Starting phenix.real_space_refine on Wed Mar 13 02:18:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/03_2024/6ks6_0758_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/03_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_0758/03_2024/6ks6_0758.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/03_2024/6ks6_0758.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/03_2024/6ks6_0758_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ks6_0758/03_2024/6ks6_0758_updated.pdb" } 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 Residue "a ARG 327": "NH1" <-> "NH2" Residue "a ARG 388": "NH1" <-> "NH2" Residue "a ARG 400": "NH1" <-> "NH2" Residue "a ARG 498": "NH1" <-> "NH2" Residue "A ARG 92": "NH1" <-> "NH2" Residue "A ARG 274": "NH1" <-> "NH2" Residue "A ARG 331": "NH1" <-> "NH2" Residue "A ARG 494": "NH1" <-> "NH2" Residue "A ARG 495": "NH1" <-> "NH2" Residue "b ARG 483": "NH1" <-> "NH2" Residue "B ARG 104": "NH1" <-> "NH2" Residue "B ARG 382": "NH1" <-> "NH2" Residue "B ARG 438": "NH1" <-> "NH2" Residue "B ARG 516": "NH1" <-> "NH2" Residue "B ARG 520": "NH1" <-> "NH2" Residue "d ARG 408": "NH1" <-> "NH2" Residue "D ARG 36": "NH1" <-> "NH2" Residue "D ARG 76": "NH1" <-> "NH2" Residue "D TYR 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 268": "NH1" <-> "NH2" Residue "D ARG 294": "NH1" <-> "NH2" Residue "e ARG 55": "NH1" <-> "NH2" Residue "e ARG 216": "NH1" <-> "NH2" Residue "e ARG 546": "NH1" <-> "NH2" Residue "E ARG 199": "NH1" <-> "NH2" Residue "E ARG 431": "NH1" <-> "NH2" Residue "E ARG 438": "NH1" <-> "NH2" Residue "g ARG 205": "NH1" <-> "NH2" Residue "g ARG 242": "NH1" <-> "NH2" Residue "g ARG 291": "NH1" <-> "NH2" Residue "g ARG 319": "NH1" <-> "NH2" Residue "G ARG 83": "NH1" <-> "NH2" Residue "G ARG 183": "NH1" <-> "NH2" Residue "G ARG 202": "NH1" <-> "NH2" Residue "G ARG 318": "NH1" <-> "NH2" Residue "h ARG 451": "NH1" <-> "NH2" Residue "H ARG 260": "NH1" <-> "NH2" Residue "H ARG 283": "NH1" <-> "NH2" Residue "H ARG 310": "NH1" <-> "NH2" Residue "q ARG 315": "NH1" <-> "NH2" Residue "q ARG 330": "NH1" <-> "NH2" Residue "q ARG 433": "NH1" <-> "NH2" Residue "q ARG 440": "NH1" <-> "NH2" Residue "Q ARG 330": "NH1" <-> "NH2" Residue "Q ARG 334": "NH1" <-> "NH2" Residue "z ARG 15": "NH1" <-> "NH2" Residue "z ARG 107": "NH1" <-> "NH2" Residue "z ARG 227": "NH1" <-> "NH2" Residue "z ARG 400": "NH1" <-> "NH2" Residue "z ARG 427": "NH1" <-> "NH2" Residue "z ARG 535": "NH1" <-> "NH2" Residue "Z ARG 107": "NH1" <-> "NH2" Residue "Z ARG 322": "NH1" <-> "NH2" Residue "Z ARG 323": "NH1" <-> "NH2" Residue "Z ARG 327": "NH1" <-> "NH2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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: 26.27, per 1000 atoms: 0.40 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Atom "HETATM65274 O3A ADP g 601 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 20.36 Conformation dependent library (CDL) restraints added in 9.1 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... running ksdssp... Secondary structure from input PDB file: 305 helices and 90 sheets defined 48.4% alpha, 7.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.82 Creating SS restraints... Processing helix chain 'a' and resid 23 through 43 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 66 through 72 Processing helix chain 'a' and resid 80 through 93 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) Processing helix chain 'a' and resid 98 through 117 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) Processing helix chain 'a' and resid 122 through 143 Processing helix chain 'a' and resid 156 through 164 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 168 through 186 removed outlier: 4.227A pdb=" N ALA a 171 " --> pdb=" O ILE a 168 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ASP a 174 " --> pdb=" O ALA a 171 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N SER a 177 " --> pdb=" O ASP a 174 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASN a 178 " --> pdb=" O PHE a 175 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL a 180 " --> pdb=" O SER a 177 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N VAL a 181 " --> pdb=" O ASN a 178 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASP a 182 " --> pdb=" O MET a 179 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU a 184 " --> pdb=" O VAL a 181 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LEU a 185 " --> pdb=" O ASP a 182 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA a 186 " --> pdb=" O ALA a 183 " (cutoff:3.500A) Processing helix chain 'a' and resid 213 through 215 No H-bonds generated for 'chain 'a' and resid 213 through 215' Processing helix chain 'a' and resid 267 through 291 removed outlier: 4.332A pdb=" N GLU a 271 " --> pdb=" O GLU a 268 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN a 272 " --> pdb=" O GLN a 269 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ILE a 273 " --> pdb=" O LEU a 270 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYS a 275 " --> pdb=" O GLN a 272 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA a 278 " --> pdb=" O LYS a 275 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ILE a 280 " --> pdb=" O GLU a 277 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL a 281 " --> pdb=" O ALA a 278 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LYS a 287 " --> pdb=" O ARG a 284 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE a 289 " --> pdb=" O LYS a 286 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ASP a 290 " --> pdb=" O LYS a 287 " (cutoff:3.500A) Processing helix chain 'a' and resid 304 through 312 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 323 through 333 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 352 through 354 No H-bonds generated for 'chain 'a' and resid 352 through 354' Processing helix chain 'a' and resid 392 through 414 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 424 through 440 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 444 through 464 removed outlier: 3.908A pdb=" N LEU a 456 " --> pdb=" O ALA a 452 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ILE a 457 " --> pdb=" O ALA a 453 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N ILE a 458 " --> pdb=" O ALA a 454 " (cutoff:3.500A) Proline residue: a 459 - end of helix 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 470 through 485 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) Processing helix chain 'a' and resid 512 through 515 No H-bonds generated for 'chain 'a' and resid 512 through 515' Processing helix chain 'a' and resid 521 through 539 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 41 removed outlier: 3.544A pdb=" N ASN A 29 " --> pdb=" O ARG A 26 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL A 30 " --> pdb=" O ASN A 27 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N MET A 34 " --> pdb=" O LEU A 31 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA A 35 " --> pdb=" O ALA A 32 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA A 37 " --> pdb=" O MET A 34 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ASN A 38 " --> pdb=" O ALA A 35 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL A 39 " --> pdb=" O VAL A 36 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS A 41 " --> pdb=" O ASN A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 66 through 72 Processing helix chain 'A' and resid 79 through 93 removed outlier: 3.569A pdb=" N LEU A 83 " --> pdb=" O GLY A 80 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLN A 88 " --> pdb=" O GLU A 85 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ASP A 91 " --> pdb=" O GLN A 88 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ARG A 92 " --> pdb=" O GLN A 89 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU A 93 " --> pdb=" O GLN A 90 " (cutoff:3.500A) Processing helix chain 'A' and resid 98 through 116 removed outlier: 3.618A pdb=" N VAL A 102 " --> pdb=" O THR A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 142 removed outlier: 3.506A pdb=" N ARG A 138 " --> pdb=" O ARG A 134 " (cutoff:3.500A) Processing helix chain 'A' and resid 154 through 164 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 168 through 170 No H-bonds generated for 'chain 'A' and resid 168 through 170' Processing helix chain 'A' and resid 173 through 186 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) Processing helix chain 'A' and resid 213 through 215 No H-bonds generated for 'chain 'A' and resid 213 through 215' Processing helix chain 'A' and resid 267 through 289 removed outlier: 3.918A pdb=" N GLU A 271 " --> pdb=" O GLU A 268 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN A 272 " --> pdb=" O GLN A 269 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ILE A 273 " --> pdb=" O LEU A 270 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG A 274 " --> pdb=" O GLU A 271 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLU A 277 " --> pdb=" O ARG A 274 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ILE A 280 " --> pdb=" O GLU A 277 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL A 281 " --> pdb=" O ALA A 278 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LYS A 286 " --> pdb=" O GLU A 283 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS A 287 " --> pdb=" O ARG A 284 " (cutoff:3.500A) Processing helix chain 'A' and resid 307 through 312 removed outlier: 3.623A pdb=" N VAL A 311 " --> pdb=" O LEU A 307 " (cutoff:3.500A) Processing helix chain 'A' and resid 323 through 333 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 352 through 354 No H-bonds generated for 'chain 'A' and resid 352 through 354' Processing helix chain 'A' and resid 392 through 414 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) Processing helix chain 'A' and resid 424 through 435 removed outlier: 3.869A pdb=" N ILE A 431 " --> pdb=" O ALA A 427 " (cutoff:3.500A) Processing helix chain 'A' and resid 444 through 464 removed outlier: 3.670A pdb=" N LEU A 455 " --> pdb=" O PHE A 451 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU A 456 " --> pdb=" O ALA A 452 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N ILE A 457 " --> pdb=" O ALA A 453 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N ILE A 458 " --> pdb=" O ALA A 454 " (cutoff:3.500A) Proline residue: A 459 - end of helix removed outlier: 3.696A pdb=" N ALA A 463 " --> pdb=" O PRO A 459 " (cutoff:3.500A) Processing helix chain 'A' and resid 470 through 482 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) Processing helix chain 'A' and resid 494 through 496 No H-bonds generated for 'chain 'A' and resid 494 through 496' Processing helix chain 'A' and resid 512 through 515 No H-bonds generated for 'chain 'A' and resid 512 through 515' Processing helix chain 'A' and resid 521 through 524 No H-bonds generated for 'chain 'A' and resid 521 through 524' Processing helix chain 'A' and resid 527 through 539 removed outlier: 3.564A pdb=" N ILE A 538 " --> pdb=" O ALA A 534 " (cutoff:3.500A) Processing helix chain 'b' and resid 21 through 34 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) Processing helix chain 'b' and resid 60 through 66 removed outlier: 3.505A pdb=" N SER b 66 " --> pdb=" O THR b 62 " (cutoff:3.500A) Processing helix chain 'b' and resid 72 through 87 removed outlier: 3.720A pdb=" N VAL b 76 " --> pdb=" O PRO b 72 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LEU b 77 " --> pdb=" O ALA b 73 " (cutoff:3.500A) Processing helix chain 'b' and resid 92 through 111 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 117 through 137 removed outlier: 3.549A pdb=" N LEU b 126 " --> pdb=" O GLU b 122 " (cutoff:3.500A) Processing helix chain 'b' and resid 146 through 163 removed outlier: 4.337A pdb=" N SER b 163 " --> pdb=" O THR b 159 " (cutoff:3.500A) Processing helix chain 'b' and resid 165 through 167 No H-bonds generated for 'chain 'b' and resid 165 through 167' Processing helix chain 'b' and resid 170 through 184 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) removed outlier: 3.801A pdb=" N LEU b 184 " --> pdb=" O ALA b 180 " (cutoff:3.500A) Processing helix chain 'b' and resid 203 through 205 No H-bonds generated for 'chain 'b' and resid 203 through 205' Processing helix chain 'b' and resid 256 through 279 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) removed outlier: 4.397A pdb=" N PHE b 279 " --> pdb=" O LYS b 275 " (cutoff:3.500A) Processing helix chain 'b' and resid 292 through 300 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) Processing helix chain 'b' and resid 311 through 321 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 374 through 396 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 406 through 419 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) Processing helix chain 'b' and resid 425 through 447 removed outlier: 3.508A pdb=" N GLU b 431 " --> pdb=" O LEU b 428 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG b 435 " --> pdb=" O ALA b 432 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU b 440 " --> pdb=" O LEU b 437 " (cutoff:3.500A) Proline residue: b 441 - end of helix removed outlier: 3.916A pdb=" N ASN b 447 " --> pdb=" O LEU b 444 " (cutoff:3.500A) Processing helix chain 'b' and resid 452 through 464 removed outlier: 3.601A pdb=" N TYR b 464 " --> pdb=" O ARG b 460 " (cutoff:3.500A) Processing helix chain 'b' and resid 482 through 485 No H-bonds generated for 'chain 'b' and resid 482 through 485' Processing helix chain 'b' and resid 491 through 510 removed outlier: 3.596A pdb=" N LEU b 508 " --> pdb=" O ALA b 504 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG b 510 " --> pdb=" O GLU b 506 " (cutoff:3.500A) Processing helix chain 'B' and resid 16 through 34 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) Processing helix chain 'B' and resid 60 through 66 Processing helix chain 'B' and resid 72 through 87 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 92 through 111 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 117 through 137 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 146 through 160 removed outlier: 3.616A pdb=" N ILE B 154 " --> pdb=" O ARG B 150 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 167 No H-bonds generated for 'chain 'B' and resid 165 through 167' Processing helix chain 'B' and resid 170 through 184 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 203 through 205 No H-bonds generated for 'chain 'B' and resid 203 through 205' Processing helix chain 'B' and resid 255 through 279 removed outlier: 3.916A pdb=" N GLN B 260 " --> pdb=" O ALA B 256 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N PHE B 279 " --> pdb=" O LYS B 275 " (cutoff:3.500A) Processing helix chain 'B' and resid 292 through 301 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 311 through 321 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 374 through 396 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 406 through 422 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) Processing helix chain 'B' and resid 426 through 447 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) Processing helix chain 'B' and resid 454 through 463 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) Processing helix chain 'B' and resid 482 through 485 No H-bonds generated for 'chain 'B' and resid 482 through 485' Processing helix chain 'B' and resid 491 through 510 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) removed outlier: 3.995A pdb=" N ARG B 510 " --> pdb=" O GLU B 506 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 38 removed outlier: 3.821A pdb=" N ARG d 21 " --> pdb=" O GLN d 18 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ILE d 26 " --> pdb=" O ALA d 23 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA d 27 " --> pdb=" O ASN d 24 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG d 29 " --> pdb=" O ILE d 26 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N SER d 30 " --> pdb=" O ALA d 27 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE d 35 " --> pdb=" O ALA d 32 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N THR d 37 " --> pdb=" O ALA d 34 " (cutoff:3.500A) Processing helix chain 'd' and resid 61 through 67 Processing helix chain 'd' and resid 75 through 87 removed outlier: 3.560A pdb=" N SER d 82 " --> pdb=" O VAL d 79 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N SER d 87 " --> pdb=" O ALA d 84 " (cutoff:3.500A) Processing helix chain 'd' and resid 93 through 111 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) Processing helix chain 'd' and resid 117 through 138 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 147 through 158 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) Processing helix chain 'd' and resid 162 through 164 No H-bonds generated for 'chain 'd' and resid 162 through 164' Processing helix chain 'd' and resid 167 through 179 Proline residue: d 172 - end of helix removed outlier: 3.544A pdb=" N VAL d 178 " --> pdb=" O ALA d 174 " (cutoff:3.500A) Processing helix chain 'd' and resid 191 through 193 No H-bonds generated for 'chain 'd' and resid 191 through 193' Processing helix chain 'd' and resid 204 through 206 No H-bonds generated for 'chain 'd' and resid 204 through 206' Processing helix chain 'd' and resid 257 through 280 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 299 through 307 removed outlier: 3.504A pdb=" N LYS d 307 " --> pdb=" O HIS d 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 321 through 328 Processing helix chain 'd' and resid 384 through 406 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 416 through 431 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) removed outlier: 4.166A pdb=" N SER d 431 " --> pdb=" O LYS d 427 " (cutoff:3.500A) Processing helix chain 'd' and resid 435 through 457 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) removed outlier: 3.847A pdb=" N GLU d 448 " --> pdb=" O ALA d 444 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N VAL d 449 " --> pdb=" O SER d 445 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N ILE d 450 " --> pdb=" O ALA d 446 " (cutoff:3.500A) Proline residue: d 451 - end of helix Processing helix chain 'd' and resid 462 through 475 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 518 Processing helix chain 'D' and resid 16 through 32 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 35 through 38 Processing helix chain 'D' and resid 61 through 67 Processing helix chain 'D' and resid 73 through 88 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 93 through 111 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) Processing helix chain 'D' and resid 117 through 138 removed outlier: 3.671A pdb=" N GLU D 137 " --> pdb=" O ASP D 133 " (cutoff:3.500A) Processing helix chain 'D' and resid 147 through 158 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 176 removed outlier: 3.888A pdb=" N ALA D 171 " --> pdb=" O SER D 168 " (cutoff:3.500A) Proline residue: D 172 - end of helix removed outlier: 3.670A pdb=" N VAL D 175 " --> pdb=" O PRO D 172 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP D 176 " --> pdb=" O LEU D 173 " (cutoff:3.500A) Processing helix chain 'D' and resid 204 through 206 No H-bonds generated for 'chain 'D' and resid 204 through 206' Processing helix chain 'D' and resid 257 through 280 removed outlier: 3.625A pdb=" N ILE D 263 " --> pdb=" O MET D 260 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU D 264 " --> pdb=" O ASP D 261 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N GLU D 267 " --> pdb=" O LEU D 264 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ARG D 268 " --> pdb=" O LYS D 265 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N TYR D 270 " --> pdb=" O GLU D 267 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ASN D 273 " --> pdb=" O TYR D 270 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ILE D 274 " --> pdb=" O LEU D 271 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS D 277 " --> pdb=" O ILE D 274 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS D 280 " --> pdb=" O LYS D 277 " (cutoff:3.500A) Processing helix chain 'D' and resid 299 through 307 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) Processing helix chain 'D' and resid 318 through 328 removed outlier: 4.067A pdb=" N GLU D 322 " --> pdb=" O GLU D 319 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER D 325 " --> pdb=" O GLU D 322 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS D 326 " --> pdb=" O PHE D 323 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLY D 327 " --> pdb=" O LEU D 324 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N LEU D 328 " --> pdb=" O SER D 325 " (cutoff:3.500A) Processing helix chain 'D' and resid 384 through 406 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 416 through 432 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) Processing helix chain 'D' and resid 437 through 457 removed outlier: 3.898A pdb=" N GLU D 448 " --> pdb=" O ALA D 444 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL D 449 " --> pdb=" O SER D 445 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N ILE D 450 " --> pdb=" O ALA D 446 " (cutoff:3.500A) Proline residue: D 451 - end of helix Processing helix chain 'D' and resid 462 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 518 Processing helix chain 'e' and resid 44 through 64 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) removed outlier: 4.660A pdb=" N SER e 64 " --> pdb=" O ILE e 60 " (cutoff:3.500A) Processing helix chain 'e' and resid 87 through 91 Processing helix chain 'e' and resid 99 through 114 removed outlier: 3.780A pdb=" N GLU e 114 " --> pdb=" O SER e 110 " (cutoff:3.500A) Processing helix chain 'e' and resid 119 through 137 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) Processing helix chain 'e' and resid 143 through 163 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) Processing helix chain 'e' and resid 173 through 190 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) removed outlier: 3.667A pdb=" N GLY e 189 " --> pdb=" O LYS e 185 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N SER e 190 " --> pdb=" O THR e 186 " (cutoff:3.500A) Processing helix chain 'e' and resid 192 through 195 removed outlier: 3.635A pdb=" N LYS e 195 " --> pdb=" O ILE e 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 192 through 195' Processing helix chain 'e' and resid 197 through 211 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) removed outlier: 4.329A pdb=" N VAL e 211 " --> pdb=" O ALA e 207 " (cutoff:3.500A) Processing helix chain 'e' and resid 221 through 223 No H-bonds generated for 'chain 'e' and resid 221 through 223' Processing helix chain 'e' and resid 234 through 236 No H-bonds generated for 'chain 'e' and resid 234 through 236' Processing helix chain 'e' and resid 291 through 316 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 329 through 337 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) Processing helix chain 'e' and resid 348 through 357 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) No H-bonds generated for 'chain 'e' and resid 348 through 357' Processing helix chain 'e' and resid 366 through 368 No H-bonds generated for 'chain 'e' and resid 366 through 368' Processing helix chain 'e' and resid 371 through 373 No H-bonds generated for 'chain 'e' and resid 371 through 373' Processing helix chain 'e' and resid 413 through 435 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 445 through 461 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 463 through 486 removed outlier: 3.856A pdb=" N GLN e 466 " --> pdb=" O GLY e 463 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N TYR e 467 " --> pdb=" O ILE e 464 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N PHE e 469 " --> pdb=" O GLN e 466 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG e 470 " --> pdb=" O TYR e 467 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLY e 471 " --> pdb=" O ALA e 468 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLN e 474 " --> pdb=" O GLY e 471 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ILE e 479 " --> pdb=" O LEU e 476 " (cutoff:3.500A) Proline residue: e 480 - end of helix removed outlier: 3.530A pdb=" N LEU e 483 " --> pdb=" O PRO e 480 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA e 484 " --> pdb=" O MET e 481 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASN e 486 " --> pdb=" O LEU e 483 " (cutoff:3.500A) Processing helix chain 'e' and resid 491 through 504 Processing helix chain 'e' and resid 531 through 549 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 44 through 64 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 87 through 92 Processing helix chain 'E' and resid 99 through 113 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) Processing helix chain 'E' and resid 119 through 138 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) Processing helix chain 'E' and resid 143 through 164 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 173 through 188 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) Processing helix chain 'E' and resid 197 through 210 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 234 through 236 No H-bonds generated for 'chain 'E' and resid 234 through 236' Processing helix chain 'E' and resid 292 through 315 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 337 removed outlier: 4.052A pdb=" N HIS E 333 " --> pdb=" O GLU E 330 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU E 334 " --> pdb=" O ALA E 331 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU E 335 " --> pdb=" O ASN E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 348 through 357 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 366 through 368 No H-bonds generated for 'chain 'E' and resid 366 through 368' Processing helix chain 'E' and resid 371 through 373 No H-bonds generated for 'chain 'E' and resid 371 through 373' Processing helix chain 'E' and resid 413 through 434 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) Processing helix chain 'E' and resid 445 through 461 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 464 through 486 removed outlier: 4.113A pdb=" N TYR E 467 " --> pdb=" O ILE E 464 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N PHE E 469 " --> pdb=" O GLN E 466 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ARG E 470 " --> pdb=" O TYR E 467 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLN E 474 " --> pdb=" O GLY E 471 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA E 475 " --> pdb=" O PHE E 472 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASP E 477 " --> pdb=" O GLN E 474 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE E 479 " --> pdb=" O LEU E 476 " (cutoff:3.500A) Proline residue: E 480 - end of helix removed outlier: 3.758A pdb=" N ASN E 486 " --> pdb=" O LEU E 483 " (cutoff:3.500A) Processing helix chain 'E' and resid 491 through 504 Processing helix chain 'E' and resid 522 through 525 No H-bonds generated for 'chain 'E' and resid 522 through 525' Processing helix chain 'E' and resid 531 through 548 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 34 removed outlier: 3.747A pdb=" N ILE g 22 " --> pdb=" O GLN g 19 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N SER g 23 " --> pdb=" O ALA g 20 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N THR g 26 " --> pdb=" O SER g 23 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ALA g 27 " --> pdb=" O ASN g 24 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ASP g 33 " --> pdb=" O ALA g 30 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N VAL g 34 " --> pdb=" O VAL g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 36 through 38 No H-bonds generated for 'chain 'g' and resid 36 through 38' Processing helix chain 'g' and resid 61 through 66 Processing helix chain 'g' and resid 73 through 88 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) removed outlier: 3.503A pdb=" N LEU g 81 " --> pdb=" O SER g 77 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N SER g 82 " --> pdb=" O MET g 78 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ARG g 83 " --> pdb=" O LEU g 79 " (cutoff:3.500A) Processing helix chain 'g' and resid 93 through 111 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) Proline residue: g 109 - end of helix Processing helix chain 'g' and resid 118 through 139 Processing helix chain 'g' and resid 148 through 159 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 163 through 182 removed outlier: 3.964A pdb=" N HIS g 166 " --> pdb=" O TYR g 163 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N GLU g 169 " --> pdb=" O HIS g 166 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N CYS g 172 " --> pdb=" O GLU g 169 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LEU g 176 " --> pdb=" O GLU g 173 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ASP g 177 " --> pdb=" O LEU g 174 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ALA g 178 " --> pdb=" O ALA g 175 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL g 179 " --> pdb=" O LEU g 176 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS g 180 " --> pdb=" O ASP g 177 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N THR g 181 " --> pdb=" O ALA g 178 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL g 182 " --> pdb=" O VAL g 179 " (cutoff:3.500A) Processing helix chain 'g' and resid 266 through 288 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 304 through 310 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) Processing helix chain 'g' and resid 322 through 332 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 340 through 342 No H-bonds generated for 'chain 'g' and resid 340 through 342' Processing helix chain 'g' and resid 345 through 347 No H-bonds generated for 'chain 'g' and resid 345 through 347' Processing helix chain 'g' and resid 446 through 468 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 478 through 494 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) Processing helix chain 'g' and resid 499 through 508 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 520 removed outlier: 3.597A pdb=" N ILE g 517 " --> pdb=" O PRO g 513 " (cutoff:3.500A) Processing helix chain 'g' and resid 524 through 537 removed outlier: 3.812A pdb=" N ALA g 533 " --> pdb=" O SER g 529 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN g 537 " --> pdb=" O ALA g 533 " (cutoff:3.500A) Processing helix chain 'g' and resid 554 through 557 No H-bonds generated for 'chain 'g' and resid 554 through 557' Processing helix chain 'g' and resid 563 through 582 removed outlier: 3.592A pdb=" N LEU g 579 " --> pdb=" O GLU g 575 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ARG g 582 " --> pdb=" O CYS g 578 " (cutoff:3.500A) Processing helix chain 'G' and resid 17 through 38 removed outlier: 3.612A pdb=" N ALA G 20 " --> pdb=" O GLY G 17 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ILE G 22 " --> pdb=" O GLN G 19 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N SER G 23 " --> pdb=" O ALA G 20 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR G 26 " --> pdb=" O SER G 23 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ALA G 27 " --> pdb=" O ASN G 24 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA G 28 " --> pdb=" O ILE G 25 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASP G 33 " --> pdb=" O ALA G 30 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N VAL G 34 " --> pdb=" O VAL G 31 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE G 35 " --> pdb=" O ALA G 32 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG G 36 " --> pdb=" O ASP G 33 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N THR G 37 " --> pdb=" O VAL G 34 " (cutoff:3.500A) Processing helix chain 'G' and resid 61 through 67 removed outlier: 3.653A pdb=" N GLU G 67 " --> pdb=" O ALA G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 88 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 93 through 107 removed outlier: 3.623A pdb=" N ALA G 105 " --> pdb=" O GLY G 101 " (cutoff:3.500A) Processing helix chain 'G' and resid 118 through 138 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 148 through 159 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 163 through 182 removed outlier: 4.028A pdb=" N HIS G 166 " --> pdb=" O TYR G 163 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N GLU G 169 " --> pdb=" O HIS G 166 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N CYS G 172 " --> pdb=" O GLU G 169 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA G 175 " --> pdb=" O CYS G 172 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU G 176 " --> pdb=" O GLU G 173 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ASP G 177 " --> pdb=" O LEU G 174 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA G 178 " --> pdb=" O ALA G 175 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL G 179 " --> pdb=" O LEU G 176 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LYS G 180 " --> pdb=" O ASP G 177 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR G 181 " --> pdb=" O ALA G 178 " (cutoff:3.500A) Processing helix chain 'G' and resid 214 through 216 No H-bonds generated for 'chain 'G' and resid 214 through 216' Processing helix chain 'G' and resid 266 through 289 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) removed outlier: 3.564A pdb=" N ALA G 289 " --> pdb=" O GLU G 285 " (cutoff:3.500A) Processing helix chain 'G' and resid 305 through 312 removed outlier: 3.657A pdb=" N GLY G 312 " --> pdb=" O TYR G 308 " (cutoff:3.500A) Processing helix chain 'G' and resid 322 through 331 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 345 through 347 No H-bonds generated for 'chain 'G' and resid 345 through 347' Processing helix chain 'G' and resid 446 through 468 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 478 through 494 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) Processing helix chain 'G' and resid 499 through 520 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) removed outlier: 4.043A pdb=" N CYS G 511 " --> pdb=" O ASP G 507 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N ILE G 512 " --> pdb=" O ALA G 508 " (cutoff:3.500A) Proline residue: G 513 - end of helix 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 524 through 537 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 557 No H-bonds generated for 'chain 'G' and resid 554 through 557' Processing helix chain 'G' and resid 563 through 581 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) Processing helix chain 'h' and resid 23 through 41 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 66 through 72 removed outlier: 3.515A pdb=" N LYS h 71 " --> pdb=" O ALA h 67 " (cutoff:3.500A) Processing helix chain 'h' and resid 78 through 93 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 98 through 111 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 113 through 117 Processing helix chain 'h' and resid 122 through 142 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 147 through 149 No H-bonds generated for 'chain 'h' and resid 147 through 149' Processing helix chain 'h' and resid 154 through 165 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 171 through 188 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) Processing helix chain 'h' and resid 209 through 211 No H-bonds generated for 'chain 'h' and resid 209 through 211' Processing helix chain 'h' and resid 265 through 288 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) Processing helix chain 'h' and resid 301 through 309 removed outlier: 4.160A pdb=" N ASP h 309 " --> pdb=" O GLN h 305 " (cutoff:3.500A) Processing helix chain 'h' and resid 320 through 329 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 343 through 345 No H-bonds generated for 'chain 'h' and resid 343 through 345' Processing helix chain 'h' and resid 383 through 405 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) Processing helix chain 'h' and resid 415 through 430 removed outlier: 4.355A pdb=" N THR h 430 " --> pdb=" O ASP h 426 " (cutoff:3.500A) Processing helix chain 'h' and resid 434 through 457 removed outlier: 3.637A pdb=" N ILE h 438 " --> pdb=" O LYS h 434 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU h 447 " --> pdb=" O ALA h 443 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N VAL h 448 " --> pdb=" O LYS h 444 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N ILE h 449 " --> pdb=" O ALA h 445 " (cutoff:3.500A) Proline residue: h 450 - end of helix 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 461 through 473 Processing helix chain 'h' and resid 500 through 518 removed outlier: 3.754A pdb=" N ILE h 517 " --> pdb=" O ALA h 513 " (cutoff:3.500A) Processing helix chain 'H' and resid 25 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 66 through 72 removed outlier: 3.653A pdb=" N LEU H 70 " --> pdb=" O GLY H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 93 removed outlier: 3.890A pdb=" N ILE H 86 " --> pdb=" O LEU H 83 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ALA H 89 " --> pdb=" O ILE H 86 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLN H 90 " --> pdb=" O SER H 87 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASP H 91 " --> pdb=" O ARG H 88 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLU H 93 " --> pdb=" O GLN H 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 98 through 111 removed outlier: 3.513A pdb=" N THR H 102 " --> pdb=" O THR H 98 " (cutoff:3.500A) Processing helix chain 'H' and resid 113 through 117 Processing helix chain 'H' and resid 122 through 143 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 159 through 165 removed outlier: 3.759A pdb=" N ARG H 163 " --> pdb=" O GLU H 159 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N THR H 164 " --> pdb=" O ARG H 160 " (cutoff:3.500A) Processing helix chain 'H' and resid 172 through 187 removed outlier: 4.743A pdb=" N ASP H 176 " --> pdb=" O ASN H 173 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N PHE H 178 " --> pdb=" O ALA H 175 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N VAL H 179 " --> pdb=" O ASP H 176 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL H 183 " --> pdb=" O LYS H 180 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP H 184 " --> pdb=" O MET H 181 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA H 185 " --> pdb=" O CYS H 182 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N VAL H 186 " --> pdb=" O VAL H 183 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LEU H 187 " --> pdb=" O ASP H 184 " (cutoff:3.500A) Processing helix chain 'H' and resid 209 through 211 No H-bonds generated for 'chain 'H' and resid 209 through 211' Processing helix chain 'H' and resid 264 through 287 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) Processing helix chain 'H' and resid 301 through 309 removed outlier: 3.610A pdb=" N ASP H 309 " --> pdb=" O GLN H 305 " (cutoff:3.500A) Processing helix chain 'H' and resid 320 through 330 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 343 through 345 No H-bonds generated for 'chain 'H' and resid 343 through 345' Processing helix chain 'H' and resid 383 through 405 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 415 through 430 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) Processing helix chain 'H' and resid 436 through 455 removed outlier: 3.604A pdb=" N GLU H 447 " --> pdb=" O ALA H 443 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N VAL H 448 " --> pdb=" O LYS H 444 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N ILE H 449 " --> pdb=" O ALA H 445 " (cutoff:3.500A) Proline residue: H 450 - end of helix Processing helix chain 'H' and resid 461 through 469 removed outlier: 3.529A pdb=" N ARG H 469 " --> pdb=" O LEU H 465 " (cutoff:3.500A) Processing helix chain 'H' and resid 476 through 478 No H-bonds generated for 'chain 'H' and resid 476 through 478' Processing helix chain 'H' and resid 501 through 518 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 9 through 11 No H-bonds generated for 'chain 'q' and resid 9 through 11' Processing helix chain 'q' and resid 30 through 34 Processing helix chain 'q' and resid 36 through 43 Processing helix chain 'q' and resid 68 through 74 removed outlier: 3.619A pdb=" N GLU q 74 " --> pdb=" O THR q 70 " (cutoff:3.500A) Processing helix chain 'q' and resid 80 through 94 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 100 through 119 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 124 through 141 removed outlier: 3.620A pdb=" N GLN q 129 " --> pdb=" O VAL q 125 " (cutoff:3.500A) Processing helix chain 'q' and resid 156 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 163 through 169 removed outlier: 3.818A pdb=" N SER q 169 " --> pdb=" O PRO q 165 " (cutoff:3.500A) Processing helix chain 'q' and resid 176 through 189 Processing helix chain 'q' and resid 217 through 219 No H-bonds generated for 'chain 'q' and resid 217 through 219' Processing helix chain 'q' and resid 271 through 294 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 307 through 315 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) Processing helix chain 'q' and resid 329 through 336 removed outlier: 3.570A pdb=" N CYS q 333 " --> pdb=" O LEU q 329 " (cutoff:3.500A) Processing helix chain 'q' and resid 349 through 351 No H-bonds generated for 'chain 'q' and resid 349 through 351' Processing helix chain 'q' and resid 391 through 412 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 425 through 440 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) Processing helix chain 'q' and resid 444 through 465 removed outlier: 3.696A pdb=" N LEU q 447 " --> pdb=" O LEU q 444 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS q 450 " --> pdb=" O LEU q 447 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLN q 451 " --> pdb=" O ALA q 448 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA q 455 " --> pdb=" O PHE q 452 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N VAL q 458 " --> pdb=" O ALA q 455 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N VAL q 459 " --> pdb=" O PHE q 456 " (cutoff:3.500A) Proline residue: q 460 - end of helix removed outlier: 3.646A pdb=" N LEU q 463 " --> pdb=" O PRO q 460 " (cutoff:3.500A) Processing helix chain 'q' and resid 474 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 512 through 515 No H-bonds generated for 'chain 'q' and resid 512 through 515' Processing helix chain 'q' and resid 521 through 540 removed outlier: 3.576A pdb=" N VAL q 538 " --> pdb=" O ALA q 534 " (cutoff:3.500A) Processing helix chain 'Q' and resid 11 through 13 No H-bonds generated for 'chain 'Q' and resid 11 through 13' Processing helix chain 'Q' and resid 27 through 43 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) Processing helix chain 'Q' and resid 68 through 74 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) Processing helix chain 'Q' and resid 80 through 95 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 100 through 119 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 124 through 144 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 158 through 160 No H-bonds generated for 'chain 'Q' and resid 158 through 160' Processing helix chain 'Q' and resid 163 through 167 Processing helix chain 'Q' and resid 175 through 189 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 217 through 219 No H-bonds generated for 'chain 'Q' and resid 217 through 219' Processing helix chain 'Q' and resid 270 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 307 through 315 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) Processing helix chain 'Q' and resid 327 through 336 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 349 through 351 No H-bonds generated for 'chain 'Q' and resid 349 through 351' Processing helix chain 'Q' and resid 391 through 411 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) removed outlier: 3.903A pdb=" N LEU Q 411 " --> pdb=" O ALA Q 407 " (cutoff:3.500A) Processing helix chain 'Q' and resid 425 through 439 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 444 through 465 removed outlier: 3.624A pdb=" N LEU Q 447 " --> pdb=" O LEU Q 444 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA Q 448 " --> pdb=" O LEU Q 445 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LYS Q 450 " --> pdb=" O LEU Q 447 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLN Q 451 " --> pdb=" O ALA Q 448 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA Q 455 " --> pdb=" O PHE Q 452 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL Q 458 " --> pdb=" O ALA Q 455 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL Q 459 " --> pdb=" O PHE Q 456 " (cutoff:3.500A) Proline residue: Q 460 - end of helix removed outlier: 3.682A pdb=" N LEU Q 463 " --> pdb=" O PRO Q 460 " (cutoff:3.500A) Processing helix chain 'Q' and resid 471 through 482 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 494 through 496 No H-bonds generated for 'chain 'Q' and resid 494 through 496' Processing helix chain 'Q' and resid 512 through 515 No H-bonds generated for 'chain 'Q' and resid 512 through 515' Processing helix chain 'Q' and resid 521 through 539 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 36 removed outlier: 3.987A pdb=" N LYS z 20 " --> pdb=" O ALA z 17 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL z 23 " --> pdb=" O LYS z 20 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N SER z 25 " --> pdb=" O ASN z 22 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ALA z 26 " --> pdb=" O VAL z 23 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLY z 28 " --> pdb=" O SER z 25 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU z 29 " --> pdb=" O ALA z 26 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N SER z 31 " --> pdb=" O GLY z 28 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N GLU z 34 " --> pdb=" O SER z 31 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N THR z 35 " --> pdb=" O VAL z 32 " (cutoff:3.500A) Processing helix chain 'z' and resid 59 through 65 Processing helix chain 'z' and resid 71 through 86 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 91 through 111 removed outlier: 4.029A pdb=" N PHE z 108 " --> pdb=" O GLN z 104 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLU z 111 " --> pdb=" O ARG z 107 " (cutoff:3.500A) Processing helix chain 'z' and resid 115 through 136 removed outlier: 3.627A pdb=" N GLU z 135 " --> pdb=" O LYS z 131 " (cutoff:3.500A) Processing helix chain 'z' and resid 147 through 158 removed outlier: 3.810A pdb=" N SER z 157 " --> pdb=" O VAL z 153 " (cutoff:3.500A) Processing helix chain 'z' and resid 164 through 175 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 204 through 206 No H-bonds generated for 'chain 'z' and resid 204 through 206' Processing helix chain 'z' and resid 256 through 284 removed outlier: 4.112A pdb=" N ASP z 260 " --> pdb=" O ASP z 257 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU z 262 " --> pdb=" O ARG z 259 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA z 263 " --> pdb=" O ASP z 260 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU z 266 " --> pdb=" O ALA z 263 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N PHE z 269 " --> pdb=" O GLU z 266 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N VAL z 270 " --> pdb=" O ARG z 267 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS z 275 " --> pdb=" O ALA z 272 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LYS z 276 " --> pdb=" O LYS z 273 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ILE z 278 " --> pdb=" O LYS z 275 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASP z 279 " --> pdb=" O LYS z 276 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ASN z 282 " --> pdb=" O ASP z 279 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU z 283 " --> pdb=" O LEU z 280 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL z 284 " --> pdb=" O LYS z 281 " (cutoff:3.500A) Processing helix chain 'z' and resid 303 through 311 removed outlier: 3.798A pdb=" N ASP z 307 " --> pdb=" O MET z 304 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LYS z 311 " --> pdb=" O VAL z 308 " (cutoff:3.500A) Processing helix chain 'z' and resid 322 through 331 removed outlier: 3.514A pdb=" N MET z 325 " --> pdb=" O ARG z 322 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLU z 326 " --> pdb=" O ARG z 323 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N VAL z 331 " --> pdb=" O LEU z 328 " (cutoff:3.500A) Processing helix chain 'z' and resid 385 through 407 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 417 through 425 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 440 through 462 removed outlier: 3.545A pdb=" N LEU z 451 " --> pdb=" O PHE z 447 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N LEU z 452 " --> pdb=" O ALA z 448 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N VAL z 453 " --> pdb=" O GLU z 449 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N ILE z 454 " --> pdb=" O ALA z 450 " (cutoff:3.500A) Proline residue: z 455 - end of helix Processing helix chain 'z' and resid 466 through 482 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 501 through 504 No H-bonds generated for 'chain 'z' and resid 501 through 504' Processing helix chain 'z' and resid 510 through 528 Processing helix chain 'Z' and resid 3 through 6 No H-bonds generated for 'chain 'Z' and resid 3 through 6' Processing helix chain 'Z' and resid 15 through 34 removed outlier: 3.502A pdb=" N LEU Z 19 " --> pdb=" O ASP Z 16 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LYS Z 20 " --> pdb=" O ALA Z 17 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ASN Z 22 " --> pdb=" O LEU Z 19 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N VAL Z 23 " --> pdb=" O LYS Z 20 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR Z 24 " --> pdb=" O VAL Z 21 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N SER Z 25 " --> pdb=" O ASN Z 22 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA Z 26 " --> pdb=" O VAL Z 23 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LEU Z 29 " --> pdb=" O ALA Z 26 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLN Z 30 " --> pdb=" O GLU Z 27 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER Z 31 " --> pdb=" O GLY Z 28 " (cutoff:3.500A) Processing helix chain 'Z' and resid 59 through 65 Processing helix chain 'Z' and resid 71 through 87 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 91 through 110 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 115 through 136 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 147 through 161 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 164 through 179 removed outlier: 3.787A 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 190 through 193 No H-bonds generated for 'chain 'Z' and resid 190 through 193' Processing helix chain 'Z' and resid 204 through 206 No H-bonds generated for 'chain 'Z' and resid 204 through 206' Processing helix chain 'Z' and resid 256 through 281 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) removed outlier: 4.307A pdb=" N SER Z 265 " --> pdb=" O LYS Z 261 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLU Z 266 " --> pdb=" O LEU Z 262 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N ARG Z 267 " --> pdb=" O ALA Z 263 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS Z 268 " --> pdb=" O ALA Z 264 " (cutoff:3.500A) 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) Processing helix chain 'Z' and resid 303 through 311 removed outlier: 4.247A pdb=" N ASP Z 307 " --> pdb=" O MET Z 304 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS Z 311 " --> pdb=" O VAL Z 308 " (cutoff:3.500A) Processing helix chain 'Z' and resid 322 through 331 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 345 through 347 No H-bonds generated for 'chain 'Z' and resid 345 through 347' Processing helix chain 'Z' and resid 385 through 407 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) Processing helix chain 'Z' and resid 417 through 428 Processing helix chain 'Z' and resid 438 through 462 removed outlier: 3.513A pdb=" N ALA Z 446 " --> pdb=" O GLY Z 443 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU Z 449 " --> pdb=" O ALA Z 446 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA Z 450 " --> pdb=" O PHE Z 447 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N VAL Z 453 " --> pdb=" O ALA Z 450 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ILE Z 454 " --> pdb=" O LEU Z 451 " (cutoff:3.500A) Proline residue: Z 455 - end of helix removed outlier: 3.720A pdb=" N LEU Z 458 " --> pdb=" O PRO Z 455 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ASN Z 461 " --> pdb=" O LEU Z 458 " (cutoff:3.500A) Processing helix chain 'Z' and resid 466 through 469 No H-bonds generated for 'chain 'Z' and resid 466 through 469' Processing helix chain 'Z' and resid 471 through 482 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 501 through 504 No H-bonds generated for 'chain 'Z' and resid 501 through 504' Processing helix chain 'Z' and resid 510 through 528 removed outlier: 3.546A pdb=" N ARG Z 514 " --> pdb=" O TYR Z 510 " (cutoff:3.500A) Processing sheet with id= A, 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) Processing sheet with id= B, first strand: chain 'a' and resid 51 through 54 removed outlier: 3.814A pdb=" N LYS a 51 " --> pdb=" O THR a 63 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'a' and resid 188 through 191 Processing sheet with id= D, first strand: chain 'a' and resid 204 through 209 Processing sheet with id= E, first strand: chain 'a' and resid 221 through 225 Processing sheet with id= F, first strand: chain 'a' and resid 244 through 247 removed outlier: 6.603A pdb=" N VAL a 295 " --> pdb=" O ALA a 245 " (cutoff:3.500A) removed outlier: 7.723A pdb=" N LEU a 247 " --> pdb=" O VAL a 295 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N LEU a 297 " --> pdb=" O LEU a 247 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N MET a 316 " --> pdb=" O VAL a 296 " (cutoff:3.500A) removed outlier: 7.536A pdb=" N THR a 298 " --> pdb=" O MET a 316 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N VAL a 318 " --> pdb=" O THR a 298 " (cutoff:3.500A) No H-bonds generated for sheet with id= F Processing sheet with id= G, first strand: chain 'a' and resid 418 through 420 Processing sheet with id= H, 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= I, first strand: chain 'A' and resid 51 through 54 removed outlier: 4.361A pdb=" N LYS A 51 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N THR A 63 " --> pdb=" O LYS A 51 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU A 53 " --> pdb=" O THR A 61 " (cutoff:3.500A) Processing sheet with id= J, 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= K, first strand: chain 'A' and resid 204 through 207 Processing sheet with id= L, first strand: chain 'A' and resid 244 through 247 removed outlier: 6.916A pdb=" N VAL A 295 " --> pdb=" O ALA A 245 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N LEU A 247 " --> pdb=" O VAL A 295 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N LEU A 297 " --> pdb=" O LEU A 247 " (cutoff:3.500A) No H-bonds generated for sheet with id= L Processing sheet with id= M, first strand: chain 'A' and resid 360 through 366 removed outlier: 3.603A pdb=" N GLU A 360 " --> pdb=" O LYS A 375 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS A 375 " --> pdb=" O GLU A 360 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'A' and resid 418 through 420 Processing sheet with id= O, 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) Processing sheet with id= P, first strand: chain 'b' and resid 44 through 47 removed outlier: 3.557A pdb=" N LYS b 44 " --> pdb=" O THR b 57 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'b' and resid 193 through 199 removed outlier: 6.978A pdb=" N CYS b 365 " --> pdb=" O GLN b 194 " (cutoff:3.500A) removed outlier: 8.504A pdb=" N ILE b 196 " --> pdb=" O CYS b 365 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N ILE b 367 " --> pdb=" O ILE b 196 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N ILE b 198 " --> pdb=" O ILE b 367 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N LEU b 369 " --> pdb=" O ILE b 198 " (cutoff:3.500A) No H-bonds generated for sheet with id= Q Processing sheet with id= R, first strand: chain 'b' and resid 231 through 234 removed outlier: 7.154A pdb=" N THR b 283 " --> pdb=" O LEU b 232 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N ALA b 234 " --> pdb=" O THR b 283 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N ILE b 285 " --> pdb=" O ALA b 234 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASN b 304 " --> pdb=" O PHE b 284 " (cutoff:3.500A) removed outlier: 7.403A pdb=" N ASN b 286 " --> pdb=" O ASN b 304 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N ILE b 306 " --> pdb=" O ASN b 286 " (cutoff:3.500A) No H-bonds generated for sheet with id= R Processing sheet with id= S, first strand: chain 'b' and resid 345 through 348 removed outlier: 3.659A pdb=" N LEU b 348 " --> pdb=" O GLN b 351 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLN b 351 " --> pdb=" O LEU b 348 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'b' and resid 400 through 402 Processing sheet with id= U, first strand: chain 'b' and resid 470 through 473 Processing sheet with id= V, first strand: chain 'B' and resid 11 through 13 Processing sheet with id= W, first strand: chain 'B' and resid 44 through 46 removed outlier: 3.759A pdb=" N LYS B 44 " --> pdb=" O THR B 57 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR B 57 " --> pdb=" O LYS B 44 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'B' and resid 193 through 199 removed outlier: 6.816A pdb=" N CYS B 365 " --> pdb=" O GLN B 194 " (cutoff:3.500A) removed outlier: 8.172A pdb=" N ILE B 196 " --> pdb=" O CYS B 365 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N ILE B 367 " --> pdb=" O ILE B 196 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N ILE B 198 " --> pdb=" O ILE B 367 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N LEU B 369 " --> pdb=" O ILE B 198 " (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= X Processing sheet with id= Y, first strand: chain 'B' and resid 338 through 340 removed outlier: 3.562A pdb=" N CYS B 340 " --> pdb=" O ALA B 229 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA B 229 " --> pdb=" O CYS B 340 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N THR B 283 " --> pdb=" O LEU B 232 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N ALA B 234 " --> pdb=" O THR B 283 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ILE B 285 " --> pdb=" O ALA B 234 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N ASN B 304 " --> pdb=" O PHE B 284 " (cutoff:3.500A) removed outlier: 7.256A pdb=" N ASN B 286 " --> pdb=" O ASN B 304 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N ILE B 306 " --> pdb=" O ASN B 286 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'B' and resid 342 through 348 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= AA, first strand: chain 'B' and resid 400 through 402 Processing sheet with id= AB, first strand: chain 'B' and resid 470 through 473 Processing sheet with id= AC, first strand: chain 'd' and resid 46 through 49 removed outlier: 3.557A pdb=" N LYS d 46 " --> pdb=" O SER d 58 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'd' and resid 194 through 200 removed outlier: 6.748A pdb=" N VAL d 375 " --> pdb=" O ARG d 195 " (cutoff:3.500A) removed outlier: 7.794A pdb=" N VAL d 197 " --> pdb=" O VAL d 375 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N VAL d 377 " --> pdb=" O VAL d 197 " (cutoff:3.500A) removed outlier: 7.820A pdb=" N LYS d 199 " --> pdb=" O VAL d 377 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N ILE d 379 " --> pdb=" O LYS d 199 " (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= AE, first strand: chain 'd' and resid 285 through 287 removed outlier: 6.392A pdb=" N MET d 311 " --> pdb=" O LEU d 286 " (cutoff:3.500A) No H-bonds generated for sheet with id= AE Processing sheet with id= AF, first strand: chain 'd' and resid 349 through 355 removed outlier: 3.717A pdb=" N LEU d 349 " --> pdb=" O THR d 364 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'd' and resid 410 through 412 Processing sheet with id= AH, 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= AI, first strand: chain 'D' and resid 46 through 49 Processing sheet with id= AJ, first strand: chain 'D' and resid 194 through 198 removed outlier: 6.621A pdb=" N VAL D 375 " --> pdb=" O ARG D 195 " (cutoff:3.500A) removed outlier: 7.746A pdb=" N VAL D 197 " --> pdb=" O VAL D 375 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N VAL D 377 " --> pdb=" O VAL D 197 " (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= AK, first strand: chain 'D' and resid 228 through 230 removed outlier: 3.534A pdb=" N GLU D 351 " --> pdb=" O ARG D 362 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'D' and resid 234 through 237 removed outlier: 6.738A pdb=" N VAL D 285 " --> pdb=" O GLY D 235 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N ILE D 237 " --> pdb=" O VAL D 285 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU D 287 " --> pdb=" O ILE D 237 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N MET D 311 " --> pdb=" O LEU D 286 " (cutoff:3.500A) removed outlier: 7.967A pdb=" N ILE D 288 " --> pdb=" O MET D 311 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N VAL D 313 " --> pdb=" O ILE D 288 " (cutoff:3.500A) No H-bonds generated for sheet with id= AL Processing sheet with id= AM, 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= AN, first strand: chain 'e' and resid 38 through 41 Processing sheet with id= AO, first strand: chain 'e' and resid 73 through 75 Processing sheet with id= AP, first strand: chain 'e' and resid 224 through 228 removed outlier: 6.494A pdb=" N VAL e 404 " --> pdb=" O LYS e 225 " (cutoff:3.500A) removed outlier: 7.729A pdb=" N GLN e 227 " --> pdb=" O VAL e 404 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N CYS e 406 " --> pdb=" O GLN e 227 " (cutoff:3.500A) No H-bonds generated for sheet with id= AP Processing sheet with id= AQ, first strand: chain 'e' and resid 379 through 383 removed outlier: 3.704A pdb=" N ARG e 379 " --> pdb=" O GLU e 396 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N TYR e 381 " --> pdb=" O ILE e 394 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE e 394 " --> pdb=" O TYR e 381 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'E' and resid 39 through 41 Processing sheet with id= AS, first strand: chain 'E' and resid 72 through 75 Processing sheet with id= AT, first strand: chain 'E' and resid 224 through 228 removed outlier: 6.760A pdb=" N VAL E 404 " --> pdb=" O LYS E 225 " (cutoff:3.500A) removed outlier: 7.608A pdb=" N GLN E 227 " --> pdb=" O VAL E 404 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N CYS E 406 " --> pdb=" O GLN E 227 " (cutoff:3.500A) No H-bonds generated for sheet with id= AT Processing sheet with id= AU, first strand: chain 'E' and resid 270 through 272 Processing sheet with id= AV, first strand: chain 'E' and resid 379 through 383 removed outlier: 3.512A pdb=" N ARG E 379 " --> pdb=" O GLU E 396 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLN E 383 " --> pdb=" O MET E 392 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N MET E 392 " --> pdb=" O GLN E 383 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'g' and resid 46 through 49 Processing sheet with id= AX, first strand: chain 'g' and resid 204 through 209 removed outlier: 6.126A pdb=" N CYS g 437 " --> pdb=" O ARG g 205 " (cutoff:3.500A) removed outlier: 7.247A pdb=" N GLU g 207 " --> pdb=" O CYS g 437 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N ILE g 439 " --> pdb=" O GLU g 207 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ILE g 209 " --> pdb=" O ILE g 439 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU g 441 " --> pdb=" O ILE g 209 " (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= AY, first strand: chain 'g' and resid 243 through 246 removed outlier: 7.118A pdb=" N LEU g 294 " --> pdb=" O VAL g 244 " (cutoff:3.500A) removed outlier: 8.133A pdb=" N LEU g 246 " --> pdb=" O LEU g 294 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N ILE g 296 " --> pdb=" O LEU g 246 " (cutoff:3.500A) removed outlier: 5.731A pdb=" N SER g 315 " --> pdb=" O VAL g 295 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N THR g 297 " --> pdb=" O SER g 315 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N LEU g 317 " --> pdb=" O THR g 297 " (cutoff:3.500A) No H-bonds generated for sheet with id= AY Processing sheet with id= AZ, first strand: chain 'g' and resid 356 through 359 removed outlier: 3.628A pdb=" N LYS g 356 " --> pdb=" O PHE g 367 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N PHE g 365 " --> pdb=" O GLU g 358 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'g' and resid 472 through 474 Processing sheet with id= BB, first strand: chain 'G' and resid 46 through 49 Processing sheet with id= BC, first strand: chain 'G' and resid 219 through 221 Processing sheet with id= BD, first strand: chain 'G' and resid 243 through 246 removed outlier: 6.925A pdb=" N LEU G 294 " --> pdb=" O VAL G 244 " (cutoff:3.500A) removed outlier: 7.899A pdb=" N LEU G 246 " --> pdb=" O LEU G 294 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N ILE G 296 " --> pdb=" O LEU G 246 " (cutoff:3.500A) No H-bonds generated for sheet with id= BD Processing sheet with id= BE, first strand: chain 'G' and resid 355 through 359 removed outlier: 3.583A pdb=" N PHE G 365 " --> pdb=" O GLU G 358 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'G' and resid 542 through 544 Processing sheet with id= BG, 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) Processing sheet with id= BH, first strand: chain 'h' and resid 51 through 54 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) No H-bonds generated for sheet with id= BH Processing sheet with id= BI, first strand: chain 'h' and resid 201 through 203 removed outlier: 7.167A pdb=" N LEU h 376 " --> 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= BI Processing sheet with id= BJ, first strand: chain 'h' and resid 241 through 244 removed outlier: 6.047A pdb=" N ILE h 292 " --> pdb=" O LEU h 242 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N LEU h 244 " --> pdb=" O ILE h 292 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU h 294 " --> pdb=" O LEU h 244 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N PHE h 313 " --> pdb=" O VAL h 293 " (cutoff:3.500A) removed outlier: 8.268A pdb=" N SER h 295 " --> pdb=" O PHE h 313 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N ALA h 315 " --> pdb=" O SER h 295 " (cutoff:3.500A) No H-bonds generated for sheet with id= BJ Processing sheet with id= BK, first strand: chain 'h' and resid 351 through 357 removed outlier: 3.612A pdb=" N GLU h 353 " --> pdb=" O LEU h 364 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'H' and resid 51 through 54 removed outlier: 3.572A pdb=" N ILE H 51 " --> pdb=" O SER H 63 " (cutoff:3.500A) Processing sheet with id= BM, first strand: chain 'H' and resid 241 through 244 removed outlier: 6.352A pdb=" N ILE H 292 " --> pdb=" O LEU H 242 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N LEU H 244 " --> pdb=" O ILE H 292 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N LEU H 294 " --> pdb=" O LEU H 244 " (cutoff:3.500A) No H-bonds generated for sheet with id= BM Processing sheet with id= BN, first strand: chain 'H' and resid 351 through 356 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= BO, 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= BP, first strand: chain 'q' and resid 20 through 22 Processing sheet with id= BQ, first strand: chain 'q' and resid 53 through 56 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= BR, first strand: chain 'q' and resid 209 through 213 removed outlier: 6.027A pdb=" N ILE q 384 " --> pdb=" O VAL q 210 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N ILE q 212 " --> pdb=" O ILE q 384 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N LEU q 386 " --> pdb=" O ILE q 212 " (cutoff:3.500A) No H-bonds generated for sheet with id= BR Processing sheet with id= BS, first strand: chain 'q' and resid 353 through 355 removed outlier: 3.516A pdb=" N GLY q 353 " --> pdb=" O VAL q 247 " (cutoff:3.500A) removed outlier: 7.470A pdb=" N ALA q 248 " --> pdb=" O GLU q 297 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ILE q 299 " --> pdb=" O ALA q 248 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N PHE q 250 " --> pdb=" O ILE q 299 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ALA q 301 " --> pdb=" O PHE q 250 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N LEU q 319 " --> pdb=" O ILE q 299 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N ALA q 301 " --> pdb=" O LEU q 319 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N LEU q 321 " --> pdb=" O ALA q 301 " (cutoff:3.500A) Processing sheet with id= BT, first strand: chain 'q' and resid 359 through 362 removed outlier: 3.577A pdb=" N LYS q 359 " --> pdb=" O VAL q 370 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'Q' and resid 19 through 22 Processing sheet with id= BV, first strand: chain 'Q' and resid 53 through 56 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= BW, first strand: chain 'Q' and resid 208 through 213 removed outlier: 3.810A pdb=" N THR Q 221 " --> pdb=" O ILE Q 385 " (cutoff:3.500A) Processing sheet with id= BX, 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= BY, first strand: chain 'Q' and resid 319 through 322 removed outlier: 7.514A pdb=" N LYS Q 246 " --> pdb=" O GLU Q 297 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE Q 299 " --> pdb=" O LYS Q 246 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N ALA Q 248 " --> pdb=" O ILE Q 299 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N ALA Q 301 " --> pdb=" O ALA Q 248 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N PHE Q 250 " --> pdb=" O ALA Q 301 " (cutoff:3.500A) Processing sheet with id= BZ, first strand: chain 'Q' and resid 419 through 421 Processing sheet with id= CA, first strand: chain 'z' and resid 11 through 14 removed outlier: 3.766A pdb=" N GLU z 11 " --> pdb=" O ARG z 535 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'z' and resid 44 through 47 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= CC, first strand: chain 'z' and resid 196 through 199 removed outlier: 7.702A pdb=" N ILE z 378 " --> pdb=" O MET z 197 " (cutoff:3.500A) removed outlier: 8.518A pdb=" N MET z 199 " --> pdb=" O ILE z 378 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N ILE z 380 " --> pdb=" O MET z 199 " (cutoff:3.500A) No H-bonds generated for sheet with id= CC Processing sheet with id= CD, first strand: chain 'z' and resid 230 through 236 removed outlier: 3.554A pdb=" N TYR z 232 " --> pdb=" O GLY z 292 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU z 236 " --> pdb=" O ILE z 296 " (cutoff:3.500A) Processing sheet with id= CE, first strand: chain 'z' and resid 353 through 359 Processing sheet with id= CF, 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= CG, first strand: chain 'Z' and resid 11 through 14 removed outlier: 4.212A pdb=" N GLU Z 11 " --> pdb=" O ARG Z 535 " (cutoff:3.500A) Processing sheet with id= CH, first strand: chain 'Z' and resid 44 through 47 removed outlier: 3.973A pdb=" N LYS Z 44 " --> pdb=" O THR Z 56 " (cutoff:3.500A) Processing sheet with id= CI, 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) removed outlier: 3.926A pdb=" N LEU Z 379 " --> pdb=" O THR Z 208 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N THR Z 208 " --> pdb=" O LEU Z 379 " (cutoff:3.500A) Processing sheet with id= CJ, first strand: chain 'Z' and resid 230 through 236 removed outlier: 3.604A pdb=" N LEU Z 315 " --> pdb=" O PHE Z 293 " (cutoff:3.500A) Processing sheet with id= CK, first strand: chain 'Z' and resid 353 through 359 removed outlier: 3.563A pdb=" N PHE Z 364 " --> pdb=" O GLU Z 357 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU Z 362 " --> pdb=" O ILE Z 359 " (cutoff:3.500A) Processing sheet with id= CL, first strand: chain 'Z' and resid 490 through 492 2355 hydrogen bonds defined for protein. 6243 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: 24.34 Time building geometry restraints manager: 22.35 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: 100.00 - 107.23: 1627 107.23 - 114.46: 41431 114.46 - 121.70: 31795 121.70 - 128.93: 14301 128.93 - 136.16: 249 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: 872 2.64 - 3.20: 59583 3.20 - 3.77: 96669 3.77 - 4.33: 139706 4.33 - 4.90: 224257 Nonbonded interactions: 521087 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 521082 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model 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: 6.090 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: 0.090 Extract box with map and model: 27.770 Check model and map are aligned: 0.750 Set scattering table: 0.460 Process input model: 136.800 Find NCS groups from input model: 6.560 Set up NCS constraints: 0.600 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:11.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 190.470 ------------------------------------------------------------------------------- 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= 0.144 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 : 5.545 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: 1.5214 time to fit residues: 5095.9157 Evaluate side-chains 1615 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1610 time to evaluate : 5.534 ------------------------------------------------------------------------------- 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: 2.9990 chunk 354 optimal weight: 0.6980 chunk 218 optimal weight: 0.8980 chunk 431 optimal weight: 5.9990 chunk 341 optimal weight: 8.9990 chunk 660 optimal weight: 0.0670 chunk 255 optimal weight: 2.9990 chunk 401 optimal weight: 5.9990 chunk 491 optimal weight: 3.9990 chunk 765 optimal weight: 0.0970 overall best weight: 0.9518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 88 GLN a 90 GLN a 118 ASN a 204 ASN a 263 ASN a 380 HIS a 430 ASN A 90 GLN A 204 ASN A 269 GLN A 363 GLN b 4 GLN b 79 ASN b 84 GLN b 144 HIS ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 282 ASN b 286 ASN b 351 GLN B 112 GLN B 220 ASN B 286 ASN B 288 GLN B 296 GLN B 351 GLN ** d 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 238 GLN d 289 GLN D 13 ASN D 165 GLN D 250 ASN D 395 HIS D 441 GLN D 499 GLN e 50 HIS e 303 GLN e 486 ASN E 35 GLN E 303 GLN E 353 HIS E 383 GLN E 520 ASN g 85 GLN g 156 GLN g 286 GLN g 307 HIS g 498 GLN g 503 GLN ** g 530 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 535 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 72 HIS G 85 GLN G 147 ASN G 260 ASN G 270 ASN G 465 ASN ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 123 HIS h 245 ASN h 268 GLN h 305 GLN ** h 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 345 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 356 GLN h 452 GLN h 466 ASN h 491 ASN H 291 ASN H 384 GLN q 101 ASN q 235 HIS ** q 311 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 446 GLN Q 52 ASN Q 79 HIS Q 112 ASN Q 391 GLN z 69 GLN z 83 GLN z 110 GLN z 142 ASN z 198 GLN z 258 GLN z 410 ASN Z 230 ASN Z 237 ASN Z 312 HIS ** Z 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 337 GLN ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 356 GLN Total number of N/Q/H flips: 81 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6828 moved from start: 0.3431 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 66226 Z= 0.229 Angle : 0.640 10.903 89403 Z= 0.321 Chirality : 0.044 0.213 10679 Planarity : 0.005 0.065 11436 Dihedral : 6.936 141.848 9170 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 10.74 Ramachandran Plot: Outliers : 0.13 % Allowed : 2.26 % Favored : 97.61 % Rotamer: Outliers : 4.27 % Allowed : 14.51 % Favored : 81.22 % 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: -1.50 (0.08), residues: 8456 helix: -1.35 (0.07), residues: 3887 sheet: 0.14 (0.16), residues: 936 loop : -0.67 (0.09), residues: 3633 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP h 497 HIS 0.011 0.001 HIS G 72 PHE 0.020 0.002 PHE h 307 TYR 0.025 0.002 TYR b 124 ARG 0.009 0.001 ARG h 88 *********************** 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 2227 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 1920 time to evaluate : 5.650 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: a 18 GLU cc_start: 0.7227 (tt0) cc_final: 0.6892 (pm20) REVERT: a 41 LYS cc_start: 0.8242 (tppp) cc_final: 0.7825 (mttm) REVERT: a 81 LYS cc_start: 0.7265 (mttt) cc_final: 0.6655 (mmtm) REVERT: a 93 GLU cc_start: 0.6664 (mp0) cc_final: 0.6448 (tt0) REVERT: a 107 GLU cc_start: 0.7328 (tp30) cc_final: 0.6906 (tp30) REVERT: a 110 LYS cc_start: 0.7594 (tttt) cc_final: 0.7173 (ttpp) REVERT: a 161 LYS cc_start: 0.7460 (mttt) cc_final: 0.7085 (mttp) REVERT: a 211 LYS cc_start: 0.6350 (mttt) cc_final: 0.6114 (mmtm) REVERT: a 256 MET cc_start: 0.7281 (tpt) cc_final: 0.7029 (tpp) REVERT: a 261 GLN cc_start: 0.6233 (pt0) cc_final: 0.5626 (pm20) REVERT: a 268 GLU cc_start: 0.8396 (mm-30) cc_final: 0.7449 (tt0) REVERT: a 305 LEU cc_start: 0.7621 (mt) cc_final: 0.7307 (tp) REVERT: a 324 GLU cc_start: 0.6987 (OUTLIER) cc_final: 0.6762 (tp30) REVERT: a 476 LYS cc_start: 0.8094 (mmmt) cc_final: 0.7796 (mmmt) REVERT: a 479 SER cc_start: 0.7944 (m) cc_final: 0.7738 (m) REVERT: a 508 LYS cc_start: 0.7597 (pttp) cc_final: 0.6979 (pttp) REVERT: A 41 LYS cc_start: 0.7919 (mttt) cc_final: 0.7434 (mttp) REVERT: A 65 ASP cc_start: 0.6822 (t0) cc_final: 0.6281 (m-30) REVERT: A 72 LEU cc_start: 0.6929 (mt) cc_final: 0.6650 (mp) REVERT: A 89 GLN cc_start: 0.8051 (OUTLIER) cc_final: 0.7847 (tt0) REVERT: A 188 LYS cc_start: 0.7748 (tttt) cc_final: 0.7375 (tmmt) REVERT: A 197 LYS cc_start: 0.7972 (ttpt) cc_final: 0.7661 (tmmt) REVERT: A 201 LYS cc_start: 0.6453 (mttt) cc_final: 0.5980 (mtmm) REVERT: A 211 LYS cc_start: 0.6688 (mttp) cc_final: 0.6242 (mttm) REVERT: A 225 ASN cc_start: 0.7169 (t0) cc_final: 0.6723 (p0) REVERT: A 235 LYS cc_start: 0.7573 (mttt) cc_final: 0.7220 (mmmt) REVERT: A 244 ILE cc_start: 0.8436 (mt) cc_final: 0.8106 (mm) REVERT: A 268 GLU cc_start: 0.7066 (mp0) cc_final: 0.6858 (mp0) REVERT: A 275 LYS cc_start: 0.7578 (ttmt) cc_final: 0.7295 (ttpp) REVERT: A 286 LYS cc_start: 0.6918 (tttm) cc_final: 0.6654 (ttpt) REVERT: A 300 LYS cc_start: 0.7256 (OUTLIER) cc_final: 0.7044 (ptpt) REVERT: A 304 ASP cc_start: 0.6876 (m-30) cc_final: 0.6003 (t0) REVERT: A 322 LYS cc_start: 0.7413 (mppt) cc_final: 0.7098 (mppt) REVERT: A 343 ASN cc_start: 0.7340 (t0) cc_final: 0.7063 (t0) REVERT: A 360 GLU cc_start: 0.8372 (pp20) cc_final: 0.7802 (pp20) REVERT: A 365 LYS cc_start: 0.8231 (ttpp) cc_final: 0.7908 (tptt) REVERT: A 369 ASP cc_start: 0.7014 (m-30) cc_final: 0.6779 (m-30) REVERT: A 398 MET cc_start: 0.7406 (mtp) cc_final: 0.6985 (mtp) REVERT: A 503 ASP cc_start: 0.7644 (t0) cc_final: 0.7396 (OUTLIER) REVERT: A 506 ARG cc_start: 0.7710 (mtm-85) cc_final: 0.7232 (mtm-85) REVERT: A 508 LYS cc_start: 0.7356 (mttt) cc_final: 0.6987 (mptt) REVERT: A 542 ASP cc_start: 0.7278 (t0) cc_final: 0.7028 (t0) REVERT: b 99 SER cc_start: 0.8207 (t) cc_final: 0.7958 (m) REVERT: b 122 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6795 (mm-30) REVERT: b 133 ASP cc_start: 0.7781 (m-30) cc_final: 0.7491 (m-30) REVERT: b 152 ASP cc_start: 0.7283 (m-30) cc_final: 0.7054 (m-30) REVERT: b 175 GLU cc_start: 0.7045 (mm-30) cc_final: 0.6605 (tp30) REVERT: b 217 LYS cc_start: 0.7476 (ptmt) cc_final: 0.7018 (pptt) REVERT: b 228 ASN cc_start: 0.6894 (m-40) cc_final: 0.6041 (m110) REVERT: b 230 LYS cc_start: 0.5962 (mmtt) cc_final: 0.5694 (mppt) REVERT: b 251 LYS cc_start: 0.8330 (mmmm) cc_final: 0.7959 (mmmm) REVERT: b 253 ASP cc_start: 0.6802 (OUTLIER) cc_final: 0.6582 (t0) REVERT: b 270 LYS cc_start: 0.7258 (tttt) cc_final: 0.6848 (ttmt) REVERT: b 275 LYS cc_start: 0.7673 (mttt) cc_final: 0.7192 (tppt) REVERT: b 355 LYS cc_start: 0.7572 (tttt) cc_final: 0.6933 (tptp) REVERT: b 373 THR cc_start: 0.7233 (p) cc_final: 0.7009 (t) REVERT: b 395 THR cc_start: 0.7735 (m) cc_final: 0.7509 (p) REVERT: b 397 GLU cc_start: 0.7475 (tp30) cc_final: 0.7094 (tp30) REVERT: b 457 SER cc_start: 0.7653 (m) cc_final: 0.6988 (p) REVERT: b 458 LYS cc_start: 0.7657 (mttt) cc_final: 0.7043 (mmmm) REVERT: b 473 ASP cc_start: 0.7124 (t0) cc_final: 0.6827 (t0) REVERT: b 508 LEU cc_start: 0.8405 (mt) cc_final: 0.8155 (mm) REVERT: B 40 LYS cc_start: 0.8519 (mmtt) cc_final: 0.7946 (mmmm) REVERT: B 57 THR cc_start: 0.8408 (OUTLIER) cc_final: 0.8159 (m) REVERT: B 82 LYS cc_start: 0.7490 (tttm) cc_final: 0.6730 (ttmm) REVERT: B 86 ASP cc_start: 0.6665 (m-30) cc_final: 0.6370 (m-30) REVERT: B 107 GLU cc_start: 0.7125 (tt0) cc_final: 0.6844 (tt0) REVERT: B 147 THR cc_start: 0.8046 (m) cc_final: 0.7607 (t) REVERT: B 148 MET cc_start: 0.7778 (mtp) cc_final: 0.7249 (mtp) REVERT: B 191 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7438 (mm-30) REVERT: B 235 ASN cc_start: 0.7427 (t0) cc_final: 0.5887 (t160) REVERT: B 270 LYS cc_start: 0.7233 (tttt) cc_final: 0.6929 (ttpp) REVERT: B 339 GLU cc_start: 0.7347 (mt-10) cc_final: 0.6895 (pt0) REVERT: B 347 MET cc_start: 0.8174 (OUTLIER) cc_final: 0.7922 (ttm) REVERT: B 355 LYS cc_start: 0.7907 (tttt) cc_final: 0.7152 (tptt) REVERT: B 458 LYS cc_start: 0.8437 (mttt) cc_final: 0.8154 (mttp) REVERT: B 461 SER cc_start: 0.8396 (m) cc_final: 0.8037 (p) REVERT: B 473 ASP cc_start: 0.7832 (t0) cc_final: 0.7384 (t0) REVERT: d 18 GLN cc_start: 0.7405 (mt0) cc_final: 0.6984 (pt0) REVERT: d 33 ASP cc_start: 0.6504 (m-30) cc_final: 0.6030 (m-30) REVERT: d 39 LEU cc_start: 0.8418 (tp) cc_final: 0.7967 (tm) REVERT: d 66 LYS cc_start: 0.7661 (ptpt) cc_final: 0.7424 (ptpp) REVERT: d 129 LYS cc_start: 0.7707 (tttt) cc_final: 0.6973 (ttpp) REVERT: d 165 GLN cc_start: 0.6405 (mm-40) cc_final: 0.6162 (mt0) REVERT: d 176 ASP cc_start: 0.7260 (m-30) cc_final: 0.6999 (t70) REVERT: d 188 ASN cc_start: 0.7499 (m-40) cc_final: 0.6237 (t0) REVERT: d 245 LYS cc_start: 0.7317 (ptmm) cc_final: 0.6817 (pptt) REVERT: d 308 LEU cc_start: 0.7208 (OUTLIER) cc_final: 0.6874 (mp) REVERT: d 314 LYS cc_start: 0.7558 (pttp) cc_final: 0.7355 (ptmm) REVERT: d 341 GLU cc_start: 0.7504 (mm-30) cc_final: 0.7292 (mm-30) REVERT: d 346 SER cc_start: 0.7786 (t) cc_final: 0.7452 (m) REVERT: d 351 GLU cc_start: 0.7926 (pt0) cc_final: 0.7601 (pt0) REVERT: d 387 ILE cc_start: 0.8282 (mt) cc_final: 0.7774 (pt) REVERT: d 388 ASP cc_start: 0.7562 (m-30) cc_final: 0.7314 (m-30) REVERT: d 428 GLU cc_start: 0.7526 (pt0) cc_final: 0.7309 (pt0) REVERT: d 456 GLU cc_start: 0.6691 (mm-30) cc_final: 0.6482 (mm-30) REVERT: d 474 GLU cc_start: 0.6981 (mm-30) cc_final: 0.6774 (mm-30) REVERT: D 15 GLU cc_start: 0.6400 (mt-10) cc_final: 0.6009 (mp0) REVERT: D 36 ARG cc_start: 0.7393 (ptp90) cc_final: 0.7139 (ptp90) REVERT: D 66 LYS cc_start: 0.7549 (tttt) cc_final: 0.7314 (mttt) REVERT: D 165 GLN cc_start: 0.6759 (OUTLIER) cc_final: 0.6549 (mt0) REVERT: D 231 LYS cc_start: 0.8086 (mttt) cc_final: 0.7526 (ttpp) REVERT: D 245 LYS cc_start: 0.8044 (tttt) cc_final: 0.7598 (tmtt) REVERT: D 309 ASN cc_start: 0.7804 (m-40) cc_final: 0.7425 (m-40) REVERT: D 314 LYS cc_start: 0.8263 (pttp) cc_final: 0.7925 (ptmm) REVERT: D 317 GLU cc_start: 0.6549 (tt0) cc_final: 0.5386 (tm-30) REVERT: D 322 GLU cc_start: 0.7247 (tt0) cc_final: 0.6971 (pm20) REVERT: D 351 GLU cc_start: 0.7012 (tt0) cc_final: 0.6702 (tt0) REVERT: D 367 ARG cc_start: 0.7503 (OUTLIER) cc_final: 0.7256 (ptp-110) REVERT: D 384 ASN cc_start: 0.7750 (m-40) cc_final: 0.6798 (m110) REVERT: D 388 ASP cc_start: 0.7155 (m-30) cc_final: 0.6714 (m-30) REVERT: D 461 ASN cc_start: 0.8160 (t0) cc_final: 0.7847 (t0) REVERT: D 464 LYS cc_start: 0.7873 (mttt) cc_final: 0.7570 (tmtt) REVERT: D 472 LYS cc_start: 0.7323 (mmtt) cc_final: 0.7083 (mtpt) REVERT: D 509 THR cc_start: 0.7778 (m) cc_final: 0.7502 (p) REVERT: D 516 LYS cc_start: 0.7946 (tttp) cc_final: 0.7459 (ttmt) REVERT: e 38 LYS cc_start: 0.6937 (ptpt) cc_final: 0.6470 (ptpt) REVERT: e 39 LYS cc_start: 0.7447 (mttt) cc_final: 0.6683 (mptt) REVERT: e 145 LYS cc_start: 0.7777 (mttt) cc_final: 0.7474 (mtmm) REVERT: e 162 GLU cc_start: 0.6005 (mm-30) cc_final: 0.5749 (mm-30) REVERT: e 225 LYS cc_start: 0.7656 (tppt) cc_final: 0.7040 (mttp) REVERT: e 277 GLU cc_start: 0.7657 (OUTLIER) cc_final: 0.7133 (tm-30) REVERT: e 286 LYS cc_start: 0.7343 (mttp) cc_final: 0.6865 (mppt) REVERT: e 294 GLU cc_start: 0.6858 (OUTLIER) cc_final: 0.6517 (tp30) REVERT: e 297 LYS cc_start: 0.7271 (tttt) cc_final: 0.6571 (mtmt) REVERT: e 299 GLN cc_start: 0.6675 (OUTLIER) cc_final: 0.6465 (mm110) REVERT: e 308 GLU cc_start: 0.7066 (tt0) cc_final: 0.6662 (tt0) REVERT: e 350 GLU cc_start: 0.7232 (mm-30) cc_final: 0.6821 (mp0) REVERT: e 361 ARG cc_start: 0.6279 (mmt-90) cc_final: 0.5900 (mmm-85) REVERT: e 371 LYS cc_start: 0.7969 (OUTLIER) cc_final: 0.7762 (OUTLIER) REVERT: e 396 GLU cc_start: 0.6324 (mm-30) cc_final: 0.5574 (mm-30) REVERT: e 402 LYS cc_start: 0.8045 (mttt) cc_final: 0.7754 (mptt) REVERT: e 418 GLU cc_start: 0.6851 (tp30) cc_final: 0.6382 (tp30) REVERT: e 465 ASP cc_start: 0.7048 (m-30) cc_final: 0.6706 (t0) REVERT: E 39 LYS cc_start: 0.7391 (mttm) cc_final: 0.6946 (mmmt) REVERT: E 41 GLN cc_start: 0.7760 (mt0) cc_final: 0.7443 (mt0) REVERT: E 71 ASP cc_start: 0.7327 (m-30) cc_final: 0.6951 (m-30) REVERT: E 72 LYS cc_start: 0.7872 (OUTLIER) cc_final: 0.7505 (mttm) REVERT: E 73 ILE cc_start: 0.8608 (mt) cc_final: 0.8248 (mm) REVERT: E 151 ASP cc_start: 0.7088 (m-30) cc_final: 0.6710 (m-30) REVERT: E 198 ASP cc_start: 0.8246 (t70) cc_final: 0.7507 (p0) REVERT: E 203 MET cc_start: 0.7010 (ptm) cc_final: 0.6791 (ptp) REVERT: E 222 ASP cc_start: 0.7546 (OUTLIER) cc_final: 0.7342 (t0) REVERT: E 225 LYS cc_start: 0.8052 (mmmt) cc_final: 0.7839 (mmpt) REVERT: E 227 GLN cc_start: 0.7750 (OUTLIER) cc_final: 0.6583 (tm-30) REVERT: E 311 ASP cc_start: 0.7582 (m-30) cc_final: 0.7200 (t0) REVERT: E 314 LYS cc_start: 0.7883 (mmmt) cc_final: 0.7683 (mmmt) REVERT: E 349 GLN cc_start: 0.7290 (tp40) cc_final: 0.6909 (mm110) REVERT: E 373 LYS cc_start: 0.7932 (ptpp) cc_final: 0.7695 (ptmt) REVERT: E 412 ASN cc_start: 0.8175 (t0) cc_final: 0.7720 (t0) REVERT: E 413 LYS cc_start: 0.7936 (OUTLIER) cc_final: 0.7497 (ttpt) REVERT: E 415 ILE cc_start: 0.7695 (mm) cc_final: 0.7378 (mp) REVERT: E 466 GLN cc_start: 0.7275 (OUTLIER) cc_final: 0.7008 (tp40) REVERT: E 521 ASP cc_start: 0.7716 (t0) cc_final: 0.7096 (t0) REVERT: E 535 LYS cc_start: 0.7702 (tttt) cc_final: 0.7170 (ttpp) REVERT: E 547 MET cc_start: 0.8250 (ttp) cc_final: 0.7985 (ttm) REVERT: g 18 ARG cc_start: 0.7382 (mpp80) cc_final: 0.6551 (mmt90) REVERT: g 102 GLU cc_start: 0.6920 (tp30) cc_final: 0.6585 (tp30) REVERT: g 106 GLN cc_start: 0.7618 (OUTLIER) cc_final: 0.7346 (mm-40) REVERT: g 113 GLU cc_start: 0.7726 (tt0) cc_final: 0.7273 (mp0) REVERT: g 115 ASN cc_start: 0.7442 (t0) cc_final: 0.7014 (t0) REVERT: g 123 GLN cc_start: 0.6954 (mt0) cc_final: 0.6531 (mm110) REVERT: g 127 LYS cc_start: 0.7323 (mttt) cc_final: 0.7115 (mttt) REVERT: g 134 GLU cc_start: 0.7513 (tp30) cc_final: 0.7256 (tp30) REVERT: g 137 LYS cc_start: 0.8242 (tttt) cc_final: 0.7791 (ttpt) REVERT: g 251 GLU cc_start: 0.7162 (mt-10) cc_final: 0.6544 (mp0) REVERT: g 260 ASN cc_start: 0.7352 (m-40) cc_final: 0.6797 (t0) REVERT: g 261 ILE cc_start: 0.8328 (mt) cc_final: 0.8005 (mp) REVERT: g 264 GLU cc_start: 0.7554 (tt0) cc_final: 0.7096 (tm-30) REVERT: g 265 LYS cc_start: 0.8405 (mttt) cc_final: 0.7828 (mtmm) REVERT: g 299 LYS cc_start: 0.7407 (mmtt) cc_final: 0.7112 (mmtp) REVERT: g 303 ASP cc_start: 0.7830 (m-30) cc_final: 0.7426 (m-30) REVERT: g 318 ARG cc_start: 0.7754 (ptt180) cc_final: 0.7032 (ptm160) REVERT: g 343 LEU cc_start: 0.8031 (mp) cc_final: 0.7819 (mp) REVERT: g 356 LYS cc_start: 0.6521 (tttt) cc_final: 0.6183 (pptt) REVERT: g 457 GLN cc_start: 0.7200 (OUTLIER) cc_final: 0.6800 (mp10) REVERT: g 458 ASP cc_start: 0.7008 (m-30) cc_final: 0.6436 (t0) REVERT: g 499 GLN cc_start: 0.7943 (OUTLIER) cc_final: 0.7404 (pt0) REVERT: g 525 ILE cc_start: 0.8042 (tp) cc_final: 0.7806 (tp) REVERT: g 566 LYS cc_start: 0.7745 (mmtt) cc_final: 0.7531 (mmmt) REVERT: g 575 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7522 (mm-30) REVERT: g 588 SER cc_start: 0.6768 (p) cc_final: 0.6494 (m) REVERT: G 46 LYS cc_start: 0.7752 (OUTLIER) cc_final: 0.7353 (mptt) REVERT: G 80 GLU cc_start: 0.7670 (mm-30) cc_final: 0.7243 (mm-30) REVERT: G 102 GLU cc_start: 0.6401 (mm-30) cc_final: 0.6136 (tp30) REVERT: G 106 GLN cc_start: 0.7604 (tp-100) cc_final: 0.7384 (tp-100) REVERT: G 127 LYS cc_start: 0.7800 (mttt) cc_final: 0.7388 (mtmm) REVERT: G 134 GLU cc_start: 0.7084 (tp30) cc_final: 0.6671 (tm-30) REVERT: G 169 GLU cc_start: 0.8081 (tt0) cc_final: 0.7606 (pm20) REVERT: G 173 GLU cc_start: 0.7475 (tp30) cc_final: 0.6978 (mm-30) REVERT: G 199 ASP cc_start: 0.7707 (p0) cc_final: 0.6380 (p0) REVERT: G 234 MET cc_start: 0.7407 (OUTLIER) cc_final: 0.6550 (mtt) REVERT: G 251 GLU cc_start: 0.7235 (mt-10) cc_final: 0.6561 (pm20) REVERT: G 282 LEU cc_start: 0.8003 (tt) cc_final: 0.7663 (tm) REVERT: G 298 GLU cc_start: 0.6559 (tt0) cc_final: 0.6070 (tt0) REVERT: G 299 LYS cc_start: 0.7931 (mmtm) cc_final: 0.7668 (mtpp) REVERT: G 311 LYS cc_start: 0.7877 (mmmt) cc_final: 0.7536 (mmmt) REVERT: G 435 LYS cc_start: 0.7543 (mttt) cc_final: 0.6727 (mmmt) REVERT: G 445 SER cc_start: 0.7532 (p) cc_final: 0.7179 (p) REVERT: G 486 LYS cc_start: 0.7338 (mmtt) cc_final: 0.7113 (mmmm) REVERT: G 499 GLN cc_start: 0.7609 (pt0) cc_final: 0.7358 (pp30) REVERT: G 534 LYS cc_start: 0.7369 (tptt) cc_final: 0.7162 (tptt) REVERT: G 547 ASP cc_start: 0.8191 (m-30) cc_final: 0.7848 (m-30) REVERT: G 570 VAL cc_start: 0.7793 (t) cc_final: 0.7562 (m) REVERT: G 571 LYS cc_start: 0.7410 (mttt) cc_final: 0.7095 (mtmm) REVERT: h 10 ILE cc_start: 0.6274 (OUTLIER) cc_final: 0.5413 (tt) REVERT: h 28 SER cc_start: 0.7837 (m) cc_final: 0.7540 (p) REVERT: h 59 LYS cc_start: 0.8107 (tptt) cc_final: 0.7770 (tptt) REVERT: h 71 LYS cc_start: 0.7648 (mmmt) cc_final: 0.6933 (ptmm) REVERT: h 107 GLU cc_start: 0.7020 (tp30) cc_final: 0.6531 (tp30) REVERT: h 110 LYS cc_start: 0.7428 (tttt) cc_final: 0.7026 (ttmt) REVERT: h 127 LYS cc_start: 0.7939 (tttt) cc_final: 0.7616 (ttpt) REVERT: h 170 LEU cc_start: 0.8238 (mt) cc_final: 0.7826 (mt) REVERT: h 184 ASP cc_start: 0.7528 (m-30) cc_final: 0.7274 (p0) REVERT: h 190 ASP cc_start: 0.7308 (OUTLIER) cc_final: 0.7074 (p0) REVERT: h 240 LYS cc_start: 0.7508 (mmtt) cc_final: 0.6847 (mmmt) REVERT: h 390 GLU cc_start: 0.7171 (tt0) cc_final: 0.6914 (tt0) REVERT: h 407 LYS cc_start: 0.8282 (mttt) cc_final: 0.7891 (mmtm) REVERT: h 426 ASP cc_start: 0.7492 (m-30) cc_final: 0.7153 (m-30) REVERT: h 465 LEU cc_start: 0.6469 (OUTLIER) cc_final: 0.6118 (mt) REVERT: h 479 TYR cc_start: 0.8023 (OUTLIER) cc_final: 0.7010 (t80) REVERT: h 501 LEU cc_start: 0.7857 (OUTLIER) cc_final: 0.7601 (mt) REVERT: H 110 LYS cc_start: 0.7025 (tttt) cc_final: 0.6655 (ttpp) REVERT: H 113 LYS cc_start: 0.7751 (OUTLIER) cc_final: 0.7300 (ttpt) REVERT: H 159 GLU cc_start: 0.4704 (mp0) cc_final: 0.3915 (mp0) REVERT: H 202 LYS cc_start: 0.8045 (mmtt) cc_final: 0.7565 (mtpt) REVERT: H 203 LYS cc_start: 0.8426 (mtmm) cc_final: 0.8065 (mttm) REVERT: H 240 LYS cc_start: 0.7222 (mttt) cc_final: 0.6784 (mtpp) REVERT: H 263 HIS cc_start: 0.7576 (m90) cc_final: 0.6235 (m170) REVERT: H 277 LEU cc_start: 0.7380 (mt) cc_final: 0.6911 (mt) REVERT: H 280 GLU cc_start: 0.7392 (tp30) cc_final: 0.7181 (mm-30) REVERT: H 281 LYS cc_start: 0.7949 (mttt) cc_final: 0.7432 (mtmm) REVERT: H 353 GLU cc_start: 0.6540 (tt0) cc_final: 0.6258 (tp30) REVERT: H 355 MET cc_start: 0.6338 (ptm) cc_final: 0.6044 (ptm) REVERT: H 398 MET cc_start: 0.7327 (mmm) cc_final: 0.7066 (mmm) REVERT: H 407 LYS cc_start: 0.8069 (mttt) cc_final: 0.7554 (mmtt) REVERT: H 444 LYS cc_start: 0.7858 (pttp) cc_final: 0.7598 (pttt) REVERT: H 467 LYS cc_start: 0.7728 (mttt) cc_final: 0.7414 (mppt) REVERT: H 522 GLU cc_start: 0.7308 (tt0) cc_final: 0.7098 (tt0) REVERT: q 7 GLN cc_start: 0.7137 (tt0) cc_final: 0.6739 (tp40) REVERT: q 31 SER cc_start: 0.6809 (OUTLIER) cc_final: 0.6416 (p) REVERT: q 61 LYS cc_start: 0.7741 (tttt) cc_final: 0.7328 (tttt) REVERT: q 116 LYS cc_start: 0.7342 (tttt) cc_final: 0.6987 (ttmm) REVERT: q 136 LYS cc_start: 0.7215 (mttt) cc_final: 0.6552 (ttmm) REVERT: q 140 LYS cc_start: 0.7439 (mttt) cc_final: 0.6943 (mmtm) REVERT: q 153 LYS cc_start: 0.7786 (mtmt) cc_final: 0.7054 (mmpt) REVERT: q 164 LYS cc_start: 0.8191 (tttp) cc_final: 0.7922 (tttt) REVERT: q 172 TYR cc_start: 0.7956 (t80) cc_final: 0.7665 (t80) REVERT: q 224 LYS cc_start: 0.7639 (mttt) cc_final: 0.7165 (mtpp) REVERT: q 246 LYS cc_start: 0.7643 (mttt) cc_final: 0.7338 (mttt) REVERT: q 281 GLU cc_start: 0.7025 (mm-30) cc_final: 0.6577 (mt-10) REVERT: q 294 MET cc_start: 0.7730 (mmm) cc_final: 0.7526 (mmm) REVERT: q 328 GLU cc_start: 0.7201 (pt0) cc_final: 0.6970 (mm-30) REVERT: q 354 LEU cc_start: 0.8574 (mp) cc_final: 0.8194 (mm) REVERT: q 359 LYS cc_start: 0.7033 (pttt) cc_final: 0.6528 (ptpt) REVERT: q 409 LYS cc_start: 0.8145 (tttt) cc_final: 0.7479 (tptp) REVERT: q 436 LYS cc_start: 0.8233 (mttt) cc_final: 0.8020 (ttmm) REVERT: q 439 GLU cc_start: 0.8136 (mp0) cc_final: 0.7813 (mp0) REVERT: q 457 GLU cc_start: 0.7368 (mt-10) cc_final: 0.7068 (mt-10) REVERT: q 542 ASP cc_start: 0.7638 (m-30) cc_final: 0.7356 (m-30) REVERT: q 543 GLN cc_start: 0.8350 (tt0) cc_final: 0.8040 (tt0) REVERT: q 548 LYS cc_start: 0.7855 (tttt) cc_final: 0.6985 (ttpp) REVERT: Q 41 MET cc_start: 0.7947 (ttp) cc_final: 0.7474 (ttp) REVERT: Q 90 GLU cc_start: 0.7410 (tp30) cc_final: 0.7148 (mm-30) REVERT: Q 128 ILE cc_start: 0.7642 (OUTLIER) cc_final: 0.7374 (mt) REVERT: Q 136 LYS cc_start: 0.7636 (mttt) cc_final: 0.7209 (mtpp) REVERT: Q 140 LYS cc_start: 0.8045 (mttt) cc_final: 0.7616 (mmtt) REVERT: Q 158 GLU cc_start: 0.6955 (pp20) cc_final: 0.5557 (mm-30) REVERT: Q 211 LYS cc_start: 0.8561 (mppt) cc_final: 0.8202 (mtmm) REVERT: Q 226 MET cc_start: 0.7734 (ttm) cc_final: 0.7483 (ttm) REVERT: Q 246 LYS cc_start: 0.7086 (mttt) cc_final: 0.6713 (mttt) REVERT: Q 255 ASP cc_start: 0.7281 (t0) cc_final: 0.6979 (t0) REVERT: Q 264 THR cc_start: 0.7359 (OUTLIER) cc_final: 0.6780 (m) REVERT: Q 299 ILE cc_start: 0.7887 (mt) cc_final: 0.7564 (mm) REVERT: Q 359 LYS cc_start: 0.6344 (mttt) cc_final: 0.6136 (ptpt) REVERT: Q 371 PHE cc_start: 0.7214 (OUTLIER) cc_final: 0.6195 (m-80) REVERT: Q 436 LYS cc_start: 0.8143 (mttt) cc_final: 0.7821 (mmmt) REVERT: Q 437 TYR cc_start: 0.8235 (t80) cc_final: 0.7925 (t80) REVERT: Q 445 LEU cc_start: 0.8588 (tp) cc_final: 0.8281 (tm) REVERT: Q 497 LYS cc_start: 0.8448 (mmtt) cc_final: 0.8139 (mmtp) REVERT: Q 544 ILE cc_start: 0.7778 (mt) cc_final: 0.7542 (mt) REVERT: z 9 LYS cc_start: 0.7806 (mttt) cc_final: 0.7509 (mmmm) REVERT: z 60 LYS cc_start: 0.7680 (tptp) cc_final: 0.7205 (tppt) REVERT: z 127 LYS cc_start: 0.7426 (mttt) cc_final: 0.7225 (mtmm) REVERT: z 131 LYS cc_start: 0.7846 (mttt) cc_final: 0.7620 (mtmm) REVERT: z 151 LEU cc_start: 0.7688 (OUTLIER) cc_final: 0.7282 (mt) REVERT: z 234 LEU cc_start: 0.7161 (tp) cc_final: 0.6852 (tp) REVERT: z 299 LYS cc_start: 0.7200 (OUTLIER) cc_final: 0.6413 (mttm) REVERT: z 321 LYS cc_start: 0.8286 (mttt) cc_final: 0.7683 (mtpp) REVERT: z 335 GLU cc_start: 0.7535 (tt0) cc_final: 0.6868 (tm-30) REVERT: z 445 GLU cc_start: 0.6783 (tt0) cc_final: 0.6537 (tp30) REVERT: z 456 LYS cc_start: 0.7523 (mttt) cc_final: 0.7286 (mtpp) REVERT: z 487 ARG cc_start: 0.7516 (ttp80) cc_final: 0.7310 (ttp80) REVERT: z 528 LEU cc_start: 0.8870 (mt) cc_final: 0.8605 (mp) REVERT: Z 11 GLU cc_start: 0.7066 (mt-10) cc_final: 0.6662 (mp0) REVERT: Z 34 GLU cc_start: 0.6421 (tt0) cc_final: 0.6114 (tt0) REVERT: Z 35 THR cc_start: 0.7616 (p) cc_final: 0.6916 (t) REVERT: Z 42 THR cc_start: 0.7840 (p) cc_final: 0.7142 (p) REVERT: Z 100 GLU cc_start: 0.7199 (tp30) cc_final: 0.6605 (tp30) REVERT: Z 131 LYS cc_start: 0.8143 (mttt) cc_final: 0.7527 (mtmp) REVERT: Z 241 GLU cc_start: 0.4378 (OUTLIER) cc_final: 0.3759 (tm-30) REVERT: Z 260 ASP cc_start: 0.7744 (m-30) cc_final: 0.7223 (m-30) REVERT: Z 271 ASP cc_start: 0.7132 (m-30) cc_final: 0.6427 (t70) REVERT: Z 276 LYS cc_start: 0.7119 (mmtt) cc_final: 0.6692 (mtmt) REVERT: Z 335 GLU cc_start: 0.5984 (mt-10) cc_final: 0.5650 (mt-10) REVERT: Z 392 LYS cc_start: 0.7194 (tttt) cc_final: 0.6900 (tptp) REVERT: Z 396 ARG cc_start: 0.6986 (ttt180) cc_final: 0.6743 (ttp80) REVERT: Z 431 MET cc_start: 0.6973 (mmp) cc_final: 0.6581 (mpp) REVERT: Z 439 LYS cc_start: 0.7916 (mmtt) cc_final: 0.7683 (mppt) REVERT: Z 441 LYS cc_start: 0.7807 (ttpp) cc_final: 0.7332 (ptpp) REVERT: Z 492 ASP cc_start: 0.7092 (t0) cc_final: 0.6764 (OUTLIER) outliers start: 307 outliers final: 99 residues processed: 2090 average time/residue: 1.4716 time to fit residues: 3948.9768 Evaluate side-chains 1617 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 1485 time to evaluate : 5.516 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 172 ASP Chi-restraints excluded: chain a residue 226 CYS Chi-restraints excluded: chain a residue 324 GLU Chi-restraints excluded: chain a residue 352 SER Chi-restraints excluded: chain a residue 383 SER Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 502 LEU Chi-restraints excluded: chain A residue 89 GLN Chi-restraints excluded: chain A residue 300 LYS Chi-restraints excluded: chain A residue 383 SER Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain b residue 5 ILE Chi-restraints excluded: chain b residue 176 LEU Chi-restraints excluded: chain b residue 249 LYS Chi-restraints excluded: chain b residue 253 ASP Chi-restraints excluded: chain b residue 269 MET Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain B residue 57 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 347 MET Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 216 THR Chi-restraints excluded: chain d residue 308 LEU 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 460 LEU Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 165 GLN Chi-restraints excluded: chain D residue 166 TYR Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 249 GLU Chi-restraints excluded: chain D residue 284 ASN Chi-restraints excluded: chain D residue 325 SER Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 377 VAL Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 504 SER Chi-restraints excluded: chain e residue 179 PHE 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 294 GLU Chi-restraints excluded: chain e residue 299 GLN 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 72 LYS Chi-restraints excluded: chain E residue 181 LEU Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 227 GLN Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 413 LYS Chi-restraints excluded: chain E residue 466 GLN Chi-restraints excluded: chain g residue 23 SER Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 106 GLN Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 310 LEU Chi-restraints excluded: chain g residue 456 LEU Chi-restraints excluded: chain g residue 457 GLN Chi-restraints excluded: chain g residue 499 GLN Chi-restraints excluded: chain G residue 46 LYS Chi-restraints excluded: chain G residue 68 ILE Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 234 MET Chi-restraints excluded: chain G residue 337 VAL Chi-restraints excluded: chain G residue 473 SER Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 122 SER Chi-restraints excluded: chain h residue 123 HIS Chi-restraints excluded: chain h residue 161 CYS Chi-restraints excluded: chain h residue 190 ASP Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 383 GLU Chi-restraints excluded: chain h residue 437 MET Chi-restraints excluded: chain h residue 465 LEU Chi-restraints excluded: chain h residue 479 TYR Chi-restraints excluded: chain h residue 482 VAL Chi-restraints excluded: chain h residue 501 LEU 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 179 VAL Chi-restraints excluded: chain H residue 309 ASP Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain q residue 31 SER Chi-restraints excluded: chain q residue 66 ASN Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain q residue 167 ILE Chi-restraints excluded: chain q residue 174 SER 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 517 ILE Chi-restraints excluded: chain Q residue 37 GLU Chi-restraints excluded: chain Q residue 128 ILE 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 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 517 ILE Chi-restraints excluded: chain z residue 16 ASP Chi-restraints excluded: chain z residue 151 LEU Chi-restraints excluded: chain z residue 162 VAL Chi-restraints excluded: chain z residue 299 LYS Chi-restraints excluded: chain z residue 379 LEU Chi-restraints excluded: chain z residue 412 ILE Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 533 LEU Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain Z residue 240 LEU Chi-restraints excluded: chain Z residue 241 GLU Chi-restraints excluded: chain Z residue 385 HIS 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: 7.9990 chunk 211 optimal weight: 0.0000 chunk 766 optimal weight: 5.9990 chunk 828 optimal weight: 6.9990 chunk 683 optimal weight: 0.8980 chunk 760 optimal weight: 0.6980 chunk 261 optimal weight: 5.9990 chunk 615 optimal weight: 2.9990 overall best weight: 1.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 209 HIS ** A 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 88 GLN A 90 GLN A 269 GLN b 79 ASN b 168 GLN b 194 GLN b 221 ASN b 282 ASN b 304 ASN B 112 GLN B 296 GLN B 393 GLN ** B 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 59 ASN ** d 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 359 ASN e 466 GLN e 537 GLN E 303 GLN E 338 ASN E 353 HIS E 383 GLN ** g 325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 455 ASN g 498 GLN ** g 530 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 535 HIS ** g 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 279 GLN ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 345 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 92 GLN ** q 311 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 446 GLN Q 10 ASN Q 52 ASN Q 79 HIS Q 129 GLN ** Q 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 283 GLN Q 391 GLN Q 516 ASN z 69 GLN z 110 GLN ** z 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 217 HIS Z 237 ASN Z 313 ASN Z 329 GLN ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6999 moved from start: 0.4602 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 66226 Z= 0.222 Angle : 0.600 13.167 89403 Z= 0.292 Chirality : 0.043 0.207 10679 Planarity : 0.004 0.051 11436 Dihedral : 6.870 142.062 9162 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 10.54 Ramachandran Plot: Outliers : 0.15 % Allowed : 2.81 % Favored : 97.03 % Rotamer: Outliers : 5.12 % Allowed : 17.98 % Favored : 76.90 % 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: -0.69 (0.08), residues: 8456 helix: -0.41 (0.08), residues: 3936 sheet: 0.46 (0.16), residues: 984 loop : -0.59 (0.10), residues: 3536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP G 269 HIS 0.035 0.001 HIS h 123 PHE 0.014 0.001 PHE h 224 TYR 0.018 0.002 TYR b 124 ARG 0.009 0.001 ARG b 14 *********************** 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 2056 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 1688 time to evaluate : 5.644 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 18 GLU cc_start: 0.7293 (tt0) cc_final: 0.6865 (pm20) REVERT: a 23 ASP cc_start: 0.6603 (m-30) cc_final: 0.6393 (t0) REVERT: a 63 THR cc_start: 0.7434 (m) cc_final: 0.7164 (p) REVERT: a 81 LYS cc_start: 0.7415 (mttt) cc_final: 0.6762 (mmtm) REVERT: a 107 GLU cc_start: 0.7046 (tp30) cc_final: 0.6828 (tp30) REVERT: a 110 LYS cc_start: 0.7504 (tttt) cc_final: 0.7071 (ttpp) REVERT: a 138 ARG cc_start: 0.7369 (ttp80) cc_final: 0.7103 (mtm-85) REVERT: a 161 LYS cc_start: 0.7431 (mttt) cc_final: 0.7043 (mttp) REVERT: a 164 MET cc_start: 0.7833 (mmt) cc_final: 0.6705 (mmt) REVERT: a 211 LYS cc_start: 0.6792 (mttt) cc_final: 0.6379 (mmtm) REVERT: a 248 ASP cc_start: 0.7555 (m-30) cc_final: 0.6966 (t0) REVERT: a 261 GLN cc_start: 0.6303 (pt0) cc_final: 0.5694 (pm20) REVERT: a 300 LYS cc_start: 0.6961 (mmtt) cc_final: 0.6432 (mmtp) REVERT: a 305 LEU cc_start: 0.7787 (mt) cc_final: 0.7541 (tm) REVERT: a 476 LYS cc_start: 0.8206 (mmmt) cc_final: 0.7144 (mmmt) REVERT: a 479 SER cc_start: 0.7885 (m) cc_final: 0.7639 (m) REVERT: a 480 TYR cc_start: 0.7826 (m-80) cc_final: 0.7031 (m-80) REVERT: a 508 LYS cc_start: 0.7849 (pttp) cc_final: 0.7648 (ptmm) REVERT: A 41 LYS cc_start: 0.7935 (mttt) cc_final: 0.7358 (mtpt) REVERT: A 65 ASP cc_start: 0.6914 (t0) cc_final: 0.6588 (m-30) REVERT: A 72 LEU cc_start: 0.7230 (mt) cc_final: 0.6891 (mp) REVERT: A 85 GLU cc_start: 0.7109 (mt-10) cc_final: 0.6663 (mm-30) REVERT: A 114 GLU cc_start: 0.7257 (pp20) cc_final: 0.6990 (mp0) REVERT: A 188 LYS cc_start: 0.8035 (tttt) cc_final: 0.7634 (tmmt) REVERT: A 197 LYS cc_start: 0.8004 (ttpt) cc_final: 0.7636 (pttm) REVERT: A 201 LYS cc_start: 0.6742 (mttt) cc_final: 0.6282 (mtmt) REVERT: A 211 LYS cc_start: 0.7313 (mttp) cc_final: 0.6844 (mttp) REVERT: A 212 SER cc_start: 0.7319 (p) cc_final: 0.7118 (t) REVERT: A 225 ASN cc_start: 0.7192 (t0) cc_final: 0.6769 (p0) REVERT: A 235 LYS cc_start: 0.7579 (mttt) cc_final: 0.7275 (mmtm) REVERT: A 244 ILE cc_start: 0.8406 (mt) cc_final: 0.8095 (mm) REVERT: A 275 LYS cc_start: 0.7581 (ttmt) cc_final: 0.7329 (ttpp) REVERT: A 286 LYS cc_start: 0.7047 (tttm) cc_final: 0.6738 (ttpt) REVERT: A 304 ASP cc_start: 0.7018 (m-30) cc_final: 0.6657 (t70) REVERT: A 322 LYS cc_start: 0.7673 (mppt) cc_final: 0.7139 (mppt) REVERT: A 343 ASN cc_start: 0.7468 (t0) cc_final: 0.7027 (t0) REVERT: A 365 LYS cc_start: 0.8275 (ttpp) cc_final: 0.7962 (tptt) REVERT: A 369 ASP cc_start: 0.6980 (m-30) cc_final: 0.6666 (m-30) REVERT: A 398 MET cc_start: 0.7474 (mtp) cc_final: 0.7219 (mtp) REVERT: A 506 ARG cc_start: 0.7740 (mtm-85) cc_final: 0.7255 (mtm-85) REVERT: A 508 LYS cc_start: 0.7549 (mttt) cc_final: 0.7147 (mptt) REVERT: A 519 GLU cc_start: 0.7289 (tt0) cc_final: 0.6851 (mt-10) REVERT: b 34 LYS cc_start: 0.8170 (OUTLIER) cc_final: 0.7958 (ttmt) REVERT: b 65 LYS cc_start: 0.7701 (mttt) cc_final: 0.7363 (mtmm) REVERT: b 99 SER cc_start: 0.8065 (t) cc_final: 0.7806 (m) REVERT: b 122 GLU cc_start: 0.7120 (mt-10) cc_final: 0.6749 (mm-30) REVERT: b 137 LYS cc_start: 0.8514 (mtpm) cc_final: 0.8238 (mtmm) REVERT: b 175 GLU cc_start: 0.7101 (mm-30) cc_final: 0.6698 (tp30) REVERT: b 217 LYS cc_start: 0.7810 (ptmt) cc_final: 0.7338 (tttp) REVERT: b 228 ASN cc_start: 0.7401 (m-40) cc_final: 0.6574 (m110) REVERT: b 263 LYS cc_start: 0.6998 (tttm) cc_final: 0.6735 (tmtt) REVERT: b 265 GLU cc_start: 0.7522 (tm-30) cc_final: 0.7195 (tt0) REVERT: b 270 LYS cc_start: 0.7304 (tttt) cc_final: 0.6950 (ttmt) REVERT: b 355 LYS cc_start: 0.7570 (tttt) cc_final: 0.7085 (tptp) REVERT: b 373 THR cc_start: 0.6990 (p) cc_final: 0.6722 (t) REVERT: b 411 MET cc_start: 0.8322 (mtp) cc_final: 0.7937 (mtt) REVERT: b 413 LYS cc_start: 0.7450 (tttm) cc_final: 0.7237 (tttp) REVERT: b 458 LYS cc_start: 0.7785 (mttt) cc_final: 0.7504 (mmmm) REVERT: b 473 ASP cc_start: 0.7364 (t0) cc_final: 0.6637 (t0) REVERT: b 476 ASN cc_start: 0.7679 (m-40) cc_final: 0.7020 (m110) REVERT: B 4 GLN cc_start: 0.7029 (OUTLIER) cc_final: 0.6750 (tt0) REVERT: B 9 GLN cc_start: 0.8231 (mt0) cc_final: 0.7545 (mt0) REVERT: B 40 LYS cc_start: 0.8724 (mmtt) cc_final: 0.8064 (mmmm) REVERT: B 42 MET cc_start: 0.8362 (mmt) cc_final: 0.7661 (mmt) REVERT: B 82 LYS cc_start: 0.7435 (tttm) cc_final: 0.6654 (ttmm) REVERT: B 86 ASP cc_start: 0.6756 (m-30) cc_final: 0.6344 (m-30) REVERT: B 107 GLU cc_start: 0.7242 (tt0) cc_final: 0.6953 (tt0) REVERT: B 122 GLU cc_start: 0.6966 (mt-10) cc_final: 0.6707 (pt0) REVERT: B 145 ASP cc_start: 0.6790 (t0) cc_final: 0.6352 (m-30) REVERT: B 147 THR cc_start: 0.8217 (m) cc_final: 0.7959 (t) REVERT: B 148 MET cc_start: 0.7771 (mtp) cc_final: 0.7444 (mtp) REVERT: B 191 GLU cc_start: 0.7981 (mm-30) cc_final: 0.7583 (mm-30) REVERT: B 263 LYS cc_start: 0.7164 (tttt) cc_final: 0.6881 (tmtt) REVERT: B 267 GLU cc_start: 0.7242 (mm-30) cc_final: 0.6956 (mm-30) REVERT: B 270 LYS cc_start: 0.7267 (tttt) cc_final: 0.6896 (ttpp) REVERT: B 339 GLU cc_start: 0.7307 (mt-10) cc_final: 0.7082 (mm-30) REVERT: B 347 MET cc_start: 0.8278 (OUTLIER) cc_final: 0.8033 (ttm) REVERT: B 355 LYS cc_start: 0.8036 (tttt) cc_final: 0.7181 (tptp) REVERT: B 360 LYS cc_start: 0.7613 (pttt) cc_final: 0.7301 (pttt) REVERT: B 458 LYS cc_start: 0.8502 (mttt) cc_final: 0.8160 (mttp) REVERT: B 461 SER cc_start: 0.8353 (m) cc_final: 0.8048 (p) REVERT: B 473 ASP cc_start: 0.7897 (t0) cc_final: 0.7455 (t0) REVERT: B 481 ASP cc_start: 0.8168 (t70) cc_final: 0.7805 (t0) REVERT: d 15 GLU cc_start: 0.6770 (pt0) cc_final: 0.6404 (pt0) REVERT: d 18 GLN cc_start: 0.7477 (mt0) cc_final: 0.7030 (pt0) REVERT: d 33 ASP cc_start: 0.6695 (m-30) cc_final: 0.6446 (m-30) REVERT: d 37 THR cc_start: 0.8717 (OUTLIER) cc_final: 0.8408 (m) REVERT: d 49 LYS cc_start: 0.7670 (tttt) cc_final: 0.7082 (ttpp) REVERT: d 129 LYS cc_start: 0.7694 (tttt) cc_final: 0.6978 (ttpp) REVERT: d 165 GLN cc_start: 0.6574 (mm-40) cc_final: 0.6318 (mt0) REVERT: d 176 ASP cc_start: 0.7259 (m-30) cc_final: 0.7012 (t0) REVERT: d 188 ASN cc_start: 0.7581 (m-40) cc_final: 0.6351 (t0) REVERT: d 233 LYS cc_start: 0.7293 (mttt) cc_final: 0.6995 (mttp) REVERT: d 322 GLU cc_start: 0.7373 (OUTLIER) cc_final: 0.7065 (mm-30) REVERT: d 335 ASP cc_start: 0.7626 (t70) cc_final: 0.7292 (t70) REVERT: d 346 SER cc_start: 0.7904 (t) cc_final: 0.7543 (m) REVERT: d 351 GLU cc_start: 0.7996 (pt0) cc_final: 0.7551 (pt0) REVERT: d 362 ARG cc_start: 0.7974 (OUTLIER) cc_final: 0.7729 (mpp80) REVERT: d 388 ASP cc_start: 0.7629 (m-30) cc_final: 0.7426 (m-30) REVERT: d 456 GLU cc_start: 0.7073 (mm-30) cc_final: 0.6580 (mm-30) REVERT: d 462 SER cc_start: 0.8066 (t) cc_final: 0.7836 (p) REVERT: d 464 LYS cc_start: 0.7970 (mttt) cc_final: 0.7440 (mtmt) REVERT: d 468 GLU cc_start: 0.7396 (mt-10) cc_final: 0.7190 (mt-10) REVERT: d 485 ARG cc_start: 0.7510 (ptt90) cc_final: 0.6869 (tmm-80) REVERT: d 516 LYS cc_start: 0.8298 (ttpt) cc_final: 0.7715 (ttmm) REVERT: D 15 GLU cc_start: 0.6744 (mt-10) cc_final: 0.6287 (mp0) REVERT: D 36 ARG cc_start: 0.7388 (ptp90) cc_final: 0.7143 (ptp90) REVERT: D 66 LYS cc_start: 0.7753 (tttt) cc_final: 0.7511 (mttt) REVERT: D 168 SER cc_start: 0.8351 (t) cc_final: 0.8125 (m) REVERT: D 193 ASP cc_start: 0.7495 (m-30) cc_final: 0.7252 (m-30) REVERT: D 231 LYS cc_start: 0.7973 (mttt) cc_final: 0.7396 (ttpp) REVERT: D 245 LYS cc_start: 0.8111 (tttt) cc_final: 0.7640 (tmtt) REVERT: D 249 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.7112 (tm-30) REVERT: D 309 ASN cc_start: 0.7993 (m-40) cc_final: 0.7596 (m-40) REVERT: D 314 LYS cc_start: 0.8250 (pttp) cc_final: 0.7861 (ptpt) REVERT: D 322 GLU cc_start: 0.7282 (tt0) cc_final: 0.6980 (pm20) REVERT: D 340 THR cc_start: 0.8341 (OUTLIER) cc_final: 0.7987 (p) REVERT: D 351 GLU cc_start: 0.7167 (tt0) cc_final: 0.6834 (tt0) REVERT: D 384 ASN cc_start: 0.7792 (m-40) cc_final: 0.6812 (m110) REVERT: D 388 ASP cc_start: 0.7220 (m-30) cc_final: 0.6771 (m-30) REVERT: D 461 ASN cc_start: 0.8202 (t0) cc_final: 0.7818 (t0) REVERT: D 464 LYS cc_start: 0.8082 (mttt) cc_final: 0.7690 (tmtt) REVERT: D 472 LYS cc_start: 0.7583 (mmtt) cc_final: 0.7351 (mtpt) REVERT: D 509 THR cc_start: 0.7892 (m) cc_final: 0.7396 (p) REVERT: D 516 LYS cc_start: 0.7997 (tttp) cc_final: 0.7579 (ttmt) REVERT: e 34 ASP cc_start: 0.5963 (t0) cc_final: 0.5522 (t0) REVERT: e 38 LYS cc_start: 0.7290 (ptpt) cc_final: 0.6846 (ptpt) REVERT: e 39 LYS cc_start: 0.7728 (mttt) cc_final: 0.6889 (mptt) REVERT: e 47 LYS cc_start: 0.7352 (mptm) cc_final: 0.6753 (mmpt) REVERT: e 145 LYS cc_start: 0.7892 (mttt) cc_final: 0.7530 (mtmm) REVERT: e 160 LYS cc_start: 0.7727 (tptt) cc_final: 0.7441 (tppp) REVERT: e 185 LYS cc_start: 0.7594 (mttt) cc_final: 0.7371 (mttp) REVERT: e 225 LYS cc_start: 0.7746 (tppt) cc_final: 0.7206 (mptp) REVERT: e 247 LYS cc_start: 0.7588 (OUTLIER) cc_final: 0.7075 (mttt) REVERT: e 268 LYS cc_start: 0.6834 (mmtt) cc_final: 0.6229 (mttt) REVERT: e 277 GLU cc_start: 0.7605 (OUTLIER) cc_final: 0.7180 (tm-30) REVERT: e 280 LYS cc_start: 0.7897 (OUTLIER) cc_final: 0.7604 (ptmt) REVERT: e 286 LYS cc_start: 0.7438 (mttp) cc_final: 0.6995 (mttp) REVERT: e 294 GLU cc_start: 0.6977 (OUTLIER) cc_final: 0.6590 (tp30) REVERT: e 297 LYS cc_start: 0.7234 (tttt) cc_final: 0.6594 (mtmt) REVERT: e 299 GLN cc_start: 0.6723 (OUTLIER) cc_final: 0.6444 (mm110) REVERT: e 311 ASP cc_start: 0.7267 (m-30) cc_final: 0.6855 (m-30) REVERT: e 315 LYS cc_start: 0.8437 (mmtt) cc_final: 0.8108 (mmtt) REVERT: e 327 PHE cc_start: 0.7878 (m-80) cc_final: 0.7264 (m-80) REVERT: e 344 ARG cc_start: 0.7857 (ptt180) cc_final: 0.7611 (ptm160) REVERT: e 350 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6840 (mp0) REVERT: e 361 ARG cc_start: 0.6681 (mmt-90) cc_final: 0.6236 (mmm-85) REVERT: e 371 LYS cc_start: 0.8054 (OUTLIER) cc_final: 0.7778 (OUTLIER) REVERT: e 402 LYS cc_start: 0.8167 (mttt) cc_final: 0.7857 (mttt) REVERT: e 535 LYS cc_start: 0.7638 (OUTLIER) cc_final: 0.7367 (ttpp) REVERT: E 39 LYS cc_start: 0.7660 (mttm) cc_final: 0.7121 (mttt) REVERT: E 41 GLN cc_start: 0.7960 (mt0) cc_final: 0.7623 (mt0) REVERT: E 71 ASP cc_start: 0.7209 (m-30) cc_final: 0.6790 (m-30) REVERT: E 73 ILE cc_start: 0.8673 (mt) cc_final: 0.8347 (mm) REVERT: E 151 ASP cc_start: 0.6978 (m-30) cc_final: 0.6659 (m-30) REVERT: E 198 ASP cc_start: 0.8274 (t70) cc_final: 0.7484 (p0) REVERT: E 202 GLU cc_start: 0.7545 (OUTLIER) cc_final: 0.7344 (mp0) REVERT: E 222 ASP cc_start: 0.7716 (OUTLIER) cc_final: 0.7505 (t0) REVERT: E 225 LYS cc_start: 0.8122 (mmmt) cc_final: 0.7900 (mmpt) REVERT: E 293 GLU cc_start: 0.7299 (tt0) cc_final: 0.6817 (mp0) REVERT: E 311 ASP cc_start: 0.7623 (m-30) cc_final: 0.7338 (t0) REVERT: E 322 ILE cc_start: 0.7876 (mt) cc_final: 0.7527 (mp) REVERT: E 349 GLN cc_start: 0.7240 (tp40) cc_final: 0.6972 (mm110) REVERT: E 371 LYS cc_start: 0.8471 (mppt) cc_final: 0.8261 (mmmt) REVERT: E 373 LYS cc_start: 0.7990 (ptpp) cc_final: 0.7701 (ptmt) REVERT: E 415 ILE cc_start: 0.7719 (mm) cc_final: 0.7445 (mt) REVERT: E 456 GLU cc_start: 0.7476 (pt0) cc_final: 0.7272 (pt0) REVERT: E 515 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8582 (mm) REVERT: E 521 ASP cc_start: 0.7707 (t0) cc_final: 0.7448 (t70) REVERT: E 535 LYS cc_start: 0.7751 (tttt) cc_final: 0.7247 (ttpp) REVERT: E 547 MET cc_start: 0.8282 (ttp) cc_final: 0.8009 (ttm) REVERT: g 18 ARG cc_start: 0.7393 (mpp80) cc_final: 0.6610 (mmt90) REVERT: g 29 LYS cc_start: 0.6971 (mtpt) cc_final: 0.6575 (mmmt) REVERT: g 46 LYS cc_start: 0.8304 (OUTLIER) cc_final: 0.8063 (mptp) REVERT: g 80 GLU cc_start: 0.7344 (mm-30) cc_final: 0.7044 (mm-30) REVERT: g 102 GLU cc_start: 0.6985 (tp30) cc_final: 0.6577 (tp30) REVERT: g 106 GLN cc_start: 0.7897 (OUTLIER) cc_final: 0.7523 (mm-40) REVERT: g 113 GLU cc_start: 0.7874 (tt0) cc_final: 0.7405 (mp0) REVERT: g 115 ASN cc_start: 0.7505 (t0) cc_final: 0.6941 (t0) REVERT: g 123 GLN cc_start: 0.7047 (mt0) cc_final: 0.6633 (mm110) REVERT: g 127 LYS cc_start: 0.7389 (mttt) cc_final: 0.7153 (mttt) REVERT: g 131 ASP cc_start: 0.7465 (m-30) cc_final: 0.7083 (m-30) REVERT: g 134 GLU cc_start: 0.7524 (tp30) cc_final: 0.7270 (tp30) REVERT: g 137 LYS cc_start: 0.8304 (tttt) cc_final: 0.7887 (ttpt) REVERT: g 208 LYS cc_start: 0.7404 (mtmm) cc_final: 0.7173 (mtmm) REVERT: g 227 LYS cc_start: 0.7528 (OUTLIER) cc_final: 0.7112 (mtpp) REVERT: g 251 GLU cc_start: 0.7251 (mt-10) cc_final: 0.6949 (mt-10) REVERT: g 260 ASN cc_start: 0.7299 (m-40) cc_final: 0.6742 (t0) REVERT: g 261 ILE cc_start: 0.8202 (mt) cc_final: 0.7822 (mm) REVERT: g 264 GLU cc_start: 0.7606 (tt0) cc_final: 0.7196 (tm-30) REVERT: g 265 LYS cc_start: 0.8340 (mttt) cc_final: 0.7606 (mtmt) REVERT: g 268 ASP cc_start: 0.8143 (m-30) cc_final: 0.7648 (m-30) REVERT: g 278 GLU cc_start: 0.7140 (pt0) cc_final: 0.6825 (pt0) REVERT: g 299 LYS cc_start: 0.7606 (mmtt) cc_final: 0.7210 (mmtp) REVERT: g 303 ASP cc_start: 0.7808 (m-30) cc_final: 0.7583 (m-30) REVERT: g 343 LEU cc_start: 0.8168 (mp) cc_final: 0.7937 (mp) REVERT: g 356 LYS cc_start: 0.6752 (tttt) cc_final: 0.6444 (pttp) REVERT: g 358 GLU cc_start: 0.6707 (tt0) cc_final: 0.6446 (tt0) REVERT: g 457 GLN cc_start: 0.7334 (OUTLIER) cc_final: 0.7002 (mp10) REVERT: g 458 ASP cc_start: 0.6888 (m-30) cc_final: 0.6260 (t0) REVERT: g 499 GLN cc_start: 0.8151 (OUTLIER) cc_final: 0.7442 (pt0) REVERT: g 553 ASP cc_start: 0.6099 (m-30) cc_final: 0.5763 (m-30) REVERT: g 566 LYS cc_start: 0.7881 (mmtt) cc_final: 0.7604 (mmmt) REVERT: g 575 GLU cc_start: 0.7722 (mm-30) cc_final: 0.7420 (mm-30) REVERT: g 588 SER cc_start: 0.6885 (p) cc_final: 0.6642 (m) REVERT: G 46 LYS cc_start: 0.7884 (OUTLIER) cc_final: 0.7289 (mptt) REVERT: G 102 GLU cc_start: 0.6549 (mm-30) cc_final: 0.6234 (tp30) REVERT: G 106 GLN cc_start: 0.7485 (tp-100) cc_final: 0.7215 (tp-100) REVERT: G 127 LYS cc_start: 0.7804 (mttt) cc_final: 0.7318 (mppt) REVERT: G 169 GLU cc_start: 0.8098 (tt0) cc_final: 0.7817 (pm20) REVERT: G 234 MET cc_start: 0.7628 (OUTLIER) cc_final: 0.7426 (mtt) REVERT: G 265 LYS cc_start: 0.7867 (ptpp) cc_final: 0.7156 (ptmm) REVERT: G 274 GLN cc_start: 0.7021 (tt0) cc_final: 0.6731 (tt0) REVERT: G 299 LYS cc_start: 0.7935 (mmtm) cc_final: 0.7341 (mmtp) REVERT: G 311 LYS cc_start: 0.8028 (mmmt) cc_final: 0.7795 (mptt) REVERT: G 435 LYS cc_start: 0.7531 (mttt) cc_final: 0.6711 (mmmt) REVERT: G 486 LYS cc_start: 0.7333 (mmtt) cc_final: 0.7072 (mmmm) REVERT: G 499 GLN cc_start: 0.7735 (pt0) cc_final: 0.7435 (pp30) REVERT: G 534 LYS cc_start: 0.7487 (tptt) cc_final: 0.7225 (tptt) REVERT: G 553 ASP cc_start: 0.7531 (m-30) cc_final: 0.7021 (t70) REVERT: G 570 VAL cc_start: 0.7695 (t) cc_final: 0.7447 (m) REVERT: G 571 LYS cc_start: 0.7305 (mttt) cc_final: 0.6956 (mtmm) REVERT: G 585 ASP cc_start: 0.5820 (m-30) cc_final: 0.5544 (m-30) REVERT: h 10 ILE cc_start: 0.6613 (OUTLIER) cc_final: 0.5831 (tt) REVERT: h 28 SER cc_start: 0.7834 (m) cc_final: 0.7526 (p) REVERT: h 59 LYS cc_start: 0.8056 (tptt) cc_final: 0.7720 (tptt) REVERT: h 71 LYS cc_start: 0.7799 (mmmt) cc_final: 0.7208 (ptmm) REVERT: h 88 ARG cc_start: 0.7491 (mtm110) cc_final: 0.7277 (mtm-85) REVERT: h 107 GLU cc_start: 0.7093 (tp30) cc_final: 0.6561 (tp30) REVERT: h 110 LYS cc_start: 0.7516 (tttt) cc_final: 0.7106 (ttmt) REVERT: h 113 LYS cc_start: 0.7767 (OUTLIER) cc_final: 0.7567 (mtmm) REVERT: h 156 GLU cc_start: 0.7515 (pt0) cc_final: 0.7106 (mp0) REVERT: h 166 MET cc_start: 0.7828 (mmt) cc_final: 0.7617 (mmt) REVERT: h 170 LEU cc_start: 0.8368 (mt) cc_final: 0.7965 (mt) REVERT: h 180 LYS cc_start: 0.7987 (ttpt) cc_final: 0.7692 (ttpp) REVERT: h 190 ASP cc_start: 0.7142 (OUTLIER) cc_final: 0.6845 (p0) REVERT: h 240 LYS cc_start: 0.7460 (mmtt) cc_final: 0.6894 (mmmt) REVERT: h 280 GLU cc_start: 0.7046 (tt0) cc_final: 0.6354 (tm-30) REVERT: h 281 LYS cc_start: 0.7440 (mttt) cc_final: 0.7113 (mttt) REVERT: h 284 GLN cc_start: 0.7562 (mt0) cc_final: 0.7213 (mt0) REVERT: h 388 GLU cc_start: 0.7088 (tp30) cc_final: 0.6753 (mm-30) REVERT: h 398 MET cc_start: 0.7609 (mmm) cc_final: 0.7246 (mmp) REVERT: h 407 LYS cc_start: 0.8453 (mttt) cc_final: 0.8110 (mmtm) REVERT: h 479 TYR cc_start: 0.8165 (OUTLIER) cc_final: 0.6775 (t80) REVERT: h 501 LEU cc_start: 0.8017 (OUTLIER) cc_final: 0.7767 (mt) REVERT: H 81 LYS cc_start: 0.7017 (mtpt) cc_final: 0.6724 (OUTLIER) REVERT: H 110 LYS cc_start: 0.6877 (tttt) cc_final: 0.6572 (ttpp) REVERT: H 202 LYS cc_start: 0.8078 (mmtt) cc_final: 0.7506 (mtpt) REVERT: H 231 GLN cc_start: 0.7288 (OUTLIER) cc_final: 0.6972 (mm110) REVERT: H 240 LYS cc_start: 0.7437 (mttt) cc_final: 0.7004 (mtpp) REVERT: H 263 HIS cc_start: 0.7245 (m90) cc_final: 0.6853 (m170) REVERT: H 280 GLU cc_start: 0.7329 (tp30) cc_final: 0.7045 (tm-30) REVERT: H 353 GLU cc_start: 0.6866 (tt0) cc_final: 0.6482 (tp30) REVERT: H 383 GLU cc_start: 0.6920 (pt0) cc_final: 0.6701 (tp30) REVERT: H 398 MET cc_start: 0.7777 (mmm) cc_final: 0.7557 (mmm) REVERT: H 407 LYS cc_start: 0.8040 (mttt) cc_final: 0.7512 (mmtt) REVERT: H 408 LEU cc_start: 0.7237 (mt) cc_final: 0.6965 (mm) REVERT: H 444 LYS cc_start: 0.7936 (pttp) cc_final: 0.7657 (pttp) REVERT: H 467 LYS cc_start: 0.8006 (mttt) cc_final: 0.7605 (mppt) REVERT: H 498 GLU cc_start: 0.7515 (tt0) cc_final: 0.7288 (tt0) REVERT: H 522 GLU cc_start: 0.7684 (tt0) cc_final: 0.7452 (tt0) REVERT: q 7 GLN cc_start: 0.7178 (tt0) cc_final: 0.6757 (tp40) REVERT: q 10 ASN cc_start: 0.7383 (m-40) cc_final: 0.7157 (m-40) REVERT: q 31 SER cc_start: 0.7252 (OUTLIER) cc_final: 0.6957 (p) REVERT: q 61 LYS cc_start: 0.7845 (tttt) cc_final: 0.7439 (tttt) REVERT: q 116 LYS cc_start: 0.7561 (tttt) cc_final: 0.7192 (ttpp) REVERT: q 136 LYS cc_start: 0.7168 (mttt) cc_final: 0.6673 (mtmm) REVERT: q 140 LYS cc_start: 0.7509 (mttt) cc_final: 0.6995 (mmtm) REVERT: q 153 LYS cc_start: 0.7987 (mtmt) cc_final: 0.7152 (mmpt) REVERT: q 156 LYS cc_start: 0.7317 (OUTLIER) cc_final: 0.6855 (tttt) REVERT: q 164 LYS cc_start: 0.8254 (tttp) cc_final: 0.7874 (tttt) REVERT: q 172 TYR cc_start: 0.8179 (t80) cc_final: 0.7843 (t80) REVERT: q 224 LYS cc_start: 0.7928 (mttt) cc_final: 0.7410 (mtpp) REVERT: q 246 LYS cc_start: 0.7713 (mttt) cc_final: 0.7093 (mttt) REVERT: q 281 GLU cc_start: 0.7051 (mm-30) cc_final: 0.6732 (mt-10) REVERT: q 287 MET cc_start: 0.7847 (ptp) cc_final: 0.7578 (ptp) REVERT: q 354 LEU cc_start: 0.8637 (mp) cc_final: 0.8274 (mm) REVERT: q 359 LYS cc_start: 0.7442 (pttt) cc_final: 0.6816 (ptpt) REVERT: q 409 LYS cc_start: 0.8243 (tttt) cc_final: 0.7561 (tptt) REVERT: q 445 LEU cc_start: 0.7731 (mt) cc_final: 0.7523 (mt) REVERT: q 457 GLU cc_start: 0.7371 (mt-10) cc_final: 0.7108 (mt-10) REVERT: q 497 LYS cc_start: 0.8585 (mmmt) cc_final: 0.8206 (mmmm) REVERT: q 543 GLN cc_start: 0.8434 (tt0) cc_final: 0.8071 (tt0) REVERT: q 548 LYS cc_start: 0.7879 (tttt) cc_final: 0.7006 (ttpp) REVERT: Q 10 ASN cc_start: 0.3447 (OUTLIER) cc_final: 0.2844 (t0) REVERT: Q 30 LYS cc_start: 0.7711 (mttt) cc_final: 0.7386 (mmtm) REVERT: Q 41 MET cc_start: 0.7985 (ttp) cc_final: 0.7704 (ttp) REVERT: Q 61 LYS cc_start: 0.7718 (tttt) cc_final: 0.7024 (ttmm) REVERT: Q 90 GLU cc_start: 0.7502 (tp30) cc_final: 0.7280 (tp30) REVERT: Q 102 LEU cc_start: 0.8012 (tp) cc_final: 0.7725 (tm) REVERT: Q 126 GLU cc_start: 0.6759 (mt-10) cc_final: 0.6522 (mt-10) REVERT: Q 136 LYS cc_start: 0.7601 (mttt) cc_final: 0.7210 (mtpp) REVERT: Q 140 LYS cc_start: 0.8089 (mttt) cc_final: 0.7538 (mmtt) REVERT: Q 158 GLU cc_start: 0.7040 (pp20) cc_final: 0.6836 (pp20) REVERT: Q 246 LYS cc_start: 0.7308 (mttt) cc_final: 0.6354 (mmtm) REVERT: Q 255 ASP cc_start: 0.7319 (t0) cc_final: 0.7002 (t0) REVERT: Q 297 GLU cc_start: 0.6617 (mp0) cc_final: 0.6084 (mp0) REVERT: Q 299 ILE cc_start: 0.7828 (mt) cc_final: 0.7567 (mp) REVERT: Q 350 GLU cc_start: 0.7744 (OUTLIER) cc_final: 0.6999 (tt0) REVERT: Q 359 LYS cc_start: 0.6587 (mttt) cc_final: 0.6277 (ptpt) REVERT: Q 371 PHE cc_start: 0.7591 (OUTLIER) cc_final: 0.6195 (m-80) REVERT: Q 409 LYS cc_start: 0.7399 (OUTLIER) cc_final: 0.6929 (mmtt) REVERT: Q 429 GLU cc_start: 0.7109 (tp30) cc_final: 0.6774 (mm-30) REVERT: Q 436 LYS cc_start: 0.8157 (mttt) cc_final: 0.7864 (mmpt) REVERT: Q 437 TYR cc_start: 0.8332 (t80) cc_final: 0.7996 (t80) REVERT: Q 445 LEU cc_start: 0.8545 (tp) cc_final: 0.8280 (tt) REVERT: Q 447 LEU cc_start: 0.8657 (mt) cc_final: 0.8398 (mt) REVERT: Q 457 GLU cc_start: 0.6857 (mt-10) cc_final: 0.6640 (mt-10) REVERT: Q 497 LYS cc_start: 0.8400 (mmtt) cc_final: 0.8195 (mmtp) REVERT: Q 542 ASP cc_start: 0.6650 (m-30) cc_final: 0.6246 (t0) REVERT: z 9 LYS cc_start: 0.7900 (mttt) cc_final: 0.7563 (mmmm) REVERT: z 60 LYS cc_start: 0.7740 (tptp) cc_final: 0.7184 (tppt) REVERT: z 64 THR cc_start: 0.8395 (m) cc_final: 0.8112 (p) REVERT: z 116 ARG cc_start: 0.6616 (OUTLIER) cc_final: 0.6357 (mmt180) REVERT: z 127 LYS cc_start: 0.7514 (mttt) cc_final: 0.7305 (mtmm) REVERT: z 234 LEU cc_start: 0.7326 (tp) cc_final: 0.7062 (tp) REVERT: z 298 GLN cc_start: 0.7226 (tt0) cc_final: 0.6656 (mt0) REVERT: z 319 ARG cc_start: 0.7416 (mmm160) cc_final: 0.6938 (mmm160) REVERT: z 321 LYS cc_start: 0.8292 (mttt) cc_final: 0.7574 (mtpp) REVERT: z 322 ARG cc_start: 0.7030 (tpt170) cc_final: 0.6556 (ttp-110) REVERT: z 335 GLU cc_start: 0.7662 (tt0) cc_final: 0.6971 (tm-30) REVERT: z 363 LYS cc_start: 0.6721 (OUTLIER) cc_final: 0.6385 (ptmm) REVERT: z 408 ASP cc_start: 0.7600 (OUTLIER) cc_final: 0.7016 (p0) REVERT: z 410 ASN cc_start: 0.7664 (OUTLIER) cc_final: 0.7394 (p0) REVERT: z 412 ILE cc_start: 0.8423 (OUTLIER) cc_final: 0.8118 (pt) REVERT: z 441 LYS cc_start: 0.7984 (OUTLIER) cc_final: 0.7777 (ptpp) REVERT: z 445 GLU cc_start: 0.6924 (tt0) cc_final: 0.6610 (tp30) REVERT: z 456 LYS cc_start: 0.7559 (mttt) cc_final: 0.7206 (mtpp) REVERT: z 487 ARG cc_start: 0.7579 (ttp80) cc_final: 0.7326 (ttp80) REVERT: z 534 LEU cc_start: 0.8430 (tp) cc_final: 0.8099 (mt) REVERT: Z 11 GLU cc_start: 0.7287 (mt-10) cc_final: 0.6834 (mp0) REVERT: Z 34 GLU cc_start: 0.6399 (tt0) cc_final: 0.6163 (tt0) REVERT: Z 84 ASP cc_start: 0.7340 (OUTLIER) cc_final: 0.7092 (p0) REVERT: Z 100 GLU cc_start: 0.7133 (tp30) cc_final: 0.6513 (tp30) REVERT: Z 120 ASP cc_start: 0.7417 (m-30) cc_final: 0.6956 (m-30) REVERT: Z 131 LYS cc_start: 0.8094 (mttt) cc_final: 0.7451 (mtmp) REVERT: Z 159 LEU cc_start: 0.8213 (OUTLIER) cc_final: 0.7983 (mm) REVERT: Z 176 ASP cc_start: 0.6923 (m-30) cc_final: 0.6535 (m-30) REVERT: Z 197 MET cc_start: 0.6420 (OUTLIER) cc_final: 0.5859 (ttm) REVERT: Z 216 ASP cc_start: 0.7845 (m-30) cc_final: 0.7367 (m-30) REVERT: Z 261 LYS cc_start: 0.7698 (tppp) cc_final: 0.7190 (tptp) REVERT: Z 271 ASP cc_start: 0.7110 (m-30) cc_final: 0.6298 (t70) REVERT: Z 276 LYS cc_start: 0.7279 (mmtt) cc_final: 0.6925 (mmmt) REVERT: Z 335 GLU cc_start: 0.6224 (mt-10) cc_final: 0.5922 (mt-10) REVERT: Z 393 ASP cc_start: 0.7461 (m-30) cc_final: 0.7230 (m-30) REVERT: Z 396 ARG cc_start: 0.7040 (ttt180) cc_final: 0.6758 (ttp80) REVERT: Z 405 VAL cc_start: 0.8013 (t) cc_final: 0.7800 (p) REVERT: Z 441 LYS cc_start: 0.7753 (ttpp) cc_final: 0.7359 (ptpp) REVERT: Z 492 ASP cc_start: 0.7115 (t0) cc_final: 0.6828 (t70) outliers start: 368 outliers final: 120 residues processed: 1898 average time/residue: 1.4127 time to fit residues: 3484.4817 Evaluate side-chains 1600 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 1436 time to evaluate : 5.530 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 172 ASP Chi-restraints excluded: chain a residue 226 CYS Chi-restraints excluded: chain a residue 383 SER Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 174 ASP Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain A residue 383 SER Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain b residue 34 LYS Chi-restraints excluded: chain b residue 163 SER Chi-restraints excluded: chain b residue 176 LEU Chi-restraints excluded: chain b residue 214 LEU Chi-restraints excluded: chain b residue 249 LYS Chi-restraints excluded: chain b residue 282 ASN Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain B residue 4 GLN Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 99 SER 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 317 LEU 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 133 ASP Chi-restraints excluded: chain d residue 320 GLU Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 359 LYS Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 227 THR Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 249 GLU Chi-restraints excluded: chain D residue 325 SER Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 353 ILE Chi-restraints excluded: chain D residue 478 LEU Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 63 THR Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 220 ASP 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 280 LYS Chi-restraints excluded: chain e residue 294 GLU Chi-restraints excluded: chain e residue 299 GLN Chi-restraints excluded: chain e residue 300 THR Chi-restraints excluded: chain e residue 371 LYS Chi-restraints excluded: chain e residue 403 THR Chi-restraints excluded: chain e residue 535 LYS Chi-restraints excluded: chain E residue 52 LEU Chi-restraints excluded: chain E residue 178 ASP Chi-restraints excluded: chain E residue 181 LEU Chi-restraints excluded: chain E residue 202 GLU Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain g residue 23 SER Chi-restraints excluded: chain g residue 46 LYS Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 104 LEU Chi-restraints excluded: chain g residue 106 GLN Chi-restraints excluded: chain g residue 223 VAL 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 366 SER Chi-restraints excluded: chain g residue 451 GLU Chi-restraints excluded: chain g residue 456 LEU Chi-restraints excluded: chain g residue 457 GLN Chi-restraints excluded: chain g residue 499 GLN Chi-restraints excluded: chain G residue 46 LYS Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 208 LYS Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 234 MET Chi-restraints excluded: chain G residue 310 LEU Chi-restraints excluded: chain G residue 337 VAL Chi-restraints excluded: chain G residue 445 SER Chi-restraints excluded: chain G residue 473 SER Chi-restraints excluded: chain G residue 507 ASP Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 113 LYS Chi-restraints excluded: chain h residue 176 ASP Chi-restraints excluded: chain h residue 190 ASP Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 406 ASN 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 525 THR Chi-restraints excluded: chain H residue 5 SER Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 231 GLN Chi-restraints excluded: chain H residue 309 ASP Chi-restraints excluded: chain H residue 351 LEU 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 31 SER Chi-restraints excluded: chain q residue 92 GLN Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain q residue 341 LEU Chi-restraints excluded: chain q residue 426 THR Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain Q residue 10 ASN Chi-restraints excluded: chain Q residue 44 THR 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 321 LEU Chi-restraints excluded: chain Q residue 350 GLU Chi-restraints excluded: chain Q residue 371 PHE Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 409 LYS Chi-restraints excluded: chain Q residue 471 VAL Chi-restraints excluded: chain Q residue 517 ILE Chi-restraints excluded: chain z residue 116 ARG Chi-restraints excluded: chain z residue 162 VAL 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 410 ASN Chi-restraints excluded: chain z residue 412 ILE Chi-restraints excluded: chain z residue 441 LYS Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 533 LEU Chi-restraints excluded: chain Z residue 84 ASP Chi-restraints excluded: chain Z residue 159 LEU Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain Z residue 190 ASP Chi-restraints excluded: chain Z residue 197 MET Chi-restraints excluded: chain Z residue 240 LEU Chi-restraints excluded: chain Z residue 359 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 757 optimal weight: 0.0970 chunk 576 optimal weight: 3.9990 chunk 398 optimal weight: 3.9990 chunk 84 optimal weight: 0.9980 chunk 366 optimal weight: 3.9990 chunk 514 optimal weight: 5.9990 chunk 769 optimal weight: 1.9990 chunk 814 optimal weight: 0.0670 chunk 402 optimal weight: 7.9990 chunk 729 optimal weight: 4.9990 chunk 219 optimal weight: 6.9990 overall best weight: 1.4320 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 79 ASN b 168 GLN b 282 ASN B 112 GLN B 142 ASN B 286 ASN B 296 GLN B 304 ASN B 513 ASN D 85 GLN D 125 GLN D 165 GLN e 98 ASN e 303 GLN e 359 ASN e 412 ASN e 502 GLN E 35 GLN E 148 ASN E 353 HIS E 383 GLN ** E 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 270 ASN g 274 GLN ** g 325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 530 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 568 GLN G 62 HIS ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 493 GLN ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 345 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 232 GLN q 283 GLN ** q 311 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 391 GLN q 446 GLN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 129 GLN ** Q 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 268 HIS ** Q 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 311 HIS ** z 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 297 ASN z 356 GLN Z 217 HIS Z 237 ASN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7135 moved from start: 0.5585 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 66226 Z= 0.254 Angle : 0.619 12.450 89403 Z= 0.302 Chirality : 0.045 0.418 10679 Planarity : 0.004 0.058 11436 Dihedral : 6.942 142.704 9162 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 11.08 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.02 % Favored : 96.83 % Rotamer: Outliers : 5.65 % Allowed : 19.45 % Favored : 74.90 % Cbeta Deviations : 0.01 % 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: -0.41 (0.09), residues: 8456 helix: -0.04 (0.08), residues: 4047 sheet: 0.46 (0.16), residues: 1005 loop : -0.63 (0.10), residues: 3404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP H 478 HIS 0.010 0.001 HIS G 535 PHE 0.045 0.002 PHE e 221 TYR 0.021 0.002 TYR a 198 ARG 0.010 0.001 ARG Q 4 *********************** REFINEMENT MACRO_CYCLE 4 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 2038 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 406 poor density : 1632 time to evaluate : 5.771 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 18 GLU cc_start: 0.7379 (tt0) cc_final: 0.6973 (pm20) REVERT: a 23 ASP cc_start: 0.6554 (m-30) cc_final: 0.6320 (t0) REVERT: a 51 LYS cc_start: 0.7793 (mtpp) cc_final: 0.6623 (mttm) REVERT: a 63 THR cc_start: 0.8106 (m) cc_final: 0.7870 (p) REVERT: a 81 LYS cc_start: 0.7333 (mttt) cc_final: 0.6786 (mttt) REVERT: a 91 ASP cc_start: 0.7000 (m-30) cc_final: 0.6600 (m-30) REVERT: a 107 GLU cc_start: 0.7074 (tp30) cc_final: 0.6829 (tp30) REVERT: a 110 LYS cc_start: 0.7594 (tttt) cc_final: 0.7197 (ttpp) REVERT: a 161 LYS cc_start: 0.7360 (mttt) cc_final: 0.7021 (mttm) REVERT: a 164 MET cc_start: 0.7764 (mmt) cc_final: 0.6688 (mmt) REVERT: a 211 LYS cc_start: 0.7159 (mttt) cc_final: 0.6826 (mtpp) REVERT: a 287 LYS cc_start: 0.7686 (mttm) cc_final: 0.6961 (mttp) REVERT: a 300 LYS cc_start: 0.7372 (mmtt) cc_final: 0.7146 (mmmt) REVERT: a 305 LEU cc_start: 0.7897 (mt) cc_final: 0.7260 (tm) REVERT: a 309 GLU cc_start: 0.7102 (mp0) cc_final: 0.6808 (mp0) REVERT: a 351 GLU cc_start: 0.7310 (mm-30) cc_final: 0.7100 (mm-30) REVERT: a 375 LYS cc_start: 0.7651 (OUTLIER) cc_final: 0.7370 (mttp) REVERT: a 476 LYS cc_start: 0.8263 (mmmt) cc_final: 0.7825 (mmmt) REVERT: a 479 SER cc_start: 0.7987 (m) cc_final: 0.7751 (m) REVERT: a 508 LYS cc_start: 0.7989 (pttp) cc_final: 0.7644 (ptmm) REVERT: A 41 LYS cc_start: 0.7941 (mttt) cc_final: 0.7398 (mtpt) REVERT: A 51 LYS cc_start: 0.8073 (mtpt) cc_final: 0.7204 (mptp) REVERT: A 65 ASP cc_start: 0.7167 (t0) cc_final: 0.6818 (m-30) REVERT: A 72 LEU cc_start: 0.7501 (mt) cc_final: 0.7122 (mp) REVERT: A 85 GLU cc_start: 0.7158 (mt-10) cc_final: 0.6714 (mm-30) REVERT: A 93 GLU cc_start: 0.7240 (mt-10) cc_final: 0.6899 (mt-10) REVERT: A 119 LYS cc_start: 0.8241 (mmtt) cc_final: 0.8029 (mmmt) REVERT: A 188 LYS cc_start: 0.8166 (tttt) cc_final: 0.7721 (tmmt) REVERT: A 201 LYS cc_start: 0.6895 (mttt) cc_final: 0.6391 (mtmt) REVERT: A 211 LYS cc_start: 0.7800 (mttp) cc_final: 0.7409 (mttp) REVERT: A 225 ASN cc_start: 0.7303 (t0) cc_final: 0.6846 (p0) REVERT: A 235 LYS cc_start: 0.7581 (mttt) cc_final: 0.7281 (mmtm) REVERT: A 275 LYS cc_start: 0.7614 (ttmt) cc_final: 0.7359 (ttpp) REVERT: A 286 LYS cc_start: 0.7116 (tttm) cc_final: 0.6833 (tmtt) REVERT: A 304 ASP cc_start: 0.7051 (m-30) cc_final: 0.6720 (t70) REVERT: A 322 LYS cc_start: 0.7864 (mppt) cc_final: 0.7302 (mppt) REVERT: A 343 ASN cc_start: 0.7539 (t0) cc_final: 0.6923 (t0) REVERT: A 365 LYS cc_start: 0.8291 (ttpp) cc_final: 0.7961 (tttm) REVERT: A 369 ASP cc_start: 0.7005 (m-30) cc_final: 0.6737 (m-30) REVERT: A 375 LYS cc_start: 0.7728 (mtpt) cc_final: 0.7478 (mppt) REVERT: A 397 GLU cc_start: 0.7132 (tt0) cc_final: 0.6788 (tp30) REVERT: A 412 THR cc_start: 0.7573 (m) cc_final: 0.7335 (m) REVERT: A 519 GLU cc_start: 0.7378 (tt0) cc_final: 0.7015 (mt-10) REVERT: A 542 ASP cc_start: 0.7648 (t0) cc_final: 0.7409 (t0) REVERT: b 12 GLU cc_start: 0.7173 (OUTLIER) cc_final: 0.6914 (tt0) REVERT: b 13 GLU cc_start: 0.7327 (OUTLIER) cc_final: 0.6493 (mp0) REVERT: b 16 GLU cc_start: 0.7223 (tp30) cc_final: 0.6530 (tp30) REVERT: b 65 LYS cc_start: 0.7825 (mttt) cc_final: 0.7464 (mtpp) REVERT: b 99 SER cc_start: 0.8073 (t) cc_final: 0.7743 (m) REVERT: b 111 ASP cc_start: 0.7539 (m-30) cc_final: 0.7259 (m-30) REVERT: b 122 GLU cc_start: 0.7097 (mt-10) cc_final: 0.6752 (mm-30) REVERT: b 152 ASP cc_start: 0.7275 (OUTLIER) cc_final: 0.6851 (m-30) REVERT: b 175 GLU cc_start: 0.7046 (mm-30) cc_final: 0.6729 (tp30) REVERT: b 228 ASN cc_start: 0.7764 (m-40) cc_final: 0.7226 (m-40) REVERT: b 263 LYS cc_start: 0.6980 (tttm) cc_final: 0.6735 (tmtt) REVERT: b 265 GLU cc_start: 0.7541 (tm-30) cc_final: 0.7191 (tt0) REVERT: b 270 LYS cc_start: 0.7343 (tttt) cc_final: 0.6969 (ttmt) REVERT: b 275 LYS cc_start: 0.7924 (ttmm) cc_final: 0.7380 (ttmm) REVERT: b 295 GLU cc_start: 0.7514 (tt0) cc_final: 0.7143 (tt0) REVERT: b 355 LYS cc_start: 0.7721 (tttt) cc_final: 0.7059 (tptp) REVERT: b 373 THR cc_start: 0.6923 (p) cc_final: 0.6627 (t) REVERT: b 408 GLU cc_start: 0.6927 (mp0) cc_final: 0.6700 (mp0) REVERT: b 413 LYS cc_start: 0.7469 (tttm) cc_final: 0.7249 (tttp) REVERT: b 458 LYS cc_start: 0.7978 (mttt) cc_final: 0.7656 (mmmm) REVERT: b 473 ASP cc_start: 0.7480 (t0) cc_final: 0.6736 (t0) REVERT: b 476 ASN cc_start: 0.7846 (m-40) cc_final: 0.7148 (m110) REVERT: b 489 GLU cc_start: 0.6782 (mt-10) cc_final: 0.6171 (tp30) REVERT: B 4 GLN cc_start: 0.7242 (OUTLIER) cc_final: 0.6871 (tt0) REVERT: B 9 GLN cc_start: 0.8221 (mt0) cc_final: 0.7671 (mt0) REVERT: B 40 LYS cc_start: 0.8826 (mmtt) cc_final: 0.8150 (mmmm) REVERT: B 82 LYS cc_start: 0.7458 (tttm) cc_final: 0.6701 (ttpt) REVERT: B 86 ASP cc_start: 0.6748 (m-30) cc_final: 0.6365 (m-30) REVERT: B 107 GLU cc_start: 0.7335 (tt0) cc_final: 0.7007 (tt0) REVERT: B 122 GLU cc_start: 0.7071 (mt-10) cc_final: 0.6869 (pt0) REVERT: B 145 ASP cc_start: 0.6754 (t0) cc_final: 0.6235 (m-30) REVERT: B 147 THR cc_start: 0.8251 (m) cc_final: 0.7960 (t) REVERT: B 148 MET cc_start: 0.7787 (mtp) cc_final: 0.7448 (mtp) REVERT: B 191 GLU cc_start: 0.7932 (mm-30) cc_final: 0.7653 (mm-30) REVERT: B 216 LYS cc_start: 0.7876 (mmtt) cc_final: 0.7589 (mmmt) REVERT: B 263 LYS cc_start: 0.7258 (tttt) cc_final: 0.6954 (tmtt) REVERT: B 270 LYS cc_start: 0.7260 (tttt) cc_final: 0.6887 (ttpp) REVERT: B 339 GLU cc_start: 0.7303 (mt-10) cc_final: 0.7094 (mm-30) REVERT: B 347 MET cc_start: 0.8311 (OUTLIER) cc_final: 0.8044 (ttm) REVERT: B 355 LYS cc_start: 0.8102 (tttt) cc_final: 0.7237 (tptp) REVERT: B 360 LYS cc_start: 0.7765 (pttt) cc_final: 0.7518 (pttt) REVERT: B 378 ASP cc_start: 0.7488 (m-30) cc_final: 0.7283 (m-30) REVERT: B 391 LEU cc_start: 0.8583 (mt) cc_final: 0.8315 (mm) REVERT: B 401 VAL cc_start: 0.8268 (t) cc_final: 0.7936 (m) REVERT: B 458 LYS cc_start: 0.8475 (mttt) cc_final: 0.8174 (mttt) REVERT: B 461 SER cc_start: 0.8351 (m) cc_final: 0.8079 (p) REVERT: d 18 GLN cc_start: 0.7517 (mt0) cc_final: 0.7111 (tt0) REVERT: d 22 LYS cc_start: 0.6946 (mttt) cc_final: 0.6659 (mtmt) REVERT: d 26 ILE cc_start: 0.8178 (OUTLIER) cc_final: 0.7855 (mp) REVERT: d 37 THR cc_start: 0.8760 (t) cc_final: 0.8423 (m) REVERT: d 49 LYS cc_start: 0.7780 (tttt) cc_final: 0.7167 (ttpp) REVERT: d 108 GLU cc_start: 0.7671 (tt0) cc_final: 0.7446 (tt0) REVERT: d 129 LYS cc_start: 0.7641 (tttt) cc_final: 0.6908 (ttpp) REVERT: d 176 ASP cc_start: 0.7270 (m-30) cc_final: 0.7010 (t0) REVERT: d 188 ASN cc_start: 0.7568 (m-40) cc_final: 0.6676 (t160) REVERT: d 231 LYS cc_start: 0.8112 (OUTLIER) cc_final: 0.7614 (mttt) REVERT: d 233 LYS cc_start: 0.7291 (mttt) cc_final: 0.7060 (mttp) REVERT: d 277 LYS cc_start: 0.7835 (mttt) cc_final: 0.7577 (mttm) REVERT: d 322 GLU cc_start: 0.7342 (OUTLIER) cc_final: 0.7040 (mm-30) REVERT: d 333 ILE cc_start: 0.7872 (OUTLIER) cc_final: 0.7586 (mm) REVERT: d 346 SER cc_start: 0.8123 (t) cc_final: 0.7782 (m) REVERT: d 351 GLU cc_start: 0.8038 (pt0) cc_final: 0.6707 (tt0) REVERT: d 362 ARG cc_start: 0.7977 (OUTLIER) cc_final: 0.7712 (mtp180) REVERT: d 388 ASP cc_start: 0.7621 (m-30) cc_final: 0.7385 (m-30) REVERT: d 456 GLU cc_start: 0.7329 (mm-30) cc_final: 0.6797 (mm-30) REVERT: d 462 SER cc_start: 0.8091 (t) cc_final: 0.7880 (p) REVERT: d 468 GLU cc_start: 0.7459 (mt-10) cc_final: 0.7148 (mt-10) REVERT: d 485 ARG cc_start: 0.7546 (ptt90) cc_final: 0.6883 (tmm-80) REVERT: d 516 LYS cc_start: 0.8255 (ttpt) cc_final: 0.7688 (ttmm) REVERT: D 15 GLU cc_start: 0.6944 (mt-10) cc_final: 0.6502 (mp0) REVERT: D 30 SER cc_start: 0.8456 (m) cc_final: 0.8180 (p) REVERT: D 66 LYS cc_start: 0.7769 (tttt) cc_final: 0.7184 (ttmt) REVERT: D 161 LYS cc_start: 0.7287 (OUTLIER) cc_final: 0.6827 (mmtm) REVERT: D 193 ASP cc_start: 0.7569 (m-30) cc_final: 0.7351 (m-30) REVERT: D 231 LYS cc_start: 0.7930 (mttt) cc_final: 0.7354 (ttpp) REVERT: D 245 LYS cc_start: 0.8121 (tttt) cc_final: 0.7670 (tmtt) REVERT: D 249 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7536 (tm-30) REVERT: D 256 ASP cc_start: 0.6743 (OUTLIER) cc_final: 0.6498 (t70) REVERT: D 309 ASN cc_start: 0.8149 (m-40) cc_final: 0.7697 (m-40) REVERT: D 317 GLU cc_start: 0.6967 (tt0) cc_final: 0.6145 (tp30) REVERT: D 322 GLU cc_start: 0.7299 (tt0) cc_final: 0.7001 (pm20) REVERT: D 331 LYS cc_start: 0.8046 (mttt) cc_final: 0.7298 (mmpt) REVERT: D 351 GLU cc_start: 0.7497 (tt0) cc_final: 0.7132 (tt0) REVERT: D 464 LYS cc_start: 0.8238 (mttt) cc_final: 0.7817 (tmtt) REVERT: D 472 LYS cc_start: 0.7836 (mmtt) cc_final: 0.7431 (mtpt) REVERT: D 474 GLU cc_start: 0.7476 (mm-30) cc_final: 0.7260 (mm-30) REVERT: D 516 LYS cc_start: 0.7964 (tttp) cc_final: 0.7448 (ttmt) REVERT: D 520 ARG cc_start: 0.7160 (mtp85) cc_final: 0.6947 (mtp85) REVERT: e 32 VAL cc_start: 0.8077 (t) cc_final: 0.7807 (m) REVERT: e 33 LYS cc_start: 0.7188 (tttt) cc_final: 0.6407 (ttpp) REVERT: e 34 ASP cc_start: 0.6169 (t0) cc_final: 0.5713 (t0) REVERT: e 38 LYS cc_start: 0.7503 (ptpt) cc_final: 0.6818 (mttt) REVERT: e 39 LYS cc_start: 0.7875 (mttt) cc_final: 0.7114 (mptt) REVERT: e 145 LYS cc_start: 0.8025 (mttt) cc_final: 0.7641 (mtmm) REVERT: e 155 LYS cc_start: 0.7770 (OUTLIER) cc_final: 0.7215 (mttt) REVERT: e 160 LYS cc_start: 0.7846 (tptt) cc_final: 0.7580 (tppp) REVERT: e 185 LYS cc_start: 0.7615 (mttt) cc_final: 0.7402 (mttp) REVERT: e 225 LYS cc_start: 0.7814 (tppt) cc_final: 0.7256 (mptp) REVERT: e 247 LYS cc_start: 0.7756 (OUTLIER) cc_final: 0.7206 (mttt) REVERT: e 268 LYS cc_start: 0.7135 (mmtt) cc_final: 0.6520 (mttt) REVERT: e 277 GLU cc_start: 0.7653 (OUTLIER) cc_final: 0.7221 (tm-30) REVERT: e 280 LYS cc_start: 0.8084 (OUTLIER) cc_final: 0.7732 (ptmt) REVERT: e 286 LYS cc_start: 0.7267 (mttp) cc_final: 0.6995 (mppt) REVERT: e 293 GLU cc_start: 0.7318 (tt0) cc_final: 0.6953 (mm-30) REVERT: e 294 GLU cc_start: 0.6936 (OUTLIER) cc_final: 0.6672 (tp30) REVERT: e 297 LYS cc_start: 0.7119 (tttt) cc_final: 0.6558 (mtmt) REVERT: e 299 GLN cc_start: 0.6932 (OUTLIER) cc_final: 0.6605 (mm110) REVERT: e 327 PHE cc_start: 0.8379 (m-80) cc_final: 0.8125 (m-80) REVERT: e 344 ARG cc_start: 0.8232 (ptt180) cc_final: 0.7901 (ptt-90) REVERT: e 350 GLU cc_start: 0.7265 (mm-30) cc_final: 0.6899 (mp0) REVERT: e 359 ASN cc_start: 0.8127 (OUTLIER) cc_final: 0.7777 (m-40) REVERT: e 371 LYS cc_start: 0.8207 (pptt) cc_final: 0.7867 (pptt) REVERT: e 396 GLU cc_start: 0.6566 (mm-30) cc_final: 0.5814 (mm-30) REVERT: e 402 LYS cc_start: 0.8239 (mttt) cc_final: 0.7820 (mttt) REVERT: e 535 LYS cc_start: 0.7673 (OUTLIER) cc_final: 0.7388 (ttpp) REVERT: E 39 LYS cc_start: 0.7735 (mttm) cc_final: 0.7230 (mmmt) REVERT: E 41 GLN cc_start: 0.7991 (mt0) cc_final: 0.7674 (mt0) REVERT: E 52 LEU cc_start: 0.7435 (OUTLIER) cc_final: 0.7217 (mp) REVERT: E 71 ASP cc_start: 0.7264 (m-30) cc_final: 0.6864 (m-30) REVERT: E 151 ASP cc_start: 0.6961 (m-30) cc_final: 0.6654 (m-30) REVERT: E 178 ASP cc_start: 0.7440 (t0) cc_final: 0.7125 (m-30) REVERT: E 222 ASP cc_start: 0.7806 (OUTLIER) cc_final: 0.7411 (t0) REVERT: E 225 LYS cc_start: 0.8161 (mmmt) cc_final: 0.7770 (mmpt) REVERT: E 240 ILE cc_start: 0.7795 (OUTLIER) cc_final: 0.7567 (pp) REVERT: E 293 GLU cc_start: 0.7282 (tt0) cc_final: 0.6837 (mp0) REVERT: E 311 ASP cc_start: 0.7600 (m-30) cc_final: 0.7391 (t0) REVERT: E 337 GLN cc_start: 0.7798 (OUTLIER) cc_final: 0.7402 (mt0) REVERT: E 349 GLN cc_start: 0.7237 (tp40) cc_final: 0.7023 (mm110) REVERT: E 373 LYS cc_start: 0.8167 (ptpp) cc_final: 0.7886 (ptmt) REVERT: E 415 ILE cc_start: 0.7657 (mm) cc_final: 0.7375 (mt) REVERT: E 466 GLN cc_start: 0.7630 (OUTLIER) cc_final: 0.7421 (tp40) REVERT: E 497 THR cc_start: 0.8277 (m) cc_final: 0.7987 (p) REVERT: E 515 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8634 (mm) REVERT: E 535 LYS cc_start: 0.7733 (tttt) cc_final: 0.7231 (ttpp) REVERT: E 547 MET cc_start: 0.8252 (ttp) cc_final: 0.7945 (ttm) REVERT: g 18 ARG cc_start: 0.7309 (mpp80) cc_final: 0.6562 (mmt90) REVERT: g 29 LYS cc_start: 0.6924 (mtpt) cc_final: 0.6640 (mmmt) REVERT: g 44 MET cc_start: 0.8514 (mmp) cc_final: 0.8144 (mmm) REVERT: g 47 MET cc_start: 0.8240 (ttm) cc_final: 0.7619 (mtp) REVERT: g 80 GLU cc_start: 0.7398 (mm-30) cc_final: 0.7035 (mm-30) REVERT: g 102 GLU cc_start: 0.7020 (tp30) cc_final: 0.6614 (tp30) REVERT: g 106 GLN cc_start: 0.7982 (OUTLIER) cc_final: 0.7526 (mm-40) REVERT: g 113 GLU cc_start: 0.7990 (tt0) cc_final: 0.7529 (mp0) REVERT: g 115 ASN cc_start: 0.7645 (t0) cc_final: 0.7046 (t0) REVERT: g 123 GLN cc_start: 0.6974 (mt0) cc_final: 0.6632 (mm110) REVERT: g 127 LYS cc_start: 0.7372 (mttt) cc_final: 0.7117 (mttt) REVERT: g 134 GLU cc_start: 0.7540 (tp30) cc_final: 0.7168 (tp30) REVERT: g 137 LYS cc_start: 0.8290 (tttt) cc_final: 0.7912 (ttpt) REVERT: g 208 LYS cc_start: 0.7995 (mtmm) cc_final: 0.7484 (mtmm) REVERT: g 221 LYS cc_start: 0.7647 (mppt) cc_final: 0.6791 (mmmm) REVERT: g 227 LYS cc_start: 0.7660 (OUTLIER) cc_final: 0.7333 (mtpp) REVERT: g 234 MET cc_start: 0.8286 (mtt) cc_final: 0.7778 (mtt) REVERT: g 251 GLU cc_start: 0.7411 (mt-10) cc_final: 0.7052 (mt-10) REVERT: g 260 ASN cc_start: 0.7372 (m-40) cc_final: 0.6825 (t0) REVERT: g 261 ILE cc_start: 0.8191 (mt) cc_final: 0.7861 (mm) REVERT: g 264 GLU cc_start: 0.7657 (tt0) cc_final: 0.7295 (tm-30) REVERT: g 265 LYS cc_start: 0.8414 (mttt) cc_final: 0.7781 (mtmt) REVERT: g 278 GLU cc_start: 0.7092 (pt0) cc_final: 0.6814 (pt0) REVERT: g 299 LYS cc_start: 0.7730 (mmtt) cc_final: 0.7334 (mmtp) REVERT: g 356 LYS cc_start: 0.6974 (tttt) cc_final: 0.6667 (pttp) REVERT: g 358 GLU cc_start: 0.6942 (tt0) cc_final: 0.6702 (tt0) REVERT: g 364 TYR cc_start: 0.7451 (m-80) cc_final: 0.7238 (m-80) REVERT: g 499 GLN cc_start: 0.8251 (OUTLIER) cc_final: 0.7576 (pt0) REVERT: g 526 ARG cc_start: 0.7480 (OUTLIER) cc_final: 0.7153 (mpt90) REVERT: g 529 SER cc_start: 0.8426 (m) cc_final: 0.8225 (m) REVERT: g 553 ASP cc_start: 0.6229 (m-30) cc_final: 0.5947 (m-30) REVERT: g 575 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7296 (mm-30) REVERT: g 585 ASP cc_start: 0.7727 (t0) cc_final: 0.7367 (m-30) REVERT: G 46 LYS cc_start: 0.7930 (OUTLIER) cc_final: 0.7317 (mptt) REVERT: G 86 ASP cc_start: 0.7582 (t70) cc_final: 0.7348 (t0) REVERT: G 102 GLU cc_start: 0.6642 (mm-30) cc_final: 0.6309 (tp30) REVERT: G 106 GLN cc_start: 0.7338 (tp-100) cc_final: 0.7138 (tp40) REVERT: G 127 LYS cc_start: 0.7867 (mttt) cc_final: 0.7518 (mtpp) REVERT: G 234 MET cc_start: 0.7820 (OUTLIER) cc_final: 0.7591 (mtt) REVERT: G 265 LYS cc_start: 0.8024 (ptpp) cc_final: 0.7259 (ptmm) REVERT: G 274 GLN cc_start: 0.6783 (tt0) cc_final: 0.6415 (tt0) REVERT: G 278 GLU cc_start: 0.7106 (pt0) cc_final: 0.6774 (mt-10) REVERT: G 299 LYS cc_start: 0.7804 (mmtm) cc_final: 0.7424 (mmmm) REVERT: G 311 LYS cc_start: 0.8035 (mmmt) cc_final: 0.7815 (mptt) REVERT: G 358 GLU cc_start: 0.7496 (mt-10) cc_final: 0.6802 (mm-30) REVERT: G 359 MET cc_start: 0.7573 (OUTLIER) cc_final: 0.6683 (tmm) REVERT: G 435 LYS cc_start: 0.7574 (mttt) cc_final: 0.6781 (mmmt) REVERT: G 445 SER cc_start: 0.7355 (p) cc_final: 0.7043 (p) REVERT: G 486 LYS cc_start: 0.7420 (mmtt) cc_final: 0.7122 (mmmm) REVERT: G 499 GLN cc_start: 0.7726 (pt0) cc_final: 0.7428 (pp30) REVERT: G 553 ASP cc_start: 0.7573 (m-30) cc_final: 0.7217 (t70) REVERT: G 554 MET cc_start: 0.8359 (OUTLIER) cc_final: 0.7495 (mpt) REVERT: G 570 VAL cc_start: 0.7668 (t) cc_final: 0.7457 (m) REVERT: G 571 LYS cc_start: 0.7304 (mttt) cc_final: 0.6907 (mtmm) REVERT: G 575 GLU cc_start: 0.7682 (OUTLIER) cc_final: 0.7135 (mt-10) REVERT: h 10 ILE cc_start: 0.6961 (OUTLIER) cc_final: 0.6310 (tt) REVERT: h 28 SER cc_start: 0.7787 (m) cc_final: 0.7452 (p) REVERT: h 59 LYS cc_start: 0.8078 (tptt) cc_final: 0.7768 (tptt) REVERT: h 71 LYS cc_start: 0.7943 (mmmt) cc_final: 0.7497 (ptmm) REVERT: h 107 GLU cc_start: 0.7168 (tp30) cc_final: 0.6577 (tp30) REVERT: h 110 LYS cc_start: 0.7527 (tttt) cc_final: 0.7119 (ttpp) REVERT: h 127 LYS cc_start: 0.8115 (ttpp) cc_final: 0.7727 (ttpp) REVERT: h 156 GLU cc_start: 0.7813 (pt0) cc_final: 0.7501 (mt-10) REVERT: h 166 MET cc_start: 0.7830 (mmt) cc_final: 0.7623 (mmt) REVERT: h 170 LEU cc_start: 0.8523 (mt) cc_final: 0.8147 (mt) REVERT: h 180 LYS cc_start: 0.7904 (ttpt) cc_final: 0.7696 (ttpp) REVERT: h 190 ASP cc_start: 0.7064 (OUTLIER) cc_final: 0.6737 (p0) REVERT: h 240 LYS cc_start: 0.7559 (mmtt) cc_final: 0.6984 (mmmt) REVERT: h 245 ASN cc_start: 0.8256 (OUTLIER) cc_final: 0.8018 (t0) REVERT: h 264 VAL cc_start: 0.7972 (t) cc_final: 0.7443 (t) REVERT: h 280 GLU cc_start: 0.7173 (tt0) cc_final: 0.6448 (tm-30) REVERT: h 281 LYS cc_start: 0.7739 (mttt) cc_final: 0.7068 (mmtp) REVERT: h 284 GLN cc_start: 0.7763 (mt0) cc_final: 0.7269 (mt0) REVERT: h 351 LEU cc_start: 0.7711 (tp) cc_final: 0.7471 (tm) REVERT: h 355 MET cc_start: 0.7599 (ptm) cc_final: 0.7391 (ptp) REVERT: h 360 GLU cc_start: 0.6744 (mt-10) cc_final: 0.6444 (mp0) REVERT: h 388 GLU cc_start: 0.7128 (tp30) cc_final: 0.6846 (mm-30) REVERT: h 390 GLU cc_start: 0.7173 (tt0) cc_final: 0.6879 (tt0) REVERT: h 407 LYS cc_start: 0.8572 (mttt) cc_final: 0.8189 (mmtm) REVERT: h 467 LYS cc_start: 0.8065 (ttpp) cc_final: 0.7437 (mmmt) REVERT: h 479 TYR cc_start: 0.8237 (OUTLIER) cc_final: 0.6385 (t80) REVERT: h 501 LEU cc_start: 0.7927 (OUTLIER) cc_final: 0.7719 (mt) REVERT: H 81 LYS cc_start: 0.6941 (mtpt) cc_final: 0.6607 (mtpp) REVERT: H 110 LYS cc_start: 0.6814 (tttt) cc_final: 0.6501 (ttpp) REVERT: H 142 GLU cc_start: 0.6992 (OUTLIER) cc_final: 0.6761 (mp0) REVERT: H 202 LYS cc_start: 0.8146 (mmtt) cc_final: 0.7941 (mmmt) REVERT: H 240 LYS cc_start: 0.7674 (mttt) cc_final: 0.7191 (mtpp) REVERT: H 263 HIS cc_start: 0.7221 (m90) cc_final: 0.6873 (m-70) REVERT: H 280 GLU cc_start: 0.7312 (tp30) cc_final: 0.7091 (tm-30) REVERT: H 398 MET cc_start: 0.7959 (mmm) cc_final: 0.7728 (mmm) REVERT: H 407 LYS cc_start: 0.8018 (mttt) cc_final: 0.7508 (mmtt) REVERT: H 422 LYS cc_start: 0.7538 (tttm) cc_final: 0.7049 (ttmt) REVERT: H 444 LYS cc_start: 0.7922 (pttp) cc_final: 0.7657 (pttp) REVERT: H 467 LYS cc_start: 0.8209 (mttt) cc_final: 0.7762 (mptt) REVERT: H 498 GLU cc_start: 0.7595 (tt0) cc_final: 0.7152 (tt0) REVERT: H 522 GLU cc_start: 0.7965 (tt0) cc_final: 0.7764 (tt0) REVERT: q 10 ASN cc_start: 0.7607 (m-40) cc_final: 0.7367 (m-40) REVERT: q 61 LYS cc_start: 0.7976 (tttt) cc_final: 0.7530 (tmmt) REVERT: q 116 LYS cc_start: 0.7631 (tttt) cc_final: 0.7270 (tttp) REVERT: q 140 LYS cc_start: 0.7420 (mttt) cc_final: 0.6903 (mmtm) REVERT: q 153 LYS cc_start: 0.8079 (mtmt) cc_final: 0.7243 (mmmt) REVERT: q 156 LYS cc_start: 0.7222 (OUTLIER) cc_final: 0.6751 (tttt) REVERT: q 170 LYS cc_start: 0.7450 (OUTLIER) cc_final: 0.7236 (mmtm) REVERT: q 171 LYS cc_start: 0.7774 (OUTLIER) cc_final: 0.7232 (mptp) REVERT: q 172 TYR cc_start: 0.8322 (t80) cc_final: 0.8073 (t80) REVERT: q 246 LYS cc_start: 0.7735 (mttt) cc_final: 0.6982 (mppt) REVERT: q 281 GLU cc_start: 0.7085 (mm-30) cc_final: 0.6788 (mt-10) REVERT: q 282 LYS cc_start: 0.7754 (mttt) cc_final: 0.7531 (mtmm) REVERT: q 287 MET cc_start: 0.7848 (ptp) cc_final: 0.7579 (ptp) REVERT: q 339 THR cc_start: 0.8475 (m) cc_final: 0.8162 (p) REVERT: q 354 LEU cc_start: 0.8634 (mp) cc_final: 0.8243 (mm) REVERT: q 363 ILE cc_start: 0.7731 (OUTLIER) cc_final: 0.7483 (mm) REVERT: q 371 PHE cc_start: 0.7309 (OUTLIER) cc_final: 0.6733 (m-80) REVERT: q 409 LYS cc_start: 0.8272 (tttt) cc_final: 0.7557 (tptt) REVERT: q 445 LEU cc_start: 0.7726 (mt) cc_final: 0.7497 (mt) REVERT: q 457 GLU cc_start: 0.7376 (mt-10) cc_final: 0.6969 (mt-10) REVERT: q 465 GLU cc_start: 0.7242 (mt-10) cc_final: 0.6801 (mt-10) REVERT: q 495 LEU cc_start: 0.8458 (OUTLIER) cc_final: 0.8239 (tp) REVERT: q 543 GLN cc_start: 0.8538 (tt0) cc_final: 0.8078 (tt0) REVERT: q 548 LYS cc_start: 0.7918 (tttt) cc_final: 0.7064 (ttpp) REVERT: Q 30 LYS cc_start: 0.7819 (mttt) cc_final: 0.7421 (mtmp) REVERT: Q 41 MET cc_start: 0.7964 (ttp) cc_final: 0.7653 (ttp) REVERT: Q 61 LYS cc_start: 0.7614 (tttt) cc_final: 0.6947 (ttmm) REVERT: Q 73 ARG cc_start: 0.7289 (mtt90) cc_final: 0.7010 (mtm-85) REVERT: Q 90 GLU cc_start: 0.7578 (tp30) cc_final: 0.7248 (mm-30) REVERT: Q 93 LYS cc_start: 0.7768 (tttp) cc_final: 0.7412 (ttmm) REVERT: Q 115 GLU cc_start: 0.7487 (tt0) cc_final: 0.7117 (tt0) REVERT: Q 136 LYS cc_start: 0.7581 (mttt) cc_final: 0.7227 (mtpp) REVERT: Q 140 LYS cc_start: 0.7982 (mttt) cc_final: 0.7526 (mmtt) REVERT: Q 161 LYS cc_start: 0.8239 (pttt) cc_final: 0.7983 (pttt) REVERT: Q 164 LYS cc_start: 0.7772 (ttpp) cc_final: 0.7394 (ttpp) REVERT: Q 246 LYS cc_start: 0.7494 (mttt) cc_final: 0.6715 (mmtt) REVERT: Q 255 ASP cc_start: 0.7511 (t0) cc_final: 0.6987 (p0) REVERT: Q 271 GLN cc_start: 0.8052 (mm-40) cc_final: 0.7786 (tp-100) REVERT: Q 299 ILE cc_start: 0.7896 (mt) cc_final: 0.7567 (mp) REVERT: Q 315 ARG cc_start: 0.7759 (OUTLIER) cc_final: 0.6380 (mpt-90) REVERT: Q 359 LYS cc_start: 0.6783 (mttt) cc_final: 0.6383 (mptp) REVERT: Q 371 PHE cc_start: 0.7971 (OUTLIER) cc_final: 0.6485 (m-80) REVERT: Q 409 LYS cc_start: 0.7519 (OUTLIER) cc_final: 0.7198 (mmtt) REVERT: Q 427 GLU cc_start: 0.7344 (mp0) cc_final: 0.7027 (mp0) REVERT: Q 436 LYS cc_start: 0.8173 (mttt) cc_final: 0.7888 (mmpt) REVERT: Q 447 LEU cc_start: 0.8585 (mt) cc_final: 0.8358 (mt) REVERT: Q 457 GLU cc_start: 0.6884 (mt-10) cc_final: 0.6441 (mt-10) REVERT: Q 507 GLU cc_start: 0.5284 (tt0) cc_final: 0.4855 (tt0) REVERT: Q 542 ASP cc_start: 0.6954 (m-30) cc_final: 0.6568 (t0) REVERT: z 5 LEU cc_start: 0.8026 (mt) cc_final: 0.7821 (tt) REVERT: z 9 LYS cc_start: 0.8005 (mttt) cc_final: 0.7666 (mmmm) REVERT: z 60 LYS cc_start: 0.7944 (tptp) cc_final: 0.7459 (tppt) REVERT: z 67 GLN cc_start: 0.7283 (mt0) cc_final: 0.7035 (mm-40) REVERT: z 116 ARG cc_start: 0.6684 (OUTLIER) cc_final: 0.6425 (mmt180) REVERT: z 257 ASP cc_start: 0.8118 (t0) cc_final: 0.7457 (t0) REVERT: z 266 GLU cc_start: 0.6335 (OUTLIER) cc_final: 0.6125 (mt-10) REVERT: z 298 GLN cc_start: 0.7483 (tt0) cc_final: 0.6503 (mt0) REVERT: z 319 ARG cc_start: 0.7572 (mmm160) cc_final: 0.7117 (mmm-85) REVERT: z 321 LYS cc_start: 0.8225 (mttt) cc_final: 0.7465 (mtpp) REVERT: z 363 LYS cc_start: 0.6701 (OUTLIER) cc_final: 0.6436 (ptmm) REVERT: z 374 LYS cc_start: 0.7882 (mmtt) cc_final: 0.7674 (mmtt) REVERT: z 381 LYS cc_start: 0.7468 (mttm) cc_final: 0.7205 (mmtp) REVERT: z 392 LYS cc_start: 0.7676 (mtpt) cc_final: 0.7422 (mtmt) REVERT: z 408 ASP cc_start: 0.7587 (OUTLIER) cc_final: 0.6978 (p0) REVERT: z 410 ASN cc_start: 0.7798 (OUTLIER) cc_final: 0.7395 (p0) REVERT: z 412 ILE cc_start: 0.8497 (OUTLIER) cc_final: 0.8227 (pt) REVERT: z 441 LYS cc_start: 0.7889 (OUTLIER) cc_final: 0.7675 (ptpp) REVERT: z 445 GLU cc_start: 0.7015 (tt0) cc_final: 0.6651 (tp30) REVERT: z 456 LYS cc_start: 0.7617 (mttt) cc_final: 0.7265 (mtpp) REVERT: z 465 ASP cc_start: 0.7149 (OUTLIER) cc_final: 0.6535 (t0) REVERT: z 487 ARG cc_start: 0.7591 (ttp80) cc_final: 0.7279 (ttp80) REVERT: z 531 ASP cc_start: 0.7772 (p0) cc_final: 0.7236 (p0) REVERT: Z 11 GLU cc_start: 0.7526 (mt-10) cc_final: 0.6991 (mp0) REVERT: Z 34 GLU cc_start: 0.6563 (tt0) cc_final: 0.6309 (tt0) REVERT: Z 67 GLN cc_start: 0.8167 (mm-40) cc_final: 0.7905 (mm110) REVERT: Z 120 ASP cc_start: 0.7505 (m-30) cc_final: 0.6959 (m-30) REVERT: Z 131 LYS cc_start: 0.8136 (mttt) cc_final: 0.7618 (mtpp) REVERT: Z 176 ASP cc_start: 0.7065 (m-30) cc_final: 0.6640 (m-30) REVERT: Z 232 TYR cc_start: 0.7327 (m-80) cc_final: 0.6861 (m-80) REVERT: Z 261 LYS cc_start: 0.7780 (tppp) cc_final: 0.7258 (tptp) REVERT: Z 275 LYS cc_start: 0.7420 (mmmt) cc_final: 0.7039 (tttt) REVERT: Z 335 GLU cc_start: 0.6613 (mt-10) cc_final: 0.6203 (mt-10) REVERT: Z 362 GLU cc_start: 0.7059 (pm20) cc_final: 0.6838 (pt0) REVERT: Z 381 LYS cc_start: 0.7677 (mttt) cc_final: 0.7225 (mmtt) REVERT: Z 392 LYS cc_start: 0.7352 (OUTLIER) cc_final: 0.7113 (mmtt) REVERT: Z 396 ARG cc_start: 0.7017 (ttt180) cc_final: 0.6700 (ttp80) REVERT: Z 439 LYS cc_start: 0.7846 (mppt) cc_final: 0.7368 (tttt) REVERT: Z 441 LYS cc_start: 0.7774 (ttpp) cc_final: 0.7375 (ptpp) REVERT: Z 492 ASP cc_start: 0.7239 (t0) cc_final: 0.6930 (t70) outliers start: 406 outliers final: 146 residues processed: 1884 average time/residue: 1.4442 time to fit residues: 3538.3827 Evaluate side-chains 1683 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 1476 time to evaluate : 5.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 201 LYS Chi-restraints excluded: chain a residue 226 CYS Chi-restraints excluded: chain a residue 352 SER Chi-restraints excluded: chain a residue 375 LYS Chi-restraints excluded: chain a residue 383 SER Chi-restraints excluded: chain a residue 402 LEU Chi-restraints excluded: chain a residue 502 LEU Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 174 ASP Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 282 LEU Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain A residue 383 SER Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain b residue 12 GLU Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 154 ILE Chi-restraints excluded: chain b residue 163 SER Chi-restraints excluded: chain b residue 288 GLN Chi-restraints excluded: chain b residue 300 ASP Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain b residue 461 SER Chi-restraints excluded: chain B residue 4 GLN Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 99 SER Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 182 LEU Chi-restraints excluded: chain B residue 243 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 421 ASN Chi-restraints excluded: chain d residue 26 ILE Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 74 VAL Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 162 ILE Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 231 LYS Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 308 LEU Chi-restraints excluded: chain d residue 320 GLU Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 333 ILE Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain D residue 13 ASN Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 161 LYS Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 249 GLU Chi-restraints excluded: chain D residue 256 ASP Chi-restraints excluded: chain D residue 325 SER Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 353 ILE Chi-restraints excluded: chain D residue 479 ASN Chi-restraints excluded: chain D residue 504 SER Chi-restraints excluded: chain e residue 82 THR Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 193 VAL 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 280 LYS Chi-restraints excluded: chain e residue 294 GLU Chi-restraints excluded: chain e residue 299 GLN Chi-restraints excluded: chain e residue 300 THR Chi-restraints excluded: chain e residue 359 ASN Chi-restraints excluded: chain e residue 380 ILE Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 456 GLU Chi-restraints excluded: chain e residue 535 LYS Chi-restraints excluded: chain E residue 33 LYS Chi-restraints excluded: chain E residue 52 LEU Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 173 ASP Chi-restraints excluded: chain E residue 181 LEU Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 337 GLN Chi-restraints excluded: chain E residue 404 VAL Chi-restraints excluded: chain E residue 459 ASP Chi-restraints excluded: chain E residue 466 GLN Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 23 SER Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 106 GLN Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 227 LYS Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 262 GLU 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 499 GLN Chi-restraints excluded: chain g residue 526 ARG Chi-restraints excluded: chain G residue 46 LYS Chi-restraints excluded: chain G residue 52 MET Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 159 ILE Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 234 MET Chi-restraints excluded: chain G residue 337 VAL Chi-restraints excluded: chain G residue 359 MET Chi-restraints excluded: chain G residue 473 SER Chi-restraints excluded: chain G residue 507 ASP Chi-restraints excluded: chain G residue 526 ARG Chi-restraints excluded: chain G residue 554 MET Chi-restraints excluded: chain G residue 575 GLU Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 176 ASP Chi-restraints excluded: chain h residue 190 ASP Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 245 ASN Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 327 ILE Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 406 ASN 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 511 THR Chi-restraints excluded: chain H residue 5 SER Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 142 GLU Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 309 ASP Chi-restraints excluded: chain H residue 319 SER Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 170 LYS Chi-restraints excluded: chain q residue 171 LYS Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain q residue 341 LEU Chi-restraints excluded: chain q residue 350 GLU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 371 PHE Chi-restraints excluded: chain q residue 426 THR Chi-restraints excluded: chain q residue 432 SER Chi-restraints excluded: chain q residue 495 LEU Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain q residue 542 ASP Chi-restraints excluded: chain Q residue 13 LEU Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 206 SER Chi-restraints excluded: chain Q residue 315 ARG Chi-restraints excluded: chain Q residue 354 LEU Chi-restraints excluded: chain Q residue 371 PHE Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 409 LYS Chi-restraints excluded: chain Q residue 426 THR 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 116 ARG Chi-restraints excluded: chain z residue 162 VAL Chi-restraints excluded: chain z residue 266 GLU Chi-restraints excluded: chain z residue 325 MET 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 410 ASN Chi-restraints excluded: chain z residue 412 ILE Chi-restraints excluded: chain z residue 441 LYS Chi-restraints excluded: chain z residue 442 THR Chi-restraints excluded: chain z residue 465 ASP Chi-restraints excluded: chain z residue 528 LEU Chi-restraints excluded: chain Z residue 3 LEU Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Z residue 178 VAL Chi-restraints excluded: chain Z residue 189 LEU Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 240 LEU Chi-restraints excluded: chain Z residue 257 ASP Chi-restraints excluded: chain Z residue 392 LYS Chi-restraints excluded: chain Z residue 500 ASP Chi-restraints excluded: chain Z residue 530 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 678 optimal weight: 2.9990 chunk 462 optimal weight: 5.9990 chunk 11 optimal weight: 4.9990 chunk 606 optimal weight: 1.9990 chunk 336 optimal weight: 4.9990 chunk 695 optimal weight: 3.9990 chunk 563 optimal weight: 7.9990 chunk 0 optimal weight: 10.0000 chunk 416 optimal weight: 8.9990 chunk 731 optimal weight: 0.0370 chunk 205 optimal weight: 4.9990 overall best weight: 2.8066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 GLN b 79 ASN b 118 GLN b 168 GLN b 260 GLN B 112 GLN B 142 ASN d 298 ASN D 461 ASN e 210 ASN e 338 ASN ** E 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 240 ASN g 274 GLN ** g 325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 338 ASN g 465 ASN ** g 530 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 535 HIS ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 493 GLN ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 37 GLN h 123 HIS H 291 ASN H 384 GLN ** q 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 311 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 446 GLN q 543 GLN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 27 GLN Q 92 GLN Q 129 GLN ** Q 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 69 GLN z 110 GLN z 198 GLN ** z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 83 GLN Z 201 HIS Z 217 HIS Z 515 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7309 moved from start: 0.7043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.085 66226 Z= 0.433 Angle : 0.755 18.065 89403 Z= 0.373 Chirality : 0.049 0.305 10679 Planarity : 0.005 0.081 11436 Dihedral : 7.660 164.807 9158 Min Nonbonded Distance : 1.832 Molprobity Statistics. All-atom Clashscore : 12.97 Ramachandran Plot: Outliers : 0.19 % Allowed : 3.68 % Favored : 96.13 % Rotamer: Outliers : 7.03 % Allowed : 19.88 % Favored : 73.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % 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: -0.72 (0.09), residues: 8456 helix: -0.19 (0.08), residues: 4153 sheet: 0.11 (0.16), residues: 1081 loop : -0.88 (0.10), residues: 3222 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.003 TRP E 325 HIS 0.015 0.002 HIS G 307 PHE 0.024 0.003 PHE g 365 TYR 0.040 0.003 TYR A 500 ARG 0.015 0.001 ARG Q 4 *********************** REFINEMENT MACRO_CYCLE 5 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 2225 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 505 poor density : 1720 time to evaluate : 6.147 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: a 18 GLU cc_start: 0.7232 (tt0) cc_final: 0.6842 (pm20) REVERT: a 23 ASP cc_start: 0.6701 (m-30) cc_final: 0.6377 (t0) REVERT: a 81 LYS cc_start: 0.7321 (mttt) cc_final: 0.6894 (mttt) REVERT: a 91 ASP cc_start: 0.6983 (m-30) cc_final: 0.6711 (m-30) REVERT: a 107 GLU cc_start: 0.7154 (tp30) cc_final: 0.6887 (tp30) REVERT: a 110 LYS cc_start: 0.7538 (tttt) cc_final: 0.6996 (ttpp) REVERT: a 138 ARG cc_start: 0.7630 (ttp80) cc_final: 0.7292 (ttp-110) REVERT: a 161 LYS cc_start: 0.7390 (mttt) cc_final: 0.7004 (mttm) REVERT: a 197 LYS cc_start: 0.7790 (tppt) cc_final: 0.7378 (mptt) REVERT: a 211 LYS cc_start: 0.7484 (mttt) cc_final: 0.7157 (mttm) REVERT: a 235 LYS cc_start: 0.7532 (mtpt) cc_final: 0.7293 (mppt) REVERT: a 248 ASP cc_start: 0.7658 (OUTLIER) cc_final: 0.7130 (t0) REVERT: a 284 ARG cc_start: 0.7445 (mtt-85) cc_final: 0.7189 (mtt-85) REVERT: a 286 LYS cc_start: 0.7532 (tttm) cc_final: 0.7250 (tttt) REVERT: a 287 LYS cc_start: 0.7990 (mttm) cc_final: 0.7522 (mmmt) REVERT: a 299 THR cc_start: 0.8589 (m) cc_final: 0.8182 (p) REVERT: a 300 LYS cc_start: 0.7720 (mmtt) cc_final: 0.7151 (mmtm) REVERT: a 360 GLU cc_start: 0.7815 (tt0) cc_final: 0.7319 (tt0) REVERT: a 375 LYS cc_start: 0.7740 (OUTLIER) cc_final: 0.7150 (mttp) REVERT: a 476 LYS cc_start: 0.8357 (mmmt) cc_final: 0.7984 (mmmm) REVERT: a 494 ARG cc_start: 0.5032 (tmm160) cc_final: 0.4762 (ttp80) REVERT: a 508 LYS cc_start: 0.7981 (pttp) cc_final: 0.7629 (ptmm) REVERT: a 514 HIS cc_start: 0.6966 (m-70) cc_final: 0.6593 (m170) REVERT: A 41 LYS cc_start: 0.7930 (mttt) cc_final: 0.7383 (mtpt) REVERT: A 51 LYS cc_start: 0.8066 (mtpt) cc_final: 0.7206 (mptp) REVERT: A 65 ASP cc_start: 0.7384 (t0) cc_final: 0.7125 (m-30) REVERT: A 81 LYS cc_start: 0.7078 (mttt) cc_final: 0.6591 (mttm) REVERT: A 89 GLN cc_start: 0.8036 (OUTLIER) cc_final: 0.7673 (tm130) REVERT: A 93 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6825 (mt-10) REVERT: A 119 LYS cc_start: 0.8430 (mmtt) cc_final: 0.8179 (mmtt) REVERT: A 134 ARG cc_start: 0.7601 (ttp80) cc_final: 0.7195 (ttp80) REVERT: A 138 ARG cc_start: 0.7197 (mtm110) cc_final: 0.6829 (mtm-85) REVERT: A 188 LYS cc_start: 0.8280 (tttt) cc_final: 0.7827 (tmmt) REVERT: A 197 LYS cc_start: 0.7946 (ttpt) cc_final: 0.7516 (pttm) REVERT: A 201 LYS cc_start: 0.6980 (mttt) cc_final: 0.6495 (mtmt) REVERT: A 211 LYS cc_start: 0.8228 (mttp) cc_final: 0.7869 (mttm) REVERT: A 225 ASN cc_start: 0.7433 (t0) cc_final: 0.6850 (p0) REVERT: A 235 LYS cc_start: 0.7624 (mttt) cc_final: 0.7323 (mmtm) REVERT: A 255 ARG cc_start: 0.7501 (mpp-170) cc_final: 0.7204 (mpp80) REVERT: A 275 LYS cc_start: 0.7645 (ttmt) cc_final: 0.7376 (ttpp) REVERT: A 286 LYS cc_start: 0.7041 (tttm) cc_final: 0.6654 (tttt) REVERT: A 290 ASP cc_start: 0.7544 (m-30) cc_final: 0.7294 (m-30) REVERT: A 304 ASP cc_start: 0.7105 (m-30) cc_final: 0.6631 (t70) REVERT: A 322 LYS cc_start: 0.7970 (mppt) cc_final: 0.7418 (mppt) REVERT: A 343 ASN cc_start: 0.7456 (t0) cc_final: 0.7068 (t0) REVERT: A 349 THR cc_start: 0.7079 (t) cc_final: 0.6877 (p) REVERT: A 365 LYS cc_start: 0.8277 (ttpp) cc_final: 0.7950 (tttm) REVERT: A 369 ASP cc_start: 0.7012 (m-30) cc_final: 0.6773 (m-30) REVERT: A 392 ASP cc_start: 0.7395 (p0) cc_final: 0.6992 (m-30) REVERT: A 397 GLU cc_start: 0.7112 (tt0) cc_final: 0.6873 (tp30) REVERT: A 411 ARG cc_start: 0.7660 (OUTLIER) cc_final: 0.6206 (mpt-90) REVERT: A 412 THR cc_start: 0.7793 (m) cc_final: 0.7563 (m) REVERT: A 460 LYS cc_start: 0.7200 (mttt) cc_final: 0.6901 (mttm) REVERT: A 519 GLU cc_start: 0.7484 (tt0) cc_final: 0.7165 (mt-10) REVERT: A 532 LEU cc_start: 0.7837 (OUTLIER) cc_final: 0.7583 (tp) REVERT: A 542 ASP cc_start: 0.7742 (t0) cc_final: 0.7431 (t0) REVERT: A 544 MET cc_start: 0.7963 (OUTLIER) cc_final: 0.7463 (tmm) REVERT: b 13 GLU cc_start: 0.7334 (OUTLIER) cc_final: 0.6442 (mp0) REVERT: b 16 GLU cc_start: 0.7236 (tp30) cc_final: 0.6482 (tp30) REVERT: b 65 LYS cc_start: 0.7841 (mttt) cc_final: 0.7474 (mtpp) REVERT: b 99 SER cc_start: 0.8063 (t) cc_final: 0.7668 (m) REVERT: b 122 GLU cc_start: 0.7060 (mt-10) cc_final: 0.6853 (mm-30) REVERT: b 175 GLU cc_start: 0.7048 (mm-30) cc_final: 0.6773 (tp30) REVERT: b 217 LYS cc_start: 0.8087 (ptmt) cc_final: 0.7298 (ptmt) REVERT: b 228 ASN cc_start: 0.8009 (m-40) cc_final: 0.7646 (m110) REVERT: b 263 LYS cc_start: 0.7148 (tttm) cc_final: 0.6855 (tptt) REVERT: b 265 GLU cc_start: 0.7570 (tm-30) cc_final: 0.7235 (tm-30) REVERT: b 266 ARG cc_start: 0.6976 (OUTLIER) cc_final: 0.6291 (mtp180) REVERT: b 270 LYS cc_start: 0.7362 (tttt) cc_final: 0.6965 (ttmt) REVERT: b 275 LYS cc_start: 0.7802 (ttmm) cc_final: 0.7265 (ttmm) REVERT: b 295 GLU cc_start: 0.7694 (tt0) cc_final: 0.7334 (tt0) REVERT: b 328 THR cc_start: 0.8367 (p) cc_final: 0.8067 (m) REVERT: b 355 LYS cc_start: 0.7836 (tttt) cc_final: 0.7201 (tttp) REVERT: b 370 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.6198 (mmm-85) REVERT: b 413 LYS cc_start: 0.7588 (tttm) cc_final: 0.7347 (tttp) REVERT: b 476 ASN cc_start: 0.8033 (m-40) cc_final: 0.7422 (m110) REVERT: B 4 GLN cc_start: 0.7410 (OUTLIER) cc_final: 0.7035 (tm-30) REVERT: B 9 GLN cc_start: 0.8229 (mt0) cc_final: 0.7729 (mt0) REVERT: B 24 VAL cc_start: 0.7883 (t) cc_final: 0.7539 (m) REVERT: B 40 LYS cc_start: 0.8787 (mmtt) cc_final: 0.8540 (mmtp) REVERT: B 65 LYS cc_start: 0.7923 (ptpp) cc_final: 0.7417 (mmmt) REVERT: B 82 LYS cc_start: 0.7423 (tttm) cc_final: 0.7191 (tttm) REVERT: B 107 GLU cc_start: 0.7448 (tt0) cc_final: 0.7053 (tt0) REVERT: B 122 GLU cc_start: 0.7101 (mt-10) cc_final: 0.6645 (pt0) REVERT: B 145 ASP cc_start: 0.7048 (t0) cc_final: 0.6294 (m-30) REVERT: B 146 LYS cc_start: 0.8383 (tptp) cc_final: 0.7975 (tptp) REVERT: B 148 MET cc_start: 0.7789 (mtp) cc_final: 0.7536 (mtp) REVERT: B 191 GLU cc_start: 0.7928 (mm-30) cc_final: 0.7689 (mm-30) REVERT: B 194 GLN cc_start: 0.8045 (OUTLIER) cc_final: 0.6588 (tp-100) REVERT: B 216 LYS cc_start: 0.7835 (mmtt) cc_final: 0.7553 (mmmt) REVERT: B 230 LYS cc_start: 0.7245 (mppt) cc_final: 0.6740 (mmpt) REVERT: B 263 LYS cc_start: 0.7384 (tttt) cc_final: 0.7086 (tmtt) REVERT: B 270 LYS cc_start: 0.7343 (tttt) cc_final: 0.6989 (ttpp) REVERT: B 307 GLU cc_start: 0.7382 (pt0) cc_final: 0.7135 (pt0) REVERT: B 339 GLU cc_start: 0.7421 (mt-10) cc_final: 0.7055 (mm-30) REVERT: B 347 MET cc_start: 0.8354 (OUTLIER) cc_final: 0.8100 (ttm) REVERT: B 355 LYS cc_start: 0.8105 (tttt) cc_final: 0.7204 (tptp) REVERT: B 370 ARG cc_start: 0.7908 (OUTLIER) cc_final: 0.7700 (mmm160) REVERT: B 391 LEU cc_start: 0.8574 (mt) cc_final: 0.8221 (mm) REVERT: B 431 GLU cc_start: 0.7068 (mt-10) cc_final: 0.6708 (mt-10) REVERT: B 440 LEU cc_start: 0.7842 (mt) cc_final: 0.7610 (mm) REVERT: B 458 LYS cc_start: 0.8414 (mttt) cc_final: 0.8137 (mttp) REVERT: B 461 SER cc_start: 0.8362 (m) cc_final: 0.8137 (p) REVERT: B 472 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.8306 (mp) REVERT: d 18 GLN cc_start: 0.7479 (mt0) cc_final: 0.7106 (tt0) REVERT: d 22 LYS cc_start: 0.6980 (mttt) cc_final: 0.6600 (mtmp) REVERT: d 26 ILE cc_start: 0.7998 (OUTLIER) cc_final: 0.7750 (mp) REVERT: d 37 THR cc_start: 0.8848 (OUTLIER) cc_final: 0.8539 (m) REVERT: d 49 LYS cc_start: 0.7882 (tttt) cc_final: 0.7307 (ttpp) REVERT: d 108 GLU cc_start: 0.7786 (tt0) cc_final: 0.7512 (tt0) REVERT: d 129 LYS cc_start: 0.7583 (tttt) cc_final: 0.6920 (ttpp) REVERT: d 131 SER cc_start: 0.7889 (t) cc_final: 0.7441 (m) REVERT: d 221 LYS cc_start: 0.6935 (tppt) cc_final: 0.6696 (mtpt) REVERT: d 231 LYS cc_start: 0.8179 (OUTLIER) cc_final: 0.7625 (mptt) REVERT: d 233 LYS cc_start: 0.7454 (mttt) cc_final: 0.7136 (mttp) REVERT: d 260 MET cc_start: 0.7995 (OUTLIER) cc_final: 0.7718 (mtp) REVERT: d 273 ASN cc_start: 0.6876 (m-40) cc_final: 0.6565 (p0) REVERT: d 277 LYS cc_start: 0.8050 (mttt) cc_final: 0.7602 (mttm) REVERT: d 322 GLU cc_start: 0.7382 (OUTLIER) cc_final: 0.7108 (mm-30) REVERT: d 351 GLU cc_start: 0.8023 (pt0) cc_final: 0.6923 (tt0) REVERT: d 362 ARG cc_start: 0.8011 (OUTLIER) cc_final: 0.7741 (mtp180) REVERT: d 391 GLU cc_start: 0.7284 (tt0) cc_final: 0.6933 (tt0) REVERT: d 406 LYS cc_start: 0.8127 (ttpt) cc_final: 0.7846 (ptpt) REVERT: d 464 LYS cc_start: 0.7954 (mttt) cc_final: 0.7617 (mtmt) REVERT: d 468 GLU cc_start: 0.7439 (mt-10) cc_final: 0.7193 (mt-10) REVERT: d 485 ARG cc_start: 0.7527 (ptt90) cc_final: 0.6838 (tmm-80) REVERT: d 516 LYS cc_start: 0.8194 (ttpt) cc_final: 0.7615 (ttmm) REVERT: D 13 ASN cc_start: 0.6182 (OUTLIER) cc_final: 0.5857 (p0) REVERT: D 30 SER cc_start: 0.8299 (m) cc_final: 0.7970 (p) REVERT: D 66 LYS cc_start: 0.7812 (tttt) cc_final: 0.7464 (ttpt) REVERT: D 108 GLU cc_start: 0.7566 (tt0) cc_final: 0.7289 (tt0) REVERT: D 231 LYS cc_start: 0.7996 (mttt) cc_final: 0.7361 (ttpp) REVERT: D 245 LYS cc_start: 0.8182 (tttt) cc_final: 0.7645 (tmtt) REVERT: D 256 ASP cc_start: 0.7229 (OUTLIER) cc_final: 0.6968 (t70) REVERT: D 261 ASP cc_start: 0.6832 (m-30) cc_final: 0.6392 (m-30) REVERT: D 277 LYS cc_start: 0.7838 (mptt) cc_final: 0.7358 (mptt) REVERT: D 319 GLU cc_start: 0.7616 (pm20) cc_final: 0.7312 (pm20) REVERT: D 322 GLU cc_start: 0.7345 (tt0) cc_final: 0.6993 (pm20) REVERT: D 331 LYS cc_start: 0.8154 (mttt) cc_final: 0.7368 (mmpt) REVERT: D 340 THR cc_start: 0.8449 (OUTLIER) cc_final: 0.8128 (p) REVERT: D 351 GLU cc_start: 0.7779 (tt0) cc_final: 0.7391 (tt0) REVERT: D 388 ASP cc_start: 0.7195 (m-30) cc_final: 0.6730 (m-30) REVERT: D 394 LEU cc_start: 0.7848 (mt) cc_final: 0.7598 (mp) REVERT: D 406 LYS cc_start: 0.7550 (ttpt) cc_final: 0.7310 (ttmt) REVERT: D 418 GLU cc_start: 0.7113 (mp0) cc_final: 0.6831 (mm-30) REVERT: D 427 LYS cc_start: 0.8054 (tttt) cc_final: 0.7791 (ttmm) REVERT: D 464 LYS cc_start: 0.8434 (mttt) cc_final: 0.8086 (tmtt) REVERT: D 472 LYS cc_start: 0.8060 (mmtt) cc_final: 0.7461 (mtpt) REVERT: D 493 TYR cc_start: 0.8025 (t80) cc_final: 0.7801 (t80) REVERT: D 516 LYS cc_start: 0.7890 (tttp) cc_final: 0.7364 (ttmt) REVERT: e 33 LYS cc_start: 0.7542 (tttt) cc_final: 0.6683 (ttpm) REVERT: e 34 ASP cc_start: 0.6639 (t0) cc_final: 0.6110 (t0) REVERT: e 38 LYS cc_start: 0.7664 (OUTLIER) cc_final: 0.7188 (mttt) REVERT: e 39 LYS cc_start: 0.8030 (mttt) cc_final: 0.7295 (mptt) REVERT: e 63 THR cc_start: 0.8675 (OUTLIER) cc_final: 0.8424 (p) REVERT: e 145 LYS cc_start: 0.8150 (mttt) cc_final: 0.7874 (mttt) REVERT: e 151 ASP cc_start: 0.7153 (m-30) cc_final: 0.6719 (m-30) REVERT: e 155 LYS cc_start: 0.7770 (OUTLIER) cc_final: 0.7193 (mttt) REVERT: e 185 LYS cc_start: 0.7839 (mttt) cc_final: 0.7626 (mttm) REVERT: e 225 LYS cc_start: 0.7905 (tppt) cc_final: 0.7350 (mmtp) REVERT: e 238 LYS cc_start: 0.8576 (OUTLIER) cc_final: 0.7945 (pmtt) REVERT: e 253 GLN cc_start: 0.8376 (OUTLIER) cc_final: 0.8012 (mt0) REVERT: e 268 LYS cc_start: 0.7533 (mmtt) cc_final: 0.6742 (mttt) REVERT: e 277 GLU cc_start: 0.7600 (OUTLIER) cc_final: 0.7365 (tm-30) REVERT: e 286 LYS cc_start: 0.7580 (mttp) cc_final: 0.7198 (mttp) REVERT: e 293 GLU cc_start: 0.7210 (tt0) cc_final: 0.6831 (mm-30) REVERT: e 297 LYS cc_start: 0.7216 (tttt) cc_final: 0.6801 (mtmt) REVERT: e 299 GLN cc_start: 0.7341 (OUTLIER) cc_final: 0.6875 (mm-40) REVERT: e 307 LYS cc_start: 0.7416 (mmmm) cc_final: 0.7046 (mmmm) REVERT: e 308 GLU cc_start: 0.7389 (tt0) cc_final: 0.7036 (tt0) REVERT: e 312 ASP cc_start: 0.7418 (m-30) cc_final: 0.7071 (m-30) REVERT: e 319 ASP cc_start: 0.7059 (t70) cc_final: 0.6696 (m-30) REVERT: e 329 ASP cc_start: 0.7751 (OUTLIER) cc_final: 0.7499 (m-30) REVERT: e 350 GLU cc_start: 0.7183 (mm-30) cc_final: 0.6944 (mp0) REVERT: e 359 ASN cc_start: 0.8432 (m-40) cc_final: 0.8112 (m-40) REVERT: e 365 ARG cc_start: 0.7828 (ttp-110) cc_final: 0.7285 (ttp-110) REVERT: e 367 GLN cc_start: 0.7863 (OUTLIER) cc_final: 0.7434 (mt0) REVERT: e 402 LYS cc_start: 0.8309 (mttt) cc_final: 0.8056 (mptt) REVERT: E 39 LYS cc_start: 0.7839 (mttm) cc_final: 0.7293 (mmmt) REVERT: E 41 GLN cc_start: 0.8034 (mt0) cc_final: 0.7598 (mt0) REVERT: E 62 LYS cc_start: 0.7847 (mttt) cc_final: 0.7328 (mtmm) REVERT: E 80 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7428 (pp20) REVERT: E 86 ASP cc_start: 0.6835 (t0) cc_final: 0.6576 (t0) REVERT: E 90 ILE cc_start: 0.8132 (mt) cc_final: 0.7891 (mt) REVERT: E 151 ASP cc_start: 0.6827 (m-30) cc_final: 0.6420 (m-30) REVERT: E 198 ASP cc_start: 0.8297 (OUTLIER) cc_final: 0.7479 (p0) REVERT: E 222 ASP cc_start: 0.7882 (OUTLIER) cc_final: 0.7382 (t0) REVERT: E 225 LYS cc_start: 0.8266 (mmmt) cc_final: 0.7886 (mmpt) REVERT: E 240 ILE cc_start: 0.7993 (OUTLIER) cc_final: 0.7737 (pp) REVERT: E 280 LYS cc_start: 0.8529 (pttp) cc_final: 0.8079 (ptmt) REVERT: E 284 LYS cc_start: 0.7748 (ptmt) cc_final: 0.7205 (ptmm) REVERT: E 293 GLU cc_start: 0.7402 (tt0) cc_final: 0.6955 (mp0) REVERT: E 373 LYS cc_start: 0.8299 (ptpp) cc_final: 0.8053 (ptmt) REVERT: E 415 ILE cc_start: 0.7805 (mm) cc_final: 0.7554 (mt) REVERT: E 447 GLU cc_start: 0.7433 (mp0) cc_final: 0.7130 (mp0) REVERT: E 465 ASP cc_start: 0.7026 (p0) cc_final: 0.6458 (p0) REVERT: E 513 ASP cc_start: 0.7678 (p0) cc_final: 0.7458 (p0) REVERT: E 515 LEU cc_start: 0.9034 (OUTLIER) cc_final: 0.8632 (mm) REVERT: E 547 MET cc_start: 0.8163 (ttp) cc_final: 0.7887 (ttm) REVERT: g 18 ARG cc_start: 0.7350 (tpp80) cc_final: 0.6686 (mmt90) REVERT: g 29 LYS cc_start: 0.7031 (mtpt) cc_final: 0.6752 (mmmt) REVERT: g 44 MET cc_start: 0.8615 (mmp) cc_final: 0.8222 (mmm) REVERT: g 47 MET cc_start: 0.8228 (ttm) cc_final: 0.7605 (mtp) REVERT: g 69 ASP cc_start: 0.7516 (t70) cc_final: 0.7279 (t70) REVERT: g 80 GLU cc_start: 0.7384 (mm-30) cc_final: 0.6863 (mm-30) REVERT: g 86 ASP cc_start: 0.7987 (t70) cc_final: 0.7635 (t0) REVERT: g 102 GLU cc_start: 0.7059 (tp30) cc_final: 0.6454 (tp30) REVERT: g 113 GLU cc_start: 0.8168 (tt0) cc_final: 0.7537 (mp0) REVERT: g 115 ASN cc_start: 0.7927 (t0) cc_final: 0.7391 (t0) REVERT: g 123 GLN cc_start: 0.6907 (mt0) cc_final: 0.6636 (mm110) REVERT: g 137 LYS cc_start: 0.8288 (tttt) cc_final: 0.7933 (ttpt) REVERT: g 141 LYS cc_start: 0.8649 (pptt) cc_final: 0.8252 (pptt) REVERT: g 199 ASP cc_start: 0.8074 (OUTLIER) cc_final: 0.7568 (p0) REVERT: g 208 LYS cc_start: 0.8633 (mtmm) cc_final: 0.7849 (mttm) REVERT: g 221 LYS cc_start: 0.7774 (mppt) cc_final: 0.6975 (mmmm) REVERT: g 227 LYS cc_start: 0.7852 (OUTLIER) cc_final: 0.7549 (mtpp) REVERT: g 236 ARG cc_start: 0.7864 (mmt90) cc_final: 0.7512 (mtt90) REVERT: g 251 GLU cc_start: 0.7592 (mt-10) cc_final: 0.7270 (mt-10) REVERT: g 260 ASN cc_start: 0.7527 (m-40) cc_final: 0.6980 (t0) REVERT: g 261 ILE cc_start: 0.8185 (mt) cc_final: 0.7894 (mm) REVERT: g 265 LYS cc_start: 0.8384 (mttt) cc_final: 0.7978 (mmtt) REVERT: g 298 GLU cc_start: 0.7522 (OUTLIER) cc_final: 0.7322 (pt0) REVERT: g 299 LYS cc_start: 0.7720 (mmtt) cc_final: 0.7111 (mppt) REVERT: g 328 ILE cc_start: 0.7419 (OUTLIER) cc_final: 0.7148 (mm) REVERT: g 356 LYS cc_start: 0.7387 (tttt) cc_final: 0.7027 (pttp) REVERT: g 358 GLU cc_start: 0.7327 (tt0) cc_final: 0.6985 (tt0) REVERT: g 364 TYR cc_start: 0.7792 (m-80) cc_final: 0.7588 (m-80) REVERT: g 486 LYS cc_start: 0.8027 (OUTLIER) cc_final: 0.7779 (tptp) REVERT: g 489 GLU cc_start: 0.7601 (mm-30) cc_final: 0.7356 (mt-10) REVERT: g 529 SER cc_start: 0.8453 (m) cc_final: 0.8208 (p) REVERT: g 550 LYS cc_start: 0.7671 (mmtt) cc_final: 0.7279 (mmtt) REVERT: g 566 LYS cc_start: 0.8028 (mmmt) cc_final: 0.7763 (mmmt) REVERT: g 574 ILE cc_start: 0.7183 (mm) cc_final: 0.6835 (mp) REVERT: g 575 GLU cc_start: 0.7530 (mm-30) cc_final: 0.7160 (mm-30) REVERT: G 60 ASP cc_start: 0.7366 (t0) cc_final: 0.7110 (t70) REVERT: G 102 GLU cc_start: 0.6719 (mm-30) cc_final: 0.6363 (tp30) REVERT: G 127 LYS cc_start: 0.7922 (mttt) cc_final: 0.7603 (mtpp) REVERT: G 234 MET cc_start: 0.8206 (OUTLIER) cc_final: 0.7973 (mtt) REVERT: G 262 GLU cc_start: 0.7684 (mt-10) cc_final: 0.7220 (mm-30) REVERT: G 265 LYS cc_start: 0.8300 (ptpp) cc_final: 0.7416 (ptmm) REVERT: G 266 GLU cc_start: 0.7888 (pm20) cc_final: 0.7651 (pm20) REVERT: G 299 LYS cc_start: 0.7712 (mmtm) cc_final: 0.7047 (mmtp) REVERT: G 358 GLU cc_start: 0.7476 (mt-10) cc_final: 0.6914 (mm-30) REVERT: G 359 MET cc_start: 0.7629 (OUTLIER) cc_final: 0.7154 (tmm) REVERT: G 435 LYS cc_start: 0.7668 (mttt) cc_final: 0.6959 (mmmt) REVERT: G 486 LYS cc_start: 0.7427 (mmtt) cc_final: 0.7117 (mmmm) REVERT: G 499 GLN cc_start: 0.7852 (pt0) cc_final: 0.7449 (pp30) REVERT: G 554 MET cc_start: 0.8275 (OUTLIER) cc_final: 0.7141 (mpt) REVERT: G 570 VAL cc_start: 0.7643 (t) cc_final: 0.7421 (m) REVERT: G 575 GLU cc_start: 0.7665 (OUTLIER) cc_final: 0.7219 (mt-10) REVERT: h 6 GLN cc_start: 0.6306 (OUTLIER) cc_final: 0.5627 (pm20) REVERT: h 14 LYS cc_start: 0.7520 (tttt) cc_final: 0.6999 (ttpp) REVERT: h 28 SER cc_start: 0.7725 (m) cc_final: 0.7321 (p) REVERT: h 41 LYS cc_start: 0.8382 (OUTLIER) cc_final: 0.8003 (mmmm) REVERT: h 59 LYS cc_start: 0.7838 (tptt) cc_final: 0.7607 (tppp) REVERT: h 71 LYS cc_start: 0.8170 (mmmt) cc_final: 0.7712 (ptmm) REVERT: h 107 GLU cc_start: 0.7242 (tp30) cc_final: 0.6699 (tp30) REVERT: h 110 LYS cc_start: 0.7574 (tttt) cc_final: 0.7151 (ttpp) REVERT: h 127 LYS cc_start: 0.8042 (ttpp) cc_final: 0.7748 (ttpp) REVERT: h 156 GLU cc_start: 0.8063 (OUTLIER) cc_final: 0.7413 (mp0) REVERT: h 166 MET cc_start: 0.7967 (mmt) cc_final: 0.7752 (mmt) REVERT: h 170 LEU cc_start: 0.8629 (mt) cc_final: 0.8423 (mt) REVERT: h 180 LYS cc_start: 0.7834 (ttpt) cc_final: 0.7623 (ttpp) REVERT: h 197 LYS cc_start: 0.8042 (mtpt) cc_final: 0.7762 (mptt) REVERT: h 240 LYS cc_start: 0.7642 (mmtt) cc_final: 0.7071 (mmmt) REVERT: h 263 HIS cc_start: 0.7829 (m-70) cc_final: 0.7574 (m-70) REVERT: h 280 GLU cc_start: 0.7247 (tt0) cc_final: 0.6635 (tm-30) REVERT: h 351 LEU cc_start: 0.7902 (tp) cc_final: 0.7593 (tm) REVERT: h 388 GLU cc_start: 0.7147 (tp30) cc_final: 0.6855 (mm-30) REVERT: h 398 MET cc_start: 0.7751 (mmm) cc_final: 0.7305 (mmp) REVERT: h 407 LYS cc_start: 0.8598 (mttt) cc_final: 0.8249 (mmtm) REVERT: h 467 LYS cc_start: 0.8080 (ttpp) cc_final: 0.7558 (mmmt) REVERT: h 473 SER cc_start: 0.7899 (m) cc_final: 0.7697 (m) REVERT: H 85 ASP cc_start: 0.7367 (m-30) cc_final: 0.7021 (m-30) REVERT: H 110 LYS cc_start: 0.6919 (tttt) cc_final: 0.6584 (ttpp) REVERT: H 131 LYS cc_start: 0.7709 (tptt) cc_final: 0.7493 (tppt) REVERT: H 169 LYS cc_start: 0.6554 (OUTLIER) cc_final: 0.6324 (ptpp) REVERT: H 197 LYS cc_start: 0.7703 (mttt) cc_final: 0.7301 (mppt) REVERT: H 202 LYS cc_start: 0.8166 (mmtt) cc_final: 0.7830 (mmmt) REVERT: H 240 LYS cc_start: 0.7876 (mttt) cc_final: 0.7299 (mtpp) REVERT: H 263 HIS cc_start: 0.7452 (m90) cc_final: 0.7066 (m170) REVERT: H 277 LEU cc_start: 0.7715 (mt) cc_final: 0.7370 (mt) REVERT: H 398 MET cc_start: 0.8177 (mmm) cc_final: 0.7892 (mmp) REVERT: H 417 GLU cc_start: 0.7691 (mp0) cc_final: 0.6817 (mp0) REVERT: H 422 LYS cc_start: 0.7612 (tttm) cc_final: 0.7065 (ttmt) REVERT: H 444 LYS cc_start: 0.7957 (pttp) cc_final: 0.7686 (pttp) REVERT: H 467 LYS cc_start: 0.8316 (mttt) cc_final: 0.7922 (mptt) REVERT: H 478 TRP cc_start: 0.5151 (m100) cc_final: 0.4656 (m100) REVERT: H 498 GLU cc_start: 0.7679 (tt0) cc_final: 0.7216 (tt0) REVERT: H 521 ASP cc_start: 0.8412 (p0) cc_final: 0.8081 (p0) REVERT: q 22 SER cc_start: 0.6966 (p) cc_final: 0.6744 (m) REVERT: q 30 LYS cc_start: 0.7822 (ttmt) cc_final: 0.7203 (ttpp) REVERT: q 61 LYS cc_start: 0.7858 (tttt) cc_final: 0.7371 (ttmt) REVERT: q 71 MET cc_start: 0.7683 (OUTLIER) cc_final: 0.6847 (mtp) REVERT: q 90 GLU cc_start: 0.7025 (mm-30) cc_final: 0.6607 (mm-30) REVERT: q 95 ASP cc_start: 0.7338 (m-30) cc_final: 0.7051 (m-30) REVERT: q 116 LYS cc_start: 0.7850 (tttt) cc_final: 0.7403 (ttpt) REVERT: q 140 LYS cc_start: 0.7486 (mttt) cc_final: 0.6891 (mmtm) REVERT: q 143 ASP cc_start: 0.7965 (m-30) cc_final: 0.7685 (m-30) REVERT: q 153 LYS cc_start: 0.8200 (mtmt) cc_final: 0.7231 (mmpt) REVERT: q 156 LYS cc_start: 0.7183 (OUTLIER) cc_final: 0.6782 (tttt) REVERT: q 160 LEU cc_start: 0.5937 (mt) cc_final: 0.5405 (pp) REVERT: q 246 LYS cc_start: 0.7753 (mttt) cc_final: 0.7072 (mppt) REVERT: q 271 GLN cc_start: 0.7609 (tm-30) cc_final: 0.6799 (tp-100) REVERT: q 275 ASP cc_start: 0.7270 (m-30) cc_final: 0.6810 (m-30) REVERT: q 278 LYS cc_start: 0.7721 (mmtm) cc_final: 0.7292 (mmtm) REVERT: q 281 GLU cc_start: 0.7259 (mm-30) cc_final: 0.6994 (mt-10) REVERT: q 282 LYS cc_start: 0.7715 (mttt) cc_final: 0.7502 (mptt) REVERT: q 287 MET cc_start: 0.7704 (ptp) cc_final: 0.7255 (ptp) REVERT: q 289 LYS cc_start: 0.7700 (tttm) cc_final: 0.7480 (ttpp) REVERT: q 315 ARG cc_start: 0.7736 (ptm160) cc_final: 0.7257 (ptp-170) REVERT: q 339 THR cc_start: 0.8683 (m) cc_final: 0.8167 (p) REVERT: q 363 ILE cc_start: 0.7863 (OUTLIER) cc_final: 0.7572 (mm) REVERT: q 409 LYS cc_start: 0.8361 (tttt) cc_final: 0.7701 (tptt) REVERT: q 457 GLU cc_start: 0.7354 (mt-10) cc_final: 0.6985 (mt-10) REVERT: q 465 GLU cc_start: 0.7165 (mt-10) cc_final: 0.6958 (mt-10) REVERT: q 479 TYR cc_start: 0.8227 (m-80) cc_final: 0.7966 (m-80) REVERT: q 495 LEU cc_start: 0.8507 (OUTLIER) cc_final: 0.8273 (tp) REVERT: q 510 LYS cc_start: 0.6497 (OUTLIER) cc_final: 0.6074 (ttpm) REVERT: q 543 GLN cc_start: 0.8421 (tt0) cc_final: 0.8174 (tt0) REVERT: Q 30 LYS cc_start: 0.7805 (mttt) cc_final: 0.7462 (mtmm) REVERT: Q 41 MET cc_start: 0.7973 (ttp) cc_final: 0.7753 (ttp) REVERT: Q 61 LYS cc_start: 0.7455 (tttt) cc_final: 0.6840 (ttmm) REVERT: Q 90 GLU cc_start: 0.7687 (tp30) cc_final: 0.7438 (tp30) REVERT: Q 93 LYS cc_start: 0.7799 (tttp) cc_final: 0.7456 (ttmm) REVERT: Q 102 LEU cc_start: 0.7979 (tp) cc_final: 0.7712 (tm) REVERT: Q 140 LYS cc_start: 0.7992 (mttt) cc_final: 0.7645 (mtpp) REVERT: Q 158 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.6849 (mp0) REVERT: Q 162 MET cc_start: 0.8451 (tmm) cc_final: 0.8079 (tpt) REVERT: Q 164 LYS cc_start: 0.7836 (ttpp) cc_final: 0.7372 (ttpp) REVERT: Q 229 ASN cc_start: 0.8060 (p0) cc_final: 0.7787 (m-40) REVERT: Q 246 LYS cc_start: 0.7591 (mttt) cc_final: 0.7362 (mttt) REVERT: Q 255 ASP cc_start: 0.7567 (t0) cc_final: 0.7159 (p0) REVERT: Q 271 GLN cc_start: 0.8251 (mm-40) cc_final: 0.8010 (tp-100) REVERT: Q 280 GLU cc_start: 0.7763 (mt-10) cc_final: 0.7510 (mt-10) REVERT: Q 283 GLN cc_start: 0.7561 (mt0) cc_final: 0.7233 (tt0) REVERT: Q 299 ILE cc_start: 0.7929 (mt) cc_final: 0.7535 (mm) REVERT: Q 350 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7335 (tt0) REVERT: Q 359 LYS cc_start: 0.6937 (mttt) cc_final: 0.6642 (mttp) REVERT: Q 371 PHE cc_start: 0.8401 (OUTLIER) cc_final: 0.7576 (m-80) REVERT: Q 398 GLU cc_start: 0.6556 (tt0) cc_final: 0.6098 (tm-30) REVERT: Q 409 LYS cc_start: 0.7778 (OUTLIER) cc_final: 0.7367 (tptp) REVERT: Q 427 GLU cc_start: 0.7501 (mp0) cc_final: 0.7243 (mp0) REVERT: Q 436 LYS cc_start: 0.8179 (mttt) cc_final: 0.7970 (mmmt) REVERT: Q 447 LEU cc_start: 0.8530 (mt) cc_final: 0.8291 (mt) REVERT: Q 457 GLU cc_start: 0.7002 (mt-10) cc_final: 0.6470 (mt-10) REVERT: Q 475 LEU cc_start: 0.8035 (OUTLIER) cc_final: 0.7769 (mm) REVERT: Q 542 ASP cc_start: 0.7102 (m-30) cc_final: 0.6726 (t0) REVERT: z 9 LYS cc_start: 0.8127 (mttt) cc_final: 0.7830 (mmmm) REVERT: z 60 LYS cc_start: 0.8184 (tptp) cc_final: 0.7751 (tppt) REVERT: z 67 GLN cc_start: 0.7897 (mt0) cc_final: 0.7624 (mm-40) REVERT: z 127 LYS cc_start: 0.7770 (OUTLIER) cc_final: 0.7489 (mtpt) REVERT: z 128 GLU cc_start: 0.8088 (mm-30) cc_final: 0.7885 (mm-30) REVERT: z 176 ASP cc_start: 0.6605 (m-30) cc_final: 0.6251 (m-30) REVERT: z 205 LYS cc_start: 0.8384 (mttt) cc_final: 0.8125 (mttt) REVERT: z 237 ASN cc_start: 0.8631 (t0) cc_final: 0.8120 (t0) REVERT: z 304 MET cc_start: 0.7475 (OUTLIER) cc_final: 0.7236 (tpp) REVERT: z 321 LYS cc_start: 0.8137 (mttt) cc_final: 0.7365 (mtpp) REVERT: z 322 ARG cc_start: 0.7613 (tpm170) cc_final: 0.7168 (ttp-110) REVERT: z 329 GLN cc_start: 0.7802 (OUTLIER) cc_final: 0.6410 (mp10) REVERT: z 343 LEU cc_start: 0.7934 (mt) cc_final: 0.7733 (mt) REVERT: z 374 LYS cc_start: 0.8194 (mmtt) cc_final: 0.7787 (mmpt) REVERT: z 381 LYS cc_start: 0.7577 (mttm) cc_final: 0.7271 (mmtp) REVERT: z 392 LYS cc_start: 0.7716 (OUTLIER) cc_final: 0.7338 (mtpt) REVERT: z 408 ASP cc_start: 0.7468 (OUTLIER) cc_final: 0.6895 (p0) REVERT: z 410 ASN cc_start: 0.7951 (OUTLIER) cc_final: 0.7384 (p0) REVERT: z 412 ILE cc_start: 0.8492 (OUTLIER) cc_final: 0.8290 (pt) REVERT: z 441 LYS cc_start: 0.7863 (OUTLIER) cc_final: 0.7651 (ptpp) REVERT: z 445 GLU cc_start: 0.7042 (tt0) cc_final: 0.6693 (tp30) REVERT: z 456 LYS cc_start: 0.7576 (mttt) cc_final: 0.7242 (mtpp) REVERT: z 465 ASP cc_start: 0.7229 (OUTLIER) cc_final: 0.6519 (t0) REVERT: z 531 ASP cc_start: 0.8049 (p0) cc_final: 0.7698 (p0) REVERT: z 532 GLU cc_start: 0.7846 (tt0) cc_final: 0.7321 (tt0) REVERT: z 534 LEU cc_start: 0.8287 (OUTLIER) cc_final: 0.7950 (mp) REVERT: Z 11 GLU cc_start: 0.7682 (mt-10) cc_final: 0.7191 (mt-10) REVERT: Z 16 ASP cc_start: 0.6969 (m-30) cc_final: 0.6761 (m-30) REVERT: Z 34 GLU cc_start: 0.6769 (tt0) cc_final: 0.6567 (tt0) REVERT: Z 52 ASN cc_start: 0.8037 (m110) cc_final: 0.7793 (m-40) REVERT: Z 67 GLN cc_start: 0.8063 (mm-40) cc_final: 0.7818 (mm110) REVERT: Z 103 ARG cc_start: 0.7900 (OUTLIER) cc_final: 0.7129 (ptp90) REVERT: Z 120 ASP cc_start: 0.7527 (m-30) cc_final: 0.6928 (m-30) REVERT: Z 131 LYS cc_start: 0.8032 (mttt) cc_final: 0.7655 (mtpp) REVERT: Z 190 ASP cc_start: 0.7874 (OUTLIER) cc_final: 0.7529 (m-30) REVERT: Z 197 MET cc_start: 0.7182 (OUTLIER) cc_final: 0.6352 (ttm) REVERT: Z 216 ASP cc_start: 0.8019 (m-30) cc_final: 0.7541 (m-30) REVERT: Z 232 TYR cc_start: 0.7622 (m-80) cc_final: 0.7157 (m-80) REVERT: Z 260 ASP cc_start: 0.7675 (m-30) cc_final: 0.7199 (m-30) REVERT: Z 275 LYS cc_start: 0.7475 (mmmt) cc_final: 0.6941 (ttpp) REVERT: Z 276 LYS cc_start: 0.7777 (mmtt) cc_final: 0.7377 (mmmt) REVERT: Z 335 GLU cc_start: 0.7042 (mt-10) cc_final: 0.6707 (mt-10) REVERT: Z 337 GLN cc_start: 0.7720 (OUTLIER) cc_final: 0.7339 (mm110) REVERT: Z 381 LYS cc_start: 0.7821 (mttt) cc_final: 0.7331 (mmtt) REVERT: Z 392 LYS cc_start: 0.7769 (OUTLIER) cc_final: 0.7512 (mmtt) REVERT: Z 396 ARG cc_start: 0.7097 (ttt180) cc_final: 0.6502 (ttp80) REVERT: Z 439 LYS cc_start: 0.7827 (mppt) cc_final: 0.7291 (tttt) REVERT: Z 456 LYS cc_start: 0.7044 (mttt) cc_final: 0.6735 (mtpt) outliers start: 505 outliers final: 190 residues processed: 2049 average time/residue: 1.4721 time to fit residues: 3914.9424 Evaluate side-chains 1777 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 1513 time to evaluate : 5.622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 15 LEU Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 201 LYS Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 226 CYS Chi-restraints excluded: chain a residue 248 ASP Chi-restraints excluded: chain a residue 352 SER 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 402 LEU Chi-restraints excluded: chain a residue 502 LEU Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 89 GLN Chi-restraints excluded: chain A residue 174 ASP Chi-restraints excluded: chain A residue 212 SER Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 300 LYS Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain A residue 383 SER Chi-restraints excluded: chain A residue 411 ARG Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain A residue 544 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 53 THR Chi-restraints excluded: chain b residue 54 CYS Chi-restraints excluded: chain b residue 147 THR Chi-restraints excluded: chain b residue 154 ILE Chi-restraints excluded: chain b residue 163 SER Chi-restraints excluded: chain b residue 206 SER Chi-restraints excluded: chain b residue 266 ARG Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 288 GLN Chi-restraints excluded: chain b residue 300 ASP Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain b residue 342 VAL Chi-restraints excluded: chain b residue 370 ARG Chi-restraints excluded: chain b residue 381 GLU Chi-restraints excluded: chain b residue 421 ASN Chi-restraints excluded: chain b residue 461 SER Chi-restraints excluded: chain B residue 4 GLN Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 99 SER Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 182 LEU Chi-restraints excluded: chain B residue 194 GLN Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain B residue 282 ASN 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 370 ARG Chi-restraints excluded: chain B residue 421 ASN Chi-restraints excluded: chain B residue 472 LEU Chi-restraints excluded: chain d residue 26 ILE Chi-restraints excluded: chain d residue 37 THR Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 74 VAL Chi-restraints excluded: chain d residue 231 LYS Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 256 ASP Chi-restraints excluded: chain d residue 260 MET Chi-restraints excluded: chain d residue 272 LEU Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 360 ILE Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 404 LEU Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain D residue 13 ASN Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 119 ILE Chi-restraints excluded: chain D residue 168 SER Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 227 THR Chi-restraints excluded: chain D residue 237 ILE Chi-restraints excluded: chain D residue 256 ASP Chi-restraints excluded: chain D residue 325 SER 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 375 VAL Chi-restraints excluded: chain D residue 377 VAL Chi-restraints excluded: chain D residue 479 ASN Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 504 SER Chi-restraints excluded: chain e residue 38 LYS Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 63 THR Chi-restraints excluded: chain e residue 82 THR Chi-restraints excluded: chain e residue 113 ASP Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 193 VAL Chi-restraints excluded: chain e residue 209 ILE Chi-restraints excluded: chain e residue 220 ASP Chi-restraints excluded: chain e residue 238 LYS Chi-restraints excluded: chain e residue 250 SER Chi-restraints excluded: chain e residue 253 GLN Chi-restraints excluded: chain e residue 272 LEU Chi-restraints excluded: chain e residue 277 GLU Chi-restraints excluded: chain e residue 299 GLN Chi-restraints excluded: chain e residue 300 THR Chi-restraints excluded: chain e residue 329 ASP Chi-restraints excluded: chain e residue 367 GLN Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 492 ILE Chi-restraints excluded: chain E residue 30 ILE Chi-restraints excluded: chain E residue 80 GLU Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 173 ASP Chi-restraints excluded: chain E residue 175 LEU Chi-restraints excluded: chain E residue 181 LEU Chi-restraints excluded: chain E residue 198 ASP Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 391 ARG Chi-restraints excluded: chain E residue 404 VAL Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 23 SER Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 153 LYS Chi-restraints excluded: chain g residue 199 ASP Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 227 LYS Chi-restraints excluded: chain g residue 254 LYS 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 328 ILE Chi-restraints excluded: chain g residue 456 LEU Chi-restraints excluded: chain g residue 486 LYS Chi-restraints excluded: chain g residue 499 GLN Chi-restraints excluded: chain G residue 15 THR Chi-restraints excluded: chain G residue 46 LYS Chi-restraints excluded: chain G residue 52 MET Chi-restraints excluded: chain G residue 159 ILE Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 234 MET Chi-restraints excluded: chain G residue 337 VAL Chi-restraints excluded: chain G residue 359 MET Chi-restraints excluded: chain G residue 479 THR Chi-restraints excluded: chain G residue 507 ASP Chi-restraints excluded: chain G residue 526 ARG Chi-restraints excluded: chain G residue 554 MET Chi-restraints excluded: chain G residue 575 GLU Chi-restraints excluded: chain G residue 576 SER Chi-restraints excluded: chain h residue 6 GLN Chi-restraints excluded: chain h residue 41 LYS Chi-restraints excluded: chain h residue 133 VAL Chi-restraints excluded: chain h residue 156 GLU Chi-restraints excluded: chain h residue 176 ASP Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 288 THR Chi-restraints excluded: chain h residue 321 ASP Chi-restraints excluded: chain h residue 327 ILE Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 399 ILE Chi-restraints excluded: chain h residue 406 ASN Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 422 LYS Chi-restraints excluded: chain h residue 423 CYS 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 496 VAL Chi-restraints excluded: chain h residue 511 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 169 LYS Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 179 VAL Chi-restraints excluded: chain H residue 246 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 309 ASP Chi-restraints excluded: chain H residue 319 SER Chi-restraints excluded: chain H residue 351 LEU 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 29 ILE Chi-restraints excluded: chain q residue 38 LEU Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 MET Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 170 LYS Chi-restraints excluded: chain q residue 218 SER Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain q residue 251 THR Chi-restraints excluded: chain q residue 265 VAL Chi-restraints excluded: chain q residue 341 LEU Chi-restraints excluded: chain q residue 350 GLU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 426 THR Chi-restraints excluded: chain q residue 432 SER Chi-restraints excluded: chain q residue 495 LEU Chi-restraints excluded: chain q residue 510 LYS 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 91 GLN Chi-restraints excluded: chain Q residue 100 THR Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 158 GLU Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 218 SER Chi-restraints excluded: chain Q residue 321 LEU Chi-restraints excluded: chain Q residue 371 PHE Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 409 LYS Chi-restraints excluded: chain Q residue 426 THR Chi-restraints excluded: chain Q residue 471 VAL Chi-restraints excluded: chain Q residue 475 LEU Chi-restraints excluded: chain Q residue 495 LEU Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain z residue 85 GLU Chi-restraints excluded: chain z residue 127 LYS Chi-restraints excluded: chain z residue 162 VAL Chi-restraints excluded: chain z residue 236 LEU Chi-restraints excluded: chain z residue 304 MET Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 344 SER Chi-restraints excluded: chain z residue 379 LEU Chi-restraints excluded: chain z residue 392 LYS Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 410 ASN Chi-restraints excluded: chain z residue 412 ILE Chi-restraints excluded: chain z residue 441 LYS Chi-restraints excluded: chain z residue 465 ASP Chi-restraints excluded: chain z residue 534 LEU Chi-restraints excluded: chain Z residue 3 LEU Chi-restraints excluded: chain Z residue 14 ARG Chi-restraints excluded: chain Z residue 103 ARG Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Z residue 189 LEU Chi-restraints excluded: chain Z residue 190 ASP Chi-restraints excluded: chain Z residue 195 GLU 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 328 LEU Chi-restraints excluded: chain Z residue 337 GLN Chi-restraints excluded: chain Z residue 392 LYS Chi-restraints excluded: chain Z residue 440 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 274 optimal weight: 2.9990 chunk 733 optimal weight: 0.9990 chunk 161 optimal weight: 1.9990 chunk 478 optimal weight: 4.9990 chunk 201 optimal weight: 0.4980 chunk 815 optimal weight: 1.9990 chunk 677 optimal weight: 9.9990 chunk 377 optimal weight: 0.0370 chunk 67 optimal weight: 0.9980 chunk 269 optimal weight: 0.5980 chunk 428 optimal weight: 0.9980 overall best weight: 0.6258 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 261 GLN b 9 GLN b 168 GLN B 112 GLN B 142 ASN B 296 GLN ** B 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 475 ASN e 93 GLN ** e 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 303 GLN ** E 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 226 ASN g 274 GLN g 457 GLN ** g 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 530 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 115 ASN G 138 GLN ** G 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 37 GLN ** h 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 345 HIS h 466 ASN ** H 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 172 HIS H 174 ASN H 238 ASN H 291 ASN H 436 GLN ** q 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 283 GLN q 543 GLN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 129 GLN ** Q 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 391 GLN Q 529 ASN z 110 GLN z 142 ASN z 258 GLN z 526 ASN Z 69 GLN Z 83 GLN Z 192 HIS Z 201 HIS Z 217 HIS Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7261 moved from start: 0.7191 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 66226 Z= 0.178 Angle : 0.602 10.485 89403 Z= 0.291 Chirality : 0.042 0.240 10679 Planarity : 0.003 0.049 11436 Dihedral : 7.183 162.709 9158 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 11.33 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.10 % Favored : 96.74 % Rotamer: Outliers : 4.97 % Allowed : 24.42 % Favored : 70.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % 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: -0.21 (0.09), residues: 8456 helix: 0.33 (0.08), residues: 4130 sheet: 0.22 (0.16), residues: 1055 loop : -0.72 (0.10), residues: 3271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP G 269 HIS 0.006 0.001 HIS q 482 PHE 0.017 0.001 PHE z 364 TYR 0.017 0.001 TYR A 480 ARG 0.010 0.001 ARG Q 4 *********************** REFINEMENT MACRO_CYCLE 6 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 1956 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 1599 time to evaluate : 5.734 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: 0.7244 (tt0) cc_final: 0.6871 (pm20) REVERT: a 23 ASP cc_start: 0.6620 (m-30) cc_final: 0.6313 (t0) REVERT: a 81 LYS cc_start: 0.7314 (mttt) cc_final: 0.6639 (mttt) REVERT: a 91 ASP cc_start: 0.6872 (m-30) cc_final: 0.6653 (m-30) REVERT: a 93 GLU cc_start: 0.7541 (tt0) cc_final: 0.7064 (tp30) REVERT: a 107 GLU cc_start: 0.7107 (tp30) cc_final: 0.6885 (tp30) REVERT: a 110 LYS cc_start: 0.7661 (tttt) cc_final: 0.7289 (ttpp) REVERT: a 161 LYS cc_start: 0.7187 (mttt) cc_final: 0.6855 (mtmm) REVERT: a 188 LYS cc_start: 0.8565 (ptmm) cc_final: 0.8238 (ptmm) REVERT: a 197 LYS cc_start: 0.7849 (tppt) cc_final: 0.7491 (mptt) REVERT: a 211 LYS cc_start: 0.7298 (mttt) cc_final: 0.6968 (mttm) REVERT: a 235 LYS cc_start: 0.7606 (mtpt) cc_final: 0.7382 (tppt) REVERT: a 241 ASN cc_start: 0.8303 (m-40) cc_final: 0.8095 (m-40) REVERT: a 284 ARG cc_start: 0.7459 (mtt-85) cc_final: 0.7206 (mtt-85) REVERT: a 287 LYS cc_start: 0.7941 (mttm) cc_final: 0.7558 (mttt) REVERT: a 299 THR cc_start: 0.8507 (m) cc_final: 0.8152 (p) REVERT: a 300 LYS cc_start: 0.7524 (mmtt) cc_final: 0.6975 (mmtm) REVERT: a 305 LEU cc_start: 0.8121 (tp) cc_final: 0.7783 (tp) REVERT: a 309 GLU cc_start: 0.7402 (mp0) cc_final: 0.6796 (mp0) REVERT: a 320 ARG cc_start: 0.7868 (mmm160) cc_final: 0.7615 (mmt180) REVERT: a 360 GLU cc_start: 0.7683 (tt0) cc_final: 0.7363 (tt0) REVERT: a 375 LYS cc_start: 0.7668 (OUTLIER) cc_final: 0.7037 (mtmt) REVERT: a 476 LYS cc_start: 0.8220 (mmmt) cc_final: 0.7816 (ttmm) REVERT: a 508 LYS cc_start: 0.7987 (pttp) cc_final: 0.7573 (ptpp) REVERT: A 41 LYS cc_start: 0.7905 (mttt) cc_final: 0.7372 (mtpt) REVERT: A 51 LYS cc_start: 0.8067 (mtpt) cc_final: 0.7225 (mptp) REVERT: A 81 LYS cc_start: 0.6986 (mttt) cc_final: 0.6453 (mttp) REVERT: A 93 GLU cc_start: 0.7144 (mt-10) cc_final: 0.6901 (mt-10) REVERT: A 114 GLU cc_start: 0.7165 (OUTLIER) cc_final: 0.6716 (mp0) REVERT: A 119 LYS cc_start: 0.8451 (mmtt) cc_final: 0.8060 (mmtt) REVERT: A 188 LYS cc_start: 0.8209 (tttt) cc_final: 0.7792 (tmmt) REVERT: A 197 LYS cc_start: 0.8061 (ttpt) cc_final: 0.7718 (pttm) REVERT: A 201 LYS cc_start: 0.6876 (mttt) cc_final: 0.6424 (mtmt) REVERT: A 211 LYS cc_start: 0.8060 (mttp) cc_final: 0.7714 (mttm) REVERT: A 225 ASN cc_start: 0.7486 (t0) cc_final: 0.6782 (p0) REVERT: A 235 LYS cc_start: 0.7641 (mttt) cc_final: 0.7271 (mmtm) REVERT: A 275 LYS cc_start: 0.7632 (ttmt) cc_final: 0.7368 (ttpp) REVERT: A 286 LYS cc_start: 0.6912 (tttm) cc_final: 0.6537 (tmtt) REVERT: A 290 ASP cc_start: 0.7547 (m-30) cc_final: 0.7281 (m-30) REVERT: A 309 GLU cc_start: 0.7463 (mp0) cc_final: 0.7238 (mp0) REVERT: A 322 LYS cc_start: 0.7939 (mppt) cc_final: 0.7051 (mppt) REVERT: A 343 ASN cc_start: 0.7408 (t0) cc_final: 0.7026 (t0) REVERT: A 349 THR cc_start: 0.7148 (t) cc_final: 0.6917 (p) REVERT: A 360 GLU cc_start: 0.8247 (pp20) cc_final: 0.7970 (pp20) REVERT: A 365 LYS cc_start: 0.8296 (ttpp) cc_final: 0.7983 (tttm) REVERT: A 369 ASP cc_start: 0.6998 (m-30) cc_final: 0.6745 (m-30) REVERT: A 392 ASP cc_start: 0.7071 (p0) cc_final: 0.6845 (m-30) REVERT: A 397 GLU cc_start: 0.7125 (tt0) cc_final: 0.6817 (tp30) REVERT: A 412 THR cc_start: 0.7666 (m) cc_final: 0.7435 (m) REVERT: A 508 LYS cc_start: 0.8227 (ptmm) cc_final: 0.8003 (ptmm) REVERT: A 519 GLU cc_start: 0.7447 (tt0) cc_final: 0.7246 (mt-10) REVERT: A 532 LEU cc_start: 0.7843 (tp) cc_final: 0.7574 (tp) REVERT: A 542 ASP cc_start: 0.7707 (t0) cc_final: 0.7374 (t0) REVERT: b 13 GLU cc_start: 0.7278 (OUTLIER) cc_final: 0.6411 (mp0) REVERT: b 16 GLU cc_start: 0.7281 (tp30) cc_final: 0.6545 (tp30) REVERT: b 63 ILE cc_start: 0.8044 (mt) cc_final: 0.7816 (mt) REVERT: b 65 LYS cc_start: 0.7793 (mttt) cc_final: 0.7440 (mtpp) REVERT: b 79 ASN cc_start: 0.8080 (t0) cc_final: 0.7797 (t0) REVERT: b 99 SER cc_start: 0.8023 (t) cc_final: 0.7712 (m) REVERT: b 122 GLU cc_start: 0.6959 (mt-10) cc_final: 0.6710 (mm-30) REVERT: b 148 MET cc_start: 0.6883 (OUTLIER) cc_final: 0.6419 (mtm) REVERT: b 152 ASP cc_start: 0.7282 (OUTLIER) cc_final: 0.6825 (m-30) REVERT: b 175 GLU cc_start: 0.6985 (mm-30) cc_final: 0.6725 (tp30) REVERT: b 205 ASP cc_start: 0.7502 (m-30) cc_final: 0.7132 (m-30) REVERT: b 213 ILE cc_start: 0.7507 (OUTLIER) cc_final: 0.7224 (mt) REVERT: b 217 LYS cc_start: 0.8079 (ptmt) cc_final: 0.7297 (ptmt) REVERT: b 227 GLU cc_start: 0.8014 (mm-30) cc_final: 0.7802 (mm-30) REVERT: b 228 ASN cc_start: 0.8038 (m-40) cc_final: 0.7496 (m110) REVERT: b 251 LYS cc_start: 0.8054 (mmmm) cc_final: 0.7596 (mmmm) REVERT: b 263 LYS cc_start: 0.7063 (tttm) cc_final: 0.6791 (tptt) REVERT: b 265 GLU cc_start: 0.7472 (tm-30) cc_final: 0.7225 (tt0) REVERT: b 266 ARG cc_start: 0.6837 (OUTLIER) cc_final: 0.6148 (mtp180) REVERT: b 270 LYS cc_start: 0.7295 (tttt) cc_final: 0.6901 (ttmt) REVERT: b 275 LYS cc_start: 0.7809 (ttmm) cc_final: 0.7339 (ttmm) REVERT: b 295 GLU cc_start: 0.7659 (tt0) cc_final: 0.7267 (tt0) REVERT: b 355 LYS cc_start: 0.7848 (tttt) cc_final: 0.7235 (tttp) REVERT: b 413 LYS cc_start: 0.7420 (tttm) cc_final: 0.7200 (tttp) REVERT: b 418 GLU cc_start: 0.8561 (OUTLIER) cc_final: 0.8113 (pp20) REVERT: b 458 LYS cc_start: 0.7862 (mmmt) cc_final: 0.7493 (mmtm) REVERT: b 476 ASN cc_start: 0.7927 (m-40) cc_final: 0.7390 (m110) REVERT: b 489 GLU cc_start: 0.7010 (mt-10) cc_final: 0.6351 (tp30) REVERT: B 4 GLN cc_start: 0.7411 (OUTLIER) cc_final: 0.7047 (tm-30) REVERT: B 9 GLN cc_start: 0.8237 (mt0) cc_final: 0.7734 (mt0) REVERT: B 24 VAL cc_start: 0.7754 (t) cc_final: 0.7482 (m) REVERT: B 40 LYS cc_start: 0.8772 (mmtt) cc_final: 0.8537 (mmtp) REVERT: B 65 LYS cc_start: 0.7864 (ptpp) cc_final: 0.7432 (mmmt) REVERT: B 82 LYS cc_start: 0.7341 (tttm) cc_final: 0.7109 (tttm) REVERT: B 107 GLU cc_start: 0.7393 (tt0) cc_final: 0.7025 (tt0) REVERT: B 122 GLU cc_start: 0.7049 (mt-10) cc_final: 0.6829 (pt0) REVERT: B 145 ASP cc_start: 0.6984 (t0) cc_final: 0.6300 (m-30) REVERT: B 146 LYS cc_start: 0.8368 (tptp) cc_final: 0.7941 (tptp) REVERT: B 148 MET cc_start: 0.7790 (mtp) cc_final: 0.7520 (mtp) REVERT: B 191 GLU cc_start: 0.7878 (mm-30) cc_final: 0.7633 (mm-30) REVERT: B 216 LYS cc_start: 0.7797 (mmtt) cc_final: 0.7562 (mmmt) REVERT: B 230 LYS cc_start: 0.7158 (mppt) cc_final: 0.6680 (mmpt) REVERT: B 263 LYS cc_start: 0.7267 (tttt) cc_final: 0.6996 (tmtt) REVERT: B 270 LYS cc_start: 0.7303 (tttt) cc_final: 0.6980 (ttpp) REVERT: B 339 GLU cc_start: 0.7322 (mt-10) cc_final: 0.7065 (mm-30) REVERT: B 347 MET cc_start: 0.8234 (OUTLIER) cc_final: 0.7899 (ttm) REVERT: B 355 LYS cc_start: 0.8137 (tttt) cc_final: 0.7214 (tptp) REVERT: B 391 LEU cc_start: 0.8551 (mt) cc_final: 0.8330 (mm) REVERT: B 401 VAL cc_start: 0.8241 (t) cc_final: 0.7941 (m) REVERT: B 458 LYS cc_start: 0.8357 (mttt) cc_final: 0.8102 (mttt) REVERT: B 461 SER cc_start: 0.8325 (m) cc_final: 0.8116 (p) REVERT: d 18 GLN cc_start: 0.7542 (mt0) cc_final: 0.7143 (tt0) REVERT: d 22 LYS cc_start: 0.7007 (mttt) cc_final: 0.6665 (mtmm) REVERT: d 26 ILE cc_start: 0.8172 (OUTLIER) cc_final: 0.7808 (mp) REVERT: d 37 THR cc_start: 0.8795 (t) cc_final: 0.8464 (m) REVERT: d 108 GLU cc_start: 0.7710 (tt0) cc_final: 0.7455 (tt0) REVERT: d 129 LYS cc_start: 0.7588 (tttt) cc_final: 0.6939 (ttpp) REVERT: d 131 SER cc_start: 0.7704 (t) cc_final: 0.7355 (m) REVERT: d 217 GLN cc_start: 0.8070 (OUTLIER) cc_final: 0.7799 (pm20) REVERT: d 221 LYS cc_start: 0.6873 (tppt) cc_final: 0.6613 (mtmm) REVERT: d 231 LYS cc_start: 0.8132 (OUTLIER) cc_final: 0.7567 (mptt) REVERT: d 233 LYS cc_start: 0.7491 (mttt) cc_final: 0.7184 (mttp) REVERT: d 260 MET cc_start: 0.7947 (mtt) cc_final: 0.7554 (mtp) REVERT: d 264 LEU cc_start: 0.7326 (OUTLIER) cc_final: 0.7012 (mm) REVERT: d 277 LYS cc_start: 0.8108 (mttt) cc_final: 0.7621 (mmmm) REVERT: d 279 LYS cc_start: 0.7884 (tppt) cc_final: 0.7383 (ttpp) REVERT: d 322 GLU cc_start: 0.7326 (OUTLIER) cc_final: 0.7063 (mm-30) REVERT: d 351 GLU cc_start: 0.8031 (pt0) cc_final: 0.6950 (tt0) REVERT: d 362 ARG cc_start: 0.7900 (OUTLIER) cc_final: 0.7443 (mpp80) REVERT: d 391 GLU cc_start: 0.7177 (tt0) cc_final: 0.6783 (tt0) REVERT: d 464 LYS cc_start: 0.7943 (mttt) cc_final: 0.7642 (mtmt) REVERT: d 469 LEU cc_start: 0.7508 (OUTLIER) cc_final: 0.7298 (mt) REVERT: d 485 ARG cc_start: 0.7398 (ptt90) cc_final: 0.6830 (tmm-80) REVERT: d 516 LYS cc_start: 0.8182 (ttpt) cc_final: 0.7589 (ttmm) REVERT: D 15 GLU cc_start: 0.7214 (mt-10) cc_final: 0.6750 (mp0) REVERT: D 30 SER cc_start: 0.8313 (m) cc_final: 0.7983 (p) REVERT: D 66 LYS cc_start: 0.7829 (tttt) cc_final: 0.7341 (mtmt) REVERT: D 140 HIS cc_start: 0.6746 (OUTLIER) cc_final: 0.6105 (t-90) REVERT: D 165 GLN cc_start: 0.7613 (pm20) cc_final: 0.7260 (pm20) REVERT: D 231 LYS cc_start: 0.7970 (mttt) cc_final: 0.7321 (ttpp) REVERT: D 245 LYS cc_start: 0.8197 (tttt) cc_final: 0.7705 (tmtt) REVERT: D 258 ARG cc_start: 0.7377 (ptp-110) cc_final: 0.7131 (ptp90) REVERT: D 261 ASP cc_start: 0.6778 (m-30) cc_final: 0.6305 (m-30) REVERT: D 277 LYS cc_start: 0.7995 (mptt) cc_final: 0.7582 (mptt) REVERT: D 279 LYS cc_start: 0.7852 (mmmm) cc_final: 0.7399 (mmtt) REVERT: D 317 GLU cc_start: 0.7069 (tp30) cc_final: 0.6818 (tp30) REVERT: D 322 GLU cc_start: 0.7302 (tt0) cc_final: 0.6956 (pm20) REVERT: D 331 LYS cc_start: 0.8132 (mttt) cc_final: 0.7348 (mmpt) REVERT: D 340 THR cc_start: 0.8397 (OUTLIER) cc_final: 0.8054 (p) REVERT: D 351 GLU cc_start: 0.7739 (tt0) cc_final: 0.7382 (tt0) REVERT: D 407 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.7002 (tt0) REVERT: D 418 GLU cc_start: 0.7104 (mp0) cc_final: 0.6802 (mm-30) REVERT: D 427 LYS cc_start: 0.8038 (tttt) cc_final: 0.7786 (ttmm) REVERT: D 464 LYS cc_start: 0.8375 (mttt) cc_final: 0.8072 (tmtt) REVERT: D 472 LYS cc_start: 0.8064 (mmtt) cc_final: 0.7664 (mtmt) REVERT: D 493 TYR cc_start: 0.7952 (t80) cc_final: 0.7717 (t80) REVERT: D 516 LYS cc_start: 0.7904 (tttp) cc_final: 0.7497 (ttmt) REVERT: e 34 ASP cc_start: 0.6553 (t0) cc_final: 0.6094 (t0) REVERT: e 38 LYS cc_start: 0.7688 (ptpt) cc_final: 0.7169 (mttt) REVERT: e 39 LYS cc_start: 0.8024 (mttt) cc_final: 0.7163 (mmpt) REVERT: e 145 LYS cc_start: 0.8087 (mttt) cc_final: 0.7830 (mttt) REVERT: e 151 ASP cc_start: 0.7169 (m-30) cc_final: 0.6579 (m-30) REVERT: e 155 LYS cc_start: 0.7735 (OUTLIER) cc_final: 0.7240 (mttt) REVERT: e 225 LYS cc_start: 0.7879 (tppt) cc_final: 0.7322 (mmtp) REVERT: e 268 LYS cc_start: 0.7371 (mmtt) cc_final: 0.6594 (mttt) REVERT: e 286 LYS cc_start: 0.7443 (mttp) cc_final: 0.7074 (mttp) REVERT: e 293 GLU cc_start: 0.7233 (tt0) cc_final: 0.6803 (mm-30) REVERT: e 297 LYS cc_start: 0.7028 (tttt) cc_final: 0.6779 (mtmt) REVERT: e 299 GLN cc_start: 0.7053 (OUTLIER) cc_final: 0.6650 (mm-40) REVERT: e 302 GLU cc_start: 0.5872 (OUTLIER) cc_final: 0.5652 (pm20) REVERT: e 307 LYS cc_start: 0.7293 (mmmm) cc_final: 0.7077 (mmmm) REVERT: e 315 LYS cc_start: 0.8290 (mppt) cc_final: 0.8088 (mtmt) REVERT: e 319 ASP cc_start: 0.6821 (t70) cc_final: 0.6619 (m-30) REVERT: e 339 ASP cc_start: 0.7906 (OUTLIER) cc_final: 0.7654 (t0) REVERT: e 350 GLU cc_start: 0.7228 (mm-30) cc_final: 0.6731 (mp0) REVERT: e 359 ASN cc_start: 0.8548 (m-40) cc_final: 0.8257 (m-40) REVERT: e 402 LYS cc_start: 0.8325 (mttt) cc_final: 0.8073 (mptt) REVERT: e 535 LYS cc_start: 0.7771 (OUTLIER) cc_final: 0.7437 (ttpp) REVERT: E 25 MET cc_start: 0.4354 (tmm) cc_final: 0.3625 (mtp) REVERT: E 39 LYS cc_start: 0.7822 (mttm) cc_final: 0.7273 (mmmt) REVERT: E 41 GLN cc_start: 0.7898 (mt0) cc_final: 0.7462 (mt0) REVERT: E 80 GLU cc_start: 0.7811 (mp0) cc_final: 0.7474 (pp20) REVERT: E 86 ASP cc_start: 0.6501 (t0) cc_final: 0.6288 (t0) REVERT: E 151 ASP cc_start: 0.6743 (m-30) cc_final: 0.6305 (m-30) REVERT: E 185 LYS cc_start: 0.7618 (mmmm) cc_final: 0.7190 (mmmt) REVERT: E 222 ASP cc_start: 0.7905 (OUTLIER) cc_final: 0.7431 (t0) REVERT: E 225 LYS cc_start: 0.8192 (mmmt) cc_final: 0.7730 (mmpt) REVERT: E 280 LYS cc_start: 0.8390 (pttp) cc_final: 0.7974 (ptmt) REVERT: E 284 LYS cc_start: 0.7653 (ptmt) cc_final: 0.7155 (ptmm) REVERT: E 302 GLU cc_start: 0.7618 (OUTLIER) cc_final: 0.7084 (tp30) REVERT: E 312 ASP cc_start: 0.7046 (m-30) cc_final: 0.6704 (m-30) REVERT: E 319 ASP cc_start: 0.7382 (m-30) cc_final: 0.6670 (t0) REVERT: E 373 LYS cc_start: 0.8187 (ptpp) cc_final: 0.7916 (ptmt) REVERT: E 415 ILE cc_start: 0.7607 (OUTLIER) cc_final: 0.7364 (mt) REVERT: E 447 GLU cc_start: 0.7391 (mp0) cc_final: 0.7145 (mp0) REVERT: E 474 GLN cc_start: 0.8114 (mm-40) cc_final: 0.7888 (mm-40) REVERT: E 497 THR cc_start: 0.8297 (m) cc_final: 0.8011 (p) REVERT: E 515 LEU cc_start: 0.8929 (OUTLIER) cc_final: 0.8601 (mm) REVERT: E 535 LYS cc_start: 0.7855 (tttt) cc_final: 0.7348 (ttpp) REVERT: E 547 MET cc_start: 0.8180 (ttp) cc_final: 0.7911 (ttm) REVERT: E 553 ASN cc_start: 0.8336 (m-40) cc_final: 0.8070 (m-40) REVERT: g 18 ARG cc_start: 0.7299 (tpp80) cc_final: 0.6541 (mmt90) REVERT: g 29 LYS cc_start: 0.6943 (mtpt) cc_final: 0.6572 (mmtt) REVERT: g 44 MET cc_start: 0.8576 (mmp) cc_final: 0.8164 (mmm) REVERT: g 47 MET cc_start: 0.8232 (ttm) cc_final: 0.7567 (mtp) REVERT: g 69 ASP cc_start: 0.7474 (t70) cc_final: 0.7258 (t70) REVERT: g 80 GLU cc_start: 0.7333 (mm-30) cc_final: 0.7093 (mm-30) REVERT: g 102 GLU cc_start: 0.6985 (tp30) cc_final: 0.6368 (tp30) REVERT: g 113 GLU cc_start: 0.8138 (tt0) cc_final: 0.7608 (mp0) REVERT: g 115 ASN cc_start: 0.7874 (t0) cc_final: 0.7287 (t0) REVERT: g 123 GLN cc_start: 0.6799 (mt0) cc_final: 0.6539 (mm110) REVERT: g 137 LYS cc_start: 0.8205 (tttt) cc_final: 0.7882 (ttpt) REVERT: g 141 LYS cc_start: 0.8587 (pptt) cc_final: 0.8227 (pptt) REVERT: g 207 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.6829 (mm-30) REVERT: g 208 LYS cc_start: 0.8570 (mtmm) cc_final: 0.7899 (mtmm) REVERT: g 221 LYS cc_start: 0.7785 (mppt) cc_final: 0.7069 (mmmm) REVERT: g 227 LYS cc_start: 0.7811 (OUTLIER) cc_final: 0.7450 (mtpp) REVERT: g 234 MET cc_start: 0.8395 (mtt) cc_final: 0.7935 (mtt) REVERT: g 236 ARG cc_start: 0.7805 (mmt90) cc_final: 0.7390 (mtt90) REVERT: g 251 GLU cc_start: 0.7492 (mt-10) cc_final: 0.7171 (mt-10) REVERT: g 260 ASN cc_start: 0.7489 (m-40) cc_final: 0.6952 (t0) REVERT: g 261 ILE cc_start: 0.8097 (mt) cc_final: 0.7847 (mm) REVERT: g 265 LYS cc_start: 0.8403 (mttt) cc_final: 0.7974 (mmtt) REVERT: g 299 LYS cc_start: 0.7723 (mmtt) cc_final: 0.7179 (mppt) REVERT: g 356 LYS cc_start: 0.7332 (tttt) cc_final: 0.6996 (pttp) REVERT: g 358 GLU cc_start: 0.7251 (tt0) cc_final: 0.6944 (tt0) REVERT: g 499 GLN cc_start: 0.8230 (OUTLIER) cc_final: 0.7380 (pt0) REVERT: g 550 LYS cc_start: 0.7579 (mmtt) cc_final: 0.7215 (mmtt) REVERT: g 566 LYS cc_start: 0.7969 (mmmt) cc_final: 0.7412 (mmtt) REVERT: g 575 GLU cc_start: 0.7450 (mm-30) cc_final: 0.7172 (mm-30) REVERT: G 60 ASP cc_start: 0.7274 (t0) cc_final: 0.7006 (t70) REVERT: G 127 LYS cc_start: 0.7867 (mttt) cc_final: 0.7542 (mtpp) REVERT: G 265 LYS cc_start: 0.8309 (ptpp) cc_final: 0.7483 (ptmm) REVERT: G 266 GLU cc_start: 0.7881 (pm20) cc_final: 0.7387 (pt0) REVERT: G 299 LYS cc_start: 0.7743 (mmtm) cc_final: 0.7280 (mmmm) REVERT: G 358 GLU cc_start: 0.7471 (mt-10) cc_final: 0.6967 (mm-30) REVERT: G 359 MET cc_start: 0.7507 (tmm) cc_final: 0.7286 (tpt) REVERT: G 435 LYS cc_start: 0.7595 (mttt) cc_final: 0.6830 (mmmt) REVERT: G 445 SER cc_start: 0.7553 (p) cc_final: 0.7299 (p) REVERT: G 486 LYS cc_start: 0.7440 (mmtt) cc_final: 0.7114 (mmmm) REVERT: G 499 GLN cc_start: 0.7844 (pt0) cc_final: 0.7462 (pp30) REVERT: h 6 GLN cc_start: 0.6218 (OUTLIER) cc_final: 0.5572 (pm20) REVERT: h 14 LYS cc_start: 0.7416 (tttt) cc_final: 0.6870 (ttpp) REVERT: h 28 SER cc_start: 0.7598 (m) cc_final: 0.7242 (p) REVERT: h 41 LYS cc_start: 0.8198 (OUTLIER) cc_final: 0.7809 (mmmm) REVERT: h 59 LYS cc_start: 0.7815 (tptt) cc_final: 0.7592 (tppp) REVERT: h 71 LYS cc_start: 0.8136 (mmmt) cc_final: 0.7748 (ptmm) REVERT: h 107 GLU cc_start: 0.7184 (tp30) cc_final: 0.6590 (tp30) REVERT: h 110 LYS cc_start: 0.7588 (tttt) cc_final: 0.7176 (ttpp) REVERT: h 127 LYS cc_start: 0.8023 (ttpp) cc_final: 0.7719 (ttmm) REVERT: h 156 GLU cc_start: 0.8032 (OUTLIER) cc_final: 0.7477 (mp0) REVERT: h 166 MET cc_start: 0.7858 (mmt) cc_final: 0.7600 (mmt) REVERT: h 170 LEU cc_start: 0.8577 (mt) cc_final: 0.8329 (mt) REVERT: h 180 LYS cc_start: 0.7716 (ttpt) cc_final: 0.7511 (ttpp) REVERT: h 190 ASP cc_start: 0.7072 (p0) cc_final: 0.6527 (p0) REVERT: h 197 LYS cc_start: 0.7934 (mtpt) cc_final: 0.7638 (mptt) REVERT: h 240 LYS cc_start: 0.7496 (mmtt) cc_final: 0.6963 (mmmt) REVERT: h 263 HIS cc_start: 0.7844 (m-70) cc_final: 0.7638 (m-70) REVERT: h 280 GLU cc_start: 0.7184 (tt0) cc_final: 0.6603 (tm-30) REVERT: h 351 LEU cc_start: 0.7840 (tp) cc_final: 0.7525 (tm) REVERT: h 372 LYS cc_start: 0.7864 (OUTLIER) cc_final: 0.7151 (mmpt) REVERT: h 388 GLU cc_start: 0.7160 (tp30) cc_final: 0.6929 (mm-30) REVERT: h 398 MET cc_start: 0.7772 (mmm) cc_final: 0.7485 (mmt) REVERT: h 406 ASN cc_start: 0.7673 (OUTLIER) cc_final: 0.7137 (m-40) REVERT: h 407 LYS cc_start: 0.8582 (mttt) cc_final: 0.8194 (mmtm) REVERT: h 467 LYS cc_start: 0.8047 (ttpp) cc_final: 0.7565 (mmmt) REVERT: h 479 TYR cc_start: 0.8289 (OUTLIER) cc_final: 0.6443 (t80) REVERT: h 496 VAL cc_start: 0.8069 (OUTLIER) cc_final: 0.7833 (m) REVERT: H 65 ASP cc_start: 0.7675 (m-30) cc_final: 0.7221 (t70) REVERT: H 85 ASP cc_start: 0.7311 (m-30) cc_final: 0.7045 (m-30) REVERT: H 110 LYS cc_start: 0.6766 (tttt) cc_final: 0.6462 (ttpp) REVERT: H 240 LYS cc_start: 0.7846 (mttt) cc_final: 0.7275 (mtpp) REVERT: H 263 HIS cc_start: 0.7350 (m90) cc_final: 0.7004 (m170) REVERT: H 277 LEU cc_start: 0.7417 (mt) cc_final: 0.7217 (mt) REVERT: H 393 LEU cc_start: 0.7510 (mt) cc_final: 0.7256 (mm) REVERT: H 398 MET cc_start: 0.8133 (mmm) cc_final: 0.7816 (mmp) REVERT: H 422 LYS cc_start: 0.7477 (tttm) cc_final: 0.7108 (ttmt) REVERT: H 444 LYS cc_start: 0.8024 (pttp) cc_final: 0.7780 (pttp) REVERT: H 467 LYS cc_start: 0.8290 (mttt) cc_final: 0.7824 (mppt) REVERT: H 478 TRP cc_start: 0.5085 (m100) cc_final: 0.4632 (m100) REVERT: H 479 TYR cc_start: 0.8189 (OUTLIER) cc_final: 0.7416 (t80) REVERT: H 498 GLU cc_start: 0.7616 (tt0) cc_final: 0.7159 (tt0) REVERT: H 521 ASP cc_start: 0.8387 (p0) cc_final: 0.8030 (p0) REVERT: q 10 ASN cc_start: 0.7871 (m110) cc_final: 0.7514 (m110) REVERT: q 30 LYS cc_start: 0.7506 (ttmt) cc_final: 0.6825 (tttp) REVERT: q 61 LYS cc_start: 0.7908 (tttt) cc_final: 0.7422 (ttmt) REVERT: q 73 ARG cc_start: 0.7817 (mtp-110) cc_final: 0.7555 (mtm110) REVERT: q 90 GLU cc_start: 0.6941 (mm-30) cc_final: 0.6502 (mm-30) REVERT: q 95 ASP cc_start: 0.7299 (m-30) cc_final: 0.7054 (m-30) REVERT: q 116 LYS cc_start: 0.7704 (tttt) cc_final: 0.7322 (tttp) REVERT: q 140 LYS cc_start: 0.7443 (mttt) cc_final: 0.6842 (mmtm) REVERT: q 143 ASP cc_start: 0.7942 (m-30) cc_final: 0.7674 (m-30) REVERT: q 153 LYS cc_start: 0.8222 (mtmt) cc_final: 0.7306 (mmpt) REVERT: q 156 LYS cc_start: 0.7168 (OUTLIER) cc_final: 0.6753 (tttt) REVERT: q 246 LYS cc_start: 0.7690 (mttt) cc_final: 0.6946 (mppt) REVERT: q 271 GLN cc_start: 0.7607 (tm-30) cc_final: 0.6670 (tp-100) REVERT: q 275 ASP cc_start: 0.7281 (m-30) cc_final: 0.6730 (m-30) REVERT: q 278 LYS cc_start: 0.7775 (mmtm) cc_final: 0.7218 (mmtm) REVERT: q 281 GLU cc_start: 0.7255 (mm-30) cc_final: 0.6922 (mt-10) REVERT: q 282 LYS cc_start: 0.7546 (mttt) cc_final: 0.7345 (mptt) REVERT: q 283 GLN cc_start: 0.7271 (tm-30) cc_final: 0.6758 (tm-30) REVERT: q 287 MET cc_start: 0.7749 (ptp) cc_final: 0.7451 (ptp) REVERT: q 315 ARG cc_start: 0.7596 (ptm160) cc_final: 0.7102 (ptp-170) REVERT: q 339 THR cc_start: 0.8680 (m) cc_final: 0.8272 (p) REVERT: q 354 LEU cc_start: 0.8492 (mp) cc_final: 0.8119 (mm) REVERT: q 363 ILE cc_start: 0.7728 (OUTLIER) cc_final: 0.7434 (mm) REVERT: q 409 LYS cc_start: 0.8318 (tttt) cc_final: 0.7656 (tptt) REVERT: q 457 GLU cc_start: 0.7264 (mt-10) cc_final: 0.6883 (mt-10) REVERT: q 465 GLU cc_start: 0.7152 (mt-10) cc_final: 0.6945 (mt-10) REVERT: q 495 LEU cc_start: 0.8458 (OUTLIER) cc_final: 0.8218 (tp) REVERT: q 543 GLN cc_start: 0.8526 (tt0) cc_final: 0.8065 (tt0) REVERT: q 548 LYS cc_start: 0.7901 (tttt) cc_final: 0.7068 (ttpp) REVERT: Q 4 ARG cc_start: 0.7227 (mtm110) cc_final: 0.6933 (ttm-80) REVERT: Q 30 LYS cc_start: 0.7794 (mttt) cc_final: 0.7520 (mtmm) REVERT: Q 41 MET cc_start: 0.7982 (ttp) cc_final: 0.7723 (ttp) REVERT: Q 61 LYS cc_start: 0.7528 (tttt) cc_final: 0.6886 (ttmm) REVERT: Q 90 GLU cc_start: 0.7678 (tp30) cc_final: 0.7385 (tp30) REVERT: Q 93 LYS cc_start: 0.7806 (tttp) cc_final: 0.7519 (ttmm) REVERT: Q 102 LEU cc_start: 0.7962 (tp) cc_final: 0.7691 (tm) REVERT: Q 126 GLU cc_start: 0.7215 (OUTLIER) cc_final: 0.7014 (mm-30) REVERT: Q 140 LYS cc_start: 0.7960 (mttt) cc_final: 0.7520 (mmtt) REVERT: Q 158 GLU cc_start: 0.7345 (pp20) cc_final: 0.6749 (mp0) REVERT: Q 161 LYS cc_start: 0.8249 (pttt) cc_final: 0.8015 (pttt) REVERT: Q 162 MET cc_start: 0.8421 (tmm) cc_final: 0.8068 (tpt) REVERT: Q 164 LYS cc_start: 0.7683 (ttpp) cc_final: 0.7363 (ttpp) REVERT: Q 246 LYS cc_start: 0.7578 (mttt) cc_final: 0.6901 (mtmt) REVERT: Q 255 ASP cc_start: 0.7613 (t0) cc_final: 0.7274 (p0) REVERT: Q 271 GLN cc_start: 0.8102 (mm-40) cc_final: 0.7849 (tp-100) REVERT: Q 283 GLN cc_start: 0.7539 (mt0) cc_final: 0.7223 (mt0) REVERT: Q 299 ILE cc_start: 0.7931 (mt) cc_final: 0.7528 (mp) REVERT: Q 315 ARG cc_start: 0.7818 (OUTLIER) cc_final: 0.6708 (mpt-90) REVERT: Q 359 LYS cc_start: 0.7005 (mttt) cc_final: 0.6679 (mttm) REVERT: Q 362 GLU cc_start: 0.7097 (tt0) cc_final: 0.6188 (tp30) REVERT: Q 380 ARG cc_start: 0.7291 (OUTLIER) cc_final: 0.6357 (ptp-110) REVERT: Q 409 LYS cc_start: 0.7721 (OUTLIER) cc_final: 0.7304 (tptt) REVERT: Q 427 GLU cc_start: 0.7444 (mp0) cc_final: 0.7203 (mp0) REVERT: Q 436 LYS cc_start: 0.8097 (mttt) cc_final: 0.7831 (mptt) REVERT: Q 447 LEU cc_start: 0.8384 (mt) cc_final: 0.8146 (mt) REVERT: Q 457 GLU cc_start: 0.6801 (mt-10) cc_final: 0.6543 (mt-10) REVERT: Q 475 LEU cc_start: 0.8054 (tp) cc_final: 0.7791 (mm) REVERT: Q 477 ASN cc_start: 0.8009 (t0) cc_final: 0.7458 (m-40) REVERT: Q 542 ASP cc_start: 0.6973 (m-30) cc_final: 0.6678 (t0) REVERT: z 9 LYS cc_start: 0.8142 (mttt) cc_final: 0.7855 (mmmm) REVERT: z 60 LYS cc_start: 0.8166 (tptp) cc_final: 0.7634 (tppt) REVERT: z 128 GLU cc_start: 0.8071 (mm-30) cc_final: 0.7831 (mm-30) REVERT: z 176 ASP cc_start: 0.6385 (m-30) cc_final: 0.6022 (m-30) REVERT: z 192 HIS cc_start: 0.8307 (OUTLIER) cc_final: 0.7992 (m90) REVERT: z 237 ASN cc_start: 0.8560 (t0) cc_final: 0.8028 (t0) REVERT: z 283 GLU cc_start: 0.7521 (tm-30) cc_final: 0.7215 (mt-10) REVERT: z 298 GLN cc_start: 0.7250 (tt0) cc_final: 0.6674 (mt0) REVERT: z 311 LYS cc_start: 0.7610 (mmmt) cc_final: 0.7388 (mmtt) REVERT: z 321 LYS cc_start: 0.8047 (mttt) cc_final: 0.7384 (mtpp) REVERT: z 322 ARG cc_start: 0.7527 (tpm170) cc_final: 0.7290 (ttp-110) REVERT: z 329 GLN cc_start: 0.7792 (OUTLIER) cc_final: 0.6288 (mp10) REVERT: z 374 LYS cc_start: 0.8106 (mmtt) cc_final: 0.7757 (mmtt) REVERT: z 381 LYS cc_start: 0.7587 (mttm) cc_final: 0.7295 (mmtp) REVERT: z 408 ASP cc_start: 0.7532 (OUTLIER) cc_final: 0.6995 (p0) REVERT: z 412 ILE cc_start: 0.8470 (OUTLIER) cc_final: 0.8270 (pt) REVERT: z 440 THR cc_start: 0.7602 (m) cc_final: 0.7308 (p) REVERT: z 445 GLU cc_start: 0.6968 (tt0) cc_final: 0.6607 (tp30) REVERT: z 456 LYS cc_start: 0.7536 (mttt) cc_final: 0.7196 (mtpp) REVERT: z 465 ASP cc_start: 0.7242 (OUTLIER) cc_final: 0.6597 (t0) REVERT: z 531 ASP cc_start: 0.7836 (p0) cc_final: 0.7299 (p0) REVERT: z 533 LEU cc_start: 0.8057 (OUTLIER) cc_final: 0.7776 (mp) REVERT: z 534 LEU cc_start: 0.8281 (OUTLIER) cc_final: 0.7930 (mt) REVERT: Z 11 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7236 (mt-10) REVERT: Z 16 ASP cc_start: 0.7035 (m-30) cc_final: 0.6802 (m-30) REVERT: Z 40 LYS cc_start: 0.8816 (mmmm) cc_final: 0.8503 (mmtm) REVERT: Z 67 GLN cc_start: 0.8145 (mm-40) cc_final: 0.7852 (mm110) REVERT: Z 100 GLU cc_start: 0.7373 (tp30) cc_final: 0.6529 (tp30) REVERT: Z 103 ARG cc_start: 0.7882 (OUTLIER) cc_final: 0.6595 (ptp90) REVERT: Z 120 ASP cc_start: 0.7474 (m-30) cc_final: 0.6856 (m-30) REVERT: Z 131 LYS cc_start: 0.7987 (mttt) cc_final: 0.7609 (mtpp) REVERT: Z 195 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7509 (pp20) REVERT: Z 197 MET cc_start: 0.7009 (OUTLIER) cc_final: 0.6720 (ttm) REVERT: Z 232 TYR cc_start: 0.7589 (m-80) cc_final: 0.7164 (m-80) REVERT: Z 260 ASP cc_start: 0.7661 (m-30) cc_final: 0.7338 (m-30) REVERT: Z 275 LYS cc_start: 0.7336 (mmmt) cc_final: 0.6869 (ttpp) REVERT: Z 276 LYS cc_start: 0.7740 (mmtt) cc_final: 0.7364 (mmmt) REVERT: Z 337 GLN cc_start: 0.7735 (tp40) cc_final: 0.7313 (mm110) REVERT: Z 381 LYS cc_start: 0.7810 (mttt) cc_final: 0.7321 (mmtp) REVERT: Z 392 LYS cc_start: 0.7623 (OUTLIER) cc_final: 0.7386 (mmtt) REVERT: Z 396 ARG cc_start: 0.6917 (ttt180) cc_final: 0.6599 (ttp-110) REVERT: Z 439 LYS cc_start: 0.7704 (mppt) cc_final: 0.7238 (tttt) REVERT: Z 441 LYS cc_start: 0.7698 (ttpp) cc_final: 0.7135 (mtmt) REVERT: Z 533 LEU cc_start: 0.8016 (tp) cc_final: 0.7810 (tp) outliers start: 357 outliers final: 121 residues processed: 1798 average time/residue: 1.4887 time to fit residues: 3479.4029 Evaluate side-chains 1658 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 1479 time to evaluate : 5.605 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 340 SER 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 502 LEU Chi-restraints excluded: chain a residue 504 LEU Chi-restraints excluded: chain A residue 114 GLU Chi-restraints excluded: chain A residue 174 ASP Chi-restraints excluded: chain A residue 216 SER Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 300 LYS Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 20 LEU Chi-restraints excluded: chain b residue 148 MET Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 182 LEU Chi-restraints excluded: chain b residue 206 SER Chi-restraints excluded: chain b residue 213 ILE Chi-restraints excluded: chain b residue 266 ARG Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain b residue 381 GLU Chi-restraints excluded: chain b residue 418 GLU Chi-restraints excluded: chain b residue 461 SER Chi-restraints excluded: chain B residue 4 GLN Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 282 ASN Chi-restraints excluded: chain B residue 311 PHE Chi-restraints excluded: chain B residue 347 MET 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 136 LEU Chi-restraints excluded: chain d residue 162 ILE Chi-restraints excluded: chain d residue 217 GLN Chi-restraints excluded: chain d residue 231 LYS Chi-restraints excluded: chain d residue 264 LEU Chi-restraints excluded: chain d residue 300 LEU Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 404 LEU Chi-restraints excluded: chain d residue 469 LEU Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 119 ILE Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 168 SER Chi-restraints excluded: chain D residue 227 THR Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 407 GLU Chi-restraints excluded: chain D residue 478 LEU Chi-restraints excluded: chain e residue 113 ASP Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 250 SER Chi-restraints excluded: chain e residue 272 LEU Chi-restraints excluded: chain e residue 299 GLN Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 339 ASP Chi-restraints excluded: chain e residue 368 ASP Chi-restraints excluded: chain e residue 380 ILE Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 535 LYS Chi-restraints excluded: chain E residue 34 ASP Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 173 ASP Chi-restraints excluded: chain E residue 181 LEU Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 230 VAL Chi-restraints excluded: chain E residue 302 GLU Chi-restraints excluded: chain E residue 380 ILE Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 509 ASN Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 207 GLU Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 227 LYS Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 310 LEU 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 523 ASP Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 111 LEU Chi-restraints excluded: chain G residue 138 GLN Chi-restraints excluded: chain G residue 159 ILE Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 316 VAL Chi-restraints excluded: chain G residue 507 ASP Chi-restraints excluded: chain h residue 6 GLN Chi-restraints excluded: chain h residue 41 LYS Chi-restraints excluded: chain h residue 156 GLU Chi-restraints excluded: chain h residue 213 LEU Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 327 ILE Chi-restraints excluded: chain h residue 372 LYS Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 399 ILE Chi-restraints excluded: chain h residue 406 ASN Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 422 LYS 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 13 LEU Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 179 VAL Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 280 GLU Chi-restraints excluded: chain H residue 309 ASP Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain q residue 38 LEU Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 218 SER Chi-restraints excluded: chain q residue 229 ASN Chi-restraints excluded: chain q residue 265 VAL Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 432 SER Chi-restraints excluded: chain q residue 495 LEU Chi-restraints excluded: chain q residue 521 LEU Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 126 GLU Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 218 SER Chi-restraints excluded: chain Q residue 315 ARG Chi-restraints excluded: chain Q residue 321 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 409 LYS Chi-restraints excluded: chain Q residue 426 THR Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain z residue 162 VAL Chi-restraints excluded: chain z residue 165 ASP Chi-restraints excluded: chain z residue 192 HIS Chi-restraints excluded: chain z residue 236 LEU Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 379 LEU Chi-restraints excluded: chain z residue 397 ASP Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 412 ILE Chi-restraints excluded: chain z residue 465 ASP Chi-restraints excluded: chain z residue 533 LEU Chi-restraints excluded: chain z residue 534 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 103 ARG Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 195 GLU Chi-restraints excluded: chain Z residue 197 MET Chi-restraints excluded: chain Z residue 240 LEU Chi-restraints excluded: chain Z residue 257 ASP Chi-restraints excluded: chain Z residue 311 LYS Chi-restraints excluded: chain Z residue 328 LEU Chi-restraints excluded: chain Z residue 392 LYS Chi-restraints excluded: chain Z residue 453 VAL Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 500 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 786 optimal weight: 7.9990 chunk 91 optimal weight: 4.9990 chunk 464 optimal weight: 4.9990 chunk 595 optimal weight: 6.9990 chunk 461 optimal weight: 0.0030 chunk 686 optimal weight: 2.9990 chunk 455 optimal weight: 0.9990 chunk 812 optimal weight: 4.9990 chunk 508 optimal weight: 1.9990 chunk 495 optimal weight: 0.7980 chunk 375 optimal weight: 4.9990 overall best weight: 1.3596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 GLN A 231 GLN A 261 GLN b 9 GLN b 168 GLN b 288 GLN b 421 ASN B 142 ASN B 296 GLN ** B 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 62 HIS d 284 ASN d 298 ASN ** D 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 324 GLN ** e 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 303 GLN ** E 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 226 ASN g 274 GLN g 457 GLN G 106 GLN G 115 ASN ** G 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 37 GLN ** h 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 238 ASN H 405 GLN H 436 GLN ** q 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 129 GLN ** Q 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 391 GLN Q 529 ASN z 110 GLN z 526 ASN Z 69 GLN Z 201 HIS Z 217 HIS Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7292 moved from start: 0.7389 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 66226 Z= 0.243 Angle : 0.618 10.506 89403 Z= 0.297 Chirality : 0.044 0.282 10679 Planarity : 0.003 0.058 11436 Dihedral : 7.167 173.258 9158 Min Nonbonded Distance : 1.885 Molprobity Statistics. All-atom Clashscore : 11.56 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.56 % Favored : 96.27 % Rotamer: Outliers : 5.20 % Allowed : 24.91 % Favored : 69.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % 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: -0.10 (0.09), residues: 8456 helix: 0.48 (0.08), residues: 4132 sheet: 0.20 (0.16), residues: 1062 loop : -0.74 (0.10), residues: 3262 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP h 478 HIS 0.009 0.001 HIS Q 482 PHE 0.015 0.001 PHE e 366 TYR 0.020 0.002 TYR A 198 ARG 0.010 0.001 ARG b 14 *********************** REFINEMENT MACRO_CYCLE 7 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 1900 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 1526 time to evaluate : 5.765 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 18 GLU cc_start: 0.7219 (tt0) cc_final: 0.6872 (pm20) REVERT: a 23 ASP cc_start: 0.6722 (m-30) cc_final: 0.6400 (t0) REVERT: a 41 LYS cc_start: 0.8160 (ttmt) cc_final: 0.7930 (mtmt) REVERT: a 81 LYS cc_start: 0.7313 (mttt) cc_final: 0.6658 (mttt) REVERT: a 91 ASP cc_start: 0.6855 (m-30) cc_final: 0.6638 (m-30) REVERT: a 107 GLU cc_start: 0.7136 (tp30) cc_final: 0.6877 (tp30) REVERT: a 110 LYS cc_start: 0.7732 (tttt) cc_final: 0.7116 (ttpp) REVERT: a 114 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.7208 (mp0) REVERT: a 161 LYS cc_start: 0.7198 (mttt) cc_final: 0.6856 (mtmm) REVERT: a 188 LYS cc_start: 0.8596 (ptmm) cc_final: 0.8280 (ptmm) REVERT: a 197 LYS cc_start: 0.7809 (tppt) cc_final: 0.7473 (mptt) REVERT: a 211 LYS cc_start: 0.7344 (mttt) cc_final: 0.7005 (mttm) REVERT: a 235 LYS cc_start: 0.7587 (mtpt) cc_final: 0.7367 (tppt) REVERT: a 241 ASN cc_start: 0.8340 (m-40) cc_final: 0.8126 (m110) REVERT: a 287 LYS cc_start: 0.7982 (mttm) cc_final: 0.7571 (mmmt) REVERT: a 299 THR cc_start: 0.8524 (m) cc_final: 0.8149 (p) REVERT: a 300 LYS cc_start: 0.7546 (mmtt) cc_final: 0.7010 (mmtm) REVERT: a 305 LEU cc_start: 0.8261 (tp) cc_final: 0.7917 (tt) REVERT: a 309 GLU cc_start: 0.7458 (mp0) cc_final: 0.6836 (mp0) REVERT: a 320 ARG cc_start: 0.7891 (mmm160) cc_final: 0.7544 (mmt180) REVERT: a 360 GLU cc_start: 0.7761 (tt0) cc_final: 0.7449 (tt0) REVERT: a 375 LYS cc_start: 0.7725 (OUTLIER) cc_final: 0.7114 (mtmt) REVERT: a 508 LYS cc_start: 0.7941 (pttp) cc_final: 0.7496 (ptpp) REVERT: A 41 LYS cc_start: 0.7884 (mttt) cc_final: 0.7363 (mtpt) REVERT: A 51 LYS cc_start: 0.8064 (mtpt) cc_final: 0.7207 (mptp) REVERT: A 81 LYS cc_start: 0.6976 (mttt) cc_final: 0.6500 (mttm) REVERT: A 89 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.7792 (tm130) REVERT: A 93 GLU cc_start: 0.7120 (mt-10) cc_final: 0.6822 (mt-10) REVERT: A 114 GLU cc_start: 0.7186 (OUTLIER) cc_final: 0.6677 (mp0) REVERT: A 119 LYS cc_start: 0.8486 (mmtt) cc_final: 0.8062 (mmtt) REVERT: A 188 LYS cc_start: 0.8230 (tttt) cc_final: 0.7734 (tmmt) REVERT: A 197 LYS cc_start: 0.8025 (ttpt) cc_final: 0.7685 (pttm) REVERT: A 201 LYS cc_start: 0.6881 (mttt) cc_final: 0.6436 (mtmt) REVERT: A 211 LYS cc_start: 0.8103 (mttp) cc_final: 0.7879 (mttp) REVERT: A 235 LYS cc_start: 0.7688 (mttt) cc_final: 0.7294 (mmtm) REVERT: A 250 ASN cc_start: 0.8383 (p0) cc_final: 0.8117 (p0) REVERT: A 275 LYS cc_start: 0.7640 (ttmt) cc_final: 0.7379 (ttpp) REVERT: A 286 LYS cc_start: 0.6966 (tttm) cc_final: 0.6452 (tmtt) REVERT: A 290 ASP cc_start: 0.7573 (m-30) cc_final: 0.6989 (m-30) REVERT: A 309 GLU cc_start: 0.7493 (mp0) cc_final: 0.7282 (mp0) REVERT: A 322 LYS cc_start: 0.7984 (mppt) cc_final: 0.7475 (mppt) REVERT: A 343 ASN cc_start: 0.7479 (t0) cc_final: 0.7062 (t0) REVERT: A 360 GLU cc_start: 0.8234 (OUTLIER) cc_final: 0.7819 (pp20) REVERT: A 365 LYS cc_start: 0.8301 (ttpp) cc_final: 0.7974 (tttm) REVERT: A 369 ASP cc_start: 0.7004 (m-30) cc_final: 0.6746 (m-30) REVERT: A 397 GLU cc_start: 0.7124 (tt0) cc_final: 0.6821 (tp30) REVERT: A 412 THR cc_start: 0.7650 (m) cc_final: 0.7411 (m) REVERT: A 506 ARG cc_start: 0.7965 (mtp85) cc_final: 0.7618 (mtm110) REVERT: A 508 LYS cc_start: 0.8197 (ptmm) cc_final: 0.7992 (ptmm) REVERT: A 519 GLU cc_start: 0.7431 (tt0) cc_final: 0.7229 (mt-10) REVERT: A 532 LEU cc_start: 0.7887 (tp) cc_final: 0.7639 (tp) REVERT: A 542 ASP cc_start: 0.7591 (t0) cc_final: 0.7214 (t0) REVERT: b 13 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.6399 (mp0) REVERT: b 16 GLU cc_start: 0.7275 (tp30) cc_final: 0.6519 (tp30) REVERT: b 63 ILE cc_start: 0.8091 (mt) cc_final: 0.7875 (mt) REVERT: b 65 LYS cc_start: 0.7765 (mttt) cc_final: 0.7414 (mtpp) REVERT: b 79 ASN cc_start: 0.8135 (t0) cc_final: 0.7916 (t0) REVERT: b 99 SER cc_start: 0.8040 (t) cc_final: 0.7691 (m) REVERT: b 122 GLU cc_start: 0.6999 (mt-10) cc_final: 0.6708 (mm-30) REVERT: b 148 MET cc_start: 0.6871 (mtm) cc_final: 0.6417 (mtm) REVERT: b 152 ASP cc_start: 0.7271 (OUTLIER) cc_final: 0.6816 (m-30) REVERT: b 175 GLU cc_start: 0.6986 (mm-30) cc_final: 0.6725 (tp30) REVERT: b 205 ASP cc_start: 0.7532 (m-30) cc_final: 0.7151 (m-30) REVERT: b 217 LYS cc_start: 0.8157 (ptmt) cc_final: 0.7399 (ptmt) REVERT: b 228 ASN cc_start: 0.7995 (m-40) cc_final: 0.7627 (m-40) REVERT: b 251 LYS cc_start: 0.8059 (mmmm) cc_final: 0.7590 (mmmm) REVERT: b 263 LYS cc_start: 0.7102 (tttm) cc_final: 0.6824 (tptt) REVERT: b 265 GLU cc_start: 0.7503 (tm-30) cc_final: 0.7207 (tt0) REVERT: b 266 ARG cc_start: 0.6893 (OUTLIER) cc_final: 0.6178 (mtp180) REVERT: b 270 LYS cc_start: 0.7302 (tttt) cc_final: 0.6911 (ttmt) REVERT: b 275 LYS cc_start: 0.7763 (ttmm) cc_final: 0.7287 (ttmm) REVERT: b 295 GLU cc_start: 0.7659 (tt0) cc_final: 0.7273 (tt0) REVERT: b 355 LYS cc_start: 0.7861 (tttt) cc_final: 0.7229 (tttp) REVERT: b 413 LYS cc_start: 0.7479 (tttm) cc_final: 0.7263 (tttp) REVERT: b 418 GLU cc_start: 0.8650 (OUTLIER) cc_final: 0.8211 (pp20) REVERT: b 476 ASN cc_start: 0.7955 (m-40) cc_final: 0.7511 (m110) REVERT: B 4 GLN cc_start: 0.7423 (OUTLIER) cc_final: 0.7047 (tm-30) REVERT: B 9 GLN cc_start: 0.8237 (mt0) cc_final: 0.7698 (mt0) REVERT: B 24 VAL cc_start: 0.7734 (t) cc_final: 0.7416 (m) REVERT: B 40 LYS cc_start: 0.8784 (mmtt) cc_final: 0.8548 (mmtp) REVERT: B 75 LYS cc_start: 0.7419 (mmmm) cc_final: 0.6764 (mptt) REVERT: B 82 LYS cc_start: 0.7346 (tttm) cc_final: 0.6822 (ttpt) REVERT: B 107 GLU cc_start: 0.7396 (tt0) cc_final: 0.7030 (tt0) REVERT: B 122 GLU cc_start: 0.7052 (mt-10) cc_final: 0.6829 (pt0) REVERT: B 145 ASP cc_start: 0.7037 (t0) cc_final: 0.6375 (m-30) REVERT: B 148 MET cc_start: 0.7796 (mtp) cc_final: 0.7561 (mtp) REVERT: B 191 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7647 (mm-30) REVERT: B 194 GLN cc_start: 0.8035 (OUTLIER) cc_final: 0.6570 (tp-100) REVERT: B 216 LYS cc_start: 0.7828 (mmtt) cc_final: 0.7555 (mmmt) REVERT: B 230 LYS cc_start: 0.7109 (mppt) cc_final: 0.6613 (mmpt) REVERT: B 239 ASP cc_start: 0.7113 (p0) cc_final: 0.6759 (p0) REVERT: B 249 LYS cc_start: 0.6646 (mttp) cc_final: 0.6415 (mttp) REVERT: B 263 LYS cc_start: 0.7306 (tttt) cc_final: 0.7007 (tmtt) REVERT: B 267 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6934 (mm-30) REVERT: B 270 LYS cc_start: 0.7310 (tttt) cc_final: 0.6972 (ttpp) REVERT: B 339 GLU cc_start: 0.7370 (mt-10) cc_final: 0.7115 (mm-30) REVERT: B 347 MET cc_start: 0.8229 (OUTLIER) cc_final: 0.7895 (ttm) REVERT: B 355 LYS cc_start: 0.8148 (tttt) cc_final: 0.7195 (tptp) REVERT: B 391 LEU cc_start: 0.8520 (mt) cc_final: 0.8246 (mm) REVERT: B 431 GLU cc_start: 0.6993 (mt-10) cc_final: 0.6687 (mt-10) REVERT: B 458 LYS cc_start: 0.8365 (mttt) cc_final: 0.8084 (mttp) REVERT: B 461 SER cc_start: 0.8279 (m) cc_final: 0.8061 (p) REVERT: d 18 GLN cc_start: 0.7489 (mt0) cc_final: 0.7138 (tt0) REVERT: d 22 LYS cc_start: 0.7021 (mttt) cc_final: 0.6701 (mtmm) REVERT: d 26 ILE cc_start: 0.8166 (OUTLIER) cc_final: 0.7804 (mp) REVERT: d 37 THR cc_start: 0.8863 (t) cc_final: 0.8525 (m) REVERT: d 57 ILE cc_start: 0.8453 (mt) cc_final: 0.8114 (mm) REVERT: d 108 GLU cc_start: 0.7697 (tt0) cc_final: 0.7428 (tt0) REVERT: d 129 LYS cc_start: 0.7555 (tttt) cc_final: 0.6860 (ttpp) REVERT: d 131 SER cc_start: 0.7738 (t) cc_final: 0.7373 (m) REVERT: d 217 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7873 (pm20) REVERT: d 221 LYS cc_start: 0.6926 (tppt) cc_final: 0.6639 (mtmm) REVERT: d 231 LYS cc_start: 0.8081 (OUTLIER) cc_final: 0.7566 (mptt) REVERT: d 233 LYS cc_start: 0.7578 (mttt) cc_final: 0.7163 (mttp) REVERT: d 260 MET cc_start: 0.7967 (mtt) cc_final: 0.7566 (mtp) REVERT: d 264 LEU cc_start: 0.7341 (OUTLIER) cc_final: 0.7013 (mm) REVERT: d 277 LYS cc_start: 0.8092 (mttt) cc_final: 0.7601 (mmmm) REVERT: d 279 LYS cc_start: 0.7936 (tppt) cc_final: 0.7425 (ttpp) REVERT: d 322 GLU cc_start: 0.7322 (OUTLIER) cc_final: 0.7085 (mm-30) REVERT: d 351 GLU cc_start: 0.8017 (pt0) cc_final: 0.6959 (tt0) REVERT: d 362 ARG cc_start: 0.7937 (OUTLIER) cc_final: 0.7516 (mpp80) REVERT: d 391 GLU cc_start: 0.7168 (tt0) cc_final: 0.6754 (tt0) REVERT: d 406 LYS cc_start: 0.8251 (ttpt) cc_final: 0.7814 (ptpt) REVERT: d 469 LEU cc_start: 0.7596 (OUTLIER) cc_final: 0.7376 (mt) REVERT: d 485 ARG cc_start: 0.7435 (ptt90) cc_final: 0.6919 (tmm-80) REVERT: d 516 LYS cc_start: 0.8169 (ttpt) cc_final: 0.7547 (ttmm) REVERT: D 13 ASN cc_start: 0.6265 (p0) cc_final: 0.5279 (p0) REVERT: D 15 GLU cc_start: 0.7234 (mt-10) cc_final: 0.6992 (mm-30) REVERT: D 30 SER cc_start: 0.8328 (m) cc_final: 0.7996 (p) REVERT: D 66 LYS cc_start: 0.7827 (tttt) cc_final: 0.7327 (mtmt) REVERT: D 140 HIS cc_start: 0.6735 (OUTLIER) cc_final: 0.6047 (t-90) REVERT: D 231 LYS cc_start: 0.8019 (mttt) cc_final: 0.7341 (ttpp) REVERT: D 245 LYS cc_start: 0.8222 (tttt) cc_final: 0.7714 (tmtt) REVERT: D 258 ARG cc_start: 0.7505 (ptp-110) cc_final: 0.7156 (ptp90) REVERT: D 261 ASP cc_start: 0.6811 (m-30) cc_final: 0.6334 (m-30) REVERT: D 266 GLU cc_start: 0.7296 (mm-30) cc_final: 0.6939 (mt-10) REVERT: D 277 LYS cc_start: 0.8006 (mptt) cc_final: 0.7535 (mptt) REVERT: D 279 LYS cc_start: 0.7918 (mmmm) cc_final: 0.7498 (mmtt) REVERT: D 322 GLU cc_start: 0.7316 (tt0) cc_final: 0.6971 (pm20) REVERT: D 331 LYS cc_start: 0.8143 (mttt) cc_final: 0.7369 (mmpt) REVERT: D 351 GLU cc_start: 0.7792 (tt0) cc_final: 0.7423 (tt0) REVERT: D 352 GLU cc_start: 0.7373 (OUTLIER) cc_final: 0.6922 (tp30) REVERT: D 394 LEU cc_start: 0.7797 (OUTLIER) cc_final: 0.7402 (mt) REVERT: D 407 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7085 (tt0) REVERT: D 418 GLU cc_start: 0.7134 (mp0) cc_final: 0.6758 (mm-30) REVERT: D 427 LYS cc_start: 0.8057 (tttt) cc_final: 0.7824 (ttmm) REVERT: D 464 LYS cc_start: 0.8396 (mttt) cc_final: 0.8167 (tmtt) REVERT: D 472 LYS cc_start: 0.8062 (mmtt) cc_final: 0.7638 (mtmt) REVERT: D 493 TYR cc_start: 0.8032 (t80) cc_final: 0.7826 (t80) REVERT: D 516 LYS cc_start: 0.7903 (tttp) cc_final: 0.7476 (ttmt) REVERT: e 34 ASP cc_start: 0.6630 (t0) cc_final: 0.6090 (t0) REVERT: e 38 LYS cc_start: 0.7680 (OUTLIER) cc_final: 0.7182 (mttt) REVERT: e 39 LYS cc_start: 0.8020 (mttt) cc_final: 0.7298 (mptt) REVERT: e 145 LYS cc_start: 0.8083 (mttt) cc_final: 0.7831 (mttt) REVERT: e 151 ASP cc_start: 0.7115 (m-30) cc_final: 0.6580 (m-30) REVERT: e 155 LYS cc_start: 0.7735 (OUTLIER) cc_final: 0.7263 (mttt) REVERT: e 225 LYS cc_start: 0.7905 (tppt) cc_final: 0.7234 (mmtp) REVERT: e 238 LYS cc_start: 0.8596 (OUTLIER) cc_final: 0.7967 (pmtt) REVERT: e 261 LYS cc_start: 0.7406 (pmmt) cc_final: 0.6967 (pmtt) REVERT: e 268 LYS cc_start: 0.7378 (mmtt) cc_final: 0.6638 (mttt) REVERT: e 286 LYS cc_start: 0.7523 (mttp) cc_final: 0.7131 (mttp) REVERT: e 293 GLU cc_start: 0.7195 (tt0) cc_final: 0.6809 (mm-30) REVERT: e 297 LYS cc_start: 0.7093 (tttt) cc_final: 0.6842 (mtmt) REVERT: e 299 GLN cc_start: 0.7070 (OUTLIER) cc_final: 0.6711 (mm-40) REVERT: e 302 GLU cc_start: 0.5966 (OUTLIER) cc_final: 0.5678 (pm20) REVERT: e 307 LYS cc_start: 0.7287 (mmmm) cc_final: 0.7066 (mmmm) REVERT: e 319 ASP cc_start: 0.6869 (t70) cc_final: 0.6661 (m-30) REVERT: e 339 ASP cc_start: 0.7911 (OUTLIER) cc_final: 0.7668 (t0) REVERT: e 350 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6782 (mp0) REVERT: e 359 ASN cc_start: 0.8512 (m-40) cc_final: 0.8230 (m-40) REVERT: e 367 GLN cc_start: 0.7906 (OUTLIER) cc_final: 0.7474 (mt0) REVERT: e 402 LYS cc_start: 0.8341 (mttt) cc_final: 0.8059 (mptt) REVERT: e 535 LYS cc_start: 0.7845 (OUTLIER) cc_final: 0.7512 (ttpp) REVERT: E 25 MET cc_start: 0.4414 (tmm) cc_final: 0.3888 (mtp) REVERT: E 39 LYS cc_start: 0.7844 (mttm) cc_final: 0.7261 (mmmt) REVERT: E 41 GLN cc_start: 0.7913 (mt0) cc_final: 0.7465 (mt0) REVERT: E 62 LYS cc_start: 0.7785 (mttt) cc_final: 0.7279 (mtmm) REVERT: E 80 GLU cc_start: 0.7788 (mp0) cc_final: 0.7463 (pp20) REVERT: E 151 ASP cc_start: 0.6848 (m-30) cc_final: 0.6385 (m-30) REVERT: E 185 LYS cc_start: 0.7657 (mmmm) cc_final: 0.7221 (mmmt) REVERT: E 222 ASP cc_start: 0.7952 (OUTLIER) cc_final: 0.7436 (t0) REVERT: E 225 LYS cc_start: 0.8242 (mmmt) cc_final: 0.7775 (mmpt) REVERT: E 240 ILE cc_start: 0.7990 (OUTLIER) cc_final: 0.7663 (pp) REVERT: E 280 LYS cc_start: 0.8543 (pttp) cc_final: 0.8208 (ptpt) REVERT: E 284 LYS cc_start: 0.7748 (ptmt) cc_final: 0.7212 (ptmm) REVERT: E 302 GLU cc_start: 0.7655 (OUTLIER) cc_final: 0.7081 (tp30) REVERT: E 319 ASP cc_start: 0.7461 (m-30) cc_final: 0.6750 (t0) REVERT: E 373 LYS cc_start: 0.8207 (ptpp) cc_final: 0.8002 (ptmt) REVERT: E 396 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.7126 (mt-10) REVERT: E 415 ILE cc_start: 0.7653 (OUTLIER) cc_final: 0.7413 (mt) REVERT: E 447 GLU cc_start: 0.7279 (mp0) cc_final: 0.7040 (mp0) REVERT: E 474 GLN cc_start: 0.8095 (mm-40) cc_final: 0.7868 (mm-40) REVERT: E 497 THR cc_start: 0.8296 (m) cc_final: 0.8000 (p) REVERT: E 509 ASN cc_start: 0.7343 (OUTLIER) cc_final: 0.7049 (p0) REVERT: E 515 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8668 (mm) REVERT: E 547 MET cc_start: 0.8184 (ttp) cc_final: 0.7931 (ttm) REVERT: E 553 ASN cc_start: 0.8348 (m-40) cc_final: 0.8106 (m-40) REVERT: g 18 ARG cc_start: 0.7344 (tpp80) cc_final: 0.6582 (mmt90) REVERT: g 29 LYS cc_start: 0.6932 (mtpt) cc_final: 0.6613 (mmtt) REVERT: g 44 MET cc_start: 0.8585 (mmp) cc_final: 0.8195 (mmm) REVERT: g 47 MET cc_start: 0.8228 (ttm) cc_final: 0.7571 (mtp) REVERT: g 69 ASP cc_start: 0.7497 (t70) cc_final: 0.7283 (t70) REVERT: g 80 GLU cc_start: 0.7361 (mm-30) cc_final: 0.6807 (mm-30) REVERT: g 102 GLU cc_start: 0.7030 (tp30) cc_final: 0.6370 (tp30) REVERT: g 113 GLU cc_start: 0.8171 (tt0) cc_final: 0.7638 (mp0) REVERT: g 115 ASN cc_start: 0.7927 (t0) cc_final: 0.7345 (t0) REVERT: g 123 GLN cc_start: 0.6844 (mt0) cc_final: 0.6600 (mm110) REVERT: g 137 LYS cc_start: 0.8215 (tttt) cc_final: 0.7901 (ttpt) REVERT: g 141 LYS cc_start: 0.8572 (pptt) cc_final: 0.8180 (pptt) REVERT: g 207 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.6848 (mm-30) REVERT: g 208 LYS cc_start: 0.8624 (mtmm) cc_final: 0.7924 (mtmm) REVERT: g 221 LYS cc_start: 0.7810 (mppt) cc_final: 0.7104 (mmmm) REVERT: g 227 LYS cc_start: 0.7809 (OUTLIER) cc_final: 0.7467 (mtpp) REVERT: g 234 MET cc_start: 0.8376 (mtt) cc_final: 0.7980 (mtt) REVERT: g 236 ARG cc_start: 0.7864 (mmt90) cc_final: 0.7422 (mtt90) REVERT: g 251 GLU cc_start: 0.7462 (mt-10) cc_final: 0.7127 (mt-10) REVERT: g 260 ASN cc_start: 0.7522 (m-40) cc_final: 0.6987 (t0) REVERT: g 261 ILE cc_start: 0.8176 (mt) cc_final: 0.7913 (mm) REVERT: g 265 LYS cc_start: 0.8359 (mttt) cc_final: 0.7941 (mmtt) REVERT: g 299 LYS cc_start: 0.7731 (mmtt) cc_final: 0.7167 (mppt) REVERT: g 356 LYS cc_start: 0.7414 (tttt) cc_final: 0.7030 (pttp) REVERT: g 358 GLU cc_start: 0.7294 (tt0) cc_final: 0.6962 (tt0) REVERT: g 550 LYS cc_start: 0.7594 (mmtt) cc_final: 0.7222 (mmtt) REVERT: g 566 LYS cc_start: 0.7962 (mmmt) cc_final: 0.7444 (mmtt) REVERT: g 575 GLU cc_start: 0.7429 (mm-30) cc_final: 0.7142 (mm-30) REVERT: G 60 ASP cc_start: 0.7220 (t0) cc_final: 0.6969 (t70) REVERT: G 127 LYS cc_start: 0.7935 (mttt) cc_final: 0.7404 (mppt) REVERT: G 265 LYS cc_start: 0.8332 (ptpp) cc_final: 0.7521 (ptmm) REVERT: G 266 GLU cc_start: 0.7853 (pm20) cc_final: 0.7385 (pt0) REVERT: G 285 GLU cc_start: 0.7107 (mt-10) cc_final: 0.6699 (mp0) REVERT: G 299 LYS cc_start: 0.7747 (mmtm) cc_final: 0.7287 (mmmm) REVERT: G 358 GLU cc_start: 0.7445 (mt-10) cc_final: 0.6950 (mm-30) REVERT: G 359 MET cc_start: 0.7561 (OUTLIER) cc_final: 0.7341 (OUTLIER) REVERT: G 435 LYS cc_start: 0.7640 (mttt) cc_final: 0.6871 (mmmt) REVERT: G 445 SER cc_start: 0.7584 (p) cc_final: 0.7325 (p) REVERT: G 486 LYS cc_start: 0.7490 (mmtt) cc_final: 0.7157 (mmmm) REVERT: G 499 GLN cc_start: 0.7867 (pt0) cc_final: 0.7445 (pp30) REVERT: h 1 MET cc_start: 0.5699 (mmm) cc_final: 0.5450 (mmm) REVERT: h 14 LYS cc_start: 0.7439 (tttt) cc_final: 0.6884 (ttpp) REVERT: h 28 SER cc_start: 0.7651 (m) cc_final: 0.7295 (p) REVERT: h 71 LYS cc_start: 0.8163 (mmmt) cc_final: 0.7801 (ptmm) REVERT: h 107 GLU cc_start: 0.7208 (tp30) cc_final: 0.6606 (tp30) REVERT: h 110 LYS cc_start: 0.7597 (tttt) cc_final: 0.7117 (ttpp) REVERT: h 127 LYS cc_start: 0.8046 (ttpp) cc_final: 0.7735 (ttmm) REVERT: h 156 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7458 (mp0) REVERT: h 166 MET cc_start: 0.7902 (mmt) cc_final: 0.7665 (mmt) REVERT: h 170 LEU cc_start: 0.8568 (mt) cc_final: 0.8327 (mt) REVERT: h 180 LYS cc_start: 0.7713 (ttpt) cc_final: 0.7500 (ttpp) REVERT: h 190 ASP cc_start: 0.7191 (OUTLIER) cc_final: 0.6756 (p0) REVERT: h 197 LYS cc_start: 0.8067 (mtpt) cc_final: 0.7763 (mptt) REVERT: h 240 LYS cc_start: 0.7537 (mmtt) cc_final: 0.7007 (mmmt) REVERT: h 280 GLU cc_start: 0.7191 (tt0) cc_final: 0.6597 (tm-30) REVERT: h 372 LYS cc_start: 0.7871 (OUTLIER) cc_final: 0.7174 (mmpt) REVERT: h 388 GLU cc_start: 0.7119 (tp30) cc_final: 0.6889 (mm-30) REVERT: h 398 MET cc_start: 0.7803 (mmm) cc_final: 0.7447 (mmp) REVERT: h 406 ASN cc_start: 0.7630 (OUTLIER) cc_final: 0.7123 (m-40) REVERT: h 407 LYS cc_start: 0.8569 (mttt) cc_final: 0.8200 (mmtm) REVERT: h 467 LYS cc_start: 0.8036 (ttpp) cc_final: 0.7663 (mmmt) REVERT: h 479 TYR cc_start: 0.8293 (OUTLIER) cc_final: 0.7983 (t80) REVERT: H 65 ASP cc_start: 0.7648 (m-30) cc_final: 0.7213 (t70) REVERT: H 110 LYS cc_start: 0.6789 (tttt) cc_final: 0.6478 (ttpp) REVERT: H 111 GLU cc_start: 0.7474 (mm-30) cc_final: 0.7262 (mm-30) REVERT: H 197 LYS cc_start: 0.7739 (mttt) cc_final: 0.7303 (mppt) REVERT: H 211 GLU cc_start: 0.7328 (mm-30) cc_final: 0.7087 (mm-30) REVERT: H 240 LYS cc_start: 0.7856 (mttt) cc_final: 0.7272 (mtpp) REVERT: H 263 HIS cc_start: 0.7318 (m90) cc_final: 0.6979 (m-70) REVERT: H 383 GLU cc_start: 0.7240 (tp30) cc_final: 0.6912 (tp30) REVERT: H 393 LEU cc_start: 0.7491 (mt) cc_final: 0.7273 (mm) REVERT: H 398 MET cc_start: 0.8146 (mmm) cc_final: 0.7918 (mmm) REVERT: H 422 LYS cc_start: 0.7521 (tttm) cc_final: 0.7131 (ttmt) REVERT: H 444 LYS cc_start: 0.8027 (pttp) cc_final: 0.7812 (pttp) REVERT: H 467 LYS cc_start: 0.8271 (mttt) cc_final: 0.7807 (mppt) REVERT: H 478 TRP cc_start: 0.5095 (m100) cc_final: 0.4753 (m100) REVERT: H 479 TYR cc_start: 0.8199 (OUTLIER) cc_final: 0.7422 (t80) REVERT: H 498 GLU cc_start: 0.7595 (tt0) cc_final: 0.7095 (tt0) REVERT: H 521 ASP cc_start: 0.8409 (p0) cc_final: 0.8003 (p0) REVERT: q 10 ASN cc_start: 0.7921 (m110) cc_final: 0.7551 (m110) REVERT: q 61 LYS cc_start: 0.7900 (tttt) cc_final: 0.7428 (ttmt) REVERT: q 73 ARG cc_start: 0.7838 (mtp-110) cc_final: 0.7570 (mtm110) REVERT: q 90 GLU cc_start: 0.6965 (mm-30) cc_final: 0.6495 (mm-30) REVERT: q 95 ASP cc_start: 0.7353 (m-30) cc_final: 0.7073 (m-30) REVERT: q 116 LYS cc_start: 0.7792 (tttt) cc_final: 0.7357 (tttp) REVERT: q 140 LYS cc_start: 0.7431 (mttt) cc_final: 0.6813 (mmtm) REVERT: q 143 ASP cc_start: 0.7990 (m-30) cc_final: 0.7666 (m-30) REVERT: q 153 LYS cc_start: 0.8236 (mtmt) cc_final: 0.7273 (mmpt) REVERT: q 156 LYS cc_start: 0.7168 (OUTLIER) cc_final: 0.6742 (tttt) REVERT: q 246 LYS cc_start: 0.7726 (mttt) cc_final: 0.6966 (mppt) REVERT: q 271 GLN cc_start: 0.7537 (tm-30) cc_final: 0.6592 (tp-100) REVERT: q 275 ASP cc_start: 0.7320 (m-30) cc_final: 0.6751 (m-30) REVERT: q 278 LYS cc_start: 0.7825 (mmtm) cc_final: 0.7250 (mmtm) REVERT: q 281 GLU cc_start: 0.7253 (mm-30) cc_final: 0.6921 (mt-10) REVERT: q 282 LYS cc_start: 0.7587 (mttt) cc_final: 0.7376 (mptt) REVERT: q 283 GLN cc_start: 0.7295 (tm-30) cc_final: 0.6746 (tm-30) REVERT: q 287 MET cc_start: 0.7658 (ptp) cc_final: 0.7398 (ptp) REVERT: q 315 ARG cc_start: 0.7653 (ptm160) cc_final: 0.7263 (ptp-170) REVERT: q 339 THR cc_start: 0.8694 (m) cc_final: 0.8262 (p) REVERT: q 354 LEU cc_start: 0.8522 (mp) cc_final: 0.8147 (mm) REVERT: q 363 ILE cc_start: 0.7742 (OUTLIER) cc_final: 0.7427 (mm) REVERT: q 409 LYS cc_start: 0.8339 (tttt) cc_final: 0.7679 (tptt) REVERT: q 457 GLU cc_start: 0.7299 (mt-10) cc_final: 0.6926 (mt-10) REVERT: q 465 GLU cc_start: 0.7169 (mt-10) cc_final: 0.6963 (mt-10) REVERT: q 495 LEU cc_start: 0.8445 (OUTLIER) cc_final: 0.8184 (tp) REVERT: q 542 ASP cc_start: 0.7522 (m-30) cc_final: 0.7275 (m-30) REVERT: q 543 GLN cc_start: 0.8539 (tt0) cc_final: 0.8091 (tt0) REVERT: q 548 LYS cc_start: 0.7910 (tttt) cc_final: 0.7075 (ttpp) REVERT: Q 4 ARG cc_start: 0.7309 (mtm110) cc_final: 0.6964 (ttm-80) REVERT: Q 30 LYS cc_start: 0.7801 (mttt) cc_final: 0.7447 (mtmp) REVERT: Q 41 MET cc_start: 0.7925 (ttp) cc_final: 0.7701 (ttp) REVERT: Q 46 MET cc_start: 0.8612 (OUTLIER) cc_final: 0.7046 (tpt) REVERT: Q 61 LYS cc_start: 0.7500 (tttt) cc_final: 0.6994 (tttt) REVERT: Q 90 GLU cc_start: 0.7687 (tp30) cc_final: 0.7398 (tp30) REVERT: Q 93 LYS cc_start: 0.7843 (tttp) cc_final: 0.7583 (ttmm) REVERT: Q 102 LEU cc_start: 0.7960 (tp) cc_final: 0.7537 (tm) REVERT: Q 126 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.7022 (mm-30) REVERT: Q 133 MET cc_start: 0.8338 (ptm) cc_final: 0.8132 (ptm) REVERT: Q 140 LYS cc_start: 0.7967 (mttt) cc_final: 0.7528 (mmtt) REVERT: Q 158 GLU cc_start: 0.7326 (OUTLIER) cc_final: 0.6910 (mp0) REVERT: Q 164 LYS cc_start: 0.7714 (ttpp) cc_final: 0.7376 (ttpp) REVERT: Q 246 LYS cc_start: 0.7597 (mttt) cc_final: 0.7379 (mttt) REVERT: Q 271 GLN cc_start: 0.8067 (mm-40) cc_final: 0.7809 (tp-100) REVERT: Q 283 GLN cc_start: 0.7504 (mt0) cc_final: 0.7208 (mt0) REVERT: Q 299 ILE cc_start: 0.7951 (mt) cc_final: 0.7551 (mp) REVERT: Q 315 ARG cc_start: 0.7810 (OUTLIER) cc_final: 0.6782 (mpt-90) REVERT: Q 359 LYS cc_start: 0.6980 (mttt) cc_final: 0.6650 (mttm) REVERT: Q 362 GLU cc_start: 0.7114 (tt0) cc_final: 0.6678 (tt0) REVERT: Q 371 PHE cc_start: 0.8254 (OUTLIER) cc_final: 0.7803 (m-80) REVERT: Q 380 ARG cc_start: 0.7291 (OUTLIER) cc_final: 0.6387 (ptp-110) REVERT: Q 398 GLU cc_start: 0.6602 (tt0) cc_final: 0.6155 (tm-30) REVERT: Q 409 LYS cc_start: 0.7729 (OUTLIER) cc_final: 0.7327 (tptt) REVERT: Q 427 GLU cc_start: 0.7512 (mp0) cc_final: 0.7259 (mp0) REVERT: Q 447 LEU cc_start: 0.8340 (mt) cc_final: 0.8114 (mt) REVERT: Q 457 GLU cc_start: 0.6756 (mt-10) cc_final: 0.6272 (mt-10) REVERT: Q 475 LEU cc_start: 0.8088 (OUTLIER) cc_final: 0.7818 (mm) REVERT: Q 542 ASP cc_start: 0.7089 (m-30) cc_final: 0.6884 (t0) REVERT: z 9 LYS cc_start: 0.8183 (mttt) cc_final: 0.7874 (mmmm) REVERT: z 20 LYS cc_start: 0.7712 (OUTLIER) cc_final: 0.7023 (ttpp) REVERT: z 60 LYS cc_start: 0.8219 (tptp) cc_final: 0.7711 (tppt) REVERT: z 128 GLU cc_start: 0.8086 (mm-30) cc_final: 0.7870 (mm-30) REVERT: z 176 ASP cc_start: 0.6452 (m-30) cc_final: 0.6089 (m-30) REVERT: z 192 HIS cc_start: 0.8329 (OUTLIER) cc_final: 0.8014 (m90) REVERT: z 237 ASN cc_start: 0.8646 (t0) cc_final: 0.8111 (t0) REVERT: z 283 GLU cc_start: 0.7584 (tm-30) cc_final: 0.7248 (mt-10) REVERT: z 298 GLN cc_start: 0.7316 (tt0) cc_final: 0.6799 (mt0) REVERT: z 311 LYS cc_start: 0.7716 (mmmt) cc_final: 0.7464 (mmtt) REVERT: z 319 ARG cc_start: 0.7563 (mmm160) cc_final: 0.7234 (mpt-90) REVERT: z 321 LYS cc_start: 0.8026 (mttt) cc_final: 0.7332 (mtpp) REVERT: z 322 ARG cc_start: 0.7500 (tpm170) cc_final: 0.7291 (ttp-110) REVERT: z 329 GLN cc_start: 0.7811 (OUTLIER) cc_final: 0.6343 (mp10) REVERT: z 374 LYS cc_start: 0.8174 (mmtt) cc_final: 0.7694 (mmpt) REVERT: z 381 LYS cc_start: 0.7596 (mttm) cc_final: 0.7290 (mmtp) REVERT: z 408 ASP cc_start: 0.7601 (OUTLIER) cc_final: 0.7062 (p0) REVERT: z 412 ILE cc_start: 0.8487 (OUTLIER) cc_final: 0.8267 (pt) REVERT: z 440 THR cc_start: 0.7607 (m) cc_final: 0.7293 (p) REVERT: z 445 GLU cc_start: 0.6981 (tt0) cc_final: 0.6632 (tp30) REVERT: z 456 LYS cc_start: 0.7522 (mttt) cc_final: 0.7198 (mtpp) REVERT: z 465 ASP cc_start: 0.7264 (OUTLIER) cc_final: 0.6621 (t0) REVERT: z 531 ASP cc_start: 0.7917 (p0) cc_final: 0.7450 (p0) REVERT: z 532 GLU cc_start: 0.7676 (tt0) cc_final: 0.6979 (tm-30) REVERT: z 533 LEU cc_start: 0.8062 (OUTLIER) cc_final: 0.7598 (mp) REVERT: z 534 LEU cc_start: 0.8362 (OUTLIER) cc_final: 0.7832 (mt) REVERT: Z 11 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7268 (mt-10) REVERT: Z 16 ASP cc_start: 0.7005 (m-30) cc_final: 0.6740 (m-30) REVERT: Z 40 LYS cc_start: 0.8819 (mmmm) cc_final: 0.8585 (mptt) REVERT: Z 52 ASN cc_start: 0.7936 (m110) cc_final: 0.7693 (m-40) REVERT: Z 67 GLN cc_start: 0.8144 (mm-40) cc_final: 0.7907 (mm110) REVERT: Z 100 GLU cc_start: 0.7478 (tp30) cc_final: 0.6611 (tp30) REVERT: Z 103 ARG cc_start: 0.7892 (OUTLIER) cc_final: 0.6587 (ptp90) REVERT: Z 120 ASP cc_start: 0.7438 (m-30) cc_final: 0.6851 (m-30) REVERT: Z 131 LYS cc_start: 0.7945 (mttt) cc_final: 0.7595 (mtpp) REVERT: Z 190 ASP cc_start: 0.7868 (OUTLIER) cc_final: 0.7427 (m-30) REVERT: Z 197 MET cc_start: 0.7095 (OUTLIER) cc_final: 0.6702 (ttm) REVERT: Z 232 TYR cc_start: 0.7613 (m-80) cc_final: 0.7205 (m-80) REVERT: Z 260 ASP cc_start: 0.7669 (m-30) cc_final: 0.7325 (m-30) REVERT: Z 275 LYS cc_start: 0.7357 (mmmt) cc_final: 0.6904 (ttpp) REVERT: Z 276 LYS cc_start: 0.7790 (mmtt) cc_final: 0.7419 (mmmt) REVERT: Z 337 GLN cc_start: 0.7759 (tp40) cc_final: 0.7417 (mm110) REVERT: Z 381 LYS cc_start: 0.7805 (mttt) cc_final: 0.7301 (mmtt) REVERT: Z 396 ARG cc_start: 0.6941 (ttt180) cc_final: 0.6606 (ttp-110) REVERT: Z 439 LYS cc_start: 0.7744 (mppt) cc_final: 0.7257 (tttt) REVERT: Z 441 LYS cc_start: 0.7667 (ttpp) cc_final: 0.7096 (mtmt) REVERT: Z 533 LEU cc_start: 0.8062 (tp) cc_final: 0.7798 (tp) outliers start: 374 outliers final: 163 residues processed: 1746 average time/residue: 1.4927 time to fit residues: 3362.9924 Evaluate side-chains 1688 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 231 poor density : 1457 time to evaluate : 5.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 114 GLU Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 340 SER 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 402 LEU Chi-restraints excluded: chain a residue 502 LEU Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 89 GLN Chi-restraints excluded: chain A residue 114 GLU Chi-restraints excluded: chain A residue 174 ASP Chi-restraints excluded: chain A residue 216 SER Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 360 GLU Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 527 SER Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 20 LEU Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 154 ILE Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 206 SER Chi-restraints excluded: chain b residue 213 ILE Chi-restraints excluded: chain b residue 266 ARG Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain b residue 342 VAL Chi-restraints excluded: chain b residue 348 LEU Chi-restraints excluded: chain b residue 381 GLU Chi-restraints excluded: chain b residue 418 GLU Chi-restraints excluded: chain b residue 461 SER Chi-restraints excluded: chain B residue 4 GLN Chi-restraints excluded: chain B residue 57 THR Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 194 GLN Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 282 ASN Chi-restraints excluded: chain B residue 311 PHE Chi-restraints excluded: chain B residue 315 GLU Chi-restraints excluded: chain B residue 347 MET 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 162 ILE Chi-restraints excluded: chain d residue 217 GLN Chi-restraints excluded: chain d residue 231 LYS Chi-restraints excluded: chain d residue 256 ASP Chi-restraints excluded: chain d residue 264 LEU Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 404 LEU Chi-restraints excluded: chain d residue 469 LEU Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain D residue 49 LYS Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 168 SER Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 227 THR Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain D residue 325 SER Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 352 GLU Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 407 GLU Chi-restraints excluded: chain D residue 478 LEU Chi-restraints excluded: chain e residue 38 LYS Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 195 LYS Chi-restraints excluded: chain e residue 230 VAL 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 299 GLN Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 339 ASP Chi-restraints excluded: chain e residue 367 GLN Chi-restraints excluded: chain e residue 368 ASP Chi-restraints excluded: chain e residue 380 ILE Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 528 VAL Chi-restraints excluded: chain e residue 535 LYS Chi-restraints excluded: chain E residue 30 ILE Chi-restraints excluded: chain E residue 34 ASP Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 173 ASP Chi-restraints excluded: chain E residue 181 LEU Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 230 VAL Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 302 GLU Chi-restraints excluded: chain E residue 380 ILE Chi-restraints excluded: chain E residue 396 GLU Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 459 ASP Chi-restraints excluded: chain E residue 509 ASN Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 159 ILE Chi-restraints excluded: chain g residue 207 GLU Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 227 LYS Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 310 LEU 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 529 SER Chi-restraints excluded: chain g residue 587 VAL Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 111 LEU Chi-restraints excluded: chain G residue 159 ILE Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 359 MET Chi-restraints excluded: chain G residue 507 ASP Chi-restraints excluded: chain G residue 576 SER Chi-restraints excluded: chain h residue 156 GLU Chi-restraints excluded: chain h residue 190 ASP Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 372 LYS Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 383 GLU Chi-restraints excluded: chain h residue 399 ILE Chi-restraints excluded: chain h residue 406 ASN Chi-restraints excluded: chain h residue 409 ILE Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 422 LYS Chi-restraints excluded: chain h residue 423 CYS 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 496 VAL Chi-restraints excluded: chain h residue 525 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 179 VAL Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 319 SER Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 390 GLU Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain q residue 38 LEU Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 160 LEU Chi-restraints excluded: chain q residue 171 LYS Chi-restraints excluded: chain q residue 218 SER Chi-restraints excluded: chain q residue 229 ASN Chi-restraints excluded: chain q residue 251 THR Chi-restraints excluded: chain q residue 265 VAL Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 432 SER Chi-restraints excluded: chain q residue 495 LEU Chi-restraints excluded: chain q residue 510 LYS Chi-restraints excluded: chain q residue 521 LEU Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 100 THR Chi-restraints excluded: chain Q residue 126 GLU Chi-restraints excluded: chain Q residue 158 GLU Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 213 MET Chi-restraints excluded: chain Q residue 218 SER Chi-restraints excluded: chain Q residue 284 ILE 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 380 ARG Chi-restraints excluded: chain Q residue 409 LYS Chi-restraints excluded: chain Q residue 426 THR Chi-restraints excluded: chain Q residue 475 LEU Chi-restraints excluded: chain Q residue 495 LEU Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain z residue 162 VAL Chi-restraints excluded: chain z residue 165 ASP Chi-restraints excluded: chain z residue 192 HIS Chi-restraints excluded: chain z residue 260 ASP Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 339 SER Chi-restraints excluded: chain z residue 344 SER Chi-restraints excluded: chain z residue 379 LEU Chi-restraints excluded: chain z residue 397 ASP Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 412 ILE Chi-restraints excluded: chain z residue 465 ASP Chi-restraints excluded: chain z residue 533 LEU Chi-restraints excluded: chain z residue 534 LEU Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 48 ASP Chi-restraints excluded: chain Z residue 103 ARG Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 190 ASP Chi-restraints excluded: chain Z residue 197 MET Chi-restraints excluded: chain Z residue 208 THR Chi-restraints excluded: chain Z residue 240 LEU Chi-restraints excluded: chain Z residue 257 ASP Chi-restraints excluded: chain Z residue 311 LYS Chi-restraints excluded: chain Z residue 328 LEU Chi-restraints excluded: chain Z residue 440 THR Chi-restraints excluded: chain Z residue 472 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 502 optimal weight: 0.9990 chunk 324 optimal weight: 0.5980 chunk 485 optimal weight: 0.9990 chunk 244 optimal weight: 7.9990 chunk 159 optimal weight: 2.9990 chunk 157 optimal weight: 0.4980 chunk 516 optimal weight: 0.8980 chunk 553 optimal weight: 4.9990 chunk 401 optimal weight: 1.9990 chunk 75 optimal weight: 4.9990 chunk 638 optimal weight: 3.9990 overall best weight: 0.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 514 HIS A 89 GLN A 261 GLN b 9 GLN b 168 GLN b 288 GLN b 421 ASN ** B 351 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 62 HIS d 192 ASN d 298 ASN ** D 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 412 ASN E 303 GLN ** E 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 226 ASN g 274 GLN G 106 GLN ** G 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 6 GLN H 436 GLN q 472 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 129 GLN ** Q 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 391 GLN Q 472 ASN Q 529 ASN z 110 GLN z 526 ASN Z 69 GLN Z 201 HIS Z 217 HIS Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7276 moved from start: 0.7455 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 66226 Z= 0.182 Angle : 0.596 10.623 89403 Z= 0.285 Chirality : 0.042 0.305 10679 Planarity : 0.003 0.052 11436 Dihedral : 7.051 175.484 9158 Min Nonbonded Distance : 1.924 Molprobity Statistics. All-atom Clashscore : 11.31 Ramachandran Plot: Outliers : 0.18 % Allowed : 3.36 % Favored : 96.46 % Rotamer: Outliers : 4.49 % Allowed : 25.91 % Favored : 69.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % 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: 0.07 (0.09), residues: 8456 helix: 0.68 (0.08), residues: 4122 sheet: 0.22 (0.16), residues: 1073 loop : -0.71 (0.11), residues: 3261 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP G 269 HIS 0.007 0.001 HIS Q 482 PHE 0.014 0.001 PHE z 364 TYR 0.029 0.001 TYR D 166 ARG 0.012 0.000 ARG b 14 *********************** REFINEMENT MACRO_CYCLE 8 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 1838 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 1515 time to evaluate : 5.725 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: a 18 GLU cc_start: 0.7225 (tt0) cc_final: 0.6871 (pm20) REVERT: a 23 ASP cc_start: 0.6715 (m-30) cc_final: 0.6383 (t0) REVERT: a 81 LYS cc_start: 0.7302 (mttt) cc_final: 0.6631 (mttt) REVERT: a 93 GLU cc_start: 0.7565 (tt0) cc_final: 0.7191 (tp30) REVERT: a 107 GLU cc_start: 0.7130 (tp30) cc_final: 0.6866 (tp30) REVERT: a 110 LYS cc_start: 0.7723 (tttt) cc_final: 0.7320 (ttpp) REVERT: a 161 LYS cc_start: 0.7208 (mttt) cc_final: 0.6876 (mtmm) REVERT: a 188 LYS cc_start: 0.8550 (ptmm) cc_final: 0.8238 (ptmm) REVERT: a 197 LYS cc_start: 0.7809 (tppt) cc_final: 0.7471 (mptt) REVERT: a 201 LYS cc_start: 0.7878 (OUTLIER) cc_final: 0.6916 (mmpt) REVERT: a 211 LYS cc_start: 0.7289 (mttt) cc_final: 0.6955 (mttm) REVERT: a 235 LYS cc_start: 0.7566 (mtpt) cc_final: 0.7341 (tppt) REVERT: a 241 ASN cc_start: 0.8310 (m-40) cc_final: 0.8096 (m-40) REVERT: a 287 LYS cc_start: 0.8035 (mttm) cc_final: 0.7616 (mttp) REVERT: a 290 ASP cc_start: 0.7906 (p0) cc_final: 0.7323 (p0) REVERT: a 299 THR cc_start: 0.8508 (m) cc_final: 0.8139 (p) REVERT: a 300 LYS cc_start: 0.7464 (mmtt) cc_final: 0.6921 (mmtm) REVERT: a 305 LEU cc_start: 0.8302 (tp) cc_final: 0.7972 (tt) REVERT: a 309 GLU cc_start: 0.7424 (mp0) cc_final: 0.6800 (mp0) REVERT: a 320 ARG cc_start: 0.7906 (mmm160) cc_final: 0.7607 (mmt180) REVERT: a 360 GLU cc_start: 0.7714 (tt0) cc_final: 0.7406 (tt0) REVERT: a 375 LYS cc_start: 0.7724 (OUTLIER) cc_final: 0.7110 (mtmt) REVERT: a 476 LYS cc_start: 0.8479 (mmmm) cc_final: 0.7998 (ttmm) REVERT: a 508 LYS cc_start: 0.7912 (pttp) cc_final: 0.7580 (ptmm) REVERT: A 41 LYS cc_start: 0.7876 (mttt) cc_final: 0.7352 (mtpt) REVERT: A 51 LYS cc_start: 0.8060 (mtpt) cc_final: 0.7248 (mptp) REVERT: A 81 LYS cc_start: 0.6937 (mttt) cc_final: 0.6477 (mttm) REVERT: A 89 GLN cc_start: 0.7949 (OUTLIER) cc_final: 0.7524 (tp40) REVERT: A 114 GLU cc_start: 0.7210 (OUTLIER) cc_final: 0.6685 (mp0) REVERT: A 119 LYS cc_start: 0.8491 (mmtt) cc_final: 0.8022 (mmtt) REVERT: A 154 GLU cc_start: 0.7154 (pm20) cc_final: 0.6937 (pm20) REVERT: A 188 LYS cc_start: 0.8191 (tttt) cc_final: 0.7715 (tmmt) REVERT: A 197 LYS cc_start: 0.8033 (ttpt) cc_final: 0.7709 (pttm) REVERT: A 201 LYS cc_start: 0.6855 (mttt) cc_final: 0.6416 (mtmt) REVERT: A 211 LYS cc_start: 0.8053 (mttp) cc_final: 0.7729 (mttp) REVERT: A 215 GLU cc_start: 0.7986 (pt0) cc_final: 0.7706 (pm20) REVERT: A 235 LYS cc_start: 0.7708 (mttt) cc_final: 0.7363 (mmtm) REVERT: A 250 ASN cc_start: 0.8372 (p0) cc_final: 0.8150 (p0) REVERT: A 255 ARG cc_start: 0.6468 (tmt170) cc_final: 0.6247 (tmt170) REVERT: A 275 LYS cc_start: 0.7600 (ttmt) cc_final: 0.7348 (ttpp) REVERT: A 286 LYS cc_start: 0.6959 (tttm) cc_final: 0.6556 (tmtt) REVERT: A 290 ASP cc_start: 0.7574 (m-30) cc_final: 0.7266 (m-30) REVERT: A 309 GLU cc_start: 0.7505 (mp0) cc_final: 0.7286 (mp0) REVERT: A 322 LYS cc_start: 0.7979 (mppt) cc_final: 0.7557 (mppt) REVERT: A 343 ASN cc_start: 0.7493 (t0) cc_final: 0.6867 (t0) REVERT: A 360 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7782 (pp20) REVERT: A 365 LYS cc_start: 0.8310 (ttpp) cc_final: 0.7983 (tttm) REVERT: A 369 ASP cc_start: 0.6956 (m-30) cc_final: 0.6712 (m-30) REVERT: A 396 ASP cc_start: 0.7417 (m-30) cc_final: 0.7134 (m-30) REVERT: A 397 GLU cc_start: 0.7112 (tt0) cc_final: 0.6840 (tp30) REVERT: A 412 THR cc_start: 0.7625 (m) cc_final: 0.7380 (m) REVERT: A 480 TYR cc_start: 0.8297 (m-80) cc_final: 0.7819 (m-80) REVERT: A 506 ARG cc_start: 0.7947 (mtp85) cc_final: 0.7609 (mtm110) REVERT: A 532 LEU cc_start: 0.7867 (tp) cc_final: 0.7640 (tp) REVERT: A 542 ASP cc_start: 0.7627 (t0) cc_final: 0.7255 (t0) REVERT: b 13 GLU cc_start: 0.7266 (OUTLIER) cc_final: 0.6401 (mp0) REVERT: b 16 GLU cc_start: 0.7263 (tp30) cc_final: 0.6497 (tp30) REVERT: b 63 ILE cc_start: 0.8094 (mt) cc_final: 0.7885 (mt) REVERT: b 65 LYS cc_start: 0.7730 (mttt) cc_final: 0.7393 (mtpp) REVERT: b 79 ASN cc_start: 0.8127 (t0) cc_final: 0.7914 (t0) REVERT: b 99 SER cc_start: 0.8019 (t) cc_final: 0.7679 (m) REVERT: b 122 GLU cc_start: 0.6894 (mt-10) cc_final: 0.6634 (mm-30) REVERT: b 148 MET cc_start: 0.6862 (mtm) cc_final: 0.6389 (mtm) REVERT: b 152 ASP cc_start: 0.7284 (OUTLIER) cc_final: 0.6813 (m-30) REVERT: b 175 GLU cc_start: 0.6954 (mm-30) cc_final: 0.6722 (tp30) REVERT: b 205 ASP cc_start: 0.7531 (m-30) cc_final: 0.7156 (m-30) REVERT: b 217 LYS cc_start: 0.8175 (ptmt) cc_final: 0.7676 (ptmt) REVERT: b 251 LYS cc_start: 0.8029 (mmmm) cc_final: 0.7557 (mmmm) REVERT: b 265 GLU cc_start: 0.7482 (tm-30) cc_final: 0.7193 (tt0) REVERT: b 266 ARG cc_start: 0.6847 (OUTLIER) cc_final: 0.6171 (mtp180) REVERT: b 270 LYS cc_start: 0.7266 (tttt) cc_final: 0.6886 (ttmt) REVERT: b 275 LYS cc_start: 0.7760 (ttmm) cc_final: 0.7301 (ttmm) REVERT: b 295 GLU cc_start: 0.7642 (tt0) cc_final: 0.7262 (tt0) REVERT: b 355 LYS cc_start: 0.7856 (tttt) cc_final: 0.7234 (tttp) REVERT: b 363 GLU cc_start: 0.7792 (mm-30) cc_final: 0.7522 (mm-30) REVERT: b 373 THR cc_start: 0.7542 (p) cc_final: 0.7304 (m) REVERT: b 413 LYS cc_start: 0.7402 (tttm) cc_final: 0.7186 (tttp) REVERT: b 476 ASN cc_start: 0.7916 (m-40) cc_final: 0.7506 (m110) REVERT: b 489 GLU cc_start: 0.6999 (mt-10) cc_final: 0.6350 (tp30) REVERT: B 4 GLN cc_start: 0.7417 (OUTLIER) cc_final: 0.7061 (tm-30) REVERT: B 9 GLN cc_start: 0.8247 (mt0) cc_final: 0.7784 (mt0) REVERT: B 24 VAL cc_start: 0.7709 (t) cc_final: 0.7416 (m) REVERT: B 40 LYS cc_start: 0.8779 (mmtt) cc_final: 0.8095 (mmmm) REVERT: B 82 LYS cc_start: 0.7328 (tttm) cc_final: 0.6808 (ttpt) REVERT: B 107 GLU cc_start: 0.7395 (tt0) cc_final: 0.7034 (tt0) REVERT: B 145 ASP cc_start: 0.6859 (t0) cc_final: 0.6253 (m-30) REVERT: B 146 LYS cc_start: 0.8611 (tppt) cc_final: 0.8142 (tptp) REVERT: B 148 MET cc_start: 0.7759 (mtp) cc_final: 0.7545 (mtp) REVERT: B 191 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7661 (mm-30) REVERT: B 194 GLN cc_start: 0.8017 (OUTLIER) cc_final: 0.6545 (tp-100) REVERT: B 198 ILE cc_start: 0.7818 (mm) cc_final: 0.7588 (mt) REVERT: B 216 LYS cc_start: 0.7832 (mmtt) cc_final: 0.7592 (mmmt) REVERT: B 230 LYS cc_start: 0.7040 (mppt) cc_final: 0.6543 (mmpt) REVERT: B 239 ASP cc_start: 0.7036 (p0) cc_final: 0.6641 (p0) REVERT: B 263 LYS cc_start: 0.7330 (tttt) cc_final: 0.7031 (tmtt) REVERT: B 269 MET cc_start: 0.8223 (tpp) cc_final: 0.8016 (tpp) REVERT: B 270 LYS cc_start: 0.7317 (tttt) cc_final: 0.6987 (ttpp) REVERT: B 339 GLU cc_start: 0.7334 (mt-10) cc_final: 0.7055 (mm-30) REVERT: B 355 LYS cc_start: 0.8156 (tttt) cc_final: 0.7200 (tptp) REVERT: B 391 LEU cc_start: 0.8513 (mt) cc_final: 0.8280 (mm) REVERT: B 401 VAL cc_start: 0.8204 (t) cc_final: 0.7939 (m) REVERT: B 458 LYS cc_start: 0.8349 (mttt) cc_final: 0.8068 (mttp) REVERT: B 461 SER cc_start: 0.8193 (m) cc_final: 0.7982 (p) REVERT: B 518 ARG cc_start: 0.8123 (OUTLIER) cc_final: 0.7882 (ttp80) REVERT: d 18 GLN cc_start: 0.7488 (mt0) cc_final: 0.7140 (tt0) REVERT: d 22 LYS cc_start: 0.7026 (mttt) cc_final: 0.6717 (mtmm) REVERT: d 26 ILE cc_start: 0.8191 (OUTLIER) cc_final: 0.7834 (mp) REVERT: d 37 THR cc_start: 0.8839 (t) cc_final: 0.8485 (m) REVERT: d 52 ARG cc_start: 0.8252 (mtp180) cc_final: 0.8030 (mtp-110) REVERT: d 57 ILE cc_start: 0.8439 (mt) cc_final: 0.8030 (mm) REVERT: d 108 GLU cc_start: 0.7673 (tt0) cc_final: 0.7403 (tt0) REVERT: d 129 LYS cc_start: 0.7517 (tttt) cc_final: 0.6888 (ttpp) REVERT: d 131 SER cc_start: 0.7676 (t) cc_final: 0.7327 (m) REVERT: d 221 LYS cc_start: 0.6845 (tppt) cc_final: 0.6565 (mtmm) REVERT: d 231 LYS cc_start: 0.8094 (OUTLIER) cc_final: 0.7606 (mptt) REVERT: d 233 LYS cc_start: 0.7545 (mttt) cc_final: 0.7222 (mttp) REVERT: d 260 MET cc_start: 0.7905 (mtt) cc_final: 0.7484 (mtp) REVERT: d 264 LEU cc_start: 0.7368 (OUTLIER) cc_final: 0.7066 (mm) REVERT: d 276 LYS cc_start: 0.7427 (mmtp) cc_final: 0.7138 (mmtp) REVERT: d 277 LYS cc_start: 0.8113 (mttt) cc_final: 0.7624 (mmmm) REVERT: d 279 LYS cc_start: 0.7924 (tppt) cc_final: 0.7406 (ttpp) REVERT: d 322 GLU cc_start: 0.7335 (OUTLIER) cc_final: 0.7131 (mm-30) REVERT: d 351 GLU cc_start: 0.8000 (pt0) cc_final: 0.6952 (tt0) REVERT: d 362 ARG cc_start: 0.7874 (OUTLIER) cc_final: 0.7492 (mpp80) REVERT: d 391 GLU cc_start: 0.7109 (tt0) cc_final: 0.6705 (tt0) REVERT: d 406 LYS cc_start: 0.8271 (ttpt) cc_final: 0.7805 (ptpt) REVERT: d 448 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7355 (mt-10) REVERT: d 469 LEU cc_start: 0.7515 (OUTLIER) cc_final: 0.7288 (mt) REVERT: d 485 ARG cc_start: 0.7426 (ptt90) cc_final: 0.6915 (tmm-80) REVERT: d 516 LYS cc_start: 0.8167 (ttpt) cc_final: 0.7538 (ttmm) REVERT: D 13 ASN cc_start: 0.6304 (p0) cc_final: 0.5278 (p0) REVERT: D 15 GLU cc_start: 0.7204 (mt-10) cc_final: 0.6981 (mm-30) REVERT: D 30 SER cc_start: 0.8303 (m) cc_final: 0.7957 (p) REVERT: D 66 LYS cc_start: 0.7831 (tttt) cc_final: 0.7338 (mtmt) REVERT: D 140 HIS cc_start: 0.6739 (OUTLIER) cc_final: 0.6111 (t-90) REVERT: D 231 LYS cc_start: 0.8021 (mttt) cc_final: 0.7339 (ttpp) REVERT: D 245 LYS cc_start: 0.8220 (tttt) cc_final: 0.7727 (tmtt) REVERT: D 258 ARG cc_start: 0.7502 (ptp-110) cc_final: 0.7096 (ptp90) REVERT: D 261 ASP cc_start: 0.6756 (m-30) cc_final: 0.6268 (m-30) REVERT: D 266 GLU cc_start: 0.7269 (mm-30) cc_final: 0.6930 (mt-10) REVERT: D 279 LYS cc_start: 0.7955 (mmmm) cc_final: 0.7542 (mmtt) REVERT: D 307 LYS cc_start: 0.8342 (mttt) cc_final: 0.8021 (mmmm) REVERT: D 322 GLU cc_start: 0.7303 (tt0) cc_final: 0.6979 (pm20) REVERT: D 331 LYS cc_start: 0.8144 (mttt) cc_final: 0.7371 (mmpt) REVERT: D 351 GLU cc_start: 0.7785 (tt0) cc_final: 0.7404 (tt0) REVERT: D 418 GLU cc_start: 0.7119 (mp0) cc_final: 0.6742 (mm-30) REVERT: D 427 LYS cc_start: 0.8046 (tttt) cc_final: 0.7807 (ttmm) REVERT: D 448 GLU cc_start: 0.7134 (pt0) cc_final: 0.6863 (mt-10) REVERT: D 464 LYS cc_start: 0.8369 (mttt) cc_final: 0.8152 (tmtt) REVERT: D 472 LYS cc_start: 0.8077 (mmtt) cc_final: 0.7693 (mtmt) REVERT: D 493 TYR cc_start: 0.8040 (t80) cc_final: 0.7834 (t80) REVERT: D 516 LYS cc_start: 0.7889 (tttp) cc_final: 0.7447 (ttmt) REVERT: e 34 ASP cc_start: 0.6543 (t0) cc_final: 0.6018 (t0) REVERT: e 38 LYS cc_start: 0.7659 (ptpt) cc_final: 0.7181 (mttt) REVERT: e 39 LYS cc_start: 0.8023 (mttt) cc_final: 0.7299 (mptt) REVERT: e 145 LYS cc_start: 0.8075 (mttt) cc_final: 0.7674 (mtmm) REVERT: e 151 ASP cc_start: 0.7106 (m-30) cc_final: 0.6545 (m-30) REVERT: e 155 LYS cc_start: 0.7707 (OUTLIER) cc_final: 0.7249 (mttt) REVERT: e 225 LYS cc_start: 0.7887 (tppt) cc_final: 0.7152 (mmtp) REVERT: e 261 LYS cc_start: 0.7404 (pmmt) cc_final: 0.6984 (pmtt) REVERT: e 268 LYS cc_start: 0.7311 (mmtt) cc_final: 0.6510 (mttt) REVERT: e 286 LYS cc_start: 0.7508 (mttp) cc_final: 0.7130 (mttp) REVERT: e 293 GLU cc_start: 0.7165 (tt0) cc_final: 0.6921 (mt-10) REVERT: e 297 LYS cc_start: 0.7083 (tttt) cc_final: 0.6848 (mtmt) REVERT: e 299 GLN cc_start: 0.6942 (OUTLIER) cc_final: 0.6591 (mm-40) REVERT: e 302 GLU cc_start: 0.5852 (OUTLIER) cc_final: 0.5637 (pm20) REVERT: e 307 LYS cc_start: 0.7256 (mmmm) cc_final: 0.6838 (mptt) REVERT: e 339 ASP cc_start: 0.7907 (OUTLIER) cc_final: 0.7667 (t0) REVERT: e 350 GLU cc_start: 0.7259 (mm-30) cc_final: 0.6794 (mp0) REVERT: e 367 GLN cc_start: 0.7900 (OUTLIER) cc_final: 0.7417 (mt0) REVERT: e 402 LYS cc_start: 0.8327 (mttt) cc_final: 0.8058 (mptt) REVERT: e 404 VAL cc_start: 0.9012 (t) cc_final: 0.8707 (p) REVERT: e 535 LYS cc_start: 0.7836 (OUTLIER) cc_final: 0.7510 (ttpp) REVERT: E 25 MET cc_start: 0.4433 (tmm) cc_final: 0.3957 (mtp) REVERT: E 39 LYS cc_start: 0.7830 (mttm) cc_final: 0.7242 (mmmt) REVERT: E 41 GLN cc_start: 0.7916 (mt0) cc_final: 0.7483 (mt0) REVERT: E 62 LYS cc_start: 0.7797 (mttt) cc_final: 0.7292 (mtmm) REVERT: E 80 GLU cc_start: 0.7799 (mp0) cc_final: 0.7463 (pp20) REVERT: E 151 ASP cc_start: 0.6836 (m-30) cc_final: 0.6362 (m-30) REVERT: E 185 LYS cc_start: 0.7657 (mmmm) cc_final: 0.7231 (mmmt) REVERT: E 222 ASP cc_start: 0.7929 (OUTLIER) cc_final: 0.7426 (t0) REVERT: E 225 LYS cc_start: 0.7950 (mmmt) cc_final: 0.7710 (mmpt) REVERT: E 240 ILE cc_start: 0.7198 (OUTLIER) cc_final: 0.6875 (pp) REVERT: E 269 LEU cc_start: 0.7843 (tt) cc_final: 0.7522 (pp) REVERT: E 280 LYS cc_start: 0.8515 (pttp) cc_final: 0.8196 (ptpt) REVERT: E 284 LYS cc_start: 0.7767 (ptmt) cc_final: 0.7245 (ptmm) REVERT: E 302 GLU cc_start: 0.7666 (OUTLIER) cc_final: 0.7091 (tp30) REVERT: E 312 ASP cc_start: 0.6989 (m-30) cc_final: 0.6642 (m-30) REVERT: E 319 ASP cc_start: 0.7506 (m-30) cc_final: 0.6781 (t0) REVERT: E 415 ILE cc_start: 0.7575 (OUTLIER) cc_final: 0.7343 (mt) REVERT: E 447 GLU cc_start: 0.7421 (mp0) cc_final: 0.7146 (mp0) REVERT: E 474 GLN cc_start: 0.8027 (mm-40) cc_final: 0.7814 (mm-40) REVERT: E 497 THR cc_start: 0.8296 (m) cc_final: 0.8027 (p) REVERT: E 515 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8636 (mm) REVERT: E 547 MET cc_start: 0.8177 (ttp) cc_final: 0.7920 (ttm) REVERT: E 553 ASN cc_start: 0.8313 (m-40) cc_final: 0.8104 (m-40) REVERT: g 18 ARG cc_start: 0.7320 (tpp80) cc_final: 0.6550 (mmt90) REVERT: g 29 LYS cc_start: 0.6930 (mtpt) cc_final: 0.6588 (mmtt) REVERT: g 44 MET cc_start: 0.8584 (mmp) cc_final: 0.8202 (mmm) REVERT: g 47 MET cc_start: 0.8232 (ttm) cc_final: 0.7559 (mtp) REVERT: g 69 ASP cc_start: 0.7476 (t70) cc_final: 0.7264 (t70) REVERT: g 102 GLU cc_start: 0.7086 (tp30) cc_final: 0.6401 (tp30) REVERT: g 113 GLU cc_start: 0.8140 (tt0) cc_final: 0.7636 (mp0) REVERT: g 115 ASN cc_start: 0.7981 (t0) cc_final: 0.7425 (t0) REVERT: g 123 GLN cc_start: 0.6819 (mt0) cc_final: 0.6588 (mm110) REVERT: g 137 LYS cc_start: 0.8197 (tttt) cc_final: 0.7884 (ttpt) REVERT: g 141 LYS cc_start: 0.8531 (pptt) cc_final: 0.8138 (pptt) REVERT: g 207 GLU cc_start: 0.7652 (OUTLIER) cc_final: 0.6922 (mm-30) REVERT: g 208 LYS cc_start: 0.8616 (mtmm) cc_final: 0.7923 (mtmm) REVERT: g 221 LYS cc_start: 0.7797 (mppt) cc_final: 0.7076 (mmmm) REVERT: g 227 LYS cc_start: 0.7764 (OUTLIER) cc_final: 0.7422 (mtpp) REVERT: g 234 MET cc_start: 0.8410 (mtt) cc_final: 0.7999 (mtt) REVERT: g 236 ARG cc_start: 0.7858 (mmt90) cc_final: 0.7058 (mtm110) REVERT: g 251 GLU cc_start: 0.7413 (mt-10) cc_final: 0.6953 (mt-10) REVERT: g 260 ASN cc_start: 0.7514 (m-40) cc_final: 0.6983 (t0) REVERT: g 261 ILE cc_start: 0.8176 (mt) cc_final: 0.7927 (mm) REVERT: g 265 LYS cc_start: 0.8343 (mttt) cc_final: 0.7924 (mmtt) REVERT: g 299 LYS cc_start: 0.7739 (mmtt) cc_final: 0.7168 (mppt) REVERT: g 356 LYS cc_start: 0.7417 (tttt) cc_final: 0.7038 (pttp) REVERT: g 358 GLU cc_start: 0.7255 (tt0) cc_final: 0.6963 (tt0) REVERT: g 458 ASP cc_start: 0.6971 (m-30) cc_final: 0.6243 (t0) REVERT: g 550 LYS cc_start: 0.7615 (mmtt) cc_final: 0.7244 (mmtt) REVERT: g 566 LYS cc_start: 0.7904 (mmmt) cc_final: 0.7403 (mmtt) REVERT: g 575 GLU cc_start: 0.7418 (mm-30) cc_final: 0.7156 (mm-30) REVERT: G 60 ASP cc_start: 0.7188 (t0) cc_final: 0.6920 (t70) REVERT: G 127 LYS cc_start: 0.7912 (mttt) cc_final: 0.7390 (mppt) REVERT: G 202 ARG cc_start: 0.7465 (OUTLIER) cc_final: 0.7168 (ptp-170) REVERT: G 266 GLU cc_start: 0.7838 (pm20) cc_final: 0.7409 (pt0) REVERT: G 285 GLU cc_start: 0.7104 (mt-10) cc_final: 0.6698 (mp0) REVERT: G 291 ARG cc_start: 0.7631 (mtm110) cc_final: 0.7313 (ptp-110) REVERT: G 299 LYS cc_start: 0.7756 (mmtm) cc_final: 0.7301 (mmmm) REVERT: G 335 THR cc_start: 0.7729 (m) cc_final: 0.7224 (p) REVERT: G 358 GLU cc_start: 0.7477 (mt-10) cc_final: 0.6954 (mm-30) REVERT: G 359 MET cc_start: 0.7509 (OUTLIER) cc_final: 0.7304 (OUTLIER) REVERT: G 435 LYS cc_start: 0.7644 (mttt) cc_final: 0.6858 (mmmt) REVERT: G 445 SER cc_start: 0.7507 (p) cc_final: 0.7266 (p) REVERT: G 486 LYS cc_start: 0.7476 (mmtt) cc_final: 0.7164 (mmmm) REVERT: G 499 GLN cc_start: 0.7886 (pt0) cc_final: 0.7470 (pp30) REVERT: h 1 MET cc_start: 0.5716 (mmm) cc_final: 0.5483 (mmm) REVERT: h 10 ILE cc_start: 0.7401 (OUTLIER) cc_final: 0.6864 (tp) REVERT: h 14 LYS cc_start: 0.7399 (tttt) cc_final: 0.6949 (tttm) REVERT: h 28 SER cc_start: 0.7624 (m) cc_final: 0.7267 (p) REVERT: h 59 LYS cc_start: 0.7544 (tppp) cc_final: 0.6977 (tppt) REVERT: h 71 LYS cc_start: 0.8157 (mmmt) cc_final: 0.7807 (ptmm) REVERT: h 107 GLU cc_start: 0.7195 (tp30) cc_final: 0.6617 (tp30) REVERT: h 110 LYS cc_start: 0.7593 (tttt) cc_final: 0.7181 (ttpp) REVERT: h 127 LYS cc_start: 0.8019 (ttpp) cc_final: 0.7708 (ttmm) REVERT: h 156 GLU cc_start: 0.7948 (OUTLIER) cc_final: 0.7450 (mp0) REVERT: h 166 MET cc_start: 0.7910 (mmt) cc_final: 0.7646 (mmt) REVERT: h 170 LEU cc_start: 0.8542 (mt) cc_final: 0.8295 (mt) REVERT: h 180 LYS cc_start: 0.7691 (ttpt) cc_final: 0.7484 (ttpp) REVERT: h 190 ASP cc_start: 0.7161 (OUTLIER) cc_final: 0.6778 (p0) REVERT: h 197 LYS cc_start: 0.8097 (mtpt) cc_final: 0.7768 (mptt) REVERT: h 240 LYS cc_start: 0.7517 (mmtt) cc_final: 0.6986 (mmmt) REVERT: h 280 GLU cc_start: 0.7188 (tt0) cc_final: 0.6588 (tm-30) REVERT: h 372 LYS cc_start: 0.7880 (OUTLIER) cc_final: 0.7211 (mmpt) REVERT: h 388 GLU cc_start: 0.7105 (tp30) cc_final: 0.6879 (mm-30) REVERT: h 398 MET cc_start: 0.7822 (mmm) cc_final: 0.7494 (mmp) REVERT: h 406 ASN cc_start: 0.7629 (OUTLIER) cc_final: 0.7135 (m-40) REVERT: h 407 LYS cc_start: 0.8560 (mttt) cc_final: 0.8200 (mmtm) REVERT: h 467 LYS cc_start: 0.8025 (ttpp) cc_final: 0.7578 (mmmt) REVERT: h 479 TYR cc_start: 0.8262 (OUTLIER) cc_final: 0.6355 (t80) REVERT: h 496 VAL cc_start: 0.8040 (OUTLIER) cc_final: 0.7791 (m) REVERT: H 65 ASP cc_start: 0.7607 (m-30) cc_final: 0.7196 (t70) REVERT: H 110 LYS cc_start: 0.6735 (tttt) cc_final: 0.6454 (ttpp) REVERT: H 197 LYS cc_start: 0.7727 (mttt) cc_final: 0.7305 (mppt) REVERT: H 210 GLU cc_start: 0.6384 (pp20) cc_final: 0.5995 (pp20) REVERT: H 211 GLU cc_start: 0.7337 (mm-30) cc_final: 0.6941 (mm-30) REVERT: H 240 LYS cc_start: 0.7854 (mttt) cc_final: 0.7271 (mtpp) REVERT: H 263 HIS cc_start: 0.7164 (m90) cc_final: 0.6864 (m-70) REVERT: H 283 ARG cc_start: 0.7507 (OUTLIER) cc_final: 0.6843 (mtp180) REVERT: H 383 GLU cc_start: 0.7251 (tp30) cc_final: 0.6891 (tp30) REVERT: H 398 MET cc_start: 0.8094 (mmm) cc_final: 0.7753 (mmp) REVERT: H 407 LYS cc_start: 0.8074 (mttt) cc_final: 0.7522 (pttt) REVERT: H 408 LEU cc_start: 0.7880 (mt) cc_final: 0.7646 (mm) REVERT: H 422 LYS cc_start: 0.7482 (tttm) cc_final: 0.7082 (tppt) REVERT: H 444 LYS cc_start: 0.7995 (pttp) cc_final: 0.7779 (pttp) REVERT: H 467 LYS cc_start: 0.8262 (mttt) cc_final: 0.7899 (mppt) REVERT: H 478 TRP cc_start: 0.5055 (m100) cc_final: 0.4725 (m100) REVERT: H 479 TYR cc_start: 0.8167 (OUTLIER) cc_final: 0.7357 (t80) REVERT: H 498 GLU cc_start: 0.7581 (tt0) cc_final: 0.7082 (tt0) REVERT: H 521 ASP cc_start: 0.8395 (p0) cc_final: 0.7973 (p0) REVERT: q 10 ASN cc_start: 0.7901 (m110) cc_final: 0.7530 (m110) REVERT: q 61 LYS cc_start: 0.7917 (tttt) cc_final: 0.7442 (ttmt) REVERT: q 73 ARG cc_start: 0.7804 (mtp-110) cc_final: 0.7476 (mtm110) REVERT: q 90 GLU cc_start: 0.6948 (mm-30) cc_final: 0.6517 (mm-30) REVERT: q 95 ASP cc_start: 0.7367 (m-30) cc_final: 0.7114 (m-30) REVERT: q 116 LYS cc_start: 0.7749 (tttt) cc_final: 0.7346 (tttp) REVERT: q 140 LYS cc_start: 0.7424 (mttt) cc_final: 0.6806 (mmtm) REVERT: q 143 ASP cc_start: 0.7985 (m-30) cc_final: 0.7656 (m-30) REVERT: q 153 LYS cc_start: 0.8239 (mtmt) cc_final: 0.7322 (mmpt) REVERT: q 156 LYS cc_start: 0.7156 (OUTLIER) cc_final: 0.6733 (tttt) REVERT: q 246 LYS cc_start: 0.7725 (mttt) cc_final: 0.6946 (mppt) REVERT: q 271 GLN cc_start: 0.7481 (tm-30) cc_final: 0.6573 (tp-100) REVERT: q 275 ASP cc_start: 0.7275 (m-30) cc_final: 0.6723 (m-30) REVERT: q 278 LYS cc_start: 0.7846 (mmtm) cc_final: 0.7278 (mmtm) REVERT: q 281 GLU cc_start: 0.7227 (mm-30) cc_final: 0.7004 (mt-10) REVERT: q 282 LYS cc_start: 0.7539 (mttt) cc_final: 0.7314 (mptt) REVERT: q 283 GLN cc_start: 0.7290 (tm-30) cc_final: 0.6831 (tm130) REVERT: q 287 MET cc_start: 0.7515 (ptp) cc_final: 0.7226 (ptp) REVERT: q 315 ARG cc_start: 0.7628 (ptm160) cc_final: 0.7231 (ptp-170) REVERT: q 339 THR cc_start: 0.8697 (m) cc_final: 0.8289 (p) REVERT: q 354 LEU cc_start: 0.8523 (mp) cc_final: 0.8151 (mm) REVERT: q 363 ILE cc_start: 0.7675 (OUTLIER) cc_final: 0.7352 (mm) REVERT: q 409 LYS cc_start: 0.8292 (tttt) cc_final: 0.7630 (tptt) REVERT: q 457 GLU cc_start: 0.7292 (mt-10) cc_final: 0.6923 (mt-10) REVERT: q 495 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.8160 (tp) REVERT: q 542 ASP cc_start: 0.7513 (m-30) cc_final: 0.7293 (m-30) REVERT: q 543 GLN cc_start: 0.8497 (tt0) cc_final: 0.8052 (tt0) REVERT: q 548 LYS cc_start: 0.7865 (tttt) cc_final: 0.7014 (ttpp) REVERT: Q 4 ARG cc_start: 0.7254 (mtm110) cc_final: 0.6918 (ttm-80) REVERT: Q 30 LYS cc_start: 0.7805 (mttt) cc_final: 0.7486 (mtmp) REVERT: Q 41 MET cc_start: 0.7941 (ttp) cc_final: 0.7685 (ttp) REVERT: Q 46 MET cc_start: 0.8619 (OUTLIER) cc_final: 0.6976 (tpt) REVERT: Q 61 LYS cc_start: 0.7496 (tttt) cc_final: 0.6986 (tttt) REVERT: Q 90 GLU cc_start: 0.7701 (tp30) cc_final: 0.7377 (tp30) REVERT: Q 93 LYS cc_start: 0.7833 (tttp) cc_final: 0.7631 (ttmm) REVERT: Q 102 LEU cc_start: 0.7949 (tp) cc_final: 0.7546 (tm) REVERT: Q 126 GLU cc_start: 0.7209 (OUTLIER) cc_final: 0.7001 (mm-30) REVERT: Q 140 LYS cc_start: 0.7964 (mttt) cc_final: 0.7530 (mmtt) REVERT: Q 158 GLU cc_start: 0.7330 (OUTLIER) cc_final: 0.7030 (mp0) REVERT: Q 161 LYS cc_start: 0.8243 (pttt) cc_final: 0.7992 (pttt) REVERT: Q 164 LYS cc_start: 0.7678 (ttpp) cc_final: 0.7345 (ttpp) REVERT: Q 246 LYS cc_start: 0.7629 (mttt) cc_final: 0.7073 (mppt) REVERT: Q 255 ASP cc_start: 0.7516 (t0) cc_final: 0.7096 (p0) REVERT: Q 271 GLN cc_start: 0.8027 (mm-40) cc_final: 0.7799 (tp-100) REVERT: Q 283 GLN cc_start: 0.7472 (mt0) cc_final: 0.7035 (tt0) REVERT: Q 299 ILE cc_start: 0.7953 (mt) cc_final: 0.7564 (mp) REVERT: Q 315 ARG cc_start: 0.7783 (OUTLIER) cc_final: 0.6812 (mpt-90) REVERT: Q 359 LYS cc_start: 0.7054 (mttt) cc_final: 0.6677 (mttp) REVERT: Q 362 GLU cc_start: 0.7107 (tt0) cc_final: 0.6664 (tt0) REVERT: Q 371 PHE cc_start: 0.8197 (OUTLIER) cc_final: 0.7829 (m-80) REVERT: Q 380 ARG cc_start: 0.7289 (OUTLIER) cc_final: 0.6420 (ptp-110) REVERT: Q 398 GLU cc_start: 0.6618 (tt0) cc_final: 0.6191 (tm-30) REVERT: Q 409 LYS cc_start: 0.7733 (OUTLIER) cc_final: 0.7354 (tptp) REVERT: Q 447 LEU cc_start: 0.8295 (mt) cc_final: 0.8079 (mt) REVERT: Q 475 LEU cc_start: 0.8109 (tp) cc_final: 0.7824 (mm) REVERT: Q 477 ASN cc_start: 0.7968 (t0) cc_final: 0.7469 (m-40) REVERT: Q 542 ASP cc_start: 0.7122 (m-30) cc_final: 0.6912 (t0) REVERT: z 9 LYS cc_start: 0.8180 (mttt) cc_final: 0.7878 (mmmm) REVERT: z 20 LYS cc_start: 0.7739 (OUTLIER) cc_final: 0.7064 (ttpp) REVERT: z 60 LYS cc_start: 0.8240 (tptp) cc_final: 0.7666 (tppt) REVERT: z 127 LYS cc_start: 0.7735 (OUTLIER) cc_final: 0.7463 (mtpt) REVERT: z 128 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7896 (mm-30) REVERT: z 176 ASP cc_start: 0.6423 (m-30) cc_final: 0.6026 (m-30) REVERT: z 199 MET cc_start: 0.7389 (ptp) cc_final: 0.6771 (ppp) REVERT: z 237 ASN cc_start: 0.8637 (t0) cc_final: 0.8138 (t0) REVERT: z 275 LYS cc_start: 0.7773 (tppt) cc_final: 0.7509 (mmpt) REVERT: z 283 GLU cc_start: 0.7596 (tm-30) cc_final: 0.7247 (mt-10) REVERT: z 298 GLN cc_start: 0.7256 (tt0) cc_final: 0.6795 (mt0) REVERT: z 311 LYS cc_start: 0.7732 (mmmt) cc_final: 0.7458 (mmtt) REVERT: z 319 ARG cc_start: 0.7563 (mmm160) cc_final: 0.7202 (mpt-90) REVERT: z 321 LYS cc_start: 0.8008 (mttt) cc_final: 0.7316 (mtpp) REVERT: z 322 ARG cc_start: 0.7489 (tpm170) cc_final: 0.7288 (ttp-110) REVERT: z 329 GLN cc_start: 0.7796 (OUTLIER) cc_final: 0.6345 (mp10) REVERT: z 374 LYS cc_start: 0.8179 (mmtt) cc_final: 0.7697 (mmpt) REVERT: z 381 LYS cc_start: 0.7577 (mttm) cc_final: 0.7216 (mttt) REVERT: z 385 HIS cc_start: 0.8044 (OUTLIER) cc_final: 0.7819 (t-90) REVERT: z 408 ASP cc_start: 0.7624 (OUTLIER) cc_final: 0.7110 (p0) REVERT: z 412 ILE cc_start: 0.8453 (OUTLIER) cc_final: 0.8232 (pt) REVERT: z 445 GLU cc_start: 0.6959 (tt0) cc_final: 0.6611 (tp30) REVERT: z 456 LYS cc_start: 0.7511 (mttt) cc_final: 0.7188 (mtpp) REVERT: z 465 ASP cc_start: 0.7284 (OUTLIER) cc_final: 0.6694 (t0) REVERT: z 531 ASP cc_start: 0.7893 (p0) cc_final: 0.7395 (p0) REVERT: z 533 LEU cc_start: 0.8059 (OUTLIER) cc_final: 0.7774 (mp) REVERT: z 534 LEU cc_start: 0.8311 (OUTLIER) cc_final: 0.7895 (mt) REVERT: Z 11 GLU cc_start: 0.7735 (mt-10) cc_final: 0.7275 (mt-10) REVERT: Z 16 ASP cc_start: 0.6994 (m-30) cc_final: 0.6784 (m-30) REVERT: Z 40 LYS cc_start: 0.8828 (mmmm) cc_final: 0.8621 (mptt) REVERT: Z 44 LYS cc_start: 0.8177 (mtmm) cc_final: 0.7489 (mptp) REVERT: Z 67 GLN cc_start: 0.8122 (mm-40) cc_final: 0.7910 (mm110) REVERT: Z 100 GLU cc_start: 0.7378 (tp30) cc_final: 0.6710 (tp30) REVERT: Z 103 ARG cc_start: 0.7904 (OUTLIER) cc_final: 0.7200 (ptp90) REVERT: Z 120 ASP cc_start: 0.7452 (m-30) cc_final: 0.6865 (m-30) REVERT: Z 131 LYS cc_start: 0.7931 (mttt) cc_final: 0.7590 (mtpp) REVERT: Z 176 ASP cc_start: 0.7236 (m-30) cc_final: 0.6828 (m-30) REVERT: Z 195 GLU cc_start: 0.7860 (pt0) cc_final: 0.7542 (pp20) REVERT: Z 197 MET cc_start: 0.7089 (OUTLIER) cc_final: 0.6738 (ttm) REVERT: Z 232 TYR cc_start: 0.7594 (m-80) cc_final: 0.7161 (m-80) REVERT: Z 260 ASP cc_start: 0.7664 (m-30) cc_final: 0.6987 (m-30) REVERT: Z 275 LYS cc_start: 0.7360 (mmmt) cc_final: 0.6895 (ttpp) REVERT: Z 276 LYS cc_start: 0.7801 (mmtt) cc_final: 0.7418 (mmmt) REVERT: Z 337 GLN cc_start: 0.7772 (tp40) cc_final: 0.7364 (mm110) REVERT: Z 381 LYS cc_start: 0.7760 (mttt) cc_final: 0.7267 (mmtt) REVERT: Z 396 ARG cc_start: 0.6944 (ttt180) cc_final: 0.6602 (ttp-110) REVERT: Z 439 LYS cc_start: 0.7709 (mppt) cc_final: 0.7250 (tttt) REVERT: Z 441 LYS cc_start: 0.7676 (ttpp) cc_final: 0.7086 (mtmt) REVERT: Z 533 LEU cc_start: 0.8032 (OUTLIER) cc_final: 0.7758 (tp) outliers start: 323 outliers final: 146 residues processed: 1710 average time/residue: 1.4548 time to fit residues: 3239.2411 Evaluate side-chains 1676 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 1467 time to evaluate : 5.653 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 201 LYS Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 340 SER 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 402 LEU Chi-restraints excluded: chain a residue 502 LEU Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain A residue 89 GLN Chi-restraints excluded: chain A residue 114 GLU Chi-restraints excluded: chain A residue 174 ASP Chi-restraints excluded: chain A residue 216 SER Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 360 GLU Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 527 SER Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 20 LEU Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 206 SER Chi-restraints excluded: chain b residue 213 ILE Chi-restraints excluded: chain b residue 266 ARG Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain b residue 328 THR Chi-restraints excluded: chain b residue 381 GLU Chi-restraints excluded: chain b residue 461 SER Chi-restraints excluded: chain B residue 4 GLN Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 57 THR Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 194 GLN Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 282 ASN Chi-restraints excluded: chain B residue 311 PHE Chi-restraints excluded: chain B residue 421 ASN Chi-restraints excluded: chain B residue 518 ARG Chi-restraints excluded: chain d residue 26 ILE Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain d residue 162 ILE Chi-restraints excluded: chain d residue 231 LYS Chi-restraints excluded: chain d residue 256 ASP Chi-restraints excluded: chain d residue 264 LEU Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 360 ILE Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 404 LEU Chi-restraints excluded: chain d residue 469 LEU Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 527 SER Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 168 SER Chi-restraints excluded: chain D residue 227 THR Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 478 LEU Chi-restraints excluded: chain e residue 155 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 195 LYS Chi-restraints excluded: chain e residue 220 ASP Chi-restraints excluded: chain e residue 250 SER Chi-restraints excluded: chain e residue 272 LEU Chi-restraints excluded: chain e residue 299 GLN Chi-restraints excluded: chain e residue 300 THR Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 339 ASP Chi-restraints excluded: chain e residue 367 GLN Chi-restraints excluded: chain e residue 368 ASP Chi-restraints excluded: chain e residue 380 ILE Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 528 VAL Chi-restraints excluded: chain e residue 535 LYS Chi-restraints excluded: chain E residue 34 ASP Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 173 ASP Chi-restraints excluded: chain E residue 181 LEU Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 230 VAL Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 302 GLU Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 380 ILE Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 509 ASN Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 23 SER Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 207 GLU Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 227 LYS Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 310 LEU 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 587 VAL Chi-restraints excluded: chain G residue 111 LEU Chi-restraints excluded: chain G residue 202 ARG Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 359 MET Chi-restraints excluded: chain G residue 507 ASP Chi-restraints excluded: chain G residue 576 SER Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 156 GLU Chi-restraints excluded: chain h residue 190 ASP Chi-restraints excluded: chain h residue 213 LEU Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 372 LYS Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 383 GLU Chi-restraints excluded: chain h residue 399 ILE Chi-restraints excluded: chain h residue 406 ASN Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 422 LYS Chi-restraints excluded: chain h residue 423 CYS 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 496 VAL Chi-restraints excluded: chain h residue 525 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 179 VAL Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 283 ARG Chi-restraints excluded: chain H residue 309 ASP Chi-restraints excluded: chain H residue 319 SER Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 390 GLU Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 170 LYS Chi-restraints excluded: chain q residue 218 SER Chi-restraints excluded: chain q residue 229 ASN Chi-restraints excluded: chain q residue 265 VAL Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 495 LEU Chi-restraints excluded: chain q residue 510 LYS Chi-restraints excluded: chain q residue 521 LEU Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 100 THR Chi-restraints excluded: chain Q residue 126 GLU Chi-restraints excluded: chain Q residue 158 GLU Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 206 SER Chi-restraints excluded: chain Q residue 218 SER Chi-restraints excluded: chain Q residue 315 ARG Chi-restraints excluded: chain Q residue 321 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 371 PHE Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 409 LYS Chi-restraints excluded: chain Q residue 426 THR Chi-restraints excluded: chain Q residue 495 LEU Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain z residue 127 LYS Chi-restraints excluded: chain z residue 162 VAL Chi-restraints excluded: chain z residue 165 ASP Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 339 SER Chi-restraints excluded: chain z residue 344 SER Chi-restraints excluded: chain z residue 379 LEU Chi-restraints excluded: chain z residue 385 HIS Chi-restraints excluded: chain z residue 397 ASP Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 412 ILE Chi-restraints excluded: chain z residue 465 ASP Chi-restraints excluded: chain z residue 533 LEU Chi-restraints excluded: chain z residue 534 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 45 MET Chi-restraints excluded: chain Z residue 103 ARG Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 197 MET Chi-restraints excluded: chain Z residue 240 LEU Chi-restraints excluded: chain Z residue 257 ASP Chi-restraints excluded: chain Z residue 311 LYS Chi-restraints excluded: chain Z residue 328 LEU Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 533 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 739 optimal weight: 5.9990 chunk 778 optimal weight: 0.2980 chunk 710 optimal weight: 3.9990 chunk 757 optimal weight: 0.0770 chunk 455 optimal weight: 0.0010 chunk 329 optimal weight: 10.0000 chunk 594 optimal weight: 2.9990 chunk 232 optimal weight: 5.9990 chunk 684 optimal weight: 6.9990 chunk 716 optimal weight: 1.9990 chunk 754 optimal weight: 0.0010 overall best weight: 0.4752 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 261 GLN b 9 GLN b 168 GLN b 421 ASN B 220 ASN ** B 351 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 62 HIS ** d 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 298 ASN ** d 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 13 ASN E 197 HIS E 303 GLN ** E 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 274 GLN ** g 530 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 567 GLN ** G 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 530 GLN ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 268 GLN ** q 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 129 GLN ** Q 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 391 GLN Q 472 ASN Q 529 ASN z 526 ASN Z 69 GLN Z 201 HIS Z 217 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7258 moved from start: 0.7474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.058 66226 Z= 0.158 Angle : 0.583 10.666 89403 Z= 0.278 Chirality : 0.042 0.296 10679 Planarity : 0.003 0.051 11436 Dihedral : 6.884 163.549 9158 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 11.09 Ramachandran Plot: Outliers : 0.19 % Allowed : 3.24 % Favored : 96.57 % Rotamer: Outliers : 3.73 % Allowed : 26.77 % Favored : 69.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % 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: 0.23 (0.09), residues: 8456 helix: 0.85 (0.08), residues: 4124 sheet: 0.24 (0.16), residues: 1083 loop : -0.70 (0.11), residues: 3249 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP g 500 HIS 0.008 0.001 HIS E 197 PHE 0.013 0.001 PHE z 364 TYR 0.020 0.001 TYR D 166 ARG 0.013 0.000 ARG b 14 *********************** REFINEMENT MACRO_CYCLE 9 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 1780 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 268 poor density : 1512 time to evaluate : 5.725 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 18 GLU cc_start: 0.7231 (tt0) cc_final: 0.6887 (pm20) REVERT: a 23 ASP cc_start: 0.6721 (m-30) cc_final: 0.6378 (t0) REVERT: a 81 LYS cc_start: 0.7317 (mttt) cc_final: 0.6660 (mmtm) REVERT: a 93 GLU cc_start: 0.7542 (tt0) cc_final: 0.7177 (tp30) REVERT: a 107 GLU cc_start: 0.7122 (tp30) cc_final: 0.6836 (tp30) REVERT: a 110 LYS cc_start: 0.7737 (tttt) cc_final: 0.7339 (ttpp) REVERT: a 161 LYS cc_start: 0.7193 (mttt) cc_final: 0.6937 (mtmm) REVERT: a 188 LYS cc_start: 0.8526 (ptmm) cc_final: 0.8210 (ptmm) REVERT: a 197 LYS cc_start: 0.7788 (tppt) cc_final: 0.7460 (mptt) REVERT: a 211 LYS cc_start: 0.7237 (mttt) cc_final: 0.6910 (mttm) REVERT: a 235 LYS cc_start: 0.7566 (mtpt) cc_final: 0.7351 (tppt) REVERT: a 241 ASN cc_start: 0.8290 (m-40) cc_final: 0.8079 (m-40) REVERT: a 287 LYS cc_start: 0.7996 (mttm) cc_final: 0.7594 (mttp) REVERT: a 290 ASP cc_start: 0.7904 (p0) cc_final: 0.7301 (p0) REVERT: a 299 THR cc_start: 0.8462 (m) cc_final: 0.8066 (p) REVERT: a 300 LYS cc_start: 0.7420 (mmtt) cc_final: 0.6888 (mmtm) REVERT: a 305 LEU cc_start: 0.8347 (tp) cc_final: 0.8023 (tt) REVERT: a 309 GLU cc_start: 0.7393 (mp0) cc_final: 0.6811 (mp0) REVERT: a 320 ARG cc_start: 0.7915 (mmm160) cc_final: 0.7631 (mmt180) REVERT: a 360 GLU cc_start: 0.7680 (tt0) cc_final: 0.7355 (tt0) REVERT: a 375 LYS cc_start: 0.7725 (OUTLIER) cc_final: 0.7072 (mtmt) REVERT: a 476 LYS cc_start: 0.8475 (mmmm) cc_final: 0.7990 (ttmm) REVERT: a 494 ARG cc_start: 0.5189 (ttp80) cc_final: 0.4877 (tmm160) REVERT: a 508 LYS cc_start: 0.7922 (pttp) cc_final: 0.7419 (ptmm) REVERT: A 41 LYS cc_start: 0.7861 (mttt) cc_final: 0.7338 (mtpt) REVERT: A 51 LYS cc_start: 0.8056 (mtpt) cc_final: 0.7323 (mttp) REVERT: A 81 LYS cc_start: 0.6932 (mttt) cc_final: 0.5868 (mttm) REVERT: A 85 GLU cc_start: 0.7367 (mp0) cc_final: 0.6622 (mp0) REVERT: A 89 GLN cc_start: 0.7933 (tm-30) cc_final: 0.7509 (tp40) REVERT: A 114 GLU cc_start: 0.7212 (OUTLIER) cc_final: 0.6734 (mp0) REVERT: A 119 LYS cc_start: 0.8466 (mmtt) cc_final: 0.7970 (mmtt) REVERT: A 188 LYS cc_start: 0.8176 (tttt) cc_final: 0.7693 (tmmt) REVERT: A 197 LYS cc_start: 0.8039 (ttpt) cc_final: 0.7725 (pttm) REVERT: A 201 LYS cc_start: 0.6843 (mttt) cc_final: 0.6357 (mtmm) REVERT: A 211 LYS cc_start: 0.8029 (mttp) cc_final: 0.7708 (mttp) REVERT: A 215 GLU cc_start: 0.7899 (pt0) cc_final: 0.7629 (pm20) REVERT: A 235 LYS cc_start: 0.7737 (mttt) cc_final: 0.7353 (mmtm) REVERT: A 275 LYS cc_start: 0.7581 (ttmt) cc_final: 0.7316 (ttpp) REVERT: A 286 LYS cc_start: 0.6929 (tttm) cc_final: 0.6577 (tttt) REVERT: A 290 ASP cc_start: 0.7566 (m-30) cc_final: 0.7348 (m-30) REVERT: A 309 GLU cc_start: 0.7503 (mp0) cc_final: 0.7279 (mp0) REVERT: A 322 LYS cc_start: 0.7986 (mppt) cc_final: 0.7558 (mppt) REVERT: A 343 ASN cc_start: 0.7552 (t0) cc_final: 0.6850 (t0) REVERT: A 360 GLU cc_start: 0.8264 (pp20) cc_final: 0.8008 (pp20) REVERT: A 365 LYS cc_start: 0.8309 (ttpp) cc_final: 0.7988 (tttm) REVERT: A 369 ASP cc_start: 0.6949 (m-30) cc_final: 0.6689 (m-30) REVERT: A 396 ASP cc_start: 0.7406 (m-30) cc_final: 0.7106 (m-30) REVERT: A 397 GLU cc_start: 0.7102 (tt0) cc_final: 0.6827 (tp30) REVERT: A 412 THR cc_start: 0.7624 (m) cc_final: 0.7377 (m) REVERT: A 480 TYR cc_start: 0.8320 (m-80) cc_final: 0.7856 (m-80) REVERT: A 506 ARG cc_start: 0.7938 (mtp85) cc_final: 0.7702 (mtm110) REVERT: A 532 LEU cc_start: 0.7859 (tp) cc_final: 0.7639 (tp) REVERT: A 542 ASP cc_start: 0.7657 (t0) cc_final: 0.7305 (t0) REVERT: A 544 MET cc_start: 0.8141 (tmm) cc_final: 0.7873 (tmm) REVERT: b 13 GLU cc_start: 0.7261 (OUTLIER) cc_final: 0.6361 (mp0) REVERT: b 16 GLU cc_start: 0.7267 (tp30) cc_final: 0.6514 (tp30) REVERT: b 65 LYS cc_start: 0.7665 (mttt) cc_final: 0.7345 (mtpp) REVERT: b 79 ASN cc_start: 0.8120 (t0) cc_final: 0.7900 (t0) REVERT: b 99 SER cc_start: 0.8007 (t) cc_final: 0.7687 (m) REVERT: b 122 GLU cc_start: 0.6841 (mt-10) cc_final: 0.6603 (mm-30) REVERT: b 148 MET cc_start: 0.6865 (mtm) cc_final: 0.6383 (mtm) REVERT: b 152 ASP cc_start: 0.7276 (OUTLIER) cc_final: 0.6804 (m-30) REVERT: b 198 ILE cc_start: 0.8339 (mm) cc_final: 0.7770 (mm) REVERT: b 205 ASP cc_start: 0.7534 (m-30) cc_final: 0.7187 (m-30) REVERT: b 217 LYS cc_start: 0.8185 (ptmt) cc_final: 0.7672 (ptmt) REVERT: b 228 ASN cc_start: 0.8091 (m-40) cc_final: 0.7736 (m-40) REVERT: b 230 LYS cc_start: 0.6998 (mppt) cc_final: 0.6695 (mmmt) REVERT: b 251 LYS cc_start: 0.8030 (mmmm) cc_final: 0.7555 (mmmm) REVERT: b 265 GLU cc_start: 0.7447 (tm-30) cc_final: 0.7157 (tt0) REVERT: b 266 ARG cc_start: 0.6820 (OUTLIER) cc_final: 0.6185 (mtp180) REVERT: b 270 LYS cc_start: 0.7256 (tttt) cc_final: 0.6869 (ttmt) REVERT: b 275 LYS cc_start: 0.7782 (ttmm) cc_final: 0.7330 (ttmm) REVERT: b 295 GLU cc_start: 0.7678 (tt0) cc_final: 0.7249 (tt0) REVERT: b 355 LYS cc_start: 0.7826 (tttt) cc_final: 0.7160 (tptp) REVERT: b 363 GLU cc_start: 0.7784 (mm-30) cc_final: 0.7527 (mm-30) REVERT: b 373 THR cc_start: 0.7453 (p) cc_final: 0.7208 (m) REVERT: b 413 LYS cc_start: 0.7382 (tttm) cc_final: 0.7175 (tttp) REVERT: b 458 LYS cc_start: 0.7896 (mttt) cc_final: 0.7506 (mmtm) REVERT: b 476 ASN cc_start: 0.7868 (m-40) cc_final: 0.7486 (m110) REVERT: B 4 GLN cc_start: 0.7392 (OUTLIER) cc_final: 0.7041 (tm-30) REVERT: B 9 GLN cc_start: 0.8266 (mt0) cc_final: 0.7873 (mt0) REVERT: B 24 VAL cc_start: 0.7679 (t) cc_final: 0.7425 (m) REVERT: B 40 LYS cc_start: 0.8768 (mmtt) cc_final: 0.8083 (mmmm) REVERT: B 67 ILE cc_start: 0.7880 (pt) cc_final: 0.7644 (pp) REVERT: B 69 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7780 (mt) REVERT: B 75 LYS cc_start: 0.7396 (mmmm) cc_final: 0.6914 (mmtp) REVERT: B 82 LYS cc_start: 0.7328 (tttm) cc_final: 0.6808 (ttpt) REVERT: B 107 GLU cc_start: 0.7380 (tt0) cc_final: 0.7022 (tt0) REVERT: B 145 ASP cc_start: 0.6910 (t0) cc_final: 0.6297 (m-30) REVERT: B 146 LYS cc_start: 0.8562 (tppt) cc_final: 0.8120 (tptp) REVERT: B 148 MET cc_start: 0.7744 (mtp) cc_final: 0.7470 (mtp) REVERT: B 191 GLU cc_start: 0.7924 (mm-30) cc_final: 0.7669 (mm-30) REVERT: B 198 ILE cc_start: 0.7825 (mm) cc_final: 0.7605 (mt) REVERT: B 216 LYS cc_start: 0.7846 (mmtt) cc_final: 0.7634 (mmmt) REVERT: B 230 LYS cc_start: 0.7015 (mppt) cc_final: 0.6544 (mmpt) REVERT: B 239 ASP cc_start: 0.6981 (p0) cc_final: 0.6633 (p0) REVERT: B 263 LYS cc_start: 0.7299 (tttt) cc_final: 0.7010 (tmtt) REVERT: B 270 LYS cc_start: 0.7300 (tttt) cc_final: 0.6988 (ttpp) REVERT: B 339 GLU cc_start: 0.7313 (mt-10) cc_final: 0.7063 (mm-30) REVERT: B 355 LYS cc_start: 0.8160 (tttt) cc_final: 0.7205 (tptp) REVERT: B 391 LEU cc_start: 0.8504 (mt) cc_final: 0.8281 (mm) REVERT: B 401 VAL cc_start: 0.8212 (t) cc_final: 0.7961 (m) REVERT: B 458 LYS cc_start: 0.8342 (mttt) cc_final: 0.8059 (mttp) REVERT: B 461 SER cc_start: 0.8202 (m) cc_final: 0.7993 (p) REVERT: d 18 GLN cc_start: 0.7476 (mt0) cc_final: 0.7146 (tt0) REVERT: d 22 LYS cc_start: 0.6996 (mttt) cc_final: 0.6694 (mtmm) REVERT: d 26 ILE cc_start: 0.8201 (OUTLIER) cc_final: 0.7846 (mp) REVERT: d 37 THR cc_start: 0.8823 (t) cc_final: 0.8447 (m) REVERT: d 49 LYS cc_start: 0.7793 (tttt) cc_final: 0.7254 (ttpp) REVERT: d 52 ARG cc_start: 0.8243 (mtp180) cc_final: 0.8030 (mtp-110) REVERT: d 57 ILE cc_start: 0.8204 (mt) cc_final: 0.7720 (mm) REVERT: d 108 GLU cc_start: 0.7650 (tt0) cc_final: 0.7387 (tt0) REVERT: d 129 LYS cc_start: 0.7536 (tttt) cc_final: 0.6912 (ttpp) REVERT: d 131 SER cc_start: 0.7675 (t) cc_final: 0.7335 (m) REVERT: d 221 LYS cc_start: 0.6837 (tppt) cc_final: 0.6565 (mtmm) REVERT: d 231 LYS cc_start: 0.8116 (OUTLIER) cc_final: 0.7604 (mptt) REVERT: d 233 LYS cc_start: 0.7544 (mttt) cc_final: 0.7228 (mttp) REVERT: d 260 MET cc_start: 0.7887 (mtt) cc_final: 0.7504 (mtp) REVERT: d 264 LEU cc_start: 0.7291 (OUTLIER) cc_final: 0.7025 (mm) REVERT: d 276 LYS cc_start: 0.7480 (mmtp) cc_final: 0.7079 (mmtp) REVERT: d 277 LYS cc_start: 0.8119 (mttt) cc_final: 0.7614 (mmmm) REVERT: d 279 LYS cc_start: 0.7915 (tppt) cc_final: 0.7384 (ttpp) REVERT: d 351 GLU cc_start: 0.7965 (pt0) cc_final: 0.6923 (tt0) REVERT: d 362 ARG cc_start: 0.7826 (OUTLIER) cc_final: 0.7480 (mpp80) REVERT: d 391 GLU cc_start: 0.7035 (tt0) cc_final: 0.6640 (tt0) REVERT: d 406 LYS cc_start: 0.8282 (ttpt) cc_final: 0.7852 (ptpt) REVERT: d 448 GLU cc_start: 0.7585 (mt-10) cc_final: 0.7353 (mt-10) REVERT: d 469 LEU cc_start: 0.7509 (OUTLIER) cc_final: 0.7279 (mt) REVERT: d 485 ARG cc_start: 0.7419 (ptt90) cc_final: 0.6904 (tmm-80) REVERT: d 516 LYS cc_start: 0.8178 (ttpt) cc_final: 0.7564 (ttmm) REVERT: D 13 ASN cc_start: 0.6318 (OUTLIER) cc_final: 0.5272 (p0) REVERT: D 15 GLU cc_start: 0.7190 (mt-10) cc_final: 0.6960 (mm-30) REVERT: D 30 SER cc_start: 0.8311 (m) cc_final: 0.7978 (p) REVERT: D 66 LYS cc_start: 0.7819 (tttt) cc_final: 0.7218 (ptpt) REVERT: D 140 HIS cc_start: 0.6760 (OUTLIER) cc_final: 0.6186 (t-90) REVERT: D 231 LYS cc_start: 0.8024 (mttt) cc_final: 0.7702 (ptpp) REVERT: D 245 LYS cc_start: 0.8209 (tttt) cc_final: 0.7738 (tmtt) REVERT: D 258 ARG cc_start: 0.7497 (ptp-110) cc_final: 0.7266 (ptp90) REVERT: D 266 GLU cc_start: 0.7260 (mm-30) cc_final: 0.6928 (mt-10) REVERT: D 277 LYS cc_start: 0.7910 (mptt) cc_final: 0.7485 (mptt) REVERT: D 279 LYS cc_start: 0.7965 (mmmm) cc_final: 0.7552 (mmtm) REVERT: D 307 LYS cc_start: 0.8328 (mttt) cc_final: 0.8011 (mmmm) REVERT: D 309 ASN cc_start: 0.8283 (m110) cc_final: 0.7924 (t0) REVERT: D 322 GLU cc_start: 0.7286 (tt0) cc_final: 0.6987 (pm20) REVERT: D 331 LYS cc_start: 0.8152 (mttt) cc_final: 0.7386 (mmpt) REVERT: D 351 GLU cc_start: 0.7795 (tt0) cc_final: 0.7423 (tt0) REVERT: D 407 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.7020 (tt0) REVERT: D 418 GLU cc_start: 0.7084 (mp0) cc_final: 0.6703 (mm-30) REVERT: D 427 LYS cc_start: 0.8033 (tttt) cc_final: 0.7804 (ttmm) REVERT: D 448 GLU cc_start: 0.7161 (pt0) cc_final: 0.6940 (mt-10) REVERT: D 464 LYS cc_start: 0.8357 (mttt) cc_final: 0.8151 (tmtt) REVERT: D 472 LYS cc_start: 0.8054 (mmtt) cc_final: 0.7687 (mtmt) REVERT: D 516 LYS cc_start: 0.7937 (tttp) cc_final: 0.7479 (ttmt) REVERT: e 34 ASP cc_start: 0.6500 (t0) cc_final: 0.5990 (t0) REVERT: e 38 LYS cc_start: 0.7653 (ptpt) cc_final: 0.7213 (mttt) REVERT: e 39 LYS cc_start: 0.8025 (mttt) cc_final: 0.7297 (mptt) REVERT: e 109 LYS cc_start: 0.7285 (mtpp) cc_final: 0.6887 (ttpp) REVERT: e 145 LYS cc_start: 0.8058 (mttt) cc_final: 0.7660 (mtmm) REVERT: e 151 ASP cc_start: 0.7112 (m-30) cc_final: 0.6575 (m-30) REVERT: e 225 LYS cc_start: 0.7846 (tppt) cc_final: 0.7230 (mmtp) REVERT: e 268 LYS cc_start: 0.7271 (mmtt) cc_final: 0.6582 (mttt) REVERT: e 286 LYS cc_start: 0.7425 (mttp) cc_final: 0.7050 (mttp) REVERT: e 293 GLU cc_start: 0.7121 (tt0) cc_final: 0.6863 (mt-10) REVERT: e 297 LYS cc_start: 0.7066 (tttt) cc_final: 0.6842 (mtmt) REVERT: e 299 GLN cc_start: 0.6923 (OUTLIER) cc_final: 0.6528 (mm-40) REVERT: e 302 GLU cc_start: 0.5796 (OUTLIER) cc_final: 0.5551 (pm20) REVERT: e 307 LYS cc_start: 0.7183 (mmmm) cc_final: 0.6954 (mmmm) REVERT: e 315 LYS cc_start: 0.7877 (mtmt) cc_final: 0.7626 (mtmt) REVERT: e 339 ASP cc_start: 0.7894 (OUTLIER) cc_final: 0.7674 (t0) REVERT: e 350 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6807 (mp0) REVERT: e 367 GLN cc_start: 0.7922 (OUTLIER) cc_final: 0.7681 (mp10) REVERT: e 402 LYS cc_start: 0.8328 (mttt) cc_final: 0.8062 (mptt) REVERT: e 404 VAL cc_start: 0.9007 (t) cc_final: 0.8704 (p) REVERT: e 535 LYS cc_start: 0.7805 (OUTLIER) cc_final: 0.7477 (ttpp) REVERT: E 25 MET cc_start: 0.4413 (tmm) cc_final: 0.4012 (mtp) REVERT: E 39 LYS cc_start: 0.7826 (mttm) cc_final: 0.7241 (mmmt) REVERT: E 41 GLN cc_start: 0.7906 (mt0) cc_final: 0.7452 (mt0) REVERT: E 62 LYS cc_start: 0.7802 (mttt) cc_final: 0.7286 (mtmm) REVERT: E 80 GLU cc_start: 0.7789 (mp0) cc_final: 0.7463 (pp20) REVERT: E 151 ASP cc_start: 0.6823 (m-30) cc_final: 0.6373 (m-30) REVERT: E 185 LYS cc_start: 0.7690 (mmmm) cc_final: 0.7414 (mmmt) REVERT: E 222 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7446 (t0) REVERT: E 225 LYS cc_start: 0.8107 (mmmt) cc_final: 0.7784 (mmpt) REVERT: E 240 ILE cc_start: 0.7373 (OUTLIER) cc_final: 0.7126 (pp) REVERT: E 269 LEU cc_start: 0.7795 (tt) cc_final: 0.7534 (pp) REVERT: E 280 LYS cc_start: 0.8504 (pttp) cc_final: 0.8202 (ptpt) REVERT: E 284 LYS cc_start: 0.7702 (ptmt) cc_final: 0.7190 (ptmm) REVERT: E 302 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.7115 (tp30) REVERT: E 312 ASP cc_start: 0.6944 (m-30) cc_final: 0.6596 (m-30) REVERT: E 319 ASP cc_start: 0.7458 (m-30) cc_final: 0.6779 (t0) REVERT: E 350 GLU cc_start: 0.6866 (mp0) cc_final: 0.6610 (mp0) REVERT: E 371 LYS cc_start: 0.8452 (mmmt) cc_final: 0.8092 (pptt) REVERT: E 396 GLU cc_start: 0.7424 (OUTLIER) cc_final: 0.7102 (mt-10) REVERT: E 415 ILE cc_start: 0.7527 (OUTLIER) cc_final: 0.7295 (mt) REVERT: E 447 GLU cc_start: 0.7412 (mp0) cc_final: 0.7119 (mp0) REVERT: E 497 THR cc_start: 0.8285 (m) cc_final: 0.8041 (p) REVERT: E 515 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8627 (mm) REVERT: E 547 MET cc_start: 0.8165 (ttp) cc_final: 0.7918 (ttm) REVERT: g 15 THR cc_start: 0.7168 (OUTLIER) cc_final: 0.6967 (t) REVERT: g 18 ARG cc_start: 0.7323 (tpp80) cc_final: 0.6529 (mmt90) REVERT: g 29 LYS cc_start: 0.6909 (mtpt) cc_final: 0.6606 (mmtt) REVERT: g 44 MET cc_start: 0.8546 (mmp) cc_final: 0.8164 (mmm) REVERT: g 69 ASP cc_start: 0.7472 (t70) cc_final: 0.7263 (t70) REVERT: g 102 GLU cc_start: 0.7096 (tp30) cc_final: 0.6437 (tp30) REVERT: g 113 GLU cc_start: 0.8150 (tt0) cc_final: 0.7660 (mp0) REVERT: g 115 ASN cc_start: 0.7946 (t0) cc_final: 0.7406 (t0) REVERT: g 123 GLN cc_start: 0.6807 (mt0) cc_final: 0.6602 (mm110) REVERT: g 137 LYS cc_start: 0.8164 (tttt) cc_final: 0.7852 (ttpt) REVERT: g 141 LYS cc_start: 0.8515 (pptt) cc_final: 0.8136 (pptt) REVERT: g 208 LYS cc_start: 0.8621 (mtmm) cc_final: 0.7859 (mtmm) REVERT: g 221 LYS cc_start: 0.7787 (mppt) cc_final: 0.7036 (mmmm) REVERT: g 227 LYS cc_start: 0.7697 (OUTLIER) cc_final: 0.7407 (mtpp) REVERT: g 234 MET cc_start: 0.8416 (mtt) cc_final: 0.8020 (mtt) REVERT: g 236 ARG cc_start: 0.7826 (mmt90) cc_final: 0.7049 (mtm110) REVERT: g 251 GLU cc_start: 0.7355 (mt-10) cc_final: 0.6905 (mp0) REVERT: g 260 ASN cc_start: 0.7511 (m-40) cc_final: 0.6993 (t0) REVERT: g 261 ILE cc_start: 0.8204 (mt) cc_final: 0.7961 (mm) REVERT: g 265 LYS cc_start: 0.8332 (mttt) cc_final: 0.7928 (mmtt) REVERT: g 299 LYS cc_start: 0.7753 (mmtt) cc_final: 0.7174 (mppt) REVERT: g 356 LYS cc_start: 0.7390 (tttt) cc_final: 0.7037 (pttp) REVERT: g 358 GLU cc_start: 0.7232 (tt0) cc_final: 0.6955 (tt0) REVERT: g 458 ASP cc_start: 0.6992 (m-30) cc_final: 0.6249 (t0) REVERT: g 466 VAL cc_start: 0.8043 (t) cc_final: 0.7769 (m) REVERT: g 550 LYS cc_start: 0.7622 (mmtt) cc_final: 0.7249 (mmtt) REVERT: g 566 LYS cc_start: 0.7924 (mmmt) cc_final: 0.7442 (mmtt) REVERT: g 575 GLU cc_start: 0.7403 (mm-30) cc_final: 0.7190 (mm-30) REVERT: G 60 ASP cc_start: 0.7101 (t0) cc_final: 0.6838 (t70) REVERT: G 127 LYS cc_start: 0.7913 (mttt) cc_final: 0.7402 (mppt) REVERT: G 265 LYS cc_start: 0.8281 (ptpp) cc_final: 0.7551 (ptmm) REVERT: G 266 GLU cc_start: 0.7836 (pm20) cc_final: 0.7418 (pt0) REVERT: G 285 GLU cc_start: 0.7100 (mt-10) cc_final: 0.6746 (mp0) REVERT: G 291 ARG cc_start: 0.7538 (mtm110) cc_final: 0.7278 (ptp-110) REVERT: G 298 GLU cc_start: 0.6952 (tt0) cc_final: 0.6079 (tm-30) REVERT: G 299 LYS cc_start: 0.7756 (mmtm) cc_final: 0.7199 (mmmm) REVERT: G 335 THR cc_start: 0.7772 (m) cc_final: 0.7182 (p) REVERT: G 358 GLU cc_start: 0.7417 (mt-10) cc_final: 0.6929 (mm-30) REVERT: G 435 LYS cc_start: 0.7638 (mttt) cc_final: 0.6846 (mmmt) REVERT: G 445 SER cc_start: 0.7444 (p) cc_final: 0.7214 (p) REVERT: G 486 LYS cc_start: 0.7468 (mmtt) cc_final: 0.7146 (mmmm) REVERT: G 499 GLN cc_start: 0.7833 (pt0) cc_final: 0.7423 (pp30) REVERT: G 529 SER cc_start: 0.8234 (m) cc_final: 0.7966 (m) REVERT: h 1 MET cc_start: 0.5686 (mmm) cc_final: 0.5463 (mmm) REVERT: h 10 ILE cc_start: 0.7374 (OUTLIER) cc_final: 0.6844 (tp) REVERT: h 14 LYS cc_start: 0.7392 (tttt) cc_final: 0.6957 (tttm) REVERT: h 28 SER cc_start: 0.7623 (m) cc_final: 0.7269 (p) REVERT: h 59 LYS cc_start: 0.7555 (tppp) cc_final: 0.7005 (tppt) REVERT: h 71 LYS cc_start: 0.8144 (mmmt) cc_final: 0.7784 (ptmm) REVERT: h 107 GLU cc_start: 0.7153 (tp30) cc_final: 0.6584 (tp30) REVERT: h 110 LYS cc_start: 0.7599 (tttt) cc_final: 0.7193 (ttpp) REVERT: h 127 LYS cc_start: 0.7992 (ttpp) cc_final: 0.7687 (ttmm) REVERT: h 156 GLU cc_start: 0.7861 (pt0) cc_final: 0.7403 (mp0) REVERT: h 170 LEU cc_start: 0.8503 (mt) cc_final: 0.8238 (mt) REVERT: h 180 LYS cc_start: 0.7675 (ttpt) cc_final: 0.7464 (ttpp) REVERT: h 190 ASP cc_start: 0.7154 (OUTLIER) cc_final: 0.6790 (p0) REVERT: h 197 LYS cc_start: 0.8112 (mtpt) cc_final: 0.7772 (mptt) REVERT: h 240 LYS cc_start: 0.7477 (mmtt) cc_final: 0.6949 (mmmt) REVERT: h 280 GLU cc_start: 0.7154 (tt0) cc_final: 0.6592 (tm-30) REVERT: h 281 LYS cc_start: 0.7809 (mttt) cc_final: 0.7553 (mttt) REVERT: h 372 LYS cc_start: 0.7850 (OUTLIER) cc_final: 0.7203 (mmpt) REVERT: h 388 GLU cc_start: 0.7112 (tp30) cc_final: 0.6877 (mm-30) REVERT: h 398 MET cc_start: 0.7815 (mmm) cc_final: 0.7485 (mmt) REVERT: h 406 ASN cc_start: 0.7611 (OUTLIER) cc_final: 0.7125 (m-40) REVERT: h 407 LYS cc_start: 0.8558 (mttt) cc_final: 0.8203 (mmtm) REVERT: h 467 LYS cc_start: 0.8017 (ttpp) cc_final: 0.7583 (mmmt) REVERT: h 479 TYR cc_start: 0.8211 (OUTLIER) cc_final: 0.6248 (t80) REVERT: h 496 VAL cc_start: 0.8010 (OUTLIER) cc_final: 0.7763 (m) REVERT: H 65 ASP cc_start: 0.7573 (m-30) cc_final: 0.7186 (t70) REVERT: H 110 LYS cc_start: 0.6684 (tttt) cc_final: 0.6425 (ttpp) REVERT: H 197 LYS cc_start: 0.7676 (mttt) cc_final: 0.7246 (mppt) REVERT: H 210 GLU cc_start: 0.6387 (pp20) cc_final: 0.6078 (pp20) REVERT: H 211 GLU cc_start: 0.7354 (mm-30) cc_final: 0.7083 (mm-30) REVERT: H 240 LYS cc_start: 0.7846 (mttt) cc_final: 0.7262 (mtpp) REVERT: H 258 GLU cc_start: 0.6951 (mm-30) cc_final: 0.6377 (mm-30) REVERT: H 263 HIS cc_start: 0.7092 (m90) cc_final: 0.6810 (m-70) REVERT: H 383 GLU cc_start: 0.7219 (tp30) cc_final: 0.6880 (tp30) REVERT: H 398 MET cc_start: 0.8090 (mmm) cc_final: 0.7811 (mmp) REVERT: H 407 LYS cc_start: 0.8083 (mttt) cc_final: 0.7492 (pttt) REVERT: H 408 LEU cc_start: 0.7867 (mt) cc_final: 0.7648 (mm) REVERT: H 422 LYS cc_start: 0.7383 (tttm) cc_final: 0.7054 (tppt) REVERT: H 444 LYS cc_start: 0.7987 (pttp) cc_final: 0.7776 (pttp) REVERT: H 467 LYS cc_start: 0.8240 (mttt) cc_final: 0.7893 (mppt) REVERT: H 478 TRP cc_start: 0.5032 (m100) cc_final: 0.4722 (m100) REVERT: H 479 TYR cc_start: 0.8121 (OUTLIER) cc_final: 0.7296 (t80) REVERT: H 498 GLU cc_start: 0.7544 (tt0) cc_final: 0.7071 (tt0) REVERT: H 521 ASP cc_start: 0.8399 (p0) cc_final: 0.7987 (p0) REVERT: q 30 LYS cc_start: 0.7409 (ttmt) cc_final: 0.6742 (tttm) REVERT: q 61 LYS cc_start: 0.7939 (tttt) cc_final: 0.7465 (ttmt) REVERT: q 73 ARG cc_start: 0.7908 (mtp-110) cc_final: 0.7662 (mtm110) REVERT: q 116 LYS cc_start: 0.7773 (tttt) cc_final: 0.7363 (tttp) REVERT: q 140 LYS cc_start: 0.7417 (mttt) cc_final: 0.6798 (mmtm) REVERT: q 143 ASP cc_start: 0.7946 (m-30) cc_final: 0.7616 (m-30) REVERT: q 153 LYS cc_start: 0.8223 (mtmt) cc_final: 0.7295 (mmpt) REVERT: q 156 LYS cc_start: 0.7145 (OUTLIER) cc_final: 0.6713 (tttt) REVERT: q 184 GLU cc_start: 0.6107 (tp30) cc_final: 0.5817 (tt0) REVERT: q 246 LYS cc_start: 0.7727 (mttt) cc_final: 0.6943 (mppt) REVERT: q 251 THR cc_start: 0.8218 (OUTLIER) cc_final: 0.7902 (p) REVERT: q 271 GLN cc_start: 0.7454 (tm-30) cc_final: 0.6484 (tp-100) REVERT: q 275 ASP cc_start: 0.7269 (m-30) cc_final: 0.6685 (m-30) REVERT: q 278 LYS cc_start: 0.7779 (mmtm) cc_final: 0.7229 (mmtm) REVERT: q 281 GLU cc_start: 0.7101 (mm-30) cc_final: 0.6845 (mt-10) REVERT: q 282 LYS cc_start: 0.7563 (mttt) cc_final: 0.7343 (mptt) REVERT: q 283 GLN cc_start: 0.7255 (tm-30) cc_final: 0.6769 (tm130) REVERT: q 287 MET cc_start: 0.7461 (ptp) cc_final: 0.7152 (ptp) REVERT: q 315 ARG cc_start: 0.7633 (ptm160) cc_final: 0.7238 (ptp-170) REVERT: q 339 THR cc_start: 0.8695 (m) cc_final: 0.8324 (p) REVERT: q 354 LEU cc_start: 0.8555 (mp) cc_final: 0.8186 (mm) REVERT: q 363 ILE cc_start: 0.7638 (OUTLIER) cc_final: 0.7311 (mm) REVERT: q 409 LYS cc_start: 0.8274 (tttt) cc_final: 0.7609 (tptt) REVERT: q 457 GLU cc_start: 0.7245 (mt-10) cc_final: 0.6784 (mt-10) REVERT: q 495 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8136 (tp) REVERT: q 543 GLN cc_start: 0.8524 (tt0) cc_final: 0.8114 (tt0) REVERT: q 546 MET cc_start: 0.8677 (tpt) cc_final: 0.8245 (tpp) REVERT: q 548 LYS cc_start: 0.7816 (tttt) cc_final: 0.6913 (ttpp) REVERT: Q 4 ARG cc_start: 0.7232 (mtm110) cc_final: 0.6952 (ttm-80) REVERT: Q 30 LYS cc_start: 0.7793 (mttt) cc_final: 0.7492 (mtmp) REVERT: Q 41 MET cc_start: 0.7924 (ttp) cc_final: 0.7667 (ttp) REVERT: Q 46 MET cc_start: 0.8634 (OUTLIER) cc_final: 0.6967 (tpt) REVERT: Q 61 LYS cc_start: 0.7520 (tttt) cc_final: 0.7006 (tttt) REVERT: Q 90 GLU cc_start: 0.7643 (tp30) cc_final: 0.7322 (tp30) REVERT: Q 119 SER cc_start: 0.8121 (p) cc_final: 0.7684 (m) REVERT: Q 126 GLU cc_start: 0.7207 (OUTLIER) cc_final: 0.6978 (mp0) REVERT: Q 140 LYS cc_start: 0.7952 (mttt) cc_final: 0.7520 (mmtt) REVERT: Q 164 LYS cc_start: 0.7659 (ttpp) cc_final: 0.7270 (ttpp) REVERT: Q 246 LYS cc_start: 0.7630 (mttt) cc_final: 0.6959 (mppt) REVERT: Q 255 ASP cc_start: 0.7481 (t0) cc_final: 0.7017 (p0) REVERT: Q 271 GLN cc_start: 0.7861 (mm-40) cc_final: 0.7630 (tp-100) REVERT: Q 283 GLN cc_start: 0.7419 (mt0) cc_final: 0.7142 (tt0) REVERT: Q 297 GLU cc_start: 0.6903 (mp0) cc_final: 0.6519 (mp0) REVERT: Q 299 ILE cc_start: 0.7949 (mt) cc_final: 0.7530 (mp) REVERT: Q 315 ARG cc_start: 0.7761 (OUTLIER) cc_final: 0.6862 (mpt-90) REVERT: Q 359 LYS cc_start: 0.7040 (mttt) cc_final: 0.6613 (ptpt) REVERT: Q 362 GLU cc_start: 0.7101 (tt0) cc_final: 0.6671 (tt0) REVERT: Q 398 GLU cc_start: 0.6636 (tt0) cc_final: 0.6207 (tm-30) REVERT: Q 409 LYS cc_start: 0.7726 (OUTLIER) cc_final: 0.7270 (tptt) REVERT: Q 440 ARG cc_start: 0.7507 (mtp180) cc_final: 0.7218 (mtp180) REVERT: Q 457 GLU cc_start: 0.6619 (mt-10) cc_final: 0.6368 (mt-10) REVERT: Q 475 LEU cc_start: 0.8112 (tp) cc_final: 0.7849 (mm) REVERT: Q 477 ASN cc_start: 0.7932 (t0) cc_final: 0.7477 (m-40) REVERT: z 9 LYS cc_start: 0.8189 (mttt) cc_final: 0.7865 (mmmm) REVERT: z 60 LYS cc_start: 0.8229 (tptp) cc_final: 0.7652 (tppt) REVERT: z 127 LYS cc_start: 0.7728 (OUTLIER) cc_final: 0.7461 (mtpt) REVERT: z 128 GLU cc_start: 0.8121 (mm-30) cc_final: 0.7899 (mm-30) REVERT: z 176 ASP cc_start: 0.6380 (m-30) cc_final: 0.5860 (m-30) REVERT: z 199 MET cc_start: 0.7360 (ptp) cc_final: 0.6752 (ppp) REVERT: z 275 LYS cc_start: 0.7758 (OUTLIER) cc_final: 0.7494 (mmpt) REVERT: z 283 GLU cc_start: 0.7604 (tm-30) cc_final: 0.7262 (mt-10) REVERT: z 298 GLN cc_start: 0.7154 (tt0) cc_final: 0.6815 (mt0) REVERT: z 311 LYS cc_start: 0.7719 (mmmt) cc_final: 0.7454 (mmtt) REVERT: z 319 ARG cc_start: 0.7576 (mmm160) cc_final: 0.7193 (mpt-90) REVERT: z 321 LYS cc_start: 0.7997 (mttt) cc_final: 0.7302 (mtpp) REVERT: z 329 GLN cc_start: 0.7800 (OUTLIER) cc_final: 0.6359 (mp10) REVERT: z 374 LYS cc_start: 0.8177 (mmtt) cc_final: 0.7705 (mmpt) REVERT: z 381 LYS cc_start: 0.7503 (mttm) cc_final: 0.7154 (mttt) REVERT: z 408 ASP cc_start: 0.7683 (OUTLIER) cc_final: 0.7209 (p0) REVERT: z 412 ILE cc_start: 0.8443 (OUTLIER) cc_final: 0.8206 (pt) REVERT: z 445 GLU cc_start: 0.6943 (tt0) cc_final: 0.6575 (tp30) REVERT: z 456 LYS cc_start: 0.7549 (mttt) cc_final: 0.7203 (mtpp) REVERT: z 465 ASP cc_start: 0.7298 (OUTLIER) cc_final: 0.6707 (t0) REVERT: z 503 ILE cc_start: 0.8608 (OUTLIER) cc_final: 0.8288 (mp) REVERT: z 531 ASP cc_start: 0.7846 (p0) cc_final: 0.7336 (p0) REVERT: z 532 GLU cc_start: 0.7578 (tt0) cc_final: 0.7085 (tm-30) REVERT: Z 11 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7265 (mt-10) REVERT: Z 16 ASP cc_start: 0.7007 (m-30) cc_final: 0.6780 (m-30) REVERT: Z 40 LYS cc_start: 0.8829 (mmmm) cc_final: 0.8622 (mptt) REVERT: Z 44 LYS cc_start: 0.8127 (mtmm) cc_final: 0.7592 (mttm) REVERT: Z 100 GLU cc_start: 0.7366 (tp30) cc_final: 0.6724 (tp30) REVERT: Z 120 ASP cc_start: 0.7422 (m-30) cc_final: 0.6844 (m-30) REVERT: Z 131 LYS cc_start: 0.7918 (mttt) cc_final: 0.7576 (mtpp) REVERT: Z 176 ASP cc_start: 0.7233 (m-30) cc_final: 0.6832 (m-30) REVERT: Z 195 GLU cc_start: 0.7870 (pt0) cc_final: 0.7585 (pp20) REVERT: Z 197 MET cc_start: 0.7019 (OUTLIER) cc_final: 0.6685 (ttm) REVERT: Z 232 TYR cc_start: 0.7575 (m-80) cc_final: 0.7159 (m-80) REVERT: Z 260 ASP cc_start: 0.7640 (m-30) cc_final: 0.7069 (m-30) REVERT: Z 275 LYS cc_start: 0.7347 (mmmt) cc_final: 0.6871 (ttpp) REVERT: Z 276 LYS cc_start: 0.7799 (mmtt) cc_final: 0.7412 (mmmt) REVERT: Z 337 GLN cc_start: 0.7804 (tp40) cc_final: 0.7398 (mm110) REVERT: Z 381 LYS cc_start: 0.7773 (mttt) cc_final: 0.7251 (mmtt) REVERT: Z 396 ARG cc_start: 0.6938 (ttt180) cc_final: 0.6493 (ttp-110) REVERT: Z 400 ARG cc_start: 0.7296 (mpt180) cc_final: 0.7075 (mpt180) REVERT: Z 439 LYS cc_start: 0.7722 (mppt) cc_final: 0.7266 (tttt) REVERT: Z 441 LYS cc_start: 0.7629 (ttpp) cc_final: 0.7085 (mtmm) REVERT: Z 533 LEU cc_start: 0.8010 (OUTLIER) cc_final: 0.7692 (tp) outliers start: 268 outliers final: 131 residues processed: 1673 average time/residue: 1.4704 time to fit residues: 3172.9564 Evaluate side-chains 1635 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 1452 time to evaluate : 5.639 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 322 LYS 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 502 LEU Chi-restraints excluded: chain A residue 114 GLU Chi-restraints excluded: chain A residue 174 ASP Chi-restraints excluded: chain A residue 216 SER Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 206 SER Chi-restraints excluded: chain b residue 213 ILE Chi-restraints excluded: chain b residue 266 ARG Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain b residue 348 LEU Chi-restraints excluded: chain b residue 381 GLU Chi-restraints excluded: chain B residue 4 GLN Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 99 SER Chi-restraints excluded: chain B residue 168 GLN Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 282 ASN Chi-restraints excluded: chain B residue 311 PHE 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 68 MET Chi-restraints excluded: chain d residue 162 ILE Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 231 LYS Chi-restraints excluded: chain d residue 256 ASP Chi-restraints excluded: chain d residue 264 LEU Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 404 LEU Chi-restraints excluded: chain d residue 469 LEU Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain D residue 13 ASN Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 168 SER Chi-restraints excluded: chain D residue 227 THR Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 407 GLU Chi-restraints excluded: chain D residue 478 LEU Chi-restraints excluded: chain e residue 96 LEU Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 195 LYS Chi-restraints excluded: chain e residue 250 SER Chi-restraints excluded: chain e residue 272 LEU Chi-restraints excluded: chain e residue 299 GLN Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 339 ASP Chi-restraints excluded: chain e residue 367 GLN Chi-restraints excluded: chain e residue 368 ASP Chi-restraints excluded: chain e residue 380 ILE Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 528 VAL Chi-restraints excluded: chain e residue 535 LYS Chi-restraints excluded: chain E residue 34 ASP Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 181 LEU Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 230 VAL Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 302 GLU Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 396 GLU Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 509 ASN Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 227 LYS Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 310 LEU 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 15 THR Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 111 LEU Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 359 MET Chi-restraints excluded: chain G residue 507 ASP Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 190 ASP Chi-restraints excluded: chain h residue 194 LEU Chi-restraints excluded: chain h residue 213 LEU Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 372 LYS Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 383 GLU Chi-restraints excluded: chain h residue 399 ILE Chi-restraints excluded: chain h residue 406 ASN Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 422 LYS Chi-restraints excluded: chain h residue 423 CYS 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 496 VAL Chi-restraints excluded: chain h residue 525 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 179 VAL Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 309 ASP Chi-restraints excluded: chain H residue 319 SER Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 390 GLU Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 218 SER Chi-restraints excluded: chain q residue 251 THR Chi-restraints excluded: chain q residue 265 VAL Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 495 LEU Chi-restraints excluded: chain q residue 510 LYS Chi-restraints excluded: chain q residue 521 LEU Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 100 THR Chi-restraints excluded: chain Q residue 126 GLU Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 218 SER Chi-restraints excluded: chain Q residue 315 ARG Chi-restraints excluded: chain Q residue 321 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 409 LYS Chi-restraints excluded: chain Q residue 426 THR Chi-restraints excluded: chain Q residue 495 LEU Chi-restraints excluded: chain z residue 46 LEU Chi-restraints excluded: chain z residue 127 LYS Chi-restraints excluded: chain z residue 162 VAL Chi-restraints excluded: chain z residue 165 ASP Chi-restraints excluded: chain z residue 275 LYS Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 339 SER Chi-restraints excluded: chain z residue 344 SER Chi-restraints excluded: chain z residue 379 LEU Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 412 ILE Chi-restraints excluded: chain z residue 465 ASP Chi-restraints excluded: chain z residue 503 ILE Chi-restraints excluded: chain z residue 534 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 66 MET Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Z residue 197 MET Chi-restraints excluded: chain Z residue 240 LEU Chi-restraints excluded: chain Z residue 311 LYS Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 533 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 497 optimal weight: 5.9990 chunk 800 optimal weight: 0.0980 chunk 488 optimal weight: 4.9990 chunk 379 optimal weight: 1.9990 chunk 556 optimal weight: 3.9990 chunk 839 optimal weight: 7.9990 chunk 772 optimal weight: 1.9990 chunk 668 optimal weight: 0.8980 chunk 69 optimal weight: 0.2980 chunk 516 optimal weight: 0.9990 chunk 410 optimal weight: 0.2980 overall best weight: 0.5182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 514 HIS A 89 GLN A 261 GLN b 9 GLN b 168 GLN b 421 ASN B 220 ASN ** B 351 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 513 ASN d 298 ASN ** d 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 197 HIS E 303 GLN ** E 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 270 ASN g 274 GLN g 457 GLN ** g 530 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 567 GLN G 106 GLN ** G 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 268 GLN q 10 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 40 GLN Q 129 GLN ** Q 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 391 GLN Q 529 ASN z 69 GLN z 526 ASN Z 67 GLN Z 217 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7255 moved from start: 0.7514 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.053 66226 Z= 0.161 Angle : 0.589 12.378 89403 Z= 0.279 Chirality : 0.042 0.302 10679 Planarity : 0.003 0.057 11436 Dihedral : 6.785 156.873 9158 Min Nonbonded Distance : 1.946 Molprobity Statistics. All-atom Clashscore : 11.14 Ramachandran Plot: Outliers : 0.19 % Allowed : 3.25 % Favored : 96.56 % Rotamer: Outliers : 3.26 % Allowed : 27.59 % Favored : 69.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % 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: 0.34 (0.09), residues: 8456 helix: 0.97 (0.08), residues: 4114 sheet: 0.30 (0.16), residues: 1071 loop : -0.67 (0.11), residues: 3271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP G 269 HIS 0.008 0.001 HIS E 197 PHE 0.023 0.001 PHE D 11 TYR 0.021 0.001 TYR D 166 ARG 0.013 0.000 ARG b 14 ********************** REFINEMENT MACRO_CYCLE 10 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 1729 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1495 time to evaluate : 5.641 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 18 GLU cc_start: 0.7216 (tt0) cc_final: 0.6881 (pm20) REVERT: a 23 ASP cc_start: 0.6726 (m-30) cc_final: 0.6377 (t0) REVERT: a 81 LYS cc_start: 0.7312 (mttt) cc_final: 0.6651 (mmtm) REVERT: a 110 LYS cc_start: 0.7730 (tttt) cc_final: 0.7373 (ttpp) REVERT: a 161 LYS cc_start: 0.7187 (mttt) cc_final: 0.6932 (mtmm) REVERT: a 188 LYS cc_start: 0.8523 (ptmm) cc_final: 0.8206 (ptmm) REVERT: a 197 LYS cc_start: 0.7798 (tppt) cc_final: 0.7410 (mptt) REVERT: a 211 LYS cc_start: 0.7210 (mttt) cc_final: 0.6884 (mttm) REVERT: a 241 ASN cc_start: 0.8278 (m-40) cc_final: 0.8067 (m-40) REVERT: a 287 LYS cc_start: 0.7990 (mttm) cc_final: 0.7600 (mttp) REVERT: a 290 ASP cc_start: 0.7902 (p0) cc_final: 0.7298 (p0) REVERT: a 299 THR cc_start: 0.8460 (m) cc_final: 0.8035 (p) REVERT: a 300 LYS cc_start: 0.7412 (mmtt) cc_final: 0.6833 (mmtm) REVERT: a 305 LEU cc_start: 0.8385 (tp) cc_final: 0.8081 (tt) REVERT: a 309 GLU cc_start: 0.7402 (mp0) cc_final: 0.6808 (mp0) REVERT: a 320 ARG cc_start: 0.7937 (mmm160) cc_final: 0.7582 (mmm160) REVERT: a 360 GLU cc_start: 0.7699 (tt0) cc_final: 0.7380 (tt0) REVERT: a 375 LYS cc_start: 0.7731 (OUTLIER) cc_final: 0.7115 (mtmt) REVERT: a 476 LYS cc_start: 0.8470 (mmmm) cc_final: 0.7985 (ttmm) REVERT: a 494 ARG cc_start: 0.5182 (ttp80) cc_final: 0.4899 (tmm160) REVERT: a 508 LYS cc_start: 0.7893 (pttp) cc_final: 0.7396 (ptmm) REVERT: A 41 LYS cc_start: 0.7850 (mttt) cc_final: 0.7329 (mtpt) REVERT: A 51 LYS cc_start: 0.8054 (mtpt) cc_final: 0.7352 (mttp) REVERT: A 81 LYS cc_start: 0.6933 (mttt) cc_final: 0.6378 (mttm) REVERT: A 89 GLN cc_start: 0.7847 (OUTLIER) cc_final: 0.7374 (tp40) REVERT: A 114 GLU cc_start: 0.7217 (OUTLIER) cc_final: 0.6727 (mp0) REVERT: A 119 LYS cc_start: 0.8470 (mmtt) cc_final: 0.8026 (mptt) REVERT: A 188 LYS cc_start: 0.8161 (tttt) cc_final: 0.7689 (tmmt) REVERT: A 197 LYS cc_start: 0.8045 (ttpt) cc_final: 0.7725 (pttm) REVERT: A 201 LYS cc_start: 0.6850 (mttt) cc_final: 0.6361 (mtmm) REVERT: A 211 LYS cc_start: 0.8025 (mttp) cc_final: 0.7705 (mttp) REVERT: A 215 GLU cc_start: 0.7851 (pt0) cc_final: 0.7596 (pm20) REVERT: A 235 LYS cc_start: 0.7744 (mttt) cc_final: 0.7358 (mmtm) REVERT: A 275 LYS cc_start: 0.7585 (ttmt) cc_final: 0.7316 (ttpp) REVERT: A 286 LYS cc_start: 0.7023 (tttm) cc_final: 0.6651 (tmtt) REVERT: A 290 ASP cc_start: 0.7563 (m-30) cc_final: 0.7340 (m-30) REVERT: A 309 GLU cc_start: 0.7506 (mp0) cc_final: 0.7285 (mp0) REVERT: A 322 LYS cc_start: 0.7986 (mppt) cc_final: 0.7553 (mppt) REVERT: A 343 ASN cc_start: 0.7574 (t0) cc_final: 0.6883 (t0) REVERT: A 360 GLU cc_start: 0.8267 (pp20) cc_final: 0.7810 (pp20) REVERT: A 365 LYS cc_start: 0.8310 (ttpp) cc_final: 0.7990 (tttm) REVERT: A 369 ASP cc_start: 0.6947 (m-30) cc_final: 0.6695 (m-30) REVERT: A 396 ASP cc_start: 0.7408 (m-30) cc_final: 0.7105 (m-30) REVERT: A 397 GLU cc_start: 0.7109 (tt0) cc_final: 0.6832 (tp30) REVERT: A 412 THR cc_start: 0.7620 (m) cc_final: 0.7367 (m) REVERT: A 480 TYR cc_start: 0.8314 (m-80) cc_final: 0.7853 (m-80) REVERT: A 506 ARG cc_start: 0.7939 (mtp85) cc_final: 0.7709 (mtm110) REVERT: A 532 LEU cc_start: 0.7848 (tp) cc_final: 0.7630 (tp) REVERT: A 542 ASP cc_start: 0.7655 (t0) cc_final: 0.7330 (t0) REVERT: A 544 MET cc_start: 0.8225 (tmm) cc_final: 0.7922 (tmm) REVERT: b 13 GLU cc_start: 0.7217 (OUTLIER) cc_final: 0.6421 (mp0) REVERT: b 65 LYS cc_start: 0.7664 (mttt) cc_final: 0.7357 (mtpp) REVERT: b 79 ASN cc_start: 0.8157 (t0) cc_final: 0.7931 (t0) REVERT: b 99 SER cc_start: 0.8001 (t) cc_final: 0.7684 (m) REVERT: b 122 GLU cc_start: 0.6837 (mt-10) cc_final: 0.6568 (mm-30) REVERT: b 148 MET cc_start: 0.6880 (mtm) cc_final: 0.6372 (mtm) REVERT: b 152 ASP cc_start: 0.7278 (OUTLIER) cc_final: 0.6782 (m-30) REVERT: b 198 ILE cc_start: 0.8354 (mm) cc_final: 0.7792 (mm) REVERT: b 205 ASP cc_start: 0.7558 (m-30) cc_final: 0.7213 (m-30) REVERT: b 217 LYS cc_start: 0.8208 (ptmt) cc_final: 0.7703 (ptmt) REVERT: b 228 ASN cc_start: 0.8095 (m-40) cc_final: 0.7732 (m-40) REVERT: b 230 LYS cc_start: 0.7034 (mppt) cc_final: 0.6707 (mmmt) REVERT: b 251 LYS cc_start: 0.8031 (mmmm) cc_final: 0.7556 (mmmm) REVERT: b 265 GLU cc_start: 0.7429 (tm-30) cc_final: 0.7142 (tt0) REVERT: b 266 ARG cc_start: 0.6791 (OUTLIER) cc_final: 0.6180 (mtp180) REVERT: b 270 LYS cc_start: 0.7251 (tttt) cc_final: 0.6874 (ttmt) REVERT: b 275 LYS cc_start: 0.7776 (ttmm) cc_final: 0.7319 (ttmm) REVERT: b 295 GLU cc_start: 0.7668 (tt0) cc_final: 0.7249 (tt0) REVERT: b 355 LYS cc_start: 0.7823 (tttt) cc_final: 0.7023 (tptp) REVERT: b 363 GLU cc_start: 0.7764 (mm-30) cc_final: 0.7506 (mm-30) REVERT: b 373 THR cc_start: 0.7416 (p) cc_final: 0.7168 (m) REVERT: b 413 LYS cc_start: 0.7354 (tttm) cc_final: 0.7147 (tttp) REVERT: b 454 GLU cc_start: 0.7423 (mm-30) cc_final: 0.7058 (mm-30) REVERT: b 458 LYS cc_start: 0.7857 (mttt) cc_final: 0.7501 (mmtm) REVERT: b 467 ILE cc_start: 0.7544 (tt) cc_final: 0.7199 (pt) REVERT: b 476 ASN cc_start: 0.7854 (m-40) cc_final: 0.7484 (m110) REVERT: B 4 GLN cc_start: 0.7371 (OUTLIER) cc_final: 0.6995 (tt0) REVERT: B 9 GLN cc_start: 0.8272 (mt0) cc_final: 0.7887 (mt0) REVERT: B 24 VAL cc_start: 0.7671 (t) cc_final: 0.7425 (m) REVERT: B 40 LYS cc_start: 0.8803 (mmtt) cc_final: 0.8128 (mmmm) REVERT: B 75 LYS cc_start: 0.7393 (mmmm) cc_final: 0.6914 (mmtp) REVERT: B 82 LYS cc_start: 0.7302 (tttm) cc_final: 0.6804 (ttpt) REVERT: B 107 GLU cc_start: 0.7381 (tt0) cc_final: 0.7030 (tt0) REVERT: B 145 ASP cc_start: 0.6988 (t0) cc_final: 0.6334 (m-30) REVERT: B 146 LYS cc_start: 0.8615 (tppt) cc_final: 0.8234 (tptp) REVERT: B 191 GLU cc_start: 0.7943 (mm-30) cc_final: 0.7691 (mm-30) REVERT: B 198 ILE cc_start: 0.7814 (mm) cc_final: 0.7584 (mt) REVERT: B 216 LYS cc_start: 0.7853 (mmtt) cc_final: 0.7626 (mmmt) REVERT: B 230 LYS cc_start: 0.7021 (mppt) cc_final: 0.6543 (mmpt) REVERT: B 239 ASP cc_start: 0.6890 (p0) cc_final: 0.6554 (p0) REVERT: B 263 LYS cc_start: 0.7251 (tttt) cc_final: 0.6962 (tmtt) REVERT: B 270 LYS cc_start: 0.7289 (tttt) cc_final: 0.6984 (ttpp) REVERT: B 339 GLU cc_start: 0.7296 (mt-10) cc_final: 0.7000 (mm-30) REVERT: B 355 LYS cc_start: 0.8175 (tttt) cc_final: 0.7228 (tptp) REVERT: B 391 LEU cc_start: 0.8491 (mt) cc_final: 0.8249 (mm) REVERT: B 401 VAL cc_start: 0.8202 (t) cc_final: 0.7939 (m) REVERT: B 458 LYS cc_start: 0.8342 (mttt) cc_final: 0.8060 (mttp) REVERT: B 461 SER cc_start: 0.8171 (m) cc_final: 0.7966 (p) REVERT: d 15 GLU cc_start: 0.7119 (pt0) cc_final: 0.6864 (pt0) REVERT: d 18 GLN cc_start: 0.7449 (mt0) cc_final: 0.7047 (pt0) REVERT: d 22 LYS cc_start: 0.6998 (mttt) cc_final: 0.6699 (mtmm) REVERT: d 26 ILE cc_start: 0.8207 (OUTLIER) cc_final: 0.7853 (mp) REVERT: d 37 THR cc_start: 0.8815 (t) cc_final: 0.8434 (m) REVERT: d 49 LYS cc_start: 0.7773 (tttt) cc_final: 0.7238 (ttpp) REVERT: d 52 ARG cc_start: 0.8232 (mtp180) cc_final: 0.8015 (mtp-110) REVERT: d 57 ILE cc_start: 0.8238 (mt) cc_final: 0.7724 (mm) REVERT: d 108 GLU cc_start: 0.7622 (tt0) cc_final: 0.7358 (tt0) REVERT: d 129 LYS cc_start: 0.7545 (tttt) cc_final: 0.6911 (ttpp) REVERT: d 131 SER cc_start: 0.7663 (t) cc_final: 0.7341 (m) REVERT: d 221 LYS cc_start: 0.6777 (tppt) cc_final: 0.6493 (mtmm) REVERT: d 231 LYS cc_start: 0.8114 (OUTLIER) cc_final: 0.7599 (mptt) REVERT: d 233 LYS cc_start: 0.7537 (mttt) cc_final: 0.7219 (mttp) REVERT: d 260 MET cc_start: 0.7889 (mtt) cc_final: 0.7508 (mtp) REVERT: d 276 LYS cc_start: 0.7470 (mmtp) cc_final: 0.7067 (mmtp) REVERT: d 277 LYS cc_start: 0.8137 (mttt) cc_final: 0.7631 (mmmm) REVERT: d 279 LYS cc_start: 0.7910 (tppt) cc_final: 0.7370 (ttpp) REVERT: d 351 GLU cc_start: 0.7968 (pt0) cc_final: 0.6898 (tt0) REVERT: d 362 ARG cc_start: 0.7808 (OUTLIER) cc_final: 0.7485 (mpp80) REVERT: d 391 GLU cc_start: 0.6982 (tt0) cc_final: 0.6590 (tt0) REVERT: d 406 LYS cc_start: 0.8281 (ttpt) cc_final: 0.7877 (ptpt) REVERT: d 448 GLU cc_start: 0.7596 (mt-10) cc_final: 0.7381 (mt-10) REVERT: d 469 LEU cc_start: 0.7503 (OUTLIER) cc_final: 0.7274 (mt) REVERT: d 485 ARG cc_start: 0.7409 (ptt90) cc_final: 0.6884 (tmm-80) REVERT: d 486 ARG cc_start: 0.7351 (mtp85) cc_final: 0.7146 (mtp85) REVERT: d 516 LYS cc_start: 0.8181 (ttpt) cc_final: 0.7550 (ttmm) REVERT: D 15 GLU cc_start: 0.7203 (mt-10) cc_final: 0.6930 (mm-30) REVERT: D 30 SER cc_start: 0.8282 (m) cc_final: 0.7968 (p) REVERT: D 36 ARG cc_start: 0.7450 (ptp90) cc_final: 0.7144 (ptp90) REVERT: D 66 LYS cc_start: 0.7808 (tttt) cc_final: 0.7218 (ptpt) REVERT: D 140 HIS cc_start: 0.6684 (OUTLIER) cc_final: 0.6220 (t-90) REVERT: D 231 LYS cc_start: 0.8029 (mttt) cc_final: 0.7343 (ttpp) REVERT: D 245 LYS cc_start: 0.8191 (tttt) cc_final: 0.7733 (tmtt) REVERT: D 258 ARG cc_start: 0.7485 (ptp-110) cc_final: 0.7269 (ptp90) REVERT: D 266 GLU cc_start: 0.7264 (mm-30) cc_final: 0.6930 (mt-10) REVERT: D 277 LYS cc_start: 0.7862 (mptt) cc_final: 0.7343 (mptt) REVERT: D 279 LYS cc_start: 0.7993 (mmmm) cc_final: 0.7582 (mmtm) REVERT: D 307 LYS cc_start: 0.8322 (mttt) cc_final: 0.8007 (mmmm) REVERT: D 309 ASN cc_start: 0.8282 (m110) cc_final: 0.7932 (t0) REVERT: D 322 GLU cc_start: 0.7249 (tt0) cc_final: 0.6924 (pm20) REVERT: D 331 LYS cc_start: 0.8169 (mttt) cc_final: 0.7402 (mmpt) REVERT: D 351 GLU cc_start: 0.7797 (tt0) cc_final: 0.7421 (tt0) REVERT: D 407 GLU cc_start: 0.7523 (OUTLIER) cc_final: 0.7039 (tt0) REVERT: D 418 GLU cc_start: 0.7071 (mp0) cc_final: 0.6693 (mm-30) REVERT: D 427 LYS cc_start: 0.8042 (tttt) cc_final: 0.7807 (ttmm) REVERT: D 448 GLU cc_start: 0.7179 (pt0) cc_final: 0.6953 (mt-10) REVERT: D 464 LYS cc_start: 0.8353 (mttt) cc_final: 0.8150 (tmtt) REVERT: D 472 LYS cc_start: 0.8061 (mmtt) cc_final: 0.7658 (mtmt) REVERT: D 516 LYS cc_start: 0.7931 (tttp) cc_final: 0.7498 (ttmt) REVERT: e 25 MET cc_start: 0.5643 (ppp) cc_final: 0.2986 (ptm) REVERT: e 33 LYS cc_start: 0.7534 (tttt) cc_final: 0.6717 (ttpm) REVERT: e 34 ASP cc_start: 0.6466 (t0) cc_final: 0.5985 (t0) REVERT: e 38 LYS cc_start: 0.7665 (OUTLIER) cc_final: 0.7249 (mttt) REVERT: e 39 LYS cc_start: 0.8013 (mttt) cc_final: 0.7284 (mptt) REVERT: e 109 LYS cc_start: 0.7298 (mtpp) cc_final: 0.6897 (ttpp) REVERT: e 145 LYS cc_start: 0.8055 (mttt) cc_final: 0.7666 (mtmm) REVERT: e 151 ASP cc_start: 0.7053 (m-30) cc_final: 0.6553 (m-30) REVERT: e 225 LYS cc_start: 0.7871 (tppt) cc_final: 0.7244 (mmtp) REVERT: e 268 LYS cc_start: 0.7252 (mmtt) cc_final: 0.6564 (mttt) REVERT: e 286 LYS cc_start: 0.7476 (mttp) cc_final: 0.7105 (mttp) REVERT: e 293 GLU cc_start: 0.7099 (tt0) cc_final: 0.6836 (mt-10) REVERT: e 297 LYS cc_start: 0.7062 (tttt) cc_final: 0.6851 (mtmt) REVERT: e 299 GLN cc_start: 0.6880 (OUTLIER) cc_final: 0.6606 (mm-40) REVERT: e 302 GLU cc_start: 0.5736 (OUTLIER) cc_final: 0.5491 (pm20) REVERT: e 307 LYS cc_start: 0.7189 (mmmm) cc_final: 0.6961 (mmmm) REVERT: e 315 LYS cc_start: 0.7899 (mtmt) cc_final: 0.7585 (mtmt) REVERT: e 339 ASP cc_start: 0.7857 (OUTLIER) cc_final: 0.7644 (t0) REVERT: e 350 GLU cc_start: 0.7302 (mm-30) cc_final: 0.6853 (mp0) REVERT: e 367 GLN cc_start: 0.7920 (OUTLIER) cc_final: 0.7694 (mp10) REVERT: e 402 LYS cc_start: 0.8329 (mttt) cc_final: 0.8064 (mptt) REVERT: e 404 VAL cc_start: 0.9020 (t) cc_final: 0.8720 (p) REVERT: e 535 LYS cc_start: 0.7800 (OUTLIER) cc_final: 0.7476 (ttpp) REVERT: E 25 MET cc_start: 0.4312 (tmm) cc_final: 0.4000 (mtp) REVERT: E 39 LYS cc_start: 0.7833 (mttm) cc_final: 0.7247 (mmmt) REVERT: E 41 GLN cc_start: 0.7815 (mt0) cc_final: 0.7473 (mt0) REVERT: E 62 LYS cc_start: 0.7785 (mttt) cc_final: 0.7264 (mtmm) REVERT: E 80 GLU cc_start: 0.7784 (mp0) cc_final: 0.7517 (pp20) REVERT: E 185 LYS cc_start: 0.7692 (mmmm) cc_final: 0.7410 (mmmt) REVERT: E 222 ASP cc_start: 0.7917 (OUTLIER) cc_final: 0.7443 (t0) REVERT: E 225 LYS cc_start: 0.8066 (mmmt) cc_final: 0.7756 (mmpt) REVERT: E 240 ILE cc_start: 0.7358 (OUTLIER) cc_final: 0.7054 (pp) REVERT: E 241 ASN cc_start: 0.8186 (OUTLIER) cc_final: 0.7944 (m-40) REVERT: E 269 LEU cc_start: 0.7781 (tt) cc_final: 0.7557 (pp) REVERT: E 280 LYS cc_start: 0.8496 (pttp) cc_final: 0.8188 (ptpt) REVERT: E 284 LYS cc_start: 0.7709 (ptmt) cc_final: 0.7209 (ptmm) REVERT: E 286 LYS cc_start: 0.6924 (ttmt) cc_final: 0.6640 (tppp) REVERT: E 302 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7109 (tp30) REVERT: E 312 ASP cc_start: 0.6925 (m-30) cc_final: 0.6633 (m-30) REVERT: E 315 LYS cc_start: 0.7768 (mttt) cc_final: 0.7446 (mtmp) REVERT: E 319 ASP cc_start: 0.7463 (m-30) cc_final: 0.6787 (t0) REVERT: E 350 GLU cc_start: 0.6888 (mp0) cc_final: 0.6599 (mp0) REVERT: E 359 ASN cc_start: 0.7466 (p0) cc_final: 0.7214 (m110) REVERT: E 394 ILE cc_start: 0.8394 (OUTLIER) cc_final: 0.8099 (mt) REVERT: E 415 ILE cc_start: 0.7522 (OUTLIER) cc_final: 0.7293 (mt) REVERT: E 447 GLU cc_start: 0.7423 (mp0) cc_final: 0.7130 (mp0) REVERT: E 497 THR cc_start: 0.8265 (m) cc_final: 0.8023 (p) REVERT: E 515 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8631 (mm) REVERT: E 547 MET cc_start: 0.8162 (ttp) cc_final: 0.7915 (ttm) REVERT: g 18 ARG cc_start: 0.7317 (tpp80) cc_final: 0.6531 (mmt90) REVERT: g 29 LYS cc_start: 0.6919 (mtpt) cc_final: 0.6616 (mmtt) REVERT: g 44 MET cc_start: 0.8574 (mmp) cc_final: 0.8146 (mmm) REVERT: g 69 ASP cc_start: 0.7471 (t70) cc_final: 0.7244 (t70) REVERT: g 102 GLU cc_start: 0.7083 (tp30) cc_final: 0.6467 (tp30) REVERT: g 113 GLU cc_start: 0.8121 (tt0) cc_final: 0.7647 (mp0) REVERT: g 115 ASN cc_start: 0.7961 (t0) cc_final: 0.7415 (t0) REVERT: g 123 GLN cc_start: 0.6818 (mt0) cc_final: 0.6612 (mm110) REVERT: g 137 LYS cc_start: 0.8167 (tttt) cc_final: 0.7838 (ttpt) REVERT: g 141 LYS cc_start: 0.8532 (pptt) cc_final: 0.8234 (pptt) REVERT: g 208 LYS cc_start: 0.8619 (mtmm) cc_final: 0.7866 (mtmm) REVERT: g 221 LYS cc_start: 0.7775 (mppt) cc_final: 0.6983 (mmmm) REVERT: g 227 LYS cc_start: 0.7650 (OUTLIER) cc_final: 0.7320 (mtpp) REVERT: g 234 MET cc_start: 0.8410 (mtt) cc_final: 0.8005 (mtt) REVERT: g 236 ARG cc_start: 0.7822 (mmt90) cc_final: 0.7051 (mtm110) REVERT: g 251 GLU cc_start: 0.7291 (mt-10) cc_final: 0.6907 (mt-10) REVERT: g 260 ASN cc_start: 0.7508 (m-40) cc_final: 0.7022 (t0) REVERT: g 261 ILE cc_start: 0.8211 (mt) cc_final: 0.7981 (mm) REVERT: g 265 LYS cc_start: 0.8331 (mttt) cc_final: 0.7917 (mmtt) REVERT: g 278 GLU cc_start: 0.7209 (pt0) cc_final: 0.7000 (pt0) REVERT: g 299 LYS cc_start: 0.7735 (mmtt) cc_final: 0.7157 (mppt) REVERT: g 356 LYS cc_start: 0.7387 (tttt) cc_final: 0.7039 (pttp) REVERT: g 358 GLU cc_start: 0.7254 (tt0) cc_final: 0.6973 (tt0) REVERT: g 458 ASP cc_start: 0.6974 (m-30) cc_final: 0.6261 (t0) REVERT: g 466 VAL cc_start: 0.8048 (t) cc_final: 0.7763 (m) REVERT: g 550 LYS cc_start: 0.7642 (mmtt) cc_final: 0.7267 (mmtt) REVERT: g 566 LYS cc_start: 0.7909 (mmmt) cc_final: 0.7456 (mmtt) REVERT: G 60 ASP cc_start: 0.7039 (t0) cc_final: 0.6777 (t70) REVERT: G 127 LYS cc_start: 0.7939 (mttt) cc_final: 0.7397 (mppt) REVERT: G 265 LYS cc_start: 0.8252 (ptpp) cc_final: 0.7533 (ptmm) REVERT: G 266 GLU cc_start: 0.7857 (pm20) cc_final: 0.7447 (pt0) REVERT: G 285 GLU cc_start: 0.7103 (mt-10) cc_final: 0.6689 (mp0) REVERT: G 291 ARG cc_start: 0.7485 (mtm110) cc_final: 0.7246 (ptp-110) REVERT: G 298 GLU cc_start: 0.6917 (tt0) cc_final: 0.5947 (tm-30) REVERT: G 335 THR cc_start: 0.7730 (m) cc_final: 0.7276 (p) REVERT: G 358 GLU cc_start: 0.7405 (mt-10) cc_final: 0.6776 (mm-30) REVERT: G 359 MET cc_start: 0.7524 (OUTLIER) cc_final: 0.6705 (tmm) REVERT: G 435 LYS cc_start: 0.7644 (mttt) cc_final: 0.6849 (mmmt) REVERT: G 445 SER cc_start: 0.7397 (p) cc_final: 0.7181 (p) REVERT: G 486 LYS cc_start: 0.7468 (mmtt) cc_final: 0.7145 (mmmm) REVERT: G 499 GLN cc_start: 0.7848 (pt0) cc_final: 0.7459 (pp30) REVERT: G 529 SER cc_start: 0.8234 (m) cc_final: 0.7963 (m) REVERT: h 1 MET cc_start: 0.5743 (mmm) cc_final: 0.5514 (mmm) REVERT: h 10 ILE cc_start: 0.7272 (OUTLIER) cc_final: 0.6730 (tp) REVERT: h 14 LYS cc_start: 0.7393 (tttt) cc_final: 0.6821 (ttpp) REVERT: h 28 SER cc_start: 0.7595 (m) cc_final: 0.7277 (p) REVERT: h 59 LYS cc_start: 0.7564 (tppp) cc_final: 0.7006 (tppt) REVERT: h 71 LYS cc_start: 0.8144 (mmmt) cc_final: 0.7798 (ptmm) REVERT: h 107 GLU cc_start: 0.7138 (tp30) cc_final: 0.6560 (tp30) REVERT: h 110 LYS cc_start: 0.7561 (tttt) cc_final: 0.7162 (ttpp) REVERT: h 127 LYS cc_start: 0.7973 (ttpp) cc_final: 0.7711 (ttmm) REVERT: h 156 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7390 (mp0) REVERT: h 170 LEU cc_start: 0.8491 (mt) cc_final: 0.8202 (mt) REVERT: h 180 LYS cc_start: 0.7645 (ttpt) cc_final: 0.7075 (ttpp) REVERT: h 184 ASP cc_start: 0.7791 (m-30) cc_final: 0.7518 (m-30) REVERT: h 190 ASP cc_start: 0.7165 (OUTLIER) cc_final: 0.6802 (p0) REVERT: h 197 LYS cc_start: 0.8181 (mtpt) cc_final: 0.7848 (mptt) REVERT: h 240 LYS cc_start: 0.7446 (mmtt) cc_final: 0.6914 (mmmt) REVERT: h 280 GLU cc_start: 0.7159 (tt0) cc_final: 0.6576 (tm-30) REVERT: h 372 LYS cc_start: 0.7877 (OUTLIER) cc_final: 0.7214 (mmpt) REVERT: h 388 GLU cc_start: 0.7091 (tp30) cc_final: 0.6853 (mm-30) REVERT: h 398 MET cc_start: 0.7814 (mmm) cc_final: 0.7485 (mmt) REVERT: h 406 ASN cc_start: 0.7603 (OUTLIER) cc_final: 0.7121 (m-40) REVERT: h 407 LYS cc_start: 0.8563 (mttt) cc_final: 0.8204 (mmtm) REVERT: h 467 LYS cc_start: 0.8015 (ttpp) cc_final: 0.7586 (mmmt) REVERT: h 479 TYR cc_start: 0.8281 (OUTLIER) cc_final: 0.6167 (t80) REVERT: h 496 VAL cc_start: 0.7990 (OUTLIER) cc_final: 0.7735 (m) REVERT: H 65 ASP cc_start: 0.7584 (m-30) cc_final: 0.7157 (t70) REVERT: H 110 LYS cc_start: 0.6670 (tttt) cc_final: 0.6407 (ttpp) REVERT: H 134 SER cc_start: 0.7914 (m) cc_final: 0.7461 (p) REVERT: H 197 LYS cc_start: 0.7644 (mttt) cc_final: 0.7209 (mppt) REVERT: H 210 GLU cc_start: 0.6421 (pp20) cc_final: 0.6119 (pp20) REVERT: H 211 GLU cc_start: 0.7357 (mm-30) cc_final: 0.7070 (mm-30) REVERT: H 240 LYS cc_start: 0.7848 (mttt) cc_final: 0.7262 (mtpp) REVERT: H 258 GLU cc_start: 0.6959 (mm-30) cc_final: 0.6320 (mm-30) REVERT: H 263 HIS cc_start: 0.7045 (m90) cc_final: 0.6760 (m-70) REVERT: H 383 GLU cc_start: 0.7227 (tp30) cc_final: 0.6874 (tp30) REVERT: H 389 VAL cc_start: 0.7076 (t) cc_final: 0.6868 (t) REVERT: H 398 MET cc_start: 0.8125 (mmm) cc_final: 0.7828 (mmp) REVERT: H 407 LYS cc_start: 0.8075 (mttt) cc_final: 0.7495 (pttt) REVERT: H 408 LEU cc_start: 0.7882 (mt) cc_final: 0.7652 (mm) REVERT: H 422 LYS cc_start: 0.7350 (tttm) cc_final: 0.6965 (tttt) REVERT: H 444 LYS cc_start: 0.8000 (pttp) cc_final: 0.7787 (pttp) REVERT: H 467 LYS cc_start: 0.8197 (mttt) cc_final: 0.7880 (mppt) REVERT: H 478 TRP cc_start: 0.5033 (m100) cc_final: 0.4746 (m100) REVERT: H 479 TYR cc_start: 0.8119 (OUTLIER) cc_final: 0.7273 (t80) REVERT: H 498 GLU cc_start: 0.7539 (tt0) cc_final: 0.7063 (tt0) REVERT: H 521 ASP cc_start: 0.8403 (p0) cc_final: 0.7986 (p0) REVERT: q 30 LYS cc_start: 0.7398 (ttmt) cc_final: 0.6760 (ttpp) REVERT: q 61 LYS cc_start: 0.7935 (tttt) cc_final: 0.7462 (ttmt) REVERT: q 73 ARG cc_start: 0.7844 (mtp-110) cc_final: 0.7619 (mtm110) REVERT: q 116 LYS cc_start: 0.7790 (tttt) cc_final: 0.7366 (tttp) REVERT: q 140 LYS cc_start: 0.7415 (mttt) cc_final: 0.6805 (mmtm) REVERT: q 143 ASP cc_start: 0.7919 (m-30) cc_final: 0.7596 (m-30) REVERT: q 153 LYS cc_start: 0.8213 (mtmt) cc_final: 0.7359 (mmpt) REVERT: q 156 LYS cc_start: 0.7140 (OUTLIER) cc_final: 0.6661 (tttt) REVERT: q 184 GLU cc_start: 0.6108 (tp30) cc_final: 0.5809 (tt0) REVERT: q 246 LYS cc_start: 0.7719 (mttt) cc_final: 0.6927 (mppt) REVERT: q 251 THR cc_start: 0.8205 (OUTLIER) cc_final: 0.7904 (p) REVERT: q 271 GLN cc_start: 0.7431 (tm-30) cc_final: 0.6531 (tp-100) REVERT: q 275 ASP cc_start: 0.7277 (m-30) cc_final: 0.6728 (m-30) REVERT: q 278 LYS cc_start: 0.7793 (mmtm) cc_final: 0.7265 (mmtm) REVERT: q 281 GLU cc_start: 0.7107 (mm-30) cc_final: 0.6880 (mt-10) REVERT: q 282 LYS cc_start: 0.7559 (mttt) cc_final: 0.7343 (mttt) REVERT: q 283 GLN cc_start: 0.7255 (tm-30) cc_final: 0.6949 (tm-30) REVERT: q 315 ARG cc_start: 0.7651 (ptm160) cc_final: 0.7263 (ptp-170) REVERT: q 339 THR cc_start: 0.8688 (m) cc_final: 0.8341 (p) REVERT: q 354 LEU cc_start: 0.8566 (mp) cc_final: 0.8192 (mm) REVERT: q 363 ILE cc_start: 0.7616 (OUTLIER) cc_final: 0.7284 (mm) REVERT: q 409 LYS cc_start: 0.8269 (tttt) cc_final: 0.7603 (tptt) REVERT: q 457 GLU cc_start: 0.7249 (mt-10) cc_final: 0.6809 (mt-10) REVERT: q 495 LEU cc_start: 0.8402 (OUTLIER) cc_final: 0.8139 (tp) REVERT: q 543 GLN cc_start: 0.8502 (tt0) cc_final: 0.8080 (tt0) REVERT: q 548 LYS cc_start: 0.7764 (tttt) cc_final: 0.6872 (ttpp) REVERT: Q 4 ARG cc_start: 0.7283 (mtm110) cc_final: 0.6910 (ttm-80) REVERT: Q 30 LYS cc_start: 0.7794 (mttt) cc_final: 0.7449 (mtmp) REVERT: Q 41 MET cc_start: 0.7910 (ttp) cc_final: 0.7616 (ttp) REVERT: Q 61 LYS cc_start: 0.7514 (tttt) cc_final: 0.6992 (ttpt) REVERT: Q 90 GLU cc_start: 0.7662 (tp30) cc_final: 0.7309 (tp30) REVERT: Q 119 SER cc_start: 0.8097 (p) cc_final: 0.7680 (m) REVERT: Q 126 GLU cc_start: 0.7209 (OUTLIER) cc_final: 0.6983 (mp0) REVERT: Q 140 LYS cc_start: 0.7938 (mttt) cc_final: 0.7505 (mmtt) REVERT: Q 164 LYS cc_start: 0.7646 (ttpp) cc_final: 0.7260 (ttpp) REVERT: Q 246 LYS cc_start: 0.7623 (mttt) cc_final: 0.6924 (mppt) REVERT: Q 255 ASP cc_start: 0.7456 (t0) cc_final: 0.7011 (p0) REVERT: Q 271 GLN cc_start: 0.7779 (mm-40) cc_final: 0.7550 (tp-100) REVERT: Q 283 GLN cc_start: 0.7399 (mt0) cc_final: 0.7114 (tt0) REVERT: Q 297 GLU cc_start: 0.6963 (mp0) cc_final: 0.6547 (mp0) REVERT: Q 299 ILE cc_start: 0.7924 (mt) cc_final: 0.7545 (mp) REVERT: Q 315 ARG cc_start: 0.7788 (OUTLIER) cc_final: 0.6884 (mpt-90) REVERT: Q 359 LYS cc_start: 0.7046 (mttt) cc_final: 0.6625 (ptpt) REVERT: Q 362 GLU cc_start: 0.7116 (tt0) cc_final: 0.6673 (tt0) REVERT: Q 371 PHE cc_start: 0.8140 (OUTLIER) cc_final: 0.7701 (m-80) REVERT: Q 398 GLU cc_start: 0.6649 (tt0) cc_final: 0.6214 (tm-30) REVERT: Q 409 LYS cc_start: 0.7740 (OUTLIER) cc_final: 0.7265 (tptt) REVERT: Q 457 GLU cc_start: 0.6611 (mt-10) cc_final: 0.6403 (mt-10) REVERT: Q 475 LEU cc_start: 0.8127 (tp) cc_final: 0.7860 (mm) REVERT: Q 477 ASN cc_start: 0.7915 (t0) cc_final: 0.7476 (m-40) REVERT: z 9 LYS cc_start: 0.8170 (mttt) cc_final: 0.7858 (mmmm) REVERT: z 20 LYS cc_start: 0.7745 (OUTLIER) cc_final: 0.7076 (ttpp) REVERT: z 60 LYS cc_start: 0.8217 (tptp) cc_final: 0.7652 (tppt) REVERT: z 127 LYS cc_start: 0.7731 (OUTLIER) cc_final: 0.7464 (mtpt) REVERT: z 128 GLU cc_start: 0.8129 (mm-30) cc_final: 0.7906 (mm-30) REVERT: z 176 ASP cc_start: 0.6360 (m-30) cc_final: 0.5848 (m-30) REVERT: z 199 MET cc_start: 0.7354 (ptp) cc_final: 0.6744 (ppp) REVERT: z 275 LYS cc_start: 0.7751 (OUTLIER) cc_final: 0.7486 (mmpt) REVERT: z 283 GLU cc_start: 0.7625 (tm-30) cc_final: 0.7270 (mt-10) REVERT: z 298 GLN cc_start: 0.7375 (tt0) cc_final: 0.6469 (mt0) REVERT: z 311 LYS cc_start: 0.7738 (mmmt) cc_final: 0.7465 (mmtt) REVERT: z 319 ARG cc_start: 0.7583 (mmm160) cc_final: 0.7001 (mmm-85) REVERT: z 321 LYS cc_start: 0.8026 (mttt) cc_final: 0.7322 (mtpp) REVERT: z 329 GLN cc_start: 0.7743 (OUTLIER) cc_final: 0.6294 (mp10) REVERT: z 374 LYS cc_start: 0.8186 (mmtt) cc_final: 0.7724 (mmpt) REVERT: z 381 LYS cc_start: 0.7476 (mttm) cc_final: 0.7157 (mttt) REVERT: z 385 HIS cc_start: 0.8040 (OUTLIER) cc_final: 0.7809 (t-90) REVERT: z 408 ASP cc_start: 0.7708 (OUTLIER) cc_final: 0.7240 (p0) REVERT: z 445 GLU cc_start: 0.6948 (tt0) cc_final: 0.6575 (tp30) REVERT: z 456 LYS cc_start: 0.7552 (mttt) cc_final: 0.7207 (mtpp) REVERT: z 465 ASP cc_start: 0.7312 (OUTLIER) cc_final: 0.6735 (t0) REVERT: z 503 ILE cc_start: 0.8614 (OUTLIER) cc_final: 0.8294 (mp) REVERT: z 531 ASP cc_start: 0.7835 (p0) cc_final: 0.7314 (p0) REVERT: z 532 GLU cc_start: 0.7581 (tt0) cc_final: 0.7105 (tm-30) REVERT: z 533 LEU cc_start: 0.8010 (OUTLIER) cc_final: 0.7626 (mp) REVERT: Z 11 GLU cc_start: 0.7741 (mt-10) cc_final: 0.7294 (mt-10) REVERT: Z 16 ASP cc_start: 0.6993 (m-30) cc_final: 0.6765 (m-30) REVERT: Z 40 LYS cc_start: 0.8831 (mmmm) cc_final: 0.8629 (mptt) REVERT: Z 44 LYS cc_start: 0.8144 (mtmm) cc_final: 0.7597 (mttm) REVERT: Z 70 SER cc_start: 0.7895 (t) cc_final: 0.7435 (p) REVERT: Z 100 GLU cc_start: 0.7309 (tp30) cc_final: 0.6971 (tp30) REVERT: Z 120 ASP cc_start: 0.7417 (m-30) cc_final: 0.6839 (m-30) REVERT: Z 131 LYS cc_start: 0.7888 (mttt) cc_final: 0.7549 (mtpp) REVERT: Z 176 ASP cc_start: 0.7224 (m-30) cc_final: 0.6825 (m-30) REVERT: Z 195 GLU cc_start: 0.7853 (pt0) cc_final: 0.7573 (pp20) REVERT: Z 197 MET cc_start: 0.6958 (OUTLIER) cc_final: 0.6630 (ttm) REVERT: Z 232 TYR cc_start: 0.7616 (m-80) cc_final: 0.7183 (m-80) REVERT: Z 260 ASP cc_start: 0.7645 (m-30) cc_final: 0.7073 (m-30) REVERT: Z 275 LYS cc_start: 0.7339 (mmmt) cc_final: 0.6842 (ttpp) REVERT: Z 276 LYS cc_start: 0.7799 (mmtt) cc_final: 0.7386 (mmmt) REVERT: Z 337 GLN cc_start: 0.7815 (tp40) cc_final: 0.7428 (mm110) REVERT: Z 381 LYS cc_start: 0.7792 (mttt) cc_final: 0.7266 (mmtt) REVERT: Z 396 ARG cc_start: 0.6936 (ttt180) cc_final: 0.6492 (ttp-110) REVERT: Z 400 ARG cc_start: 0.7289 (mpt180) cc_final: 0.7072 (mpt180) REVERT: Z 439 LYS cc_start: 0.7713 (mppt) cc_final: 0.7265 (tttt) REVERT: Z 441 LYS cc_start: 0.7660 (ttpp) cc_final: 0.7073 (mtmt) REVERT: Z 533 LEU cc_start: 0.8004 (OUTLIER) cc_final: 0.7690 (tp) outliers start: 234 outliers final: 129 residues processed: 1635 average time/residue: 1.4452 time to fit residues: 3053.2943 Evaluate side-chains 1646 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1462 time to evaluate : 5.643 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 322 LYS 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 89 GLN Chi-restraints excluded: chain A residue 114 GLU Chi-restraints excluded: chain A residue 174 ASP Chi-restraints excluded: chain A residue 216 SER Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 527 SER Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 176 LEU Chi-restraints excluded: chain b residue 213 ILE Chi-restraints excluded: chain b residue 266 ARG Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 326 VAL Chi-restraints excluded: chain b residue 348 LEU Chi-restraints excluded: chain b residue 381 GLU Chi-restraints excluded: chain B residue 4 GLN Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 99 SER Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 282 ASN Chi-restraints excluded: chain B residue 311 PHE 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 68 MET Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain d residue 162 ILE Chi-restraints excluded: chain d residue 231 LYS Chi-restraints excluded: chain d residue 256 ASP Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 404 LEU Chi-restraints excluded: chain d residue 469 LEU Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 527 SER Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 168 SER Chi-restraints excluded: chain D residue 227 THR Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 407 GLU Chi-restraints excluded: chain D residue 478 LEU Chi-restraints excluded: chain e residue 38 LYS Chi-restraints excluded: chain e residue 96 LEU Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 195 LYS Chi-restraints excluded: chain e residue 230 VAL Chi-restraints excluded: chain e residue 250 SER Chi-restraints excluded: chain e residue 272 LEU Chi-restraints excluded: chain e residue 299 GLN Chi-restraints excluded: chain e residue 300 THR Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 339 ASP Chi-restraints excluded: chain e residue 367 GLN Chi-restraints excluded: chain e residue 368 ASP Chi-restraints excluded: chain e residue 380 ILE Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 528 VAL Chi-restraints excluded: chain e residue 535 LYS Chi-restraints excluded: chain E residue 34 ASP Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 230 VAL Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 241 ASN Chi-restraints excluded: chain E residue 302 GLU Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 380 ILE Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 509 ASN Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 223 VAL Chi-restraints excluded: chain g residue 227 LYS Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 310 LEU 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 587 VAL Chi-restraints excluded: chain G residue 15 THR Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 111 LEU Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 359 MET Chi-restraints excluded: chain G residue 507 ASP Chi-restraints excluded: chain G residue 576 SER Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 156 GLU Chi-restraints excluded: chain h residue 190 ASP Chi-restraints excluded: chain h residue 194 LEU Chi-restraints excluded: chain h residue 213 LEU Chi-restraints excluded: chain h residue 372 LYS Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 383 GLU Chi-restraints excluded: chain h residue 399 ILE Chi-restraints excluded: chain h residue 406 ASN Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 422 LYS Chi-restraints excluded: chain h residue 423 CYS 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 496 VAL Chi-restraints excluded: chain h residue 525 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 179 VAL Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 309 ASP Chi-restraints excluded: chain H residue 319 SER Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 390 GLU Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 218 SER Chi-restraints excluded: chain q residue 251 THR Chi-restraints excluded: chain q residue 265 VAL Chi-restraints excluded: chain q residue 350 GLU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 495 LEU Chi-restraints excluded: chain q residue 510 LYS Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain q residue 542 ASP Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 100 THR Chi-restraints excluded: chain Q residue 126 GLU Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 218 SER Chi-restraints excluded: chain Q residue 315 ARG Chi-restraints excluded: chain Q residue 321 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 371 PHE Chi-restraints excluded: chain Q residue 409 LYS Chi-restraints excluded: chain Q residue 426 THR Chi-restraints excluded: chain Q residue 495 LEU Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain z residue 127 LYS Chi-restraints excluded: chain z residue 162 VAL Chi-restraints excluded: chain z residue 165 ASP Chi-restraints excluded: chain z residue 275 LYS Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 339 SER Chi-restraints excluded: chain z residue 344 SER Chi-restraints excluded: chain z residue 379 LEU Chi-restraints excluded: chain z residue 385 HIS Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 465 ASP Chi-restraints excluded: chain z residue 503 ILE Chi-restraints excluded: chain z residue 533 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Z residue 197 MET Chi-restraints excluded: chain Z residue 240 LEU Chi-restraints excluded: chain Z residue 311 LYS Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 533 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 843 random chunks: chunk 531 optimal weight: 1.9990 chunk 712 optimal weight: 0.9990 chunk 204 optimal weight: 5.9990 chunk 616 optimal weight: 3.9990 chunk 98 optimal weight: 6.9990 chunk 185 optimal weight: 0.9990 chunk 669 optimal weight: 0.0060 chunk 280 optimal weight: 0.2980 chunk 687 optimal weight: 0.0020 chunk 84 optimal weight: 7.9990 chunk 123 optimal weight: 1.9990 overall best weight: 0.4608 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 89 GLN A 261 GLN b 9 GLN b 168 GLN b 260 GLN b 421 ASN ** B 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 220 ASN ** B 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 513 ASN ** d 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 412 ASN E 197 HIS E 303 GLN ** E 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 520 ASN ** g 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 270 ASN g 274 GLN g 457 GLN ** g 530 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 106 GLN ** G 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 10 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 129 GLN ** Q 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 391 GLN Q 529 ASN z 526 ASN Z 67 GLN ** Z 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 217 HIS ** Z 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.146597 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.127958 restraints weight = 79819.998| |-----------------------------------------------------------------------------| r_work (start): 0.3506 rms_B_bonded: 1.88 r_work: 0.3389 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.3243 rms_B_bonded: 4.20 restraints_weight: 0.2500 r_work (final): 0.3243 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8279 moved from start: 0.7524 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.114 66226 Z= 0.178 Angle : 0.693 61.599 89403 Z= 0.345 Chirality : 0.042 0.345 10679 Planarity : 0.003 0.054 11436 Dihedral : 6.783 156.859 9158 Min Nonbonded Distance : 1.946 Molprobity Statistics. All-atom Clashscore : 12.02 Ramachandran Plot: Outliers : 0.18 % Allowed : 3.28 % Favored : 96.55 % Rotamer: Outliers : 3.03 % Allowed : 28.08 % Favored : 68.89 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % 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: 0.35 (0.09), residues: 8456 helix: 0.98 (0.08), residues: 4114 sheet: 0.30 (0.16), residues: 1071 loop : -0.67 (0.11), residues: 3271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP G 269 HIS 0.007 0.001 HIS E 197 PHE 0.017 0.001 PHE D 11 TYR 0.020 0.001 TYR D 166 ARG 0.010 0.000 ARG b 14 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 44838.87 seconds wall clock time: 770 minutes 18.14 seconds (46218.14 seconds total)