6385 (tt0) REVERT: z 408 ASP cc_start: 0.6836 (t0) cc_final: 0.5707 (t70) REVERT: z 441 LYS cc_start: 0.7876 (mttt) cc_final: 0.7675 (tppt) REVERT: z 449 GLU cc_start: 0.6714 (mm-30) cc_final: 0.6326 (tp30) REVERT: z 511 ARG cc_start: 0.6909 (mtt180) cc_final: 0.6703 (ptp-110) REVERT: z 528 LEU cc_start: 0.8673 (mt) cc_final: 0.8425 (mp) REVERT: Z 20 LYS cc_start: 0.7197 (mmtt) cc_final: 0.6927 (mmpt) REVERT: Z 24 THR cc_start: 0.7918 (m) cc_final: 0.7670 (p) REVERT: Z 35 THR cc_start: 0.7222 (p) cc_final: 0.6588 (t) REVERT: Z 42 THR cc_start: 0.7588 (p) cc_final: 0.6679 (p) REVERT: Z 117 ILE cc_start: 0.7687 (pt) cc_final: 0.7456 (pt) REVERT: Z 120 ASP cc_start: 0.7266 (m-30) cc_final: 0.6895 (m-30) REVERT: Z 211 LYS cc_start: 0.8330 (mttt) cc_final: 0.7961 (mmmt) REVERT: Z 216 ASP cc_start: 0.7835 (m-30) cc_final: 0.7553 (m-30) REVERT: Z 271 ASP cc_start: 0.7147 (m-30) cc_final: 0.6447 (t0) REVERT: Z 302 ASP cc_start: 0.7149 (t0) cc_final: 0.6868 (t0) REVERT: Z 307 ASP cc_start: 0.8099 (m-30) cc_final: 0.6775 (t0) REVERT: Z 321 LYS cc_start: 0.7725 (mttt) cc_final: 0.7392 (mtpt) REVERT: Z 326 GLU cc_start: 0.6804 (mt-10) cc_final: 0.6325 (mt-10) REVERT: Z 335 GLU cc_start: 0.5672 (mt-10) cc_final: 0.5308 (mt-10) REVERT: Z 392 LYS cc_start: 0.7036 (tttt) cc_final: 0.6814 (mttm) REVERT: Z 396 ARG cc_start: 0.6889 (ttt180) cc_final: 0.6386 (mmm160) REVERT: Z 441 LYS cc_start: 0.8016 (ttpp) cc_final: 0.7360 (mtmm) REVERT: Z 492 ASP cc_start: 0.7302 (t0) cc_final: 0.6982 (t70) REVERT: Z 500 ASP cc_start: 0.6959 (t0) cc_final: 0.6314 (t0) REVERT: Z 503 ILE cc_start: 0.8804 (mt) cc_final: 0.8489 (mt) outliers start: 1 outliers final: 5 residues processed: 2603 average time/residue: 1.4830 time to fit residues: 4953.2297 Evaluate side-chains 1615 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1610 time to evaluate : 5.387 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain e residue 220 ASP Chi-restraints excluded: chain e residue 371 LYS Chi-restraints excluded: chain H residue 270 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 711 optimal weight: 3.9990 chunk 638 optimal weight: 4.9990 chunk 354 optimal weight: 0.9990 chunk 218 optimal weight: 0.8980 chunk 431 optimal weight: 3.9990 chunk 341 optimal weight: 7.9990 chunk 660 optimal weight: 0.9980 chunk 255 optimal weight: 2.9990 chunk 401 optimal weight: 5.9990 chunk 491 optimal weight: 4.9990 chunk 765 optimal weight: 5.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 88 GLN a 90 GLN a 118 ASN a 380 HIS A 90 GLN ** A 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 269 GLN A 363 GLN b 4 GLN b 47 GLN b 79 ASN b 84 GLN b 118 GLN b 194 GLN b 286 ASN b 304 ASN b 351 GLN B 112 GLN B 220 ASN B 296 GLN B 351 GLN d 85 GLN D 13 ASN D 85 GLN D 125 GLN D 165 GLN D 250 ASN D 395 HIS D 441 GLN D 473 HIS ** e 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 303 GLN e 486 ASN E 142 HIS E 303 GLN ** E 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 353 HIS E 383 GLN E 520 ASN ** g 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 156 GLN g 286 GLN g 307 HIS ** g 325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 498 GLN g 503 GLN g 530 GLN g 568 GLN G 62 HIS G 72 HIS G 147 ASN G 260 ASN G 270 ASN G 465 ASN G 568 GLN h 21 GLN ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 245 ASN h 268 GLN ** h 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 335 GLN h 345 HIS h 356 GLN h 452 GLN h 466 ASN h 491 ASN H 174 ASN H 384 GLN q 40 GLN q 101 ASN q 235 HIS q 311 HIS q 446 GLN Q 27 GLN Q 39 HIS Q 52 ASN Q 79 HIS ** Q 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 112 ASN ** Q 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 391 GLN z 69 GLN z 83 GLN z 110 GLN z 198 GLN z 356 GLN Z 104 GLN Z 217 HIS Z 230 ASN Z 237 ASN Z 312 HIS ** Z 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 370 ASN Total number of N/Q/H flips: 83 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7028 moved from start: 0.4526 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.134 66226 Z= 0.368 Angle : 0.799 10.283 89403 Z= 0.404 Chirality : 0.050 0.265 10679 Planarity : 0.006 0.068 11436 Dihedral : 7.490 147.065 9170 Min Nonbonded Distance : 1.762 Molprobity Statistics. All-atom Clashscore : 10.04 Ramachandran Plot: Outliers : 0.14 % Allowed : 2.54 % Favored : 97.32 % Rotamer: Outliers : 4.79 % Allowed : 12.97 % Favored : 82.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.08), residues: 8456 helix: -1.46 (0.07), residues: 4064 sheet: 0.06 (0.16), residues: 951 loop : -0.84 (0.10), residues: 3441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP G 560 HIS 0.019 0.002 HIS q 245 PHE 0.028 0.003 PHE Z 132 TYR 0.035 0.003 TYR b 124 ARG 0.012 0.001 ARG h 317 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16912 Ramachandran restraints generated. 8456 Oldfield, 0 Emsley, 8456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16912 Ramachandran restraints generated. 8456 Oldfield, 0 Emsley, 8456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2423 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 2079 time to evaluate : 5.597 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 18 GLU cc_start: 0.7323 (tt0) cc_final: 0.6905 (pm20) REVERT: a 81 LYS cc_start: 0.7293 (mttt) cc_final: 0.6668 (mmtm) REVERT: a 93 GLU cc_start: 0.7249 (mp0) cc_final: 0.6731 (tt0) REVERT: a 107 GLU cc_start: 0.7359 (tp30) cc_final: 0.6883 (tp30) REVERT: a 110 LYS cc_start: 0.7650 (tttt) cc_final: 0.7251 (ttpp) REVERT: a 161 LYS cc_start: 0.7255 (mttt) cc_final: 0.6819 (mttm) REVERT: a 211 LYS cc_start: 0.7074 (mttt) cc_final: 0.6694 (mmtm) REVERT: a 248 ASP cc_start: 0.7655 (m-30) cc_final: 0.7125 (t0) REVERT: a 261 GLN cc_start: 0.6460 (pt0) cc_final: 0.5819 (pm20) REVERT: a 269 GLN cc_start: 0.7225 (OUTLIER) cc_final: 0.6870 (mt0) REVERT: a 354 TYR cc_start: 0.7908 (m-80) cc_final: 0.7688 (m-10) REVERT: a 408 VAL cc_start: 0.7559 (t) cc_final: 0.7271 (m) REVERT: a 460 LYS cc_start: 0.7355 (mttt) cc_final: 0.7061 (mtpp) REVERT: a 476 LYS cc_start: 0.8165 (mmmt) cc_final: 0.7283 (mmmt) REVERT: a 479 SER cc_start: 0.7954 (m) cc_final: 0.7709 (m) REVERT: a 480 TYR cc_start: 0.7858 (m-80) cc_final: 0.7063 (m-80) REVERT: a 508 LYS cc_start: 0.7801 (pttp) cc_final: 0.7448 (pttm) REVERT: A 51 LYS cc_start: 0.7917 (mtpt) cc_final: 0.7157 (mptp) REVERT: A 72 LEU cc_start: 0.7302 (mt) cc_final: 0.7055 (mp) REVERT: A 85 GLU cc_start: 0.6584 (mt-10) cc_final: 0.6001 (mm-30) REVERT: A 117 LYS cc_start: 0.8201 (mtmt) cc_final: 0.7997 (mtmp) REVERT: A 188 LYS cc_start: 0.8162 (tttt) cc_final: 0.7732 (tmmt) REVERT: A 211 LYS cc_start: 0.7483 (mttp) cc_final: 0.6933 (mttm) REVERT: A 215 GLU cc_start: 0.7059 (mt-10) cc_final: 0.6568 (mp0) REVERT: A 225 ASN cc_start: 0.7244 (t0) cc_final: 0.6849 (p0) REVERT: A 235 LYS cc_start: 0.7709 (mttt) cc_final: 0.7389 (mmtm) REVERT: A 248 ASP cc_start: 0.7556 (m-30) cc_final: 0.7309 (m-30) REVERT: A 274 ARG cc_start: 0.8002 (OUTLIER) cc_final: 0.6806 (ttm170) REVERT: A 286 LYS cc_start: 0.7413 (tttm) cc_final: 0.7051 (ttpt) REVERT: A 304 ASP cc_start: 0.7091 (m-30) cc_final: 0.6244 (t0) REVERT: A 322 LYS cc_start: 0.7604 (mppt) cc_final: 0.7093 (mppt) REVERT: A 336 THR cc_start: 0.8382 (m) cc_final: 0.7926 (p) REVERT: A 343 ASN cc_start: 0.7479 (t0) cc_final: 0.7029 (t0) REVERT: A 365 LYS cc_start: 0.8281 (ttpp) cc_final: 0.7957 (tptt) REVERT: A 369 ASP cc_start: 0.7023 (m-30) cc_final: 0.6714 (m-30) REVERT: A 373 LEU cc_start: 0.7510 (mt) cc_final: 0.7048 (mm) REVERT: A 396 ASP cc_start: 0.7739 (OUTLIER) cc_final: 0.7379 (t70) REVERT: A 435 ASN cc_start: 0.7883 (m-40) cc_final: 0.7446 (m-40) REVERT: A 508 LYS cc_start: 0.7599 (mttt) cc_final: 0.7308 (tttt) REVERT: A 519 GLU cc_start: 0.7092 (tt0) cc_final: 0.6757 (mt-10) REVERT: A 521 THR cc_start: 0.8690 (t) cc_final: 0.8488 (m) REVERT: A 542 ASP cc_start: 0.7324 (t0) cc_final: 0.7049 (t0) REVERT: b 13 GLU cc_start: 0.7379 (mt-10) cc_final: 0.6520 (mp0) REVERT: b 16 GLU cc_start: 0.7296 (tp30) cc_final: 0.6620 (tp30) REVERT: b 34 LYS cc_start: 0.7881 (tttt) cc_final: 0.7657 (ttmt) REVERT: b 65 LYS cc_start: 0.7944 (mttt) cc_final: 0.7529 (mtmm) REVERT: b 99 SER cc_start: 0.8160 (t) cc_final: 0.7861 (m) REVERT: b 104 ARG cc_start: 0.7720 (ttp80) cc_final: 0.7294 (ttp80) REVERT: b 107 GLU cc_start: 0.6857 (tt0) cc_final: 0.6629 (tt0) REVERT: b 122 GLU cc_start: 0.7268 (mt-10) cc_final: 0.7015 (mt-10) REVERT: b 126 LEU cc_start: 0.8173 (OUTLIER) cc_final: 0.7955 (mp) REVERT: b 148 MET cc_start: 0.6977 (mmm) cc_final: 0.6572 (mtm) REVERT: b 152 ASP cc_start: 0.7387 (m-30) cc_final: 0.6919 (m-30) REVERT: b 175 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6606 (tp30) REVERT: b 217 LYS cc_start: 0.7792 (ptmt) cc_final: 0.7218 (ptmm) REVERT: b 228 ASN cc_start: 0.7759 (m-40) cc_final: 0.7024 (m110) REVERT: b 270 LYS cc_start: 0.7334 (tttt) cc_final: 0.7018 (ttpt) REVERT: b 275 LYS cc_start: 0.7672 (mttt) cc_final: 0.7460 (ttmm) REVERT: b 295 GLU cc_start: 0.7299 (tp30) cc_final: 0.7038 (tt0) REVERT: b 355 LYS cc_start: 0.7810 (tttt) cc_final: 0.7109 (tptp) REVERT: b 373 THR cc_start: 0.6893 (p) cc_final: 0.6630 (t) REVERT: b 397 GLU cc_start: 0.7382 (tp30) cc_final: 0.7171 (tp30) REVERT: b 431 GLU cc_start: 0.7073 (OUTLIER) cc_final: 0.6872 (pt0) REVERT: b 446 ASP cc_start: 0.7194 (m-30) cc_final: 0.6664 (m-30) REVERT: b 458 LYS cc_start: 0.7791 (mttt) cc_final: 0.7570 (mmmm) REVERT: b 473 ASP cc_start: 0.7365 (t0) cc_final: 0.6723 (t0) REVERT: b 476 ASN cc_start: 0.7821 (m-40) cc_final: 0.7221 (m110) REVERT: b 513 ASN cc_start: 0.8216 (OUTLIER) cc_final: 0.8016 (m-40) REVERT: B 40 LYS cc_start: 0.8787 (mmtt) cc_final: 0.8144 (mmmm) REVERT: B 54 CYS cc_start: 0.7060 (p) cc_final: 0.6709 (p) REVERT: B 65 LYS cc_start: 0.7748 (mtmt) cc_final: 0.7285 (mmmt) REVERT: B 82 LYS cc_start: 0.7503 (tttm) cc_final: 0.6691 (ttpt) REVERT: B 86 ASP cc_start: 0.6883 (m-30) cc_final: 0.6478 (m-30) REVERT: B 107 GLU cc_start: 0.7282 (tt0) cc_final: 0.7007 (tt0) REVERT: B 145 ASP cc_start: 0.6275 (t0) cc_final: 0.5914 (m-30) REVERT: B 146 LYS cc_start: 0.8222 (tptp) cc_final: 0.7909 (tptp) REVERT: B 147 THR cc_start: 0.8101 (m) cc_final: 0.7828 (t) REVERT: B 148 MET cc_start: 0.7840 (mtp) cc_final: 0.7409 (mtp) REVERT: B 191 GLU cc_start: 0.8038 (mm-30) cc_final: 0.7389 (mm-30) REVERT: B 257 LYS cc_start: 0.7431 (ttpt) cc_final: 0.7224 (pttt) REVERT: B 263 LYS cc_start: 0.7167 (tttt) cc_final: 0.6949 (tmtt) REVERT: B 270 LYS cc_start: 0.7282 (tttt) cc_final: 0.6963 (ttpp) REVERT: B 282 ASN cc_start: 0.7696 (m110) cc_final: 0.7379 (m110) REVERT: B 316 ARG cc_start: 0.8084 (OUTLIER) cc_final: 0.7783 (mtm-85) REVERT: B 339 GLU cc_start: 0.7458 (mt-10) cc_final: 0.7201 (mm-30) REVERT: B 347 MET cc_start: 0.8257 (OUTLIER) cc_final: 0.7996 (ttm) REVERT: B 355 LYS cc_start: 0.7906 (tttt) cc_final: 0.7172 (tptp) REVERT: B 396 LYS cc_start: 0.7787 (mtpt) cc_final: 0.7418 (mtmt) REVERT: B 458 LYS cc_start: 0.8517 (mttt) cc_final: 0.8216 (mttt) REVERT: B 461 SER cc_start: 0.8402 (m) cc_final: 0.8095 (p) REVERT: B 473 ASP cc_start: 0.8016 (t0) cc_final: 0.7555 (t0) REVERT: B 492 LYS cc_start: 0.7988 (tttt) cc_final: 0.7777 (ttpt) REVERT: d 22 LYS cc_start: 0.7136 (mttt) cc_final: 0.6824 (mtpt) REVERT: d 30 SER cc_start: 0.8420 (m) cc_final: 0.8169 (p) REVERT: d 33 ASP cc_start: 0.6825 (m-30) cc_final: 0.6568 (m-30) REVERT: d 37 THR cc_start: 0.8800 (OUTLIER) cc_final: 0.8419 (m) REVERT: d 122 ASP cc_start: 0.6782 (m-30) cc_final: 0.6545 (m-30) REVERT: d 129 LYS cc_start: 0.7808 (tttt) cc_final: 0.7069 (ttpp) REVERT: d 176 ASP cc_start: 0.7267 (m-30) cc_final: 0.6997 (t0) REVERT: d 188 ASN cc_start: 0.7774 (m-40) cc_final: 0.7391 (m-40) REVERT: d 195 ARG cc_start: 0.8632 (OUTLIER) cc_final: 0.7835 (ttm-80) REVERT: d 198 LYS cc_start: 0.8355 (mtmm) cc_final: 0.7860 (mtmm) REVERT: d 231 LYS cc_start: 0.7894 (mmtt) cc_final: 0.7588 (mptt) REVERT: d 233 LYS cc_start: 0.7064 (mttt) cc_final: 0.6768 (mtpt) REVERT: d 245 LYS cc_start: 0.7532 (ptmm) cc_final: 0.7013 (pptt) REVERT: d 314 LYS cc_start: 0.7772 (pttp) cc_final: 0.7499 (ptmm) REVERT: d 335 ASP cc_start: 0.7503 (t0) cc_final: 0.7189 (t70) REVERT: d 341 GLU cc_start: 0.7721 (mm-30) cc_final: 0.7372 (tp30) REVERT: d 346 SER cc_start: 0.7934 (t) cc_final: 0.7546 (m) REVERT: d 351 GLU cc_start: 0.7885 (pt0) cc_final: 0.7580 (pt0) REVERT: d 362 ARG cc_start: 0.7930 (mpp80) cc_final: 0.7708 (mtp180) REVERT: d 384 ASN cc_start: 0.6788 (t0) cc_final: 0.6580 (t0) REVERT: d 388 ASP cc_start: 0.7674 (m-30) cc_final: 0.7412 (m-30) REVERT: d 432 MET cc_start: 0.6189 (OUTLIER) cc_final: 0.5654 (mmp) REVERT: d 456 GLU cc_start: 0.7219 (mm-30) cc_final: 0.6955 (mm-30) REVERT: d 464 LYS cc_start: 0.7963 (mttt) cc_final: 0.7630 (mtmm) REVERT: d 468 GLU cc_start: 0.7259 (mt-10) cc_final: 0.7043 (mt-10) REVERT: d 509 THR cc_start: 0.7463 (OUTLIER) cc_final: 0.7054 (p) REVERT: d 513 GLU cc_start: 0.7570 (tt0) cc_final: 0.7334 (tt0) REVERT: d 516 LYS cc_start: 0.8144 (ttpt) cc_final: 0.7856 (ttpp) REVERT: d 520 ARG cc_start: 0.7375 (mtp85) cc_final: 0.7067 (mtp85) REVERT: D 30 SER cc_start: 0.8535 (m) cc_final: 0.8261 (p) REVERT: D 36 ARG cc_start: 0.7439 (ptp90) cc_final: 0.7067 (ptp90) REVERT: D 46 LYS cc_start: 0.8057 (OUTLIER) cc_final: 0.7744 (mptp) REVERT: D 66 LYS cc_start: 0.7807 (tttt) cc_final: 0.7215 (ttpt) REVERT: D 76 ARG cc_start: 0.7064 (OUTLIER) cc_final: 0.6177 (ttp80) REVERT: D 108 GLU cc_start: 0.7362 (tt0) cc_final: 0.7108 (tt0) REVERT: D 165 GLN cc_start: 0.6818 (OUTLIER) cc_final: 0.6571 (mt0) REVERT: D 231 LYS cc_start: 0.8310 (mttt) cc_final: 0.7440 (tmmt) REVERT: D 245 LYS cc_start: 0.8101 (tttt) cc_final: 0.7624 (tmtt) REVERT: D 260 MET cc_start: 0.6999 (mtp) cc_final: 0.6692 (mtp) REVERT: D 309 ASN cc_start: 0.8017 (m-40) cc_final: 0.7557 (m-40) REVERT: D 317 GLU cc_start: 0.6470 (tt0) cc_final: 0.5928 (tm-30) REVERT: D 322 GLU cc_start: 0.7194 (tt0) cc_final: 0.6954 (pm20) REVERT: D 331 LYS cc_start: 0.7924 (mttt) cc_final: 0.7208 (mmpt) REVERT: D 340 THR cc_start: 0.8270 (OUTLIER) cc_final: 0.7959 (p) REVERT: D 348 ASP cc_start: 0.7105 (m-30) cc_final: 0.6819 (m-30) REVERT: D 351 GLU cc_start: 0.7196 (tt0) cc_final: 0.6877 (tt0) REVERT: D 389 GLU cc_start: 0.6891 (tp30) cc_final: 0.6681 (tp30) REVERT: D 428 GLU cc_start: 0.7324 (OUTLIER) cc_final: 0.7116 (pt0) REVERT: D 464 LYS cc_start: 0.8246 (mttt) cc_final: 0.7800 (tmtt) REVERT: D 472 LYS cc_start: 0.7846 (mmtt) cc_final: 0.7523 (mtpt) REVERT: D 490 THR cc_start: 0.7483 (t) cc_final: 0.7147 (p) REVERT: D 509 THR cc_start: 0.7765 (m) cc_final: 0.7295 (p) REVERT: D 516 LYS cc_start: 0.7994 (tttp) cc_final: 0.7491 (ttmt) REVERT: D 520 ARG cc_start: 0.7400 (mtp85) cc_final: 0.6967 (mtp85) REVERT: e 38 LYS cc_start: 0.7407 (ptpt) cc_final: 0.6821 (ptpt) REVERT: e 39 LYS cc_start: 0.7730 (mttt) cc_final: 0.6937 (mptt) REVERT: e 40 ARG cc_start: 0.8022 (tmt170) cc_final: 0.7795 (tmt170) REVERT: e 145 LYS cc_start: 0.7923 (mttt) cc_final: 0.7591 (mtmm) REVERT: e 160 LYS cc_start: 0.8059 (tptt) cc_final: 0.7792 (tppp) REVERT: e 225 LYS cc_start: 0.7925 (tppt) cc_final: 0.7316 (mttp) REVERT: e 247 LYS cc_start: 0.7628 (OUTLIER) cc_final: 0.7126 (mttt) REVERT: e 268 LYS cc_start: 0.6875 (mmtt) cc_final: 0.6262 (mptt) REVERT: e 277 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.7208 (tm-30) REVERT: e 280 LYS cc_start: 0.8242 (pttm) cc_final: 0.7925 (ptmt) REVERT: e 286 LYS cc_start: 0.7224 (mttp) cc_final: 0.6811 (mppt) REVERT: e 297 LYS cc_start: 0.7348 (tttt) cc_final: 0.6662 (mtmt) REVERT: e 308 GLU cc_start: 0.7209 (tt0) cc_final: 0.6721 (mt-10) REVERT: e 311 ASP cc_start: 0.7340 (m-30) cc_final: 0.6955 (m-30) REVERT: e 344 ARG cc_start: 0.8088 (ptt180) cc_final: 0.7787 (ptt180) REVERT: e 350 GLU cc_start: 0.7288 (mm-30) cc_final: 0.6888 (mp0) REVERT: e 361 ARG cc_start: 0.6872 (mmt-90) cc_final: 0.6417 (mmm-85) REVERT: e 371 LYS cc_start: 0.7599 (OUTLIER) cc_final: 0.7343 (pptt) REVERT: e 373 LYS cc_start: 0.8459 (mttm) cc_final: 0.8095 (mttm) REVERT: e 396 GLU cc_start: 0.6785 (mm-30) cc_final: 0.6088 (mm-30) REVERT: e 465 ASP cc_start: 0.7345 (m-30) cc_final: 0.7119 (m-30) REVERT: E 39 LYS cc_start: 0.7655 (mttm) cc_final: 0.7115 (mttt) REVERT: E 41 GLN cc_start: 0.8011 (mt0) cc_final: 0.7700 (mt0) REVERT: E 71 ASP cc_start: 0.7425 (m-30) cc_final: 0.7079 (m-30) REVERT: E 73 ILE cc_start: 0.8698 (mt) cc_final: 0.8379 (mm) REVERT: E 151 ASP cc_start: 0.7094 (m-30) cc_final: 0.6610 (m-30) REVERT: E 182 ARG cc_start: 0.7385 (OUTLIER) cc_final: 0.7053 (mtt-85) REVERT: E 185 LYS cc_start: 0.7583 (mttt) cc_final: 0.7362 (mmmm) REVERT: E 198 ASP cc_start: 0.8320 (t70) cc_final: 0.7537 (p0) REVERT: E 206 GLU cc_start: 0.6810 (mm-30) cc_final: 0.6425 (mm-30) REVERT: E 222 ASP cc_start: 0.7657 (OUTLIER) cc_final: 0.7440 (t0) REVERT: E 269 LEU cc_start: 0.8166 (OUTLIER) cc_final: 0.7898 (tp) REVERT: E 293 GLU cc_start: 0.7416 (tp30) cc_final: 0.7199 (tt0) REVERT: E 311 ASP cc_start: 0.7548 (m-30) cc_final: 0.7249 (t0) REVERT: E 314 LYS cc_start: 0.7982 (mmmt) cc_final: 0.7713 (mmmm) REVERT: E 373 LYS cc_start: 0.8141 (ptpp) cc_final: 0.7907 (ptmt) REVERT: E 413 LYS cc_start: 0.7994 (OUTLIER) cc_final: 0.7537 (ttpt) REVERT: E 415 ILE cc_start: 0.7811 (mm) cc_final: 0.7540 (mp) REVERT: E 456 GLU cc_start: 0.7422 (tt0) cc_final: 0.6826 (pt0) REVERT: E 466 GLN cc_start: 0.7786 (OUTLIER) cc_final: 0.7570 (tp40) REVERT: E 547 MET cc_start: 0.8301 (ttp) cc_final: 0.8050 (ttm) REVERT: E 550 LYS cc_start: 0.6961 (mttt) cc_final: 0.6680 (mtpt) REVERT: g 18 ARG cc_start: 0.7324 (tpp80) cc_final: 0.6585 (mmt90) REVERT: g 29 LYS cc_start: 0.7343 (mtpt) cc_final: 0.6869 (mmmt) REVERT: g 102 GLU cc_start: 0.6980 (tp30) cc_final: 0.6459 (tp30) REVERT: g 106 GLN cc_start: 0.7901 (OUTLIER) cc_final: 0.7603 (mm-40) REVERT: g 115 ASN cc_start: 0.7500 (t0) cc_final: 0.7064 (t0) REVERT: g 123 GLN cc_start: 0.6964 (mt0) cc_final: 0.6589 (mm110) REVERT: g 127 LYS cc_start: 0.7323 (mttt) cc_final: 0.7105 (mttt) REVERT: g 131 ASP cc_start: 0.7403 (m-30) cc_final: 0.7000 (m-30) REVERT: g 134 GLU cc_start: 0.7535 (tp30) cc_final: 0.7332 (tp30) REVERT: g 137 LYS cc_start: 0.8365 (tttt) cc_final: 0.7910 (ttpt) REVERT: g 208 LYS cc_start: 0.7640 (mtmm) cc_final: 0.7374 (mtmt) REVERT: g 251 GLU cc_start: 0.7316 (mt-10) cc_final: 0.7005 (mt-10) REVERT: g 260 ASN cc_start: 0.7321 (m-40) cc_final: 0.6718 (t0) REVERT: g 264 GLU cc_start: 0.7713 (tt0) cc_final: 0.7311 (tm-30) REVERT: g 265 LYS cc_start: 0.8509 (mttt) cc_final: 0.7931 (mtpt) REVERT: g 299 LYS cc_start: 0.7573 (mmtt) cc_final: 0.7214 (mmtp) REVERT: g 303 ASP cc_start: 0.7924 (m-30) cc_final: 0.7691 (m-30) REVERT: g 324 ASP cc_start: 0.7549 (m-30) cc_final: 0.7332 (m-30) REVERT: g 356 LYS cc_start: 0.6736 (tttt) cc_final: 0.6436 (pttp) REVERT: g 358 GLU cc_start: 0.6550 (tt0) cc_final: 0.6156 (tt0) REVERT: g 457 GLN cc_start: 0.7573 (OUTLIER) cc_final: 0.7046 (mp10) REVERT: g 458 ASP cc_start: 0.6739 (OUTLIER) cc_final: 0.6067 (t0) REVERT: g 499 GLN cc_start: 0.8169 (OUTLIER) cc_final: 0.7573 (pt0) REVERT: g 553 ASP cc_start: 0.6286 (m-30) cc_final: 0.5972 (m-30) REVERT: g 566 LYS cc_start: 0.7735 (mmtt) cc_final: 0.7490 (mmmt) REVERT: g 574 ILE cc_start: 0.7168 (mm) cc_final: 0.6810 (mp) REVERT: g 575 GLU cc_start: 0.7745 (mm-30) cc_final: 0.7444 (mm-30) REVERT: g 585 ASP cc_start: 0.7272 (t0) cc_final: 0.7064 (t0) REVERT: g 588 SER cc_start: 0.6843 (p) cc_final: 0.6609 (m) REVERT: G 8 MET cc_start: 0.4999 (ptt) cc_final: 0.4474 (ptt) REVERT: G 102 GLU cc_start: 0.6475 (mm-30) cc_final: 0.6238 (tp30) REVERT: G 127 LYS cc_start: 0.7933 (mttt) cc_final: 0.7528 (mtmm) REVERT: G 134 GLU cc_start: 0.7199 (tp30) cc_final: 0.6764 (tm-30) REVERT: G 199 ASP cc_start: 0.7868 (p0) cc_final: 0.6938 (p0) REVERT: G 221 LYS cc_start: 0.7347 (OUTLIER) cc_final: 0.7045 (mtmt) REVERT: G 234 MET cc_start: 0.7608 (OUTLIER) cc_final: 0.6863 (mtt) REVERT: G 251 GLU cc_start: 0.7373 (mt-10) cc_final: 0.6675 (pm20) REVERT: G 253 LYS cc_start: 0.7549 (mmtt) cc_final: 0.6846 (mmmt) REVERT: G 265 LYS cc_start: 0.7996 (ptpp) cc_final: 0.6903 (ptmm) REVERT: G 298 GLU cc_start: 0.6963 (tt0) cc_final: 0.6526 (tt0) REVERT: G 299 LYS cc_start: 0.7930 (mmtm) cc_final: 0.7170 (mmtm) REVERT: G 311 LYS cc_start: 0.8205 (mmmt) cc_final: 0.7924 (mmmt) REVERT: G 344 LYS cc_start: 0.8436 (mttt) cc_final: 0.8040 (pttt) REVERT: G 345 GLU cc_start: 0.7797 (pm20) cc_final: 0.7558 (mp0) REVERT: G 435 LYS cc_start: 0.7668 (mttt) cc_final: 0.6890 (mmmt) REVERT: G 486 LYS cc_start: 0.7433 (mmtt) cc_final: 0.7200 (mmmm) REVERT: G 499 GLN cc_start: 0.7722 (pt0) cc_final: 0.7441 (pp30) REVERT: G 529 SER cc_start: 0.8111 (m) cc_final: 0.7801 (m) REVERT: G 547 ASP cc_start: 0.8506 (m-30) cc_final: 0.8254 (m-30) REVERT: G 571 LYS cc_start: 0.7384 (mttt) cc_final: 0.6957 (mtmm) REVERT: G 575 GLU cc_start: 0.7789 (OUTLIER) cc_final: 0.7568 (mt-10) REVERT: h 10 ILE cc_start: 0.6584 (OUTLIER) cc_final: 0.5791 (tt) REVERT: h 28 SER cc_start: 0.7774 (m) cc_final: 0.7423 (p) REVERT: h 59 LYS cc_start: 0.8186 (tptt) cc_final: 0.7775 (tptt) REVERT: h 71 LYS cc_start: 0.7884 (mmmt) cc_final: 0.7299 (ptmm) REVERT: h 107 GLU cc_start: 0.7138 (tp30) cc_final: 0.6573 (tp30) REVERT: h 110 LYS cc_start: 0.7603 (tttt) cc_final: 0.7158 (ttmt) REVERT: h 120 ILE cc_start: 0.7457 (mt) cc_final: 0.7223 (mp) REVERT: h 127 LYS cc_start: 0.8083 (tttt) cc_final: 0.7733 (ttpt) REVERT: h 138 GLU cc_start: 0.7323 (OUTLIER) cc_final: 0.7017 (mp0) REVERT: h 170 LEU cc_start: 0.8476 (mt) cc_final: 0.8084 (mt) REVERT: h 184 ASP cc_start: 0.7732 (m-30) cc_final: 0.7176 (OUTLIER) REVERT: h 232 GLN cc_start: 0.6119 (OUTLIER) cc_final: 0.5901 (mt0) REVERT: h 235 LYS cc_start: 0.7879 (tttt) cc_final: 0.7679 (tmtp) REVERT: h 240 LYS cc_start: 0.7796 (mmtt) cc_final: 0.7021 (mmmt) REVERT: h 280 GLU cc_start: 0.7169 (tt0) cc_final: 0.6657 (tm-30) REVERT: h 281 LYS cc_start: 0.7651 (mttt) cc_final: 0.6993 (mmtp) REVERT: h 291 ASN cc_start: 0.8127 (m-40) cc_final: 0.7807 (m110) REVERT: h 319 SER cc_start: 0.8394 (p) cc_final: 0.8068 (t) REVERT: h 355 MET cc_start: 0.7535 (ptp) cc_final: 0.7302 (ptm) REVERT: h 388 GLU cc_start: 0.7102 (tp30) cc_final: 0.6833 (mm-30) REVERT: h 390 GLU cc_start: 0.7276 (tt0) cc_final: 0.7043 (tt0) REVERT: h 407 LYS cc_start: 0.8492 (mttt) cc_final: 0.8074 (ptmt) REVERT: h 455 GLU cc_start: 0.7804 (mt-10) cc_final: 0.7597 (mt-10) REVERT: h 465 LEU cc_start: 0.6943 (OUTLIER) cc_final: 0.6716 (mt) REVERT: h 479 TYR cc_start: 0.8008 (OUTLIER) cc_final: 0.6538 (t80) REVERT: h 501 LEU cc_start: 0.7814 (OUTLIER) cc_final: 0.7606 (mt) REVERT: H 81 LYS cc_start: 0.7070 (mtpt) cc_final: 0.6756 (mtpt) REVERT: H 91 ASP cc_start: 0.7955 (t70) cc_final: 0.7728 (t0) REVERT: H 107 GLU cc_start: 0.7201 (tp30) cc_final: 0.6961 (tp30) REVERT: H 110 LYS cc_start: 0.7167 (tttt) cc_final: 0.6798 (ttpp) REVERT: H 111 GLU cc_start: 0.6994 (mm-30) cc_final: 0.6770 (mm-30) REVERT: H 113 LYS cc_start: 0.7899 (OUTLIER) cc_final: 0.7474 (ttpt) REVERT: H 184 ASP cc_start: 0.7455 (p0) cc_final: 0.7252 (m-30) REVERT: H 202 LYS cc_start: 0.8087 (mmtt) cc_final: 0.7798 (mmmm) REVERT: H 203 LYS cc_start: 0.8557 (mtmm) cc_final: 0.8239 (mttm) REVERT: H 240 LYS cc_start: 0.6771 (mttt) cc_final: 0.6332 (mtpp) REVERT: H 247 GLU cc_start: 0.8175 (tt0) cc_final: 0.7670 (tt0) REVERT: H 277 LEU cc_start: 0.7391 (mt) cc_final: 0.7172 (mt) REVERT: H 280 GLU cc_start: 0.7438 (tp30) cc_final: 0.7214 (mm-30) REVERT: H 281 LYS cc_start: 0.8061 (mttt) cc_final: 0.7859 (ttmm) REVERT: H 298 PRO cc_start: 0.8603 (Cg_exo) cc_final: 0.8243 (Cg_endo) REVERT: H 353 GLU cc_start: 0.6927 (tt0) cc_final: 0.6581 (tp30) REVERT: H 383 GLU cc_start: 0.6968 (pt0) cc_final: 0.6733 (tp30) REVERT: H 407 LYS cc_start: 0.7950 (mttt) cc_final: 0.7403 (mmtt) REVERT: H 408 LEU cc_start: 0.7264 (mt) cc_final: 0.6979 (mm) REVERT: H 410 VAL cc_start: 0.8252 (t) cc_final: 0.7996 (m) REVERT: H 444 LYS cc_start: 0.7954 (pttp) cc_final: 0.7680 (pttt) REVERT: H 467 LYS cc_start: 0.7998 (mttt) cc_final: 0.7646 (mppt) REVERT: H 498 GLU cc_start: 0.7685 (tt0) cc_final: 0.7323 (tt0) REVERT: H 521 ASP cc_start: 0.7888 (p0) cc_final: 0.7643 (p0) REVERT: q 7 GLN cc_start: 0.7173 (tt0) cc_final: 0.6782 (tp40) REVERT: q 10 ASN cc_start: 0.7418 (m-40) cc_final: 0.7206 (m-40) REVERT: q 61 LYS cc_start: 0.8087 (tttt) cc_final: 0.7680 (tttt) REVERT: q 116 LYS cc_start: 0.7127 (tttt) cc_final: 0.6922 (ttpp) REVERT: q 136 LYS cc_start: 0.7188 (mttt) cc_final: 0.6730 (ttmm) REVERT: q 140 LYS cc_start: 0.7353 (mttt) cc_final: 0.6836 (mmtm) REVERT: q 153 LYS cc_start: 0.7904 (mtmt) cc_final: 0.7133 (mmpt) REVERT: q 156 LYS cc_start: 0.7131 (OUTLIER) cc_final: 0.6868 (mtpt) REVERT: q 164 LYS cc_start: 0.8281 (tttp) cc_final: 0.7891 (tttt) REVERT: q 172 TYR cc_start: 0.8236 (t80) cc_final: 0.8023 (t80) REVERT: q 211 LYS cc_start: 0.8865 (mtmt) cc_final: 0.8564 (mtmt) REVERT: q 224 LYS cc_start: 0.7813 (mttt) cc_final: 0.7272 (mtpp) REVERT: q 246 LYS cc_start: 0.7824 (mttt) cc_final: 0.7529 (mttt) REVERT: q 259 THR cc_start: 0.7577 (p) cc_final: 0.7214 (p) REVERT: q 281 GLU cc_start: 0.7033 (mm-30) cc_final: 0.6703 (mt-10) REVERT: q 287 MET cc_start: 0.7836 (ptp) cc_final: 0.7489 (ptp) REVERT: q 328 GLU cc_start: 0.7300 (pt0) cc_final: 0.7021 (mm-30) REVERT: q 343 ARG cc_start: 0.7356 (mmm-85) cc_final: 0.7142 (mmm-85) REVERT: q 354 LEU cc_start: 0.8385 (mp) cc_final: 0.7993 (mm) REVERT: q 359 LYS cc_start: 0.7306 (pttt) cc_final: 0.6718 (ptpt) REVERT: q 393 ASN cc_start: 0.8170 (t0) cc_final: 0.7777 (t0) REVERT: q 395 ASP cc_start: 0.6696 (m-30) cc_final: 0.6328 (m-30) REVERT: q 409 LYS cc_start: 0.8158 (tttt) cc_final: 0.7492 (tptt) REVERT: q 450 LYS cc_start: 0.7313 (mttt) cc_final: 0.7094 (mtmt) REVERT: q 457 GLU cc_start: 0.7415 (mt-10) cc_final: 0.7142 (mt-10) REVERT: q 497 LYS cc_start: 0.8603 (mmmt) cc_final: 0.8269 (mmmm) REVERT: q 500 ASP cc_start: 0.7924 (t0) cc_final: 0.6020 (p0) REVERT: q 542 ASP cc_start: 0.7582 (m-30) cc_final: 0.7358 (m-30) REVERT: q 543 GLN cc_start: 0.8260 (tt0) cc_final: 0.7820 (tt0) REVERT: q 548 LYS cc_start: 0.7945 (tttt) cc_final: 0.7109 (ttpp) REVERT: Q 30 LYS cc_start: 0.7715 (mttt) cc_final: 0.7426 (mmtm) REVERT: Q 41 MET cc_start: 0.8100 (ttp) cc_final: 0.7506 (ttp) REVERT: Q 73 ARG cc_start: 0.7202 (mtm-85) cc_final: 0.6895 (mtm-85) REVERT: Q 90 GLU cc_start: 0.7623 (tp30) cc_final: 0.6947 (tp30) REVERT: Q 96 MET cc_start: 0.8340 (mmm) cc_final: 0.7813 (mmm) REVERT: Q 115 GLU cc_start: 0.7450 (tt0) cc_final: 0.7195 (tt0) REVERT: Q 136 LYS cc_start: 0.7608 (mttt) cc_final: 0.7271 (mtpp) REVERT: Q 140 LYS cc_start: 0.7991 (mttt) cc_final: 0.7498 (mmtt) REVERT: Q 149 GLU cc_start: 0.6731 (mm-30) cc_final: 0.6283 (tp30) REVERT: Q 161 LYS cc_start: 0.8408 (mttt) cc_final: 0.8178 (mttt) REVERT: Q 211 LYS cc_start: 0.8480 (mppt) cc_final: 0.8047 (mttp) REVERT: Q 226 MET cc_start: 0.8040 (ttm) cc_final: 0.7725 (ttm) REVERT: Q 246 LYS cc_start: 0.7427 (mttt) cc_final: 0.6517 (mmtt) REVERT: Q 264 THR cc_start: 0.7642 (OUTLIER) cc_final: 0.7231 (m) REVERT: Q 284 ILE cc_start: 0.7798 (mt) cc_final: 0.7580 (mm) REVERT: Q 299 ILE cc_start: 0.7783 (mt) cc_final: 0.7451 (mm) REVERT: Q 315 ARG cc_start: 0.7808 (OUTLIER) cc_final: 0.7494 (mpt-90) REVERT: Q 328 GLU cc_start: 0.7189 (mp0) cc_final: 0.6785 (mp0) REVERT: Q 359 LYS cc_start: 0.6749 (mttt) cc_final: 0.6369 (mptp) REVERT: Q 371 PHE cc_start: 0.7886 (OUTLIER) cc_final: 0.6518 (m-80) REVERT: Q 393 ASN cc_start: 0.7726 (t0) cc_final: 0.7288 (t0) REVERT: Q 409 LYS cc_start: 0.7560 (tttt) cc_final: 0.7209 (mmtt) REVERT: Q 418 LYS cc_start: 0.7891 (mmtt) cc_final: 0.7428 (mmmt) REVERT: Q 426 THR cc_start: 0.8379 (OUTLIER) cc_final: 0.8156 (p) REVERT: Q 436 LYS cc_start: 0.7894 (mttt) cc_final: 0.7673 (mmmt) REVERT: Q 457 GLU cc_start: 0.6989 (mt-10) cc_final: 0.6778 (mt-10) REVERT: z 9 LYS cc_start: 0.7920 (mttt) cc_final: 0.7585 (mmmm) REVERT: z 44 LYS cc_start: 0.8506 (mptt) cc_final: 0.8183 (mptt) REVERT: z 60 LYS cc_start: 0.7896 (tptp) cc_final: 0.7324 (tppt) REVERT: z 64 THR cc_start: 0.8463 (m) cc_final: 0.8237 (p) REVERT: z 100 GLU cc_start: 0.7093 (tp30) cc_final: 0.6809 (tp30) REVERT: z 127 LYS cc_start: 0.7631 (mttt) cc_final: 0.7413 (mtmm) REVERT: z 151 LEU cc_start: 0.7904 (OUTLIER) cc_final: 0.7533 (mt) REVERT: z 192 HIS cc_start: 0.8072 (OUTLIER) cc_final: 0.7857 (m170) REVERT: z 193 MET cc_start: 0.7067 (mmp) cc_final: 0.6794 (mmp) REVERT: z 197 MET cc_start: 0.7811 (OUTLIER) cc_final: 0.7571 (mmm) REVERT: z 205 LYS cc_start: 0.8141 (mttt) cc_final: 0.7808 (mmtt) REVERT: z 234 LEU cc_start: 0.7666 (tp) cc_final: 0.7281 (tp) REVERT: z 299 LYS cc_start: 0.7411 (OUTLIER) cc_final: 0.6647 (mttm) REVERT: z 321 LYS cc_start: 0.8322 (mttt) cc_final: 0.7698 (mtpp) REVERT: z 322 ARG cc_start: 0.7219 (tpt170) cc_final: 0.6754 (ttp-110) REVERT: z 326 GLU cc_start: 0.6752 (tt0) cc_final: 0.6478 (tt0) REVERT: z 335 GLU cc_start: 0.7735 (tt0) cc_final: 0.7007 (tm-30) REVERT: z 381 LYS cc_start: 0.7624 (mttm) cc_final: 0.7360 (mmtp) REVERT: z 445 GLU cc_start: 0.6839 (tt0) cc_final: 0.6527 (tp30) REVERT: z 456 LYS cc_start: 0.7508 (mttt) cc_final: 0.7228 (mtpp) REVERT: Z 11 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6303 (mp0) REVERT: Z 14 ARG cc_start: 0.7209 (OUTLIER) cc_final: 0.6885 (ptm-80) REVERT: Z 34 GLU cc_start: 0.7070 (tt0) cc_final: 0.6815 (tt0) REVERT: Z 44 LYS cc_start: 0.8174 (mptp) cc_final: 0.7777 (mptp) REVERT: Z 78 ARG cc_start: 0.6739 (mtt180) cc_final: 0.6516 (mtt90) REVERT: Z 100 GLU cc_start: 0.7559 (tp30) cc_final: 0.7333 (tp30) REVERT: Z 111 GLU cc_start: 0.7418 (mm-30) cc_final: 0.7172 (mt-10) REVERT: Z 120 ASP cc_start: 0.7530 (m-30) cc_final: 0.7121 (m-30) REVERT: Z 131 LYS cc_start: 0.8161 (mttt) cc_final: 0.7432 (mtmp) REVERT: Z 176 ASP cc_start: 0.6947 (m-30) cc_final: 0.6633 (m-30) REVERT: Z 197 MET cc_start: 0.6542 (OUTLIER) cc_final: 0.6032 (ttm) REVERT: Z 216 ASP cc_start: 0.7591 (m-30) cc_final: 0.7164 (m-30) REVERT: Z 260 ASP cc_start: 0.7797 (m-30) cc_final: 0.7193 (m-30) REVERT: Z 271 ASP cc_start: 0.7202 (m-30) cc_final: 0.6382 (t0) REVERT: Z 275 LYS cc_start: 0.7298 (ttpp) cc_final: 0.7077 (tttt) REVERT: Z 276 LYS cc_start: 0.7272 (mmtt) cc_final: 0.6808 (mttt) REVERT: Z 311 LYS cc_start: 0.8103 (mttt) cc_final: 0.7878 (mptt) REVERT: Z 335 GLU cc_start: 0.6443 (mt-10) cc_final: 0.6143 (mt-10) REVERT: Z 392 LYS cc_start: 0.7436 (tttt) cc_final: 0.6636 (tptt) REVERT: Z 396 ARG cc_start: 0.7060 (ttt180) cc_final: 0.6776 (ttp80) REVERT: Z 405 VAL cc_start: 0.8140 (t) cc_final: 0.7888 (p) REVERT: Z 431 MET cc_start: 0.6964 (mmp) cc_final: 0.6596 (mpp) REVERT: Z 439 LYS cc_start: 0.8125 (mmtt) cc_final: 0.7776 (mppt) REVERT: Z 441 LYS cc_start: 0.8009 (ttpp) cc_final: 0.7339 (mtmt) REVERT: Z 445 GLU cc_start: 0.7184 (mt-10) cc_final: 0.6967 (mm-30) REVERT: Z 456 LYS cc_start: 0.7325 (mttt) cc_final: 0.6921 (mtpt) REVERT: Z 465 ASP cc_start: 0.7165 (t0) cc_final: 0.6857 (t0) REVERT: Z 468 ASP cc_start: 0.6957 (m-30) cc_final: 0.6629 (m-30) REVERT: Z 492 ASP cc_start: 0.7271 (t0) cc_final: 0.6924 (t70) REVERT: Z 495 ILE cc_start: 0.8367 (pt) cc_final: 0.8157 (tt) outliers start: 344 outliers final: 102 residues processed: 2270 average time/residue: 1.5868 time to fit residues: 4635.3116 Evaluate side-chains 1686 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 151 poor density : 1535 time to evaluate : 5.621 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 226 CYS Chi-restraints excluded: chain a residue 269 GLN Chi-restraints excluded: chain a residue 281 VAL Chi-restraints excluded: chain a residue 383 SER Chi-restraints excluded: chain a residue 504 LEU Chi-restraints excluded: chain a residue 513 ILE Chi-restraints excluded: chain a residue 543 THR Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 274 ARG Chi-restraints excluded: chain A residue 300 LYS Chi-restraints excluded: chain A residue 396 ASP Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain b residue 54 CYS Chi-restraints excluded: chain b residue 126 LEU Chi-restraints excluded: chain b residue 176 LEU Chi-restraints excluded: chain b residue 269 MET Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain b residue 431 GLU Chi-restraints excluded: chain b residue 513 ASN Chi-restraints excluded: chain B residue 75 LYS Chi-restraints excluded: chain B residue 92 THR Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 305 SER Chi-restraints excluded: chain B residue 311 PHE Chi-restraints excluded: chain B residue 316 ARG Chi-restraints excluded: chain B residue 347 MET Chi-restraints excluded: chain d residue 37 THR Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 195 ARG Chi-restraints excluded: chain d residue 216 THR Chi-restraints excluded: chain d residue 256 ASP Chi-restraints excluded: chain d residue 320 GLU Chi-restraints excluded: chain d residue 359 LYS Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 432 MET Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 509 THR Chi-restraints excluded: chain D residue 46 LYS Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 76 ARG Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 165 GLN Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 262 LYS Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 377 VAL Chi-restraints excluded: chain D residue 428 GLU Chi-restraints excluded: chain D residue 504 SER Chi-restraints excluded: chain D residue 512 SER Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 234 ILE Chi-restraints excluded: chain e residue 247 LYS Chi-restraints excluded: chain e residue 250 SER Chi-restraints excluded: chain e residue 272 LEU Chi-restraints excluded: chain e residue 273 THR Chi-restraints excluded: chain e residue 277 GLU Chi-restraints excluded: chain e residue 300 THR Chi-restraints excluded: chain e residue 371 LYS Chi-restraints excluded: chain e residue 380 ILE Chi-restraints excluded: chain e residue 403 THR Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain E residue 173 ASP Chi-restraints excluded: chain E residue 181 LEU Chi-restraints excluded: chain E residue 182 ARG Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 269 LEU Chi-restraints excluded: chain E residue 413 LYS Chi-restraints excluded: chain E residue 466 GLN Chi-restraints excluded: chain E residue 474 GLN Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 106 GLN Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 310 LEU Chi-restraints excluded: chain g residue 366 SER Chi-restraints excluded: chain g residue 456 LEU Chi-restraints excluded: chain g residue 457 GLN Chi-restraints excluded: chain g residue 458 ASP Chi-restraints excluded: chain g residue 499 GLN Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 221 LYS Chi-restraints excluded: chain G residue 223 VAL Chi-restraints excluded: chain G residue 234 MET Chi-restraints excluded: chain G residue 310 LEU Chi-restraints excluded: chain G residue 323 SER Chi-restraints excluded: chain G residue 337 VAL Chi-restraints excluded: chain G residue 473 SER Chi-restraints excluded: chain G residue 479 THR Chi-restraints excluded: chain G residue 575 GLU Chi-restraints excluded: chain G residue 587 VAL Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 122 SER Chi-restraints excluded: chain h residue 133 VAL Chi-restraints excluded: chain h residue 138 GLU Chi-restraints excluded: chain h residue 232 GLN Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 375 THR Chi-restraints excluded: chain h residue 465 LEU Chi-restraints excluded: chain h residue 479 TYR Chi-restraints excluded: chain h residue 481 VAL Chi-restraints excluded: chain h residue 482 VAL Chi-restraints excluded: chain h residue 501 LEU Chi-restraints excluded: chain H residue 5 SER Chi-restraints excluded: chain H residue 113 LYS Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 135 LEU Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 167 ILE Chi-restraints excluded: chain q residue 171 LYS Chi-restraints excluded: chain q residue 341 LEU Chi-restraints excluded: chain q residue 426 THR Chi-restraints excluded: chain q residue 515 GLU Chi-restraints excluded: chain Q residue 13 LEU Chi-restraints excluded: chain Q residue 37 GLU Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 206 SER Chi-restraints excluded: chain Q residue 264 THR Chi-restraints excluded: chain Q residue 315 ARG Chi-restraints excluded: chain Q residue 321 LEU Chi-restraints excluded: chain Q residue 371 PHE Chi-restraints excluded: chain Q residue 426 THR Chi-restraints excluded: chain Q residue 469 LEU Chi-restraints excluded: chain Q residue 471 VAL Chi-restraints excluded: chain Q residue 517 ILE Chi-restraints excluded: chain z residue 151 LEU Chi-restraints excluded: chain z residue 162 VAL Chi-restraints excluded: chain z residue 192 HIS Chi-restraints excluded: chain z residue 197 MET Chi-restraints excluded: chain z residue 299 LYS Chi-restraints excluded: chain z residue 379 LEU Chi-restraints excluded: chain z residue 442 THR Chi-restraints excluded: chain z residue 530 CYS Chi-restraints excluded: chain z residue 533 LEU Chi-restraints excluded: chain Z residue 14 ARG Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain Z residue 197 MET Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 240 LEU Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain Z residue 535 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 425 optimal weight: 3.9990 chunk 237 optimal weight: 2.9990 chunk 637 optimal weight: 0.8980 chunk 521 optimal weight: 2.9990 chunk 211 optimal weight: 1.9990 chunk 766 optimal weight: 0.9990 chunk 828 optimal weight: 0.8980 chunk 683 optimal weight: 1.9990 chunk 760 optimal weight: 1.9990 chunk 261 optimal weight: 0.7980 chunk 615 optimal weight: 0.6980 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 88 GLN A 90 GLN ** A 430 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 79 ASN b 168 GLN ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 282 ASN B 84 GLN B 112 GLN B 142 ASN B 296 GLN d 18 GLN d 62 HIS d 238 GLN d 289 GLN d 298 ASN e 35 GLN ** e 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 98 ASN e 466 GLN e 502 GLN e 520 ASN E 93 GLN E 303 GLN E 338 ASN ** E 353 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 85 GLN g 325 ASN g 455 ASN g 465 ASN ** g 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 530 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 138 GLN G 307 HIS ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 291 ASN h 305 GLN H 232 GLN H 291 ASN q 92 GLN q 245 HIS ** q 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 446 GLN Q 129 GLN ** Q 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 268 HIS Q 283 GLN Q 311 HIS Q 391 GLN z 69 GLN z 152 GLN z 410 ASN Z 104 GLN Z 217 HIS Z 237 ASN Z 329 GLN Z 337 GLN ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 356 GLN Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7080 moved from start: 0.5287 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 66226 Z= 0.200 Angle : 0.615 12.883 89403 Z= 0.301 Chirality : 0.043 0.218 10679 Planarity : 0.004 0.056 11436 Dihedral : 7.113 149.702 9162 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 9.22 Ramachandran Plot: Outliers : 0.15 % Allowed : 2.72 % Favored : 97.13 % Rotamer: Outliers : 5.25 % Allowed : 18.55 % Favored : 76.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.66 (0.08), residues: 8456 helix: -0.21 (0.08), residues: 4111 sheet: 0.25 (0.16), residues: 935 loop : -0.75 (0.10), residues: 3410 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP G 269 HIS 0.007 0.001 HIS Z 192 PHE 0.024 0.001 PHE H 177 TYR 0.015 0.001 TYR G 252 ARG 0.013 0.001 ARG A 274 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16912 Ramachandran restraints generated. 8456 Oldfield, 0 Emsley, 8456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16912 Ramachandran restraints generated. 8456 Oldfield, 0 Emsley, 8456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2020 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 1643 time to evaluate : 6.007 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 18 GLU cc_start: 0.7354 (tt0) cc_final: 0.6954 (pm20) REVERT: a 23 ASP cc_start: 0.6592 (m-30) cc_final: 0.6385 (t0) REVERT: a 51 LYS cc_start: 0.7741 (mtpp) cc_final: 0.6606 (mttp) REVERT: a 63 THR cc_start: 0.7707 (m) cc_final: 0.7407 (p) REVERT: a 81 LYS cc_start: 0.7314 (mttt) cc_final: 0.6660 (mmtm) REVERT: a 107 GLU cc_start: 0.7192 (tp30) cc_final: 0.6936 (tp30) REVERT: a 110 LYS cc_start: 0.7568 (tttt) cc_final: 0.7148 (ttpp) REVERT: a 161 LYS cc_start: 0.7253 (mttt) cc_final: 0.6914 (mttm) REVERT: a 164 MET cc_start: 0.7751 (mmt) cc_final: 0.6730 (mmt) REVERT: a 188 LYS cc_start: 0.8563 (ptmm) cc_final: 0.8260 (ptmm) REVERT: a 211 LYS cc_start: 0.6978 (mttt) cc_final: 0.6615 (mtpp) REVERT: a 215 GLU cc_start: 0.7135 (mt-10) cc_final: 0.6759 (mt-10) REVERT: a 248 ASP cc_start: 0.7511 (m-30) cc_final: 0.7207 (t0) REVERT: a 261 GLN cc_start: 0.6425 (pt0) cc_final: 0.5865 (pm20) REVERT: a 269 GLN cc_start: 0.7213 (OUTLIER) cc_final: 0.6812 (mt0) REVERT: a 300 LYS cc_start: 0.7234 (mmtt) cc_final: 0.6828 (mmtt) REVERT: a 322 LYS cc_start: 0.7710 (mmmt) cc_final: 0.7325 (mmpt) REVERT: a 354 TYR cc_start: 0.7903 (m-80) cc_final: 0.7544 (m-80) REVERT: a 375 LYS cc_start: 0.7633 (OUTLIER) cc_final: 0.7333 (mppt) REVERT: a 445 GLN cc_start: 0.7959 (tt0) cc_final: 0.7471 (tt0) REVERT: a 476 LYS cc_start: 0.8243 (mmmt) cc_final: 0.7113 (mmmt) REVERT: a 479 SER cc_start: 0.7885 (m) cc_final: 0.7658 (m) REVERT: a 480 TYR cc_start: 0.7880 (m-80) cc_final: 0.6848 (m-80) REVERT: a 508 LYS cc_start: 0.7849 (pttp) cc_final: 0.7559 (pttp) REVERT: A 41 LYS cc_start: 0.7838 (mttt) cc_final: 0.7238 (mtpt) REVERT: A 51 LYS cc_start: 0.7983 (mtpt) cc_final: 0.7221 (mptp) REVERT: A 72 LEU cc_start: 0.7230 (mt) cc_final: 0.6845 (mp) REVERT: A 85 GLU cc_start: 0.6586 (mt-10) cc_final: 0.6091 (mm-30) REVERT: A 188 LYS cc_start: 0.8068 (tttt) cc_final: 0.7686 (tmmt) REVERT: A 201 LYS cc_start: 0.6886 (mttt) cc_final: 0.6460 (mtmt) REVERT: A 209 HIS cc_start: 0.7865 (OUTLIER) cc_final: 0.7564 (p-80) REVERT: A 211 LYS cc_start: 0.7624 (mttp) cc_final: 0.6986 (mttm) REVERT: A 215 GLU cc_start: 0.6970 (mt-10) cc_final: 0.6652 (mp0) REVERT: A 225 ASN cc_start: 0.7293 (t0) cc_final: 0.6797 (p0) REVERT: A 235 LYS cc_start: 0.7671 (mttt) cc_final: 0.7355 (mmtm) REVERT: A 286 LYS cc_start: 0.7405 (tttm) cc_final: 0.7017 (ttpt) REVERT: A 287 LYS cc_start: 0.7629 (OUTLIER) cc_final: 0.7384 (ptpt) REVERT: A 304 ASP cc_start: 0.6981 (m-30) cc_final: 0.6242 (t0) REVERT: A 322 LYS cc_start: 0.7587 (mppt) cc_final: 0.7094 (mppt) REVERT: A 343 ASN cc_start: 0.7485 (t0) cc_final: 0.6985 (t0) REVERT: A 365 LYS cc_start: 0.8255 (ttpp) cc_final: 0.7937 (tttm) REVERT: A 369 ASP cc_start: 0.6956 (m-30) cc_final: 0.6704 (m-30) REVERT: A 397 GLU cc_start: 0.7082 (tt0) cc_final: 0.6721 (tp30) REVERT: A 435 ASN cc_start: 0.7812 (m-40) cc_final: 0.7376 (m-40) REVERT: A 506 ARG cc_start: 0.7831 (mtm-85) cc_final: 0.7423 (mtm-85) REVERT: A 508 LYS cc_start: 0.7617 (mttt) cc_final: 0.7212 (mptt) REVERT: A 519 GLU cc_start: 0.7135 (tt0) cc_final: 0.6752 (mt-10) REVERT: A 521 THR cc_start: 0.8698 (t) cc_final: 0.8492 (m) REVERT: A 542 ASP cc_start: 0.7335 (t0) cc_final: 0.7083 (t0) REVERT: A 544 MET cc_start: 0.7704 (OUTLIER) cc_final: 0.7446 (tmm) REVERT: b 12 GLU cc_start: 0.7092 (OUTLIER) cc_final: 0.6844 (tt0) REVERT: b 13 GLU cc_start: 0.7366 (mt-10) cc_final: 0.6634 (mp0) REVERT: b 34 LYS cc_start: 0.7857 (tttt) cc_final: 0.7596 (ttmt) REVERT: b 43 ASP cc_start: 0.7304 (m-30) cc_final: 0.6896 (m-30) REVERT: b 65 LYS cc_start: 0.7947 (mttt) cc_final: 0.7520 (mtmm) REVERT: b 99 SER cc_start: 0.8020 (t) cc_final: 0.7762 (m) REVERT: b 122 GLU cc_start: 0.7174 (mt-10) cc_final: 0.6936 (mt-10) REVERT: b 175 GLU cc_start: 0.7074 (mm-30) cc_final: 0.6737 (tp30) REVERT: b 217 LYS cc_start: 0.7844 (ptmt) cc_final: 0.7301 (ptmm) REVERT: b 228 ASN cc_start: 0.7610 (m-40) cc_final: 0.6967 (m-40) REVERT: b 265 GLU cc_start: 0.7463 (tm-30) cc_final: 0.7164 (tt0) REVERT: b 270 LYS cc_start: 0.7317 (tttt) cc_final: 0.6946 (ttpt) REVERT: b 295 GLU cc_start: 0.7411 (tp30) cc_final: 0.7161 (tt0) REVERT: b 351 GLN cc_start: 0.7856 (pm20) cc_final: 0.7610 (pm20) REVERT: b 355 LYS cc_start: 0.7744 (tttt) cc_final: 0.7068 (tptp) REVERT: b 363 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7544 (mm-30) REVERT: b 431 GLU cc_start: 0.7033 (mt-10) cc_final: 0.6649 (mm-30) REVERT: b 446 ASP cc_start: 0.7213 (m-30) cc_final: 0.6756 (m-30) REVERT: b 454 GLU cc_start: 0.7604 (mm-30) cc_final: 0.7350 (mm-30) REVERT: b 458 LYS cc_start: 0.7991 (mttt) cc_final: 0.7587 (mmmm) REVERT: b 473 ASP cc_start: 0.7453 (t0) cc_final: 0.6652 (t0) REVERT: b 476 ASN cc_start: 0.7783 (m-40) cc_final: 0.7102 (m110) REVERT: b 489 GLU cc_start: 0.6492 (mt-10) cc_final: 0.5934 (tp30) REVERT: B 4 GLN cc_start: 0.7088 (OUTLIER) cc_final: 0.6859 (tt0) REVERT: B 9 GLN cc_start: 0.8228 (mt0) cc_final: 0.7545 (mt0) REVERT: B 14 ARG cc_start: 0.5958 (ttp80) cc_final: 0.5596 (ttp80) REVERT: B 40 LYS cc_start: 0.8806 (mmtt) cc_final: 0.8129 (mmmm) REVERT: B 54 CYS cc_start: 0.6942 (p) cc_final: 0.6612 (p) REVERT: B 65 LYS cc_start: 0.7827 (mtmt) cc_final: 0.7267 (mmmt) REVERT: B 82 LYS cc_start: 0.7434 (tttm) cc_final: 0.6630 (ttpt) REVERT: B 86 ASP cc_start: 0.6816 (m-30) cc_final: 0.6417 (m-30) REVERT: B 107 GLU cc_start: 0.7329 (tt0) cc_final: 0.7033 (tt0) REVERT: B 122 GLU cc_start: 0.7267 (tt0) cc_final: 0.6924 (pt0) REVERT: B 145 ASP cc_start: 0.6244 (t0) cc_final: 0.6021 (m-30) REVERT: B 146 LYS cc_start: 0.8201 (tptp) cc_final: 0.7850 (tptp) REVERT: B 147 THR cc_start: 0.8246 (m) cc_final: 0.8013 (t) REVERT: B 148 MET cc_start: 0.7738 (mtp) cc_final: 0.7491 (mtp) REVERT: B 191 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7668 (mm-30) REVERT: B 230 LYS cc_start: 0.6443 (mppt) cc_final: 0.6034 (mmpt) REVERT: B 263 LYS cc_start: 0.7169 (tttt) cc_final: 0.6906 (tmtt) REVERT: B 270 LYS cc_start: 0.7307 (tttt) cc_final: 0.6930 (ttpp) REVERT: B 339 GLU cc_start: 0.7393 (mt-10) cc_final: 0.7046 (mm-30) REVERT: B 347 MET cc_start: 0.8295 (OUTLIER) cc_final: 0.8045 (ttm) REVERT: B 355 LYS cc_start: 0.8015 (tttt) cc_final: 0.7163 (tptp) REVERT: B 360 LYS cc_start: 0.7707 (pttt) cc_final: 0.7462 (pttt) REVERT: B 396 LYS cc_start: 0.7740 (OUTLIER) cc_final: 0.7366 (mtmt) REVERT: B 426 LYS cc_start: 0.7802 (mtpp) cc_final: 0.7486 (mtpm) REVERT: B 458 LYS cc_start: 0.8472 (mttt) cc_final: 0.8167 (mttp) REVERT: B 461 SER cc_start: 0.8372 (m) cc_final: 0.8093 (p) REVERT: B 473 ASP cc_start: 0.8016 (t0) cc_final: 0.7555 (t0) REVERT: d 22 LYS cc_start: 0.7142 (mttt) cc_final: 0.6681 (mtpt) REVERT: d 26 ILE cc_start: 0.7615 (OUTLIER) cc_final: 0.7329 (mp) REVERT: d 30 SER cc_start: 0.8330 (m) cc_final: 0.8082 (p) REVERT: d 33 ASP cc_start: 0.6716 (m-30) cc_final: 0.6437 (m-30) REVERT: d 37 THR cc_start: 0.8854 (t) cc_final: 0.8536 (m) REVERT: d 49 LYS cc_start: 0.7744 (tttt) cc_final: 0.7201 (ttpp) REVERT: d 108 GLU cc_start: 0.7591 (tt0) cc_final: 0.7383 (tt0) REVERT: d 129 LYS cc_start: 0.7751 (tttt) cc_final: 0.6959 (ttpp) REVERT: d 131 SER cc_start: 0.7857 (t) cc_final: 0.7557 (m) REVERT: d 176 ASP cc_start: 0.7265 (m-30) cc_final: 0.7006 (t0) REVERT: d 188 ASN cc_start: 0.7739 (m-40) cc_final: 0.7324 (m-40) REVERT: d 231 LYS cc_start: 0.8016 (mmtt) cc_final: 0.7484 (mptt) REVERT: d 294 ARG cc_start: 0.6965 (OUTLIER) cc_final: 0.6486 (ttt180) REVERT: d 335 ASP cc_start: 0.7651 (t0) cc_final: 0.7291 (t70) REVERT: d 337 GLU cc_start: 0.8038 (mt-10) cc_final: 0.7834 (tt0) REVERT: d 346 SER cc_start: 0.7987 (t) cc_final: 0.7644 (m) REVERT: d 351 GLU cc_start: 0.7934 (pt0) cc_final: 0.7663 (pt0) REVERT: d 362 ARG cc_start: 0.7999 (OUTLIER) cc_final: 0.7620 (mpp80) REVERT: d 384 ASN cc_start: 0.6785 (t0) cc_final: 0.6469 (t0) REVERT: d 432 MET cc_start: 0.6272 (mtp) cc_final: 0.5711 (mmp) REVERT: d 456 GLU cc_start: 0.7271 (mm-30) cc_final: 0.7012 (mm-30) REVERT: d 464 LYS cc_start: 0.7956 (mttt) cc_final: 0.7418 (mtmt) REVERT: d 509 THR cc_start: 0.7470 (m) cc_final: 0.7043 (p) REVERT: d 516 LYS cc_start: 0.8305 (ttpt) cc_final: 0.7719 (ttmm) REVERT: D 30 SER cc_start: 0.8450 (m) cc_final: 0.8176 (p) REVERT: D 36 ARG cc_start: 0.7491 (ptp90) cc_final: 0.7154 (ptp90) REVERT: D 46 LYS cc_start: 0.8090 (OUTLIER) cc_final: 0.7784 (mptp) REVERT: D 66 LYS cc_start: 0.7793 (tttt) cc_final: 0.7182 (ttmt) REVERT: D 76 ARG cc_start: 0.6989 (OUTLIER) cc_final: 0.6149 (ttp80) REVERT: D 161 LYS cc_start: 0.7520 (OUTLIER) cc_final: 0.6991 (mmtm) REVERT: D 229 LYS cc_start: 0.7182 (OUTLIER) cc_final: 0.6950 (mmtm) REVERT: D 231 LYS cc_start: 0.8306 (mttt) cc_final: 0.7931 (mptt) REVERT: D 245 LYS cc_start: 0.8097 (tttt) cc_final: 0.7676 (tmtt) REVERT: D 249 GLU cc_start: 0.7811 (tm-30) cc_final: 0.7549 (tm-30) REVERT: D 279 LYS cc_start: 0.7807 (tptt) cc_final: 0.7130 (tmmm) REVERT: D 309 ASN cc_start: 0.8081 (m-40) cc_final: 0.7395 (m-40) REVERT: D 317 GLU cc_start: 0.6443 (tt0) cc_final: 0.5899 (tm-30) REVERT: D 322 GLU cc_start: 0.7176 (tt0) cc_final: 0.6907 (pm20) REVERT: D 331 LYS cc_start: 0.7944 (mttt) cc_final: 0.7269 (mmpt) REVERT: D 340 THR cc_start: 0.8250 (OUTLIER) cc_final: 0.7884 (p) REVERT: D 348 ASP cc_start: 0.7133 (m-30) cc_final: 0.6764 (m-30) REVERT: D 351 GLU cc_start: 0.7324 (tt0) cc_final: 0.6997 (tt0) REVERT: D 367 ARG cc_start: 0.7778 (OUTLIER) cc_final: 0.7540 (ptp-110) REVERT: D 418 GLU cc_start: 0.7057 (mp0) cc_final: 0.6845 (mm-30) REVERT: D 464 LYS cc_start: 0.8349 (mttt) cc_final: 0.7906 (tmtt) REVERT: D 472 LYS cc_start: 0.7780 (mmtt) cc_final: 0.7440 (mtpt) REVERT: D 509 THR cc_start: 0.7813 (m) cc_final: 0.7500 (p) REVERT: D 516 LYS cc_start: 0.7971 (tttp) cc_final: 0.7563 (ttmt) REVERT: D 520 ARG cc_start: 0.7348 (mtp85) cc_final: 0.6990 (mtp85) REVERT: e 38 LYS cc_start: 0.7672 (OUTLIER) cc_final: 0.7140 (ptpt) REVERT: e 39 LYS cc_start: 0.7832 (mttt) cc_final: 0.6999 (mptt) REVERT: e 47 LYS cc_start: 0.7397 (mptm) cc_final: 0.6820 (mmpt) REVERT: e 145 LYS cc_start: 0.7981 (mttt) cc_final: 0.7615 (mtmm) REVERT: e 160 LYS cc_start: 0.7949 (tptt) cc_final: 0.7702 (tppp) REVERT: e 195 LYS cc_start: 0.6835 (OUTLIER) cc_final: 0.6448 (mtpp) REVERT: e 225 LYS cc_start: 0.7886 (tppt) cc_final: 0.7380 (mptp) REVERT: e 229 ARG cc_start: 0.8263 (OUTLIER) cc_final: 0.7731 (tpt90) REVERT: e 238 LYS cc_start: 0.8499 (OUTLIER) cc_final: 0.7952 (pmtt) REVERT: e 256 LYS cc_start: 0.7535 (mptt) cc_final: 0.7241 (mmtt) REVERT: e 268 LYS cc_start: 0.6937 (mmtt) cc_final: 0.6305 (mttt) REVERT: e 277 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7231 (tm-30) REVERT: e 280 LYS cc_start: 0.8135 (pttm) cc_final: 0.7898 (ptmt) REVERT: e 286 LYS cc_start: 0.7460 (mttp) cc_final: 0.7088 (mppt) REVERT: e 297 LYS cc_start: 0.7346 (tttt) cc_final: 0.6752 (mtmt) REVERT: e 311 ASP cc_start: 0.7340 (m-30) cc_final: 0.6961 (m-30) REVERT: e 315 LYS cc_start: 0.8369 (mmtt) cc_final: 0.8031 (mmtt) REVERT: e 327 PHE cc_start: 0.8007 (m-80) cc_final: 0.7415 (m-80) REVERT: e 344 ARG cc_start: 0.8067 (ptt180) cc_final: 0.7702 (ptt180) REVERT: e 350 GLU cc_start: 0.7321 (mm-30) cc_final: 0.6792 (mp0) REVERT: e 371 LYS cc_start: 0.7527 (OUTLIER) cc_final: 0.7313 (OUTLIER) REVERT: e 373 LYS cc_start: 0.8442 (mttm) cc_final: 0.7892 (mtpp) REVERT: e 402 LYS cc_start: 0.8229 (mttt) cc_final: 0.7881 (mttt) REVERT: e 481 MET cc_start: 0.7588 (mtm) cc_final: 0.7332 (mtp) REVERT: e 535 LYS cc_start: 0.7653 (OUTLIER) cc_final: 0.7367 (ttpp) REVERT: E 39 LYS cc_start: 0.7688 (mttm) cc_final: 0.7168 (mmmt) REVERT: E 41 GLN cc_start: 0.8083 (mt0) cc_final: 0.7741 (mt0) REVERT: E 71 ASP cc_start: 0.7380 (m-30) cc_final: 0.6999 (m-30) REVERT: E 73 ILE cc_start: 0.8690 (mt) cc_final: 0.8335 (mt) REVERT: E 151 ASP cc_start: 0.7049 (m-30) cc_final: 0.6638 (m-30) REVERT: E 182 ARG cc_start: 0.7477 (OUTLIER) cc_final: 0.7241 (mtt-85) REVERT: E 206 GLU cc_start: 0.6719 (mm-30) cc_final: 0.6436 (mm-30) REVERT: E 222 ASP cc_start: 0.7762 (OUTLIER) cc_final: 0.7399 (t0) REVERT: E 269 LEU cc_start: 0.8019 (tt) cc_final: 0.7702 (tp) REVERT: E 311 ASP cc_start: 0.7555 (m-30) cc_final: 0.7276 (t0) REVERT: E 371 LYS cc_start: 0.8484 (mppt) cc_final: 0.8237 (mmmt) REVERT: E 373 LYS cc_start: 0.8171 (ptpp) cc_final: 0.7843 (ptmt) REVERT: E 415 ILE cc_start: 0.7567 (mm) cc_final: 0.7298 (mt) REVERT: E 547 MET cc_start: 0.8292 (ttp) cc_final: 0.7974 (ttm) REVERT: g 18 ARG cc_start: 0.7440 (tpp80) cc_final: 0.6470 (mmt90) REVERT: g 29 LYS cc_start: 0.7290 (mtpt) cc_final: 0.6874 (mmmt) REVERT: g 102 GLU cc_start: 0.6985 (tp30) cc_final: 0.6475 (tp30) REVERT: g 106 GLN cc_start: 0.7916 (OUTLIER) cc_final: 0.7546 (mm-40) REVERT: g 113 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7307 (mp0) REVERT: g 115 ASN cc_start: 0.7502 (t0) cc_final: 0.6880 (t0) REVERT: g 123 GLN cc_start: 0.6958 (mt0) cc_final: 0.6602 (mm110) REVERT: g 134 GLU cc_start: 0.7506 (tp30) cc_final: 0.7258 (tp30) REVERT: g 137 LYS cc_start: 0.8350 (tttt) cc_final: 0.7870 (ttpt) REVERT: g 208 LYS cc_start: 0.7661 (mtmm) cc_final: 0.7448 (mtmt) REVERT: g 227 LYS cc_start: 0.7637 (OUTLIER) cc_final: 0.7419 (mtpp) REVERT: g 234 MET cc_start: 0.8216 (mtt) cc_final: 0.7725 (mtt) REVERT: g 236 ARG cc_start: 0.7574 (mmt90) cc_final: 0.7255 (mpt-90) REVERT: g 251 GLU cc_start: 0.7316 (mt-10) cc_final: 0.6959 (mt-10) REVERT: g 253 LYS cc_start: 0.7348 (ptpt) cc_final: 0.6913 (ptpp) REVERT: g 260 ASN cc_start: 0.7318 (m-40) cc_final: 0.6726 (t0) REVERT: g 261 ILE cc_start: 0.7843 (mt) cc_final: 0.7511 (mm) REVERT: g 264 GLU cc_start: 0.7672 (tt0) cc_final: 0.7319 (tm-30) REVERT: g 265 LYS cc_start: 0.8525 (mttt) cc_final: 0.7911 (mtmt) REVERT: g 278 GLU cc_start: 0.7116 (pt0) cc_final: 0.6874 (pt0) REVERT: g 299 LYS cc_start: 0.7646 (mmtt) cc_final: 0.7222 (mmtp) REVERT: g 356 LYS cc_start: 0.6740 (tttt) cc_final: 0.6412 (pttp) REVERT: g 358 GLU cc_start: 0.6565 (tt0) cc_final: 0.6208 (tt0) REVERT: g 458 ASP cc_start: 0.6742 (m-30) cc_final: 0.6077 (t0) REVERT: g 499 GLN cc_start: 0.8208 (OUTLIER) cc_final: 0.7498 (pt0) REVERT: g 553 ASP cc_start: 0.6325 (m-30) cc_final: 0.5993 (m-30) REVERT: g 566 LYS cc_start: 0.7885 (mmtt) cc_final: 0.7601 (mmmt) REVERT: g 575 GLU cc_start: 0.7633 (mm-30) cc_final: 0.7273 (mm-30) REVERT: g 588 SER cc_start: 0.6979 (p) cc_final: 0.6733 (m) REVERT: G 88 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7345 (tm-30) REVERT: G 102 GLU cc_start: 0.6501 (mm-30) cc_final: 0.6261 (tp30) REVERT: G 106 GLN cc_start: 0.7312 (tp-100) cc_final: 0.7107 (tp-100) REVERT: G 127 LYS cc_start: 0.7870 (mttt) cc_final: 0.7564 (mtmm) REVERT: G 134 GLU cc_start: 0.7123 (tp30) cc_final: 0.6774 (tm-30) REVERT: G 221 LYS cc_start: 0.7322 (OUTLIER) cc_final: 0.6992 (mtmt) REVERT: G 230 VAL cc_start: 0.6760 (t) cc_final: 0.6537 (t) REVERT: G 234 MET cc_start: 0.7698 (OUTLIER) cc_final: 0.6874 (mtt) REVERT: G 253 LYS cc_start: 0.7627 (mmtt) cc_final: 0.6966 (mmmt) REVERT: G 299 LYS cc_start: 0.7910 (mmtm) cc_final: 0.7312 (mmtp) REVERT: G 311 LYS cc_start: 0.8141 (mmmt) cc_final: 0.7740 (mmmt) REVERT: G 321 LYS cc_start: 0.7638 (mtmt) cc_final: 0.7406 (mtmt) REVERT: G 345 GLU cc_start: 0.7751 (pm20) cc_final: 0.7545 (mp0) REVERT: G 435 LYS cc_start: 0.7552 (mttt) cc_final: 0.6740 (mmmt) REVERT: G 486 LYS cc_start: 0.7401 (mmtt) cc_final: 0.7109 (mmmm) REVERT: G 499 GLN cc_start: 0.7678 (pt0) cc_final: 0.7392 (pp30) REVERT: G 526 ARG cc_start: 0.7281 (mtp180) cc_final: 0.7081 (ptt180) REVERT: G 534 LYS cc_start: 0.7597 (tptt) cc_final: 0.7375 (tptt) REVERT: G 554 MET cc_start: 0.8235 (OUTLIER) cc_final: 0.7362 (mpt) REVERT: G 571 LYS cc_start: 0.7261 (mttt) cc_final: 0.6962 (mtmm) REVERT: G 585 ASP cc_start: 0.5847 (m-30) cc_final: 0.5594 (m-30) REVERT: h 6 GLN cc_start: 0.5615 (OUTLIER) cc_final: 0.5226 (pm20) REVERT: h 10 ILE cc_start: 0.6567 (OUTLIER) cc_final: 0.5875 (tt) REVERT: h 28 SER cc_start: 0.7739 (m) cc_final: 0.7423 (p) REVERT: h 59 LYS cc_start: 0.8077 (tptt) cc_final: 0.7695 (tptt) REVERT: h 71 LYS cc_start: 0.7880 (mmmt) cc_final: 0.7368 (ptmm) REVERT: h 107 GLU cc_start: 0.7089 (tp30) cc_final: 0.6256 (tp30) REVERT: h 110 LYS cc_start: 0.7572 (tttt) cc_final: 0.6978 (ttpp) REVERT: h 113 LYS cc_start: 0.7715 (mtmm) cc_final: 0.7508 (mtpm) REVERT: h 120 ILE cc_start: 0.7579 (mt) cc_final: 0.7308 (mp) REVERT: h 127 LYS cc_start: 0.8058 (tttt) cc_final: 0.7815 (ttpp) REVERT: h 138 GLU cc_start: 0.7217 (OUTLIER) cc_final: 0.7003 (mp0) REVERT: h 170 LEU cc_start: 0.8482 (mt) cc_final: 0.8144 (mt) REVERT: h 191 ARG cc_start: 0.8073 (tpp80) cc_final: 0.7731 (tpp80) REVERT: h 240 LYS cc_start: 0.7699 (mmtt) cc_final: 0.6935 (mmmt) REVERT: h 280 GLU cc_start: 0.7109 (tt0) cc_final: 0.6632 (tm-30) REVERT: h 281 LYS cc_start: 0.7617 (mttt) cc_final: 0.6962 (mmtp) REVERT: h 291 ASN cc_start: 0.8176 (m110) cc_final: 0.7786 (m110) REVERT: h 355 MET cc_start: 0.7499 (ptp) cc_final: 0.7273 (ptm) REVERT: h 390 GLU cc_start: 0.7225 (tt0) cc_final: 0.6948 (tt0) REVERT: h 398 MET cc_start: 0.7570 (mmm) cc_final: 0.7035 (mmp) REVERT: h 407 LYS cc_start: 0.8512 (mttt) cc_final: 0.8080 (ptmt) REVERT: h 479 TYR cc_start: 0.8098 (OUTLIER) cc_final: 0.6613 (t80) REVERT: h 501 LEU cc_start: 0.7958 (OUTLIER) cc_final: 0.7710 (mt) REVERT: H 81 LYS cc_start: 0.7010 (mtpt) cc_final: 0.6655 (OUTLIER) REVERT: H 91 ASP cc_start: 0.7917 (t70) cc_final: 0.7692 (t0) REVERT: H 110 LYS cc_start: 0.7052 (tttt) cc_final: 0.6724 (ttpp) REVERT: H 111 GLU cc_start: 0.7064 (mm-30) cc_final: 0.6809 (mm-30) REVERT: H 138 GLU cc_start: 0.7031 (mt-10) cc_final: 0.6751 (pt0) REVERT: H 202 LYS cc_start: 0.8078 (mmtt) cc_final: 0.7822 (mmmt) REVERT: H 240 LYS cc_start: 0.6563 (mttt) cc_final: 0.6250 (mtpp) REVERT: H 247 GLU cc_start: 0.8188 (tt0) cc_final: 0.7695 (tt0) REVERT: H 280 GLU cc_start: 0.7374 (tp30) cc_final: 0.7094 (tm-30) REVERT: H 298 PRO cc_start: 0.8669 (Cg_exo) cc_final: 0.8383 (Cg_endo) REVERT: H 353 GLU cc_start: 0.6997 (tt0) cc_final: 0.6584 (tp30) REVERT: H 356 GLN cc_start: 0.8108 (OUTLIER) cc_final: 0.7907 (tp40) REVERT: H 407 LYS cc_start: 0.7901 (mttt) cc_final: 0.7401 (mmtt) REVERT: H 408 LEU cc_start: 0.7348 (mt) cc_final: 0.7078 (mm) REVERT: H 444 LYS cc_start: 0.8015 (pttp) cc_final: 0.7531 (pttp) REVERT: H 467 LYS cc_start: 0.8105 (mttt) cc_final: 0.7675 (mppt) REVERT: H 498 GLU cc_start: 0.7697 (tt0) cc_final: 0.7284 (tt0) REVERT: H 521 ASP cc_start: 0.8094 (p0) cc_final: 0.7808 (p0) REVERT: q 7 GLN cc_start: 0.7170 (tt0) cc_final: 0.6761 (tp40) REVERT: q 10 ASN cc_start: 0.7453 (m-40) cc_final: 0.7236 (m-40) REVERT: q 61 LYS cc_start: 0.8167 (tttt) cc_final: 0.7767 (tmmt) REVERT: q 116 LYS cc_start: 0.7223 (tttt) cc_final: 0.6910 (tttp) REVERT: q 136 LYS cc_start: 0.7105 (mttt) cc_final: 0.6686 (mtmm) REVERT: q 140 LYS cc_start: 0.7514 (mttt) cc_final: 0.6988 (mmtm) REVERT: q 153 LYS cc_start: 0.7973 (mtmt) cc_final: 0.7165 (mmmt) REVERT: q 156 LYS cc_start: 0.7195 (OUTLIER) cc_final: 0.6783 (tttt) REVERT: q 172 TYR cc_start: 0.8286 (t80) cc_final: 0.8057 (t80) REVERT: q 246 LYS cc_start: 0.7921 (mttt) cc_final: 0.7152 (mppt) REVERT: q 281 GLU cc_start: 0.7216 (mm-30) cc_final: 0.6846 (mt-10) REVERT: q 282 LYS cc_start: 0.7821 (mttt) cc_final: 0.7580 (mptt) REVERT: q 283 GLN cc_start: 0.7252 (OUTLIER) cc_final: 0.6495 (tm-30) REVERT: q 287 MET cc_start: 0.7732 (ptp) cc_final: 0.7439 (ptp) REVERT: q 312 TYR cc_start: 0.8043 (m-80) cc_final: 0.7686 (m-80) REVERT: q 339 THR cc_start: 0.8411 (m) cc_final: 0.8091 (p) REVERT: q 343 ARG cc_start: 0.7373 (mmm-85) cc_final: 0.7096 (mmm-85) REVERT: q 354 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8116 (mm) REVERT: q 409 LYS cc_start: 0.8149 (tttt) cc_final: 0.7461 (tptp) REVERT: q 457 GLU cc_start: 0.7378 (mt-10) cc_final: 0.6975 (mt-10) REVERT: q 470 ASP cc_start: 0.7455 (p0) cc_final: 0.7190 (p0) REVERT: q 543 GLN cc_start: 0.8264 (tt0) cc_final: 0.7984 (tt0) REVERT: q 548 LYS cc_start: 0.7851 (tttt) cc_final: 0.6964 (ttpp) REVERT: Q 30 LYS cc_start: 0.7735 (mttt) cc_final: 0.7334 (mmtm) REVERT: Q 41 MET cc_start: 0.8023 (ttp) cc_final: 0.7726 (ttp) REVERT: Q 61 LYS cc_start: 0.7906 (tttt) cc_final: 0.7206 (ttmm) REVERT: Q 73 ARG cc_start: 0.7253 (mtm-85) cc_final: 0.7022 (mtm-85) REVERT: Q 90 GLU cc_start: 0.7591 (tp30) cc_final: 0.7172 (mm-30) REVERT: Q 115 GLU cc_start: 0.7441 (tt0) cc_final: 0.7177 (tt0) REVERT: Q 136 LYS cc_start: 0.7567 (mttt) cc_final: 0.7195 (mtpp) REVERT: Q 140 LYS cc_start: 0.7842 (mttt) cc_final: 0.7461 (mmtt) REVERT: Q 161 LYS cc_start: 0.8509 (mttt) cc_final: 0.8289 (mttt) REVERT: Q 164 LYS cc_start: 0.7909 (ttpp) cc_final: 0.7368 (tmmm) REVERT: Q 246 LYS cc_start: 0.7452 (mttt) cc_final: 0.6696 (mmtt) REVERT: Q 255 ASP cc_start: 0.7480 (t0) cc_final: 0.6871 (p0) REVERT: Q 299 ILE cc_start: 0.7863 (mt) cc_final: 0.7562 (mp) REVERT: Q 315 ARG cc_start: 0.7902 (OUTLIER) cc_final: 0.7678 (mpt-90) REVERT: Q 350 GLU cc_start: 0.7573 (mt-10) cc_final: 0.7224 (tt0) REVERT: Q 359 LYS cc_start: 0.6696 (mttt) cc_final: 0.6345 (ptpt) REVERT: Q 380 ARG cc_start: 0.7079 (OUTLIER) cc_final: 0.6289 (ptp-110) REVERT: Q 409 LYS cc_start: 0.7452 (tttt) cc_final: 0.7030 (tptp) REVERT: Q 418 LYS cc_start: 0.7894 (mmtt) cc_final: 0.7583 (mmmt) REVERT: Q 437 TYR cc_start: 0.8436 (t80) cc_final: 0.8119 (t80) REVERT: Q 450 LYS cc_start: 0.7339 (ttmm) cc_final: 0.7105 (ttmm) REVERT: Q 457 GLU cc_start: 0.6888 (mt-10) cc_final: 0.6385 (mt-10) REVERT: Q 507 GLU cc_start: 0.4653 (tt0) cc_final: 0.4450 (tt0) REVERT: Q 542 ASP cc_start: 0.7076 (m-30) cc_final: 0.6736 (t0) REVERT: z 9 LYS cc_start: 0.7977 (mttt) cc_final: 0.7666 (mmmm) REVERT: z 60 LYS cc_start: 0.7897 (tptp) cc_final: 0.7315 (tppt) REVERT: z 64 THR cc_start: 0.8508 (m) cc_final: 0.8190 (p) REVERT: z 127 LYS cc_start: 0.7659 (mttt) cc_final: 0.7442 (mtmm) REVERT: z 193 MET cc_start: 0.6978 (mmp) cc_final: 0.6619 (mmp) REVERT: z 205 LYS cc_start: 0.8126 (mttt) cc_final: 0.7757 (mmtt) REVERT: z 234 LEU cc_start: 0.7692 (tp) cc_final: 0.7326 (tp) REVERT: z 275 LYS cc_start: 0.7401 (mmpt) cc_final: 0.6956 (mmtm) REVERT: z 283 GLU cc_start: 0.7441 (OUTLIER) cc_final: 0.7023 (mt-10) REVERT: z 298 GLN cc_start: 0.7215 (tt0) cc_final: 0.7010 (mt0) REVERT: z 321 LYS cc_start: 0.8306 (mttt) cc_final: 0.7491 (mtpp) REVERT: z 326 GLU cc_start: 0.6639 (tt0) cc_final: 0.6336 (tt0) REVERT: z 363 LYS cc_start: 0.6779 (OUTLIER) cc_final: 0.6425 (ptmm) REVERT: z 381 LYS cc_start: 0.7595 (mttm) cc_final: 0.7247 (mmtp) REVERT: z 396 ARG cc_start: 0.7473 (mtp-110) cc_final: 0.7226 (ttp80) REVERT: z 408 ASP cc_start: 0.7419 (OUTLIER) cc_final: 0.7192 (p0) REVERT: z 441 LYS cc_start: 0.7903 (OUTLIER) cc_final: 0.7675 (ptpp) REVERT: z 445 GLU cc_start: 0.6957 (tt0) cc_final: 0.6602 (tp30) REVERT: z 456 LYS cc_start: 0.7525 (mttt) cc_final: 0.7206 (mtpp) REVERT: z 534 LEU cc_start: 0.8386 (OUTLIER) cc_final: 0.7943 (mt) REVERT: Z 11 GLU cc_start: 0.7396 (mt-10) cc_final: 0.6578 (mp0) REVERT: Z 44 LYS cc_start: 0.8128 (mptp) cc_final: 0.7709 (mptp) REVERT: Z 67 GLN cc_start: 0.8067 (mm-40) cc_final: 0.7848 (mm110) REVERT: Z 100 GLU cc_start: 0.7396 (tp30) cc_final: 0.6914 (tp30) REVERT: Z 120 ASP cc_start: 0.7552 (m-30) cc_final: 0.7066 (m-30) REVERT: Z 131 LYS cc_start: 0.8104 (mttt) cc_final: 0.7594 (mtpp) REVERT: Z 176 ASP cc_start: 0.7058 (m-30) cc_final: 0.6695 (m-30) REVERT: Z 197 MET cc_start: 0.6390 (ttp) cc_final: 0.5936 (ttm) REVERT: Z 216 ASP cc_start: 0.7510 (m-30) cc_final: 0.7019 (m-30) REVERT: Z 261 LYS cc_start: 0.7704 (tppp) cc_final: 0.7236 (ttpp) REVERT: Z 271 ASP cc_start: 0.7136 (m-30) cc_final: 0.6287 (t70) REVERT: Z 276 LYS cc_start: 0.7284 (mmtt) cc_final: 0.6962 (mmmt) REVERT: Z 307 ASP cc_start: 0.8110 (m-30) cc_final: 0.7854 (m-30) REVERT: Z 335 GLU cc_start: 0.6436 (mt-10) cc_final: 0.6137 (mt-10) REVERT: Z 392 LYS cc_start: 0.7350 (tttt) cc_final: 0.7110 (mmtt) REVERT: Z 396 ARG cc_start: 0.7138 (ttt180) cc_final: 0.6915 (ttp-110) REVERT: Z 431 MET cc_start: 0.6981 (mmp) cc_final: 0.6718 (mpp) REVERT: Z 439 LYS cc_start: 0.7950 (mmtt) cc_final: 0.7654 (tttt) REVERT: Z 441 LYS cc_start: 0.7982 (ttpp) cc_final: 0.7365 (mtmt) REVERT: Z 445 GLU cc_start: 0.7238 (mt-10) cc_final: 0.6975 (mm-30) REVERT: Z 465 ASP cc_start: 0.7185 (t0) cc_final: 0.6661 (t0) REVERT: Z 468 ASP cc_start: 0.6992 (m-30) cc_final: 0.6681 (m-30) REVERT: Z 492 ASP cc_start: 0.7284 (t0) cc_final: 0.7081 (OUTLIER) REVERT: Z 495 ILE cc_start: 0.8361 (pt) cc_final: 0.8089 (tt) REVERT: Z 504 GLU cc_start: 0.8314 (mt-10) cc_final: 0.7986 (mt-10) outliers start: 377 outliers final: 130 residues processed: 1872 average time/residue: 1.4870 time to fit residues: 3620.6153 Evaluate side-chains 1658 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 1479 time to evaluate : 5.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 201 LYS Chi-restraints excluded: chain a residue 226 CYS Chi-restraints excluded: chain a residue 249 LEU Chi-restraints excluded: chain a residue 269 GLN Chi-restraints excluded: chain a residue 281 VAL Chi-restraints excluded: chain a residue 366 PHE Chi-restraints excluded: chain a residue 375 LYS Chi-restraints excluded: chain a residue 383 SER Chi-restraints excluded: chain a residue 391 ASN Chi-restraints excluded: chain A residue 174 ASP Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 217 LEU Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 287 LYS Chi-restraints excluded: chain A residue 300 LYS Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 544 MET Chi-restraints excluded: chain b residue 12 GLU Chi-restraints excluded: chain b residue 176 LEU Chi-restraints excluded: chain b residue 182 LEU Chi-restraints excluded: chain b residue 288 GLN Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain b residue 363 GLU Chi-restraints excluded: chain B residue 4 GLN Chi-restraints excluded: chain B residue 13 GLU Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 305 SER Chi-restraints excluded: chain B residue 311 PHE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 347 MET Chi-restraints excluded: chain B residue 396 LYS Chi-restraints excluded: chain B residue 421 ASN Chi-restraints excluded: chain d residue 26 ILE Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 294 ARG Chi-restraints excluded: chain d residue 320 GLU Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain D residue 46 LYS Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 76 ARG Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 161 LYS Chi-restraints excluded: chain D residue 168 SER Chi-restraints excluded: chain D residue 227 THR Chi-restraints excluded: chain D residue 229 LYS Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 353 ILE Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain e residue 34 ASP Chi-restraints excluded: chain e residue 38 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 195 LYS Chi-restraints excluded: chain e residue 229 ARG Chi-restraints excluded: chain e residue 238 LYS Chi-restraints excluded: chain e residue 250 SER Chi-restraints excluded: chain e residue 272 LEU Chi-restraints excluded: chain e residue 273 THR Chi-restraints excluded: chain e residue 277 GLU Chi-restraints excluded: chain e residue 300 THR Chi-restraints excluded: chain e residue 371 LYS Chi-restraints excluded: chain e residue 393 LEU Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 528 VAL Chi-restraints excluded: chain e residue 535 LYS Chi-restraints excluded: chain E residue 76 SER Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 181 LEU Chi-restraints excluded: chain E residue 182 ARG Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 343 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 106 GLN Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain g residue 227 LYS Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 298 GLU Chi-restraints excluded: chain g residue 310 LEU Chi-restraints excluded: chain g residue 451 GLU Chi-restraints excluded: chain g residue 456 LEU Chi-restraints excluded: chain g residue 471 SER Chi-restraints excluded: chain g residue 499 GLN Chi-restraints excluded: chain G residue 52 MET Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 138 GLN Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 221 LYS Chi-restraints excluded: chain G residue 234 MET Chi-restraints excluded: chain G residue 279 GLN Chi-restraints excluded: chain G residue 337 VAL Chi-restraints excluded: chain G residue 473 SER Chi-restraints excluded: chain G residue 479 THR Chi-restraints excluded: chain G residue 554 MET Chi-restraints excluded: chain G residue 576 SER Chi-restraints excluded: chain h residue 6 GLN Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 133 VAL Chi-restraints excluded: chain h residue 138 GLU Chi-restraints excluded: chain h residue 383 GLU Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 423 CYS Chi-restraints excluded: chain h residue 479 TYR Chi-restraints excluded: chain h residue 482 VAL Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain h residue 501 LEU Chi-restraints excluded: chain H residue 5 SER Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 181 MET Chi-restraints excluded: chain H residue 222 LYS Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 356 GLN Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 115 GLU Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain q residue 265 VAL Chi-restraints excluded: chain q residue 283 GLN Chi-restraints excluded: chain q residue 341 LEU Chi-restraints excluded: chain q residue 354 LEU Chi-restraints excluded: chain q residue 391 GLN Chi-restraints excluded: chain q residue 426 THR Chi-restraints excluded: chain q residue 432 SER Chi-restraints excluded: chain q residue 517 ILE Chi-restraints excluded: chain q residue 521 LEU Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain Q residue 13 LEU Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain Q residue 100 THR Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 171 LYS Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 224 LYS Chi-restraints excluded: chain Q residue 228 PHE Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 315 ARG Chi-restraints excluded: chain Q residue 354 LEU Chi-restraints excluded: chain Q residue 355 VAL Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 428 ILE Chi-restraints excluded: chain Q residue 471 VAL Chi-restraints excluded: chain Q residue 495 LEU Chi-restraints excluded: chain Q residue 517 ILE Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain z residue 236 LEU Chi-restraints excluded: chain z residue 274 LEU Chi-restraints excluded: chain z residue 283 GLU Chi-restraints excluded: chain z residue 344 SER Chi-restraints excluded: chain z residue 363 LYS Chi-restraints excluded: chain z residue 379 LEU Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 441 LYS Chi-restraints excluded: chain z residue 442 THR Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 530 CYS Chi-restraints excluded: chain z residue 534 LEU Chi-restraints excluded: chain Z residue 3 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain Z residue 190 ASP Chi-restraints excluded: chain Z residue 191 LEU Chi-restraints excluded: chain Z residue 240 LEU Chi-restraints excluded: chain Z residue 500 ASP Chi-restraints excluded: chain Z residue 530 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 757 optimal weight: 3.9990 chunk 576 optimal weight: 4.9990 chunk 398 optimal weight: 6.9990 chunk 84 optimal weight: 5.9990 chunk 366 optimal weight: 4.9990 chunk 514 optimal weight: 5.9990 chunk 769 optimal weight: 0.0870 chunk 814 optimal weight: 7.9990 chunk 402 optimal weight: 3.9990 chunk 729 optimal weight: 5.9990 chunk 219 optimal weight: 0.0570 overall best weight: 2.6282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Sorry: Reduce crashed with command 'molprobity.reduce -quiet -trim -'. Dumping stdin to file 'reduce_failure.pdb'. Return code: -15 Dumping stderr: