Starting phenix.real_space_refine on Fri Feb 16 07:47:09 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylx_33920/02_2024/7ylx_33920_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylx_33920/02_2024/7ylx_33920.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylx_33920/02_2024/7ylx_33920.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylx_33920/02_2024/7ylx_33920.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylx_33920/02_2024/7ylx_33920_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylx_33920/02_2024/7ylx_33920_updated.pdb" } resolution = 3.2 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= 0.007 sd= 0.065 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 332 5.16 5 C 41903 2.51 5 N 11620 2.21 5 O 13126 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 GLU 490": "OE1" <-> "OE2" Residue "A ARG 495": "NH1" <-> "NH2" Residue "D TYR 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 102": "OE1" <-> "OE2" Residue "G PHE 540": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 260": "OE1" <-> "OE2" Residue "d PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 540": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 233": "OE1" <-> "OE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 67085 Number of models: 1 Model: "" Number of chains: 47 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: "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: 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: 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: 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: 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: "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: "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: "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: "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: "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: "p" Number of atoms: 1571 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1571 Classifications: {'peptide': 191} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 186} 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: "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: "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: "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: "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: "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: 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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "z" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Time building chain proxies: 26.01, per 1000 atoms: 0.39 Number of scatterers: 67085 At special positions: 0 Unit cell: (193.746, 176.612, 184.52, 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 332 16.00 P 32 15.00 Al 14 13.00 Mg 16 11.99 F 42 9.00 O 13126 8.00 N 11620 7.00 C 41903 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 "HETATM66969 O3A ADP g 601 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=3, symmetry=0 Number of additional bonds: simple=3, symmetry=0 Coordination: Other bonds: Time building additional restraints: 20.56 Conformation dependent library (CDL) restraints added in 9.2 seconds 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16204 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 293 helices and 85 sheets defined 47.7% alpha, 6.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.92 Creating SS restraints... Processing helix chain 'A' and resid 23 through 41 removed outlier: 3.686A pdb=" N VAL A 36 " --> pdb=" O ALA A 32 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N VAL A 39 " --> pdb=" O ALA A 35 " (cutoff:3.500A) Processing helix chain 'A' and resid 66 through 72 Processing helix chain 'A' and resid 78 through 93 removed outlier: 3.726A pdb=" N ILE A 82 " --> pdb=" O PRO A 78 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LEU A 83 " --> pdb=" O ALA A 79 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ARG A 92 " --> pdb=" O GLN A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 98 through 117 removed outlier: 3.795A pdb=" N VAL A 102 " --> pdb=" O THR A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 142 removed outlier: 3.515A pdb=" N GLU A 142 " --> pdb=" O ARG A 138 " (cutoff:3.500A) Processing helix chain 'A' and resid 154 through 164 removed outlier: 3.720A pdb=" N THR A 162 " --> pdb=" O ASN A 158 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER A 163 " --> pdb=" O ILE A 159 " (cutoff:3.500A) Processing helix chain 'A' and resid 168 through 186 removed outlier: 4.283A pdb=" N ALA A 171 " --> pdb=" O ILE A 168 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ASP A 174 " --> pdb=" O ALA A 171 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N PHE A 176 " --> pdb=" O SER A 173 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N SER A 177 " --> pdb=" O ASP A 174 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN A 178 " --> pdb=" O PHE A 175 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N MET A 179 " --> pdb=" O PHE A 176 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL A 180 " --> pdb=" O SER A 177 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU A 185 " --> pdb=" O ASP A 182 " (cutoff:3.500A) Processing helix chain 'A' and resid 267 through 290 removed outlier: 3.604A pdb=" N GLU A 271 " --> pdb=" O GLU A 268 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE A 273 " --> pdb=" O LEU A 270 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ARG A 274 " --> pdb=" O GLU A 271 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ARG A 276 " --> pdb=" O ILE A 273 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU A 277 " --> pdb=" O ARG A 274 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ILE A 280 " --> pdb=" O GLU A 277 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU A 283 " --> pdb=" O ILE A 280 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LYS A 286 " --> pdb=" O GLU A 283 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS A 287 " --> pdb=" O ARG A 284 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE A 288 " --> pdb=" O VAL A 285 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ILE A 289 " --> pdb=" O LYS A 286 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP A 290 " --> pdb=" O LYS A 287 " (cutoff:3.500A) Processing helix chain 'A' and resid 304 through 311 Processing helix chain 'A' and resid 325 through 333 Processing helix chain 'A' and resid 392 through 414 removed outlier: 3.570A pdb=" N ARG A 400 " --> pdb=" O ASP A 396 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU A 414 " --> pdb=" O LYS A 410 " (cutoff:3.500A) Processing helix chain 'A' and resid 424 through 435 removed outlier: 3.518A pdb=" N ILE A 431 " --> pdb=" O ALA A 427 " (cutoff:3.500A) Processing helix chain 'A' and resid 444 through 466 removed outlier: 3.625A pdb=" N LEU A 455 " --> pdb=" O PHE A 451 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU A 456 " --> pdb=" O ALA A 452 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ILE A 457 " --> pdb=" O ALA A 453 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N ILE A 458 " --> pdb=" O ALA A 454 " (cutoff:3.500A) Proline residue: A 459 - end of helix removed outlier: 3.526A pdb=" N ALA A 466 " --> pdb=" O LEU A 462 " (cutoff:3.500A) Processing helix chain 'A' and resid 470 through 486 Processing helix chain 'A' and resid 492 through 499 removed outlier: 3.562A pdb=" N TYR A 497 " --> pdb=" O LYS A 493 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ARG A 498 " --> pdb=" O ARG A 494 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ASN A 499 " --> pdb=" O ARG A 495 " (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 524 No H-bonds generated for 'chain 'A' and resid 521 through 524' Processing helix chain 'A' and resid 527 through 539 removed outlier: 3.793A pdb=" N ILE A 538 " --> pdb=" O ALA A 534 " (cutoff:3.500A) Processing helix chain 'B' and resid 16 through 33 removed outlier: 3.546A pdb=" N ALA B 26 " --> pdb=" O ALA B 22 " (cutoff:3.500A) removed outlier: 3.701A 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: 3.663A pdb=" N VAL B 76 " --> pdb=" O PRO B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 111 removed outlier: 3.975A pdb=" N LYS B 108 " --> pdb=" O ARG B 104 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LEU B 109 " --> pdb=" O GLU B 105 " (cutoff:3.500A) Processing helix chain 'B' and resid 117 through 138 removed outlier: 3.511A pdb=" N LEU B 135 " --> pdb=" O ALA B 131 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS B 137 " --> pdb=" O ASP B 133 " (cutoff:3.500A) Processing helix chain 'B' and resid 146 through 162 removed outlier: 3.553A pdb=" N ILE B 154 " --> pdb=" O ARG B 150 " (cutoff:3.500A) Processing helix chain 'B' and resid 170 through 184 removed outlier: 4.268A pdb=" N GLU B 175 " --> pdb=" O ASP B 171 " (cutoff:3.500A) Processing helix chain 'B' and resid 190 through 192 No H-bonds generated for 'chain 'B' and resid 190 through 192' 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: 3.537A pdb=" N GLN B 260 " --> pdb=" O ALA B 256 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N PHE B 279 " --> pdb=" O LYS B 275 " (cutoff:3.500A) Processing helix chain 'B' and resid 292 through 301 removed outlier: 3.740A pdb=" N LEU B 297 " --> pdb=" O TYR B 293 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N PHE B 298 " --> pdb=" O PRO B 294 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N THR B 299 " --> pdb=" O GLU B 295 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ASP B 300 " --> pdb=" O GLN B 296 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU B 301 " --> pdb=" O LEU B 297 " (cutoff:3.500A) Processing helix chain 'B' and resid 311 through 321 removed outlier: 3.603A pdb=" N GLU B 315 " --> pdb=" O PHE B 311 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ARG B 316 " --> pdb=" O GLU B 312 " (cutoff:3.500A) Processing helix chain 'B' and resid 374 through 396 removed outlier: 3.604A pdb=" N THR B 395 " --> pdb=" O LEU B 391 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS B 396 " --> pdb=" O SER B 392 " (cutoff:3.500A) Processing helix chain 'B' and resid 406 through 418 Processing helix chain 'B' and resid 420 through 422 No H-bonds generated for 'chain 'B' and resid 420 through 422' Processing helix chain 'B' and resid 426 through 447 removed outlier: 3.806A pdb=" N GLN B 439 " --> pdb=" O ARG B 435 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N LEU B 440 " --> pdb=" O ALA B 436 " (cutoff:3.500A) Proline residue: B 441 - end of helix Processing helix chain 'B' and resid 454 through 464 removed outlier: 3.655A pdb=" N ILE B 463 " --> pdb=" O LEU B 459 " (cutoff:3.500A) removed outlier: 3.697A 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 509 removed outlier: 3.517A pdb=" N VAL B 507 " --> pdb=" O GLU B 503 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N LEU B 508 " --> pdb=" O ALA B 504 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU B 509 " --> pdb=" O ALA B 505 " (cutoff:3.500A) Processing helix chain 'D' and resid 16 through 32 removed outlier: 3.740A pdb=" N VAL D 31 " --> pdb=" O ALA D 27 " (cutoff:3.500A) Processing helix chain 'D' and resid 36 through 38 No H-bonds generated for 'chain 'D' and resid 36 through 38' Processing helix chain 'D' and resid 61 through 67 Processing helix chain 'D' and resid 73 through 88 removed outlier: 4.069A pdb=" N LEU D 78 " --> pdb=" O VAL D 74 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N VAL D 79 " --> pdb=" O ALA D 75 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLU D 80 " --> pdb=" O ARG D 76 " (cutoff:3.500A) Processing helix chain 'D' and resid 95 through 113 removed outlier: 3.955A pdb=" N ARG D 109 " --> pdb=" O GLY D 105 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU D 110 " --> pdb=" O ALA D 106 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN D 112 " --> pdb=" O GLU D 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 117 through 137 Processing helix chain 'D' and resid 149 through 160 removed outlier: 3.987A pdb=" N SER D 157 " --> pdb=" O ALA D 153 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N SER D 160 " --> pdb=" O THR D 156 " (cutoff:3.500A) Processing helix chain 'D' and resid 165 through 179 removed outlier: 4.135A pdb=" N SER D 168 " --> pdb=" O GLN D 165 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N PHE D 169 " --> pdb=" O TYR D 166 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N ALA D 171 " --> pdb=" O SER D 168 " (cutoff:3.500A) Proline residue: D 172 - end of helix removed outlier: 3.927A pdb=" N ASP D 176 " --> pdb=" O LEU D 173 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N SER D 177 " --> pdb=" O ALA D 174 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LEU D 179 " --> pdb=" O ASP D 176 " (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: 3.712A pdb=" N ILE D 263 " --> pdb=" O MET D 260 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU D 264 " --> pdb=" O ASP D 261 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLU D 267 " --> pdb=" O LEU D 264 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG D 268 " --> pdb=" O LYS D 265 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA D 269 " --> pdb=" O GLU D 266 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ASN D 273 " --> pdb=" O TYR D 270 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE D 274 " --> pdb=" O LEU D 271 " (cutoff:3.500A) Processing helix chain 'D' and resid 299 through 307 removed outlier: 3.812A pdb=" N HIS D 303 " --> pdb=" O ASP D 299 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N PHE D 304 " --> pdb=" O LEU D 300 " (cutoff:3.500A) Processing helix chain 'D' and resid 319 through 328 removed outlier: 3.659A pdb=" N GLU D 322 " --> pdb=" O GLU D 319 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU D 324 " --> pdb=" O ILE D 321 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N SER D 325 " --> pdb=" O GLU D 322 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N LEU D 328 " --> pdb=" O SER D 325 " (cutoff:3.500A) Processing helix chain 'D' and resid 336 through 338 No H-bonds generated for 'chain 'D' and resid 336 through 338' Processing helix chain 'D' and resid 384 through 406 removed outlier: 3.531A pdb=" N VAL D 400 " --> pdb=" O ASP D 396 " (cutoff:3.500A) Processing helix chain 'D' and resid 416 through 429 Processing helix chain 'D' and resid 435 through 457 removed outlier: 3.924A pdb=" N PHE D 438 " --> pdb=" O VAL D 435 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA D 446 " --> pdb=" O PHE D 443 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU D 447 " --> pdb=" O ALA D 444 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N ILE D 450 " --> pdb=" O LEU D 447 " (cutoff:3.500A) Proline residue: D 451 - end of helix removed outlier: 3.558A pdb=" N LEU D 454 " --> pdb=" O PRO D 451 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA D 455 " --> pdb=" O THR D 452 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN D 457 " --> pdb=" O LEU D 454 " (cutoff:3.500A) Processing helix chain 'D' and resid 462 through 474 removed outlier: 3.504A pdb=" N SER D 471 " --> pdb=" O THR D 467 " (cutoff:3.500A) Processing helix chain 'D' and resid 492 through 495 No H-bonds generated for 'chain 'D' and resid 492 through 495' Processing helix chain 'D' and resid 502 through 518 Processing helix chain 'E' and resid 43 through 62 removed outlier: 3.945A pdb=" N LYS E 47 " --> pdb=" O GLY E 43 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE E 60 " --> pdb=" O SER E 56 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 92 Processing helix chain 'E' and resid 99 through 113 Processing helix chain 'E' and resid 119 through 139 removed outlier: 3.939A pdb=" N GLU E 135 " --> pdb=" O ASP E 131 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU E 136 " --> pdb=" O GLN E 132 " (cutoff:3.500A) Processing helix chain 'E' and resid 143 through 164 removed outlier: 3.734A pdb=" N GLU E 163 " --> pdb=" O SER E 159 " (cutoff:3.500A) Processing helix chain 'E' and resid 173 through 188 removed outlier: 3.827A pdb=" N ASP E 178 " --> pdb=" O GLU E 174 " (cutoff:3.500A) Processing helix chain 'E' and resid 197 through 210 removed outlier: 3.642A pdb=" N VAL E 208 " --> pdb=" O ALA E 204 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASN E 210 " --> pdb=" O GLU E 206 " (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 316 removed outlier: 3.869A pdb=" N PHE E 306 " --> pdb=" O GLU E 302 " (cutoff:3.500A) Processing helix chain 'E' and resid 330 through 337 removed outlier: 4.148A pdb=" N LEU E 334 " --> pdb=" O GLU E 330 " (cutoff:3.500A) Processing helix chain 'E' and resid 348 through 358 removed outlier: 3.731A pdb=" N ILE E 356 " --> pdb=" O GLU E 352 " (cutoff:3.500A) Processing helix chain 'E' and resid 413 through 434 removed outlier: 3.593A pdb=" N ARG E 421 " --> pdb=" O ASP E 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 445 through 460 removed outlier: 4.429A pdb=" N ALA E 453 " --> pdb=" O THR E 449 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N VAL E 454 " --> pdb=" O MET E 450 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP E 459 " --> pdb=" O SER E 455 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LYS E 460 " --> pdb=" O GLU E 456 " (cutoff:3.500A) Processing helix chain 'E' and resid 466 through 487 removed outlier: 3.682A pdb=" N ASP E 477 " --> pdb=" O ALA E 473 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N THR E 478 " --> pdb=" O GLN E 474 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N ILE E 479 " --> pdb=" O ALA E 475 " (cutoff:3.500A) Proline residue: E 480 - end of helix Processing helix chain 'E' and resid 491 through 504 Processing helix chain 'E' and resid 531 through 550 removed outlier: 4.059A pdb=" N ILE E 538 " --> pdb=" O LYS E 534 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N MET E 547 " --> pdb=" O GLN E 543 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LYS E 550 " --> pdb=" O ARG E 546 " (cutoff:3.500A) Processing helix chain 'G' and resid 18 through 34 removed outlier: 3.743A pdb=" N ALA G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL G 34 " --> pdb=" O ALA G 30 " (cutoff:3.500A) Processing helix chain 'G' and resid 61 through 67 removed outlier: 3.980A pdb=" N GLU G 67 " --> pdb=" O ALA G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 73 through 86 removed outlier: 3.658A pdb=" N SER G 77 " --> pdb=" O PRO G 73 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N MET G 78 " --> pdb=" O ALA G 74 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU G 81 " --> pdb=" O SER G 77 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N SER G 82 " --> pdb=" O MET G 78 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N ARG G 83 " --> pdb=" O LEU G 79 " (cutoff:3.500A) Processing helix chain 'G' and resid 93 through 113 removed outlier: 3.718A pdb=" N GLU G 102 " --> pdb=" O ILE G 98 " (cutoff:3.500A) Proline residue: G 109 - end of helix Processing helix chain 'G' and resid 120 through 139 removed outlier: 3.740A pdb=" N LYS G 127 " --> pdb=" O GLN G 123 " (cutoff:3.500A) Processing helix chain 'G' and resid 148 through 161 removed outlier: 3.654A pdb=" N LYS G 153 " --> pdb=" O ALA G 149 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA G 157 " --> pdb=" O LYS G 153 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N SER G 158 " --> pdb=" O LEU G 154 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ILE G 159 " --> pdb=" O ILE G 155 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N THR G 161 " --> pdb=" O ALA G 157 " (cutoff:3.500A) Processing helix chain 'G' and resid 163 through 165 No H-bonds generated for 'chain 'G' and resid 163 through 165' Processing helix chain 'G' and resid 168 through 182 removed outlier: 4.070A pdb=" N GLU G 173 " --> pdb=" O GLU G 169 " (cutoff:3.500A) Processing helix chain 'G' and resid 269 through 289 removed outlier: 3.704A pdb=" N GLU G 277 " --> pdb=" O LEU G 273 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N VAL G 280 " --> pdb=" O GLU G 276 " (cutoff:3.500A) Processing helix chain 'G' and resid 305 through 312 removed outlier: 3.578A pdb=" N GLY G 312 " --> pdb=" O TYR G 308 " (cutoff:3.500A) Processing helix chain 'G' and resid 322 through 331 removed outlier: 3.867A pdb=" N ARG G 327 " --> pdb=" O SER G 323 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG G 330 " --> pdb=" O ASN G 326 " (cutoff:3.500A) Processing helix chain 'G' and resid 446 through 468 removed outlier: 3.808A pdb=" N VAL G 462 " --> pdb=" O ASP G 458 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ALA G 463 " --> pdb=" O ALA G 459 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ARG G 464 " --> pdb=" O MET G 460 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASN G 465 " --> pdb=" O ALA G 461 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL G 466 " --> pdb=" O VAL G 462 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N MET G 467 " --> pdb=" O ALA G 463 " (cutoff:3.500A) Processing helix chain 'G' and resid 478 through 492 removed outlier: 4.090A pdb=" N LYS G 492 " --> pdb=" O ALA G 488 " (cutoff:3.500A) Processing helix chain 'G' and resid 499 through 520 removed outlier: 3.536A pdb=" N VAL G 505 " --> pdb=" O PRO G 501 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N ALA G 506 " --> pdb=" O TYR G 502 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ASP G 507 " --> pdb=" O GLN G 503 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ALA G 508 " --> pdb=" O ALA G 504 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N CYS G 511 " --> pdb=" O ASP G 507 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ILE G 512 " --> pdb=" O ALA G 508 " (cutoff:3.500A) Proline residue: G 513 - end of helix Processing helix chain 'G' and resid 524 through 537 removed outlier: 3.838A pdb=" N ALA G 536 " --> pdb=" O ARG G 532 " (cutoff:3.500A) removed outlier: 3.988A 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 564 through 582 removed outlier: 3.513A pdb=" N LEU G 579 " --> pdb=" O GLU G 575 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ARG G 582 " --> pdb=" O CYS G 578 " (cutoff:3.500A) Processing helix chain 'H' and resid 25 through 39 removed outlier: 3.608A pdb=" N ALA H 39 " --> pdb=" O ALA H 35 " (cutoff:3.500A) Processing helix chain 'H' and resid 66 through 72 removed outlier: 3.588A pdb=" N LEU H 70 " --> pdb=" O GLY H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 93 Processing helix chain 'H' and resid 98 through 117 Proline residue: H 114 - end of helix Processing helix chain 'H' and resid 122 through 143 removed outlier: 3.793A pdb=" N SER H 134 " --> pdb=" O ARG H 130 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU H 135 " --> pdb=" O LYS H 131 " (cutoff:3.500A) Processing helix chain 'H' and resid 159 through 165 removed outlier: 3.807A pdb=" N ARG H 163 " --> pdb=" O GLU H 159 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N THR H 164 " --> pdb=" O ARG H 160 " (cutoff:3.500A) Processing helix chain 'H' and resid 170 through 172 No H-bonds generated for 'chain 'H' and resid 170 through 172' Processing helix chain 'H' and resid 175 through 187 removed outlier: 4.550A pdb=" N LYS H 180 " --> pdb=" O ASP H 176 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N MET H 181 " --> pdb=" O PHE H 177 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ASP H 184 " --> pdb=" O LYS H 180 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N VAL H 186 " --> pdb=" O CYS H 182 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU H 187 " --> pdb=" O VAL H 183 " (cutoff:3.500A) Processing helix chain 'H' and resid 197 through 199 No H-bonds generated for 'chain 'H' and resid 197 through 199' 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: 3.623A pdb=" N GLN H 268 " --> pdb=" O VAL H 264 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ALA H 269 " --> pdb=" O GLU H 265 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL H 271 " --> pdb=" O TYR H 267 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N PHE H 279 " --> pdb=" O TRP H 275 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N VAL H 285 " --> pdb=" O LYS H 281 " (cutoff:3.500A) Processing helix chain 'H' and resid 301 through 309 Processing helix chain 'H' and resid 320 through 330 removed outlier: 3.578A pdb=" N GLN H 328 " --> pdb=" O ASN H 324 " (cutoff:3.500A) Processing helix chain 'H' and resid 383 through 405 removed outlier: 3.576A pdb=" N MET H 398 " --> pdb=" O HIS H 394 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE H 399 " --> pdb=" O ASP H 395 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU H 404 " --> pdb=" O VAL H 400 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLN H 405 " --> pdb=" O LYS H 401 " (cutoff:3.500A) Processing helix chain 'H' and resid 415 through 430 removed outlier: 3.682A pdb=" N CYS H 423 " --> pdb=" O GLU H 419 " (cutoff:3.500A) Processing helix chain 'H' and resid 434 through 455 removed outlier: 3.785A pdb=" N MET H 437 " --> pdb=" O LYS H 434 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ILE H 439 " --> pdb=" O GLN H 436 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ASN H 440 " --> pdb=" O MET H 437 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LYS H 444 " --> pdb=" O ALA H 441 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA H 445 " --> pdb=" O PHE H 442 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL H 448 " --> pdb=" O ALA H 445 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ILE H 449 " --> pdb=" O LEU H 446 " (cutoff:3.500A) Proline residue: H 450 - end of helix removed outlier: 3.735A pdb=" N LEU H 453 " --> pdb=" O PRO H 450 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS H 454 " --> pdb=" O ARG H 451 " (cutoff:3.500A) Processing helix chain 'H' and resid 461 through 471 removed outlier: 3.664A pdb=" N ARG H 469 " --> pdb=" O LEU H 465 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU H 470 " --> pdb=" O ASN H 466 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA H 471 " --> pdb=" O LYS H 467 " (cutoff:3.500A) Processing helix chain 'H' and resid 501 through 518 removed outlier: 3.883A pdb=" N ILE H 517 " --> pdb=" O ALA H 513 " (cutoff:3.500A) Processing helix chain 'Q' and resid 27 through 45 removed outlier: 4.076A pdb=" N LEU Q 38 " --> pdb=" O ALA Q 34 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N MET Q 41 " --> pdb=" O GLU Q 37 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N THR Q 44 " --> pdb=" O GLN Q 40 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N SER Q 45 " --> pdb=" O MET Q 41 " (cutoff:3.500A) Processing helix chain 'Q' and resid 68 through 74 removed outlier: 3.868A pdb=" N ARG Q 73 " --> pdb=" O ALA Q 69 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU Q 74 " --> pdb=" O THR Q 70 " (cutoff:3.500A) Processing helix chain 'Q' and resid 80 through 95 removed outlier: 4.009A pdb=" N LEU Q 85 " --> pdb=" O ALA Q 81 " (cutoff:3.500A) Processing helix chain 'Q' and resid 100 through 120 removed outlier: 3.844A pdb=" N LEU Q 111 " --> pdb=" O ALA Q 107 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LYS Q 116 " --> pdb=" O ASN Q 112 " (cutoff:3.500A) Processing helix chain 'Q' and resid 124 through 144 removed outlier: 3.892A pdb=" N ASP Q 143 " --> pdb=" O LEU Q 139 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU Q 144 " --> pdb=" O LYS Q 140 " (cutoff:3.500A) Processing helix chain 'Q' and resid 156 through 167 removed outlier: 3.978A pdb=" N LEU Q 160 " --> pdb=" O LYS Q 156 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS Q 161 " --> pdb=" O ASN Q 157 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LYS Q 164 " --> pdb=" O LEU Q 160 " (cutoff:3.500A) Proline residue: Q 165 - end of helix Processing helix chain 'Q' and resid 175 through 189 removed outlier: 4.098A pdb=" N LEU Q 181 " --> pdb=" O ILE Q 177 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N VAL Q 182 " --> pdb=" O LEU Q 178 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA Q 185 " --> pdb=" O LEU Q 181 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER Q 187 " --> pdb=" O SER Q 183 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N HIS Q 188 " --> pdb=" O GLU Q 184 " (cutoff:3.500A) removed outlier: 3.564A 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: 4.145A pdb=" N SER Q 277 " --> pdb=" O MET Q 273 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N LYS Q 278 " --> pdb=" O LEU Q 274 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU Q 280 " --> pdb=" O PHE Q 276 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLU Q 281 " --> pdb=" O SER Q 277 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N GLU Q 290 " --> pdb=" O ALA Q 286 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE Q 291 " --> pdb=" O MET Q 287 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N MET Q 294 " --> pdb=" O GLU Q 290 " (cutoff:3.500A) Processing helix chain 'Q' and resid 307 through 313 removed outlier: 3.680A pdb=" N TYR Q 312 " --> pdb=" O LEU Q 308 " (cutoff:3.500A) Processing helix chain 'Q' and resid 326 through 336 removed outlier: 3.996A pdb=" N LEU Q 332 " --> pdb=" O GLU Q 328 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N CYS Q 333 " --> pdb=" O LEU Q 329 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG Q 334 " --> pdb=" O ARG Q 330 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N VAL Q 335 " --> pdb=" O ARG Q 331 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N CYS Q 336 " --> pdb=" O LEU Q 332 " (cutoff:3.500A) Processing helix chain 'Q' and resid 391 through 413 removed outlier: 3.504A pdb=" N ASP Q 396 " --> pdb=" O ASN Q 392 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLY Q 410 " --> pdb=" O ALA Q 406 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LEU Q 411 " --> pdb=" O ALA Q 407 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N MET Q 412 " --> pdb=" O VAL Q 408 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LYS Q 413 " --> pdb=" O LYS Q 409 " (cutoff:3.500A) Processing helix chain 'Q' and resid 425 through 440 removed outlier: 3.716A pdb=" N LEU Q 430 " --> pdb=" O THR Q 426 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N SER Q 432 " --> pdb=" O ILE Q 428 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 466 removed outlier: 3.928A pdb=" N LEU Q 447 " --> pdb=" O LEU Q 444 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLN Q 451 " --> pdb=" O ALA Q 448 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA Q 455 " --> pdb=" O PHE Q 452 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL Q 458 " --> pdb=" O ALA Q 455 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N VAL Q 459 " --> pdb=" O PHE Q 456 " (cutoff:3.500A) Proline residue: Q 460 - end of helix removed outlier: 3.700A pdb=" N LEU Q 463 " --> pdb=" O PRO Q 460 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA Q 464 " --> pdb=" O ARG Q 461 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THR Q 466 " --> pdb=" O LEU Q 463 " (cutoff:3.500A) Processing helix chain 'Q' and resid 471 through 482 Proline residue: Q 476 - end of helix removed outlier: 3.672A pdb=" N ALA Q 480 " --> pdb=" O PRO Q 476 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ALA Q 481 " --> pdb=" O ASN Q 477 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N HIS Q 482 " --> pdb=" O LEU Q 478 " (cutoff:3.500A) Processing helix chain 'Q' and resid 521 through 540 removed outlier: 3.660A pdb=" N PHE Q 526 " --> pdb=" O ALA Q 522 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL Q 538 " --> pdb=" O ALA Q 534 " (cutoff:3.500A) Processing helix chain 'Z' and resid 17 through 34 removed outlier: 3.505A pdb=" N LEU Z 33 " --> pdb=" O LEU Z 29 " (cutoff:3.500A) Processing helix chain 'Z' and resid 59 through 63 Processing helix chain 'Z' and resid 71 through 87 removed outlier: 4.157A pdb=" N LEU Z 75 " --> pdb=" O PRO Z 71 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ILE Z 86 " --> pdb=" O ALA Z 82 " (cutoff:3.500A) Processing helix chain 'Z' and resid 91 through 111 removed outlier: 3.559A pdb=" N VAL Z 95 " --> pdb=" O THR Z 91 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU Z 102 " --> pdb=" O VAL Z 98 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ARG Z 103 " --> pdb=" O GLY Z 99 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ARG Z 107 " --> pdb=" O ARG Z 103 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N PHE Z 108 " --> pdb=" O GLN Z 104 " (cutoff:3.500A) Processing helix chain 'Z' and resid 115 through 136 removed outlier: 3.708A pdb=" N ASP Z 134 " --> pdb=" O MET Z 130 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLU Z 135 " --> pdb=" O LYS Z 131 " (cutoff:3.500A) Processing helix chain 'Z' and resid 142 through 144 No H-bonds generated for 'chain 'Z' and resid 142 through 144' Processing helix chain 'Z' and resid 147 through 161 removed outlier: 4.037A pdb=" N SER Z 157 " --> pdb=" O VAL Z 153 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR Z 160 " --> pdb=" O SER Z 156 " (cutoff:3.500A) Processing helix chain 'Z' and resid 164 through 179 removed outlier: 3.862A 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 283 removed outlier: 3.731A pdb=" N ASP Z 260 " --> pdb=" O ALA Z 256 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N SER Z 265 " --> pdb=" O LYS Z 261 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N GLU Z 266 " --> pdb=" O LEU Z 262 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ARG Z 267 " --> pdb=" O ALA Z 263 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYS Z 268 " --> pdb=" O ALA Z 264 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N PHE Z 269 " --> pdb=" O SER Z 265 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N VAL Z 270 " --> pdb=" O GLU Z 266 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N LYS Z 273 " --> pdb=" O PHE Z 269 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N LYS Z 276 " --> pdb=" O ALA Z 272 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE Z 277 " --> pdb=" O LYS Z 273 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLU Z 283 " --> pdb=" O ASP Z 279 " (cutoff:3.500A) Processing helix chain 'Z' and resid 303 through 311 removed outlier: 4.118A pdb=" N ASP Z 307 " --> pdb=" O PRO Z 303 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N VAL Z 308 " --> pdb=" O MET Z 304 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N PHE Z 309 " --> pdb=" O SER Z 305 " (cutoff:3.500A) Processing helix chain 'Z' and resid 322 through 325 No H-bonds generated for 'chain 'Z' and resid 322 through 325' Processing helix chain 'Z' and resid 328 through 332 Processing helix chain 'Z' and resid 385 through 407 removed outlier: 3.615A pdb=" N ARG Z 400 " --> pdb=" O ARG Z 396 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL Z 405 " --> pdb=" O ALA Z 401 " (cutoff:3.500A) removed outlier: 3.938A 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 441 through 462 removed outlier: 3.646A pdb=" N GLU Z 445 " --> pdb=" O LYS Z 441 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU Z 451 " --> pdb=" O PHE Z 447 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N LEU Z 452 " --> pdb=" O ALA Z 448 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N VAL Z 453 " --> pdb=" O GLU Z 449 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N ILE Z 454 " --> pdb=" O ALA Z 450 " (cutoff:3.500A) Proline residue: Z 455 - end of helix removed outlier: 3.533A pdb=" N LEU Z 458 " --> pdb=" O ILE Z 454 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL Z 459 " --> pdb=" O PRO Z 455 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASN Z 461 " --> pdb=" O THR Z 457 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N SER Z 462 " --> pdb=" O LEU Z 458 " (cutoff:3.500A) Processing helix chain 'Z' and resid 471 through 482 removed outlier: 3.566A pdb=" N ASP Z 479 " --> pdb=" O ASP Z 475 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN Z 481 " --> pdb=" O LEU Z 477 " (cutoff:3.500A) removed outlier: 4.324A 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 529 Processing helix chain 'a' and resid 23 through 41 removed outlier: 4.555A pdb=" N VAL a 39 " --> pdb=" O ALA a 35 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N VAL a 40 " --> pdb=" O VAL a 36 " (cutoff:3.500A) Processing helix chain 'a' and resid 66 through 72 removed outlier: 3.599A pdb=" N LEU a 70 " --> pdb=" O GLY a 66 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER a 71 " --> pdb=" O ALA a 67 " (cutoff:3.500A) Processing helix chain 'a' and resid 78 through 93 removed outlier: 3.748A pdb=" N ILE a 82 " --> pdb=" O PRO a 78 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N LEU a 83 " --> pdb=" O ALA a 79 " (cutoff:3.500A) Processing helix chain 'a' and resid 98 through 116 removed outlier: 3.832A pdb=" N VAL a 102 " --> pdb=" O THR a 98 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE a 103 " --> pdb=" O THR a 99 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLU a 114 " --> pdb=" O LYS a 110 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N LEU a 115 " --> pdb=" O ARG a 111 " (cutoff:3.500A) Processing helix chain 'a' and resid 122 through 143 Processing helix chain 'a' and resid 157 through 164 removed outlier: 3.820A pdb=" N LYS a 161 " --> pdb=" O ILE a 157 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N THR a 162 " --> pdb=" O ASN a 158 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N SER a 163 " --> pdb=" O ILE a 159 " (cutoff:3.500A) Processing helix chain 'a' and resid 171 through 184 removed outlier: 4.337A pdb=" N ASP a 174 " --> pdb=" O ALA a 171 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N SER a 177 " --> pdb=" O ASP a 174 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ASN a 178 " --> pdb=" O PHE a 175 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL a 180 " --> pdb=" O SER a 177 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N VAL a 181 " --> pdb=" O ASN a 178 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LEU a 184 " --> pdb=" O VAL a 181 " (cutoff:3.500A) Processing helix chain 'a' and resid 267 through 291 removed outlier: 4.040A pdb=" N GLU a 271 " --> pdb=" O GLU a 268 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ILE a 273 " --> pdb=" O LEU a 270 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ARG a 276 " --> pdb=" O ILE a 273 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU a 277 " --> pdb=" O ARG a 274 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ILE a 280 " --> pdb=" O GLU a 277 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N VAL a 281 " --> pdb=" O ALA a 278 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLU a 283 " --> pdb=" O ILE a 280 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ARG a 284 " --> pdb=" O VAL a 281 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS a 287 " --> pdb=" O ARG a 284 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE a 288 " --> pdb=" O VAL a 285 " (cutoff:3.500A) Processing helix chain 'a' and resid 304 through 313 removed outlier: 4.641A pdb=" N GLU a 309 " --> pdb=" O LEU a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 323 through 333 removed outlier: 3.682A pdb=" N ARG a 327 " --> pdb=" O LYS a 323 " (cutoff:3.500A) removed outlier: 3.990A 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: 3.920A pdb=" N GLU a 397 " --> pdb=" O TYR a 393 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER a 407 " --> pdb=" O HIS a 403 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU a 413 " --> pdb=" O VAL a 409 " (cutoff:3.500A) Processing helix chain 'a' and resid 424 through 440 removed outlier: 4.114A pdb=" N ASN a 430 " --> pdb=" O GLU a 426 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ILE a 431 " --> pdb=" O ALA a 427 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ASN a 435 " --> pdb=" O ILE a 431 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N THR a 439 " --> pdb=" O ASN a 435 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL a 440 " --> pdb=" O PHE a 436 " (cutoff:3.500A) Processing helix chain 'a' and resid 443 through 465 removed outlier: 3.714A pdb=" N GLU a 450 " --> pdb=" O ALA a 447 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE a 458 " --> pdb=" O LEU a 455 " (cutoff:3.500A) Proline residue: a 459 - end of helix removed outlier: 3.512A pdb=" N LEU a 462 " --> pdb=" O PRO a 459 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL a 464 " --> pdb=" O THR a 461 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ASN a 465 " --> pdb=" O LEU a 462 " (cutoff:3.500A) Processing helix chain 'a' and resid 470 through 485 removed outlier: 3.919A 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 Processing helix chain 'b' and resid 22 through 32 removed outlier: 3.757A pdb=" N LEU b 32 " --> pdb=" O ALA b 28 " (cutoff:3.500A) Processing helix chain 'b' and resid 60 through 66 removed outlier: 3.516A pdb=" N SER b 66 " --> pdb=" O THR b 62 " (cutoff:3.500A) Processing helix chain 'b' and resid 72 through 87 removed outlier: 3.548A pdb=" N VAL b 76 " --> pdb=" O PRO b 72 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU b 77 " --> pdb=" O ALA b 73 " (cutoff:3.500A) Processing helix chain 'b' and resid 92 through 111 removed outlier: 3.622A pdb=" N LYS b 108 " --> pdb=" O ARG b 104 " (cutoff:3.500A) Processing helix chain 'b' and resid 117 through 137 Processing helix chain 'b' and resid 146 through 160 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: 4.281A pdb=" N GLU b 175 " --> pdb=" O ASP b 171 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ALA b 180 " --> pdb=" O LEU b 176 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ILE b 181 " --> pdb=" O ALA b 177 " (cutoff:3.500A) removed outlier: 3.506A 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 255 through 277 Processing helix chain 'b' and resid 292 through 300 removed outlier: 3.515A pdb=" N LEU b 297 " --> pdb=" O TYR b 293 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N THR b 299 " --> pdb=" O GLU b 295 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASP b 300 " --> pdb=" O GLN b 296 " (cutoff:3.500A) Processing helix chain 'b' and resid 311 through 321 removed outlier: 3.852A pdb=" N GLU b 315 " --> pdb=" O PHE b 311 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N VAL b 320 " --> pdb=" O ARG b 316 " (cutoff:3.500A) Processing helix chain 'b' and resid 374 through 396 removed outlier: 3.513A pdb=" N THR b 395 " --> pdb=" O LEU b 391 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LYS b 396 " --> pdb=" O SER b 392 " (cutoff:3.500A) Processing helix chain 'b' and resid 406 through 420 removed outlier: 3.964A pdb=" N ALA b 414 " --> pdb=" O VAL b 410 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLN b 420 " --> pdb=" O ASP b 416 " (cutoff:3.500A) Processing helix chain 'b' and resid 425 through 447 removed outlier: 3.531A pdb=" N LEU b 440 " --> pdb=" O LEU b 437 " (cutoff:3.500A) Proline residue: b 441 - end of helix removed outlier: 3.635A pdb=" N ALA b 445 " --> pdb=" O THR b 442 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASN b 447 " --> pdb=" O LEU b 444 " (cutoff:3.500A) Processing helix chain 'b' and resid 452 through 465 removed outlier: 3.623A pdb=" N ASN b 465 " --> pdb=" O SER b 461 " (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: 3.531A pdb=" N LEU b 508 " --> pdb=" O ALA b 504 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ARG b 510 " --> pdb=" O GLU b 506 " (cutoff:3.500A) Processing helix chain 'd' and resid 16 through 38 removed outlier: 3.850A pdb=" N ALA d 34 " --> pdb=" O SER d 30 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N THR d 37 " --> pdb=" O ASP d 33 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N SER d 38 " --> pdb=" O ALA d 34 " (cutoff:3.500A) Processing helix chain 'd' and resid 61 through 67 removed outlier: 3.606A pdb=" N GLN d 67 " --> pdb=" O THR d 63 " (cutoff:3.500A) Processing helix chain 'd' and resid 75 through 88 removed outlier: 3.582A pdb=" N VAL d 81 " --> pdb=" O LEU d 78 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER d 82 " --> pdb=" O VAL d 79 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLU d 88 " --> pdb=" O GLN d 85 " (cutoff:3.500A) Processing helix chain 'd' and resid 93 through 112 removed outlier: 3.505A pdb=" N GLY d 101 " --> pdb=" O VAL d 97 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ALA d 102 " --> pdb=" O ILE d 98 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG d 109 " --> pdb=" O GLY d 105 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ASN d 112 " --> pdb=" O GLU d 108 " (cutoff:3.500A) Processing helix chain 'd' and resid 117 through 138 removed outlier: 3.644A pdb=" N ASP d 133 " --> pdb=" O LYS d 129 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 158 removed outlier: 3.919A pdb=" N ARG d 152 " --> pdb=" O GLU d 148 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU d 158 " --> pdb=" O ALA d 154 " (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 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: 4.315A pdb=" N ASP d 261 " --> pdb=" O TYR d 257 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LYS d 262 " --> pdb=" O ARG d 258 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ARG d 268 " --> pdb=" O LEU d 264 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU d 271 " --> pdb=" O GLU d 267 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE d 274 " --> pdb=" O TYR d 270 " (cutoff:3.500A) Processing helix chain 'd' and resid 299 through 307 Processing helix chain 'd' and resid 318 through 328 removed outlier: 3.689A pdb=" N ILE d 321 " --> pdb=" O ARG d 318 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N GLU d 322 " --> pdb=" O GLU d 319 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU d 324 " --> pdb=" O ILE d 321 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N SER d 325 " --> pdb=" O GLU d 322 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS d 326 " --> pdb=" O PHE d 323 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY d 327 " --> pdb=" O LEU d 324 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LEU d 328 " --> pdb=" O SER d 325 " (cutoff:3.500A) Processing helix chain 'd' and resid 384 through 406 Processing helix chain 'd' and resid 416 through 430 removed outlier: 3.615A pdb=" N LYS d 427 " --> pdb=" O ARG d 423 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLU d 428 " --> pdb=" O ARG d 424 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARG d 430 " --> pdb=" O SER d 426 " (cutoff:3.500A) Processing helix chain 'd' and resid 435 through 458 removed outlier: 3.517A pdb=" N GLU d 442 " --> pdb=" O PHE d 438 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N GLU d 448 " --> pdb=" O ALA d 444 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N VAL d 449 " --> pdb=" O SER d 445 " (cutoff:3.500A) removed outlier: 5.622A 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 473 removed outlier: 3.531A pdb=" N HIS d 473 " --> pdb=" O LEU d 469 " (cutoff:3.500A) Processing helix chain 'd' and resid 492 through 495 No H-bonds generated for 'chain 'd' and resid 492 through 495' Processing helix chain 'd' and resid 501 through 519 Processing helix chain 'e' and resid 43 through 62 removed outlier: 3.655A pdb=" N LYS e 47 " --> pdb=" O GLY e 43 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N HIS e 50 " --> pdb=" O ALA e 46 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER e 56 " --> pdb=" O LEU e 52 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ILE e 61 " --> pdb=" O VAL e 57 " (cutoff:3.500A) Processing helix chain 'e' and resid 87 through 91 Processing helix chain 'e' and resid 99 through 114 Processing helix chain 'e' and resid 119 through 139 removed outlier: 3.769A pdb=" N VAL e 123 " --> pdb=" O THR e 119 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU e 135 " --> pdb=" O ASP e 131 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU e 136 " --> pdb=" O GLN e 132 " (cutoff:3.500A) Processing helix chain 'e' and resid 143 through 163 Processing helix chain 'e' and resid 173 through 189 removed outlier: 3.503A pdb=" N ASP e 178 " --> pdb=" O GLU e 174 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU e 180 " --> pdb=" O PHE e 176 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LEU e 181 " --> pdb=" O ARG e 177 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N THR e 186 " --> pdb=" O ARG e 182 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER e 187 " --> pdb=" O ALA e 183 " (cutoff:3.500A) Processing helix chain 'e' and resid 192 through 209 removed outlier: 4.189A pdb=" N LYS e 195 " --> pdb=" O ILE e 192 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ASP e 196 " --> pdb=" O VAL e 193 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N HIS e 197 " --> pdb=" O SER e 194 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N ASP e 198 " --> pdb=" O LYS e 195 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG e 199 " --> pdb=" O ASP e 196 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N PHE e 200 " --> pdb=" O HIS e 197 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ALA e 201 " --> pdb=" O ASP e 198 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLU e 206 " --> pdb=" O MET e 203 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ALA e 207 " --> 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 316 removed outlier: 3.723A pdb=" N GLN e 299 " --> pdb=" O TYR e 295 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR e 300 " --> pdb=" O GLN e 296 " (cutoff:3.500A) Processing helix chain 'e' and resid 329 through 337 removed outlier: 3.537A pdb=" N LEU e 336 " --> pdb=" O ASN e 332 " (cutoff:3.500A) Processing helix chain 'e' and resid 348 through 357 removed outlier: 3.851A pdb=" N GLU e 352 " --> pdb=" O GLY e 348 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N HIS e 353 " --> pdb=" O GLN e 349 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ILE e 354 " --> pdb=" O GLU e 350 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ALA e 355 " --> pdb=" O LEU e 351 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ILE e 356 " --> pdb=" O GLU e 352 " (cutoff:3.500A) removed outlier: 3.706A 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 413 through 435 removed outlier: 3.611A pdb=" N LEU e 433 " --> pdb=" O VAL e 429 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS e 435 " --> pdb=" O ARG e 431 " (cutoff:3.500A) Processing helix chain 'e' and resid 445 through 458 removed outlier: 3.530A pdb=" N ALA e 453 " --> pdb=" O THR e 449 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N VAL e 454 " --> pdb=" O MET e 450 " (cutoff:3.500A) Processing helix chain 'e' and resid 466 through 487 removed outlier: 3.626A pdb=" N THR e 478 " --> pdb=" O GLN e 474 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ILE e 479 " --> pdb=" O ALA e 475 " (cutoff:3.500A) Proline residue: e 480 - end of helix Processing helix chain 'e' and resid 491 through 504 Processing helix chain 'e' and resid 531 through 549 removed outlier: 3.673A pdb=" N GLN e 537 " --> pdb=" O GLY e 533 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ILE e 538 " --> pdb=" O LYS e 534 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARG e 546 " --> pdb=" O THR e 542 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N MET e 547 " --> pdb=" O GLN e 543 " (cutoff:3.500A) Processing helix chain 'g' and resid 19 through 35 removed outlier: 3.957A pdb=" N ALA g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL g 34 " --> pdb=" O ALA g 30 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ILE g 35 " --> pdb=" O VAL g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 61 through 66 Processing helix chain 'g' and resid 73 through 88 removed outlier: 3.945A pdb=" N SER g 77 " --> pdb=" O PRO g 73 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N MET g 78 " --> pdb=" O ALA g 74 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N LEU g 81 " --> pdb=" O SER g 77 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N SER g 82 " --> pdb=" O MET g 78 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ARG g 83 " --> pdb=" O LEU g 79 " (cutoff:3.500A) Processing helix chain 'g' and resid 93 through 106 removed outlier: 3.877A pdb=" N ILE g 97 " --> pdb=" O THR g 93 " (cutoff:3.500A) Processing helix chain 'g' and resid 118 through 139 Processing helix chain 'g' and resid 148 through 159 removed outlier: 4.197A pdb=" N LYS g 153 " --> pdb=" O ALA g 149 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU g 154 " --> pdb=" O ALA g 150 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N SER g 158 " --> pdb=" O LEU g 154 " (cutoff:3.500A) Processing helix chain 'g' and resid 163 through 165 No H-bonds generated for 'chain 'g' and resid 163 through 165' Processing helix chain 'g' and resid 168 through 182 removed outlier: 3.848A pdb=" N GLU g 173 " --> pdb=" O GLU g 169 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA g 178 " --> pdb=" O LEU g 174 " (cutoff:3.500A) Processing helix chain 'g' and resid 267 through 290 removed outlier: 3.509A pdb=" N LEU g 273 " --> pdb=" O TRP g 269 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N VAL g 290 " --> pdb=" O GLN g 286 " (cutoff:3.500A) Processing helix chain 'g' and resid 303 through 308 removed outlier: 3.969A pdb=" N HIS g 307 " --> pdb=" O ASP g 303 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N TYR g 308 " --> pdb=" O LEU g 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 303 through 308' Processing helix chain 'g' and resid 322 through 332 Processing helix chain 'g' and resid 446 through 468 removed outlier: 3.877A pdb=" N ALA g 463 " --> pdb=" O ALA g 459 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN g 465 " --> pdb=" O ALA g 461 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N VAL g 466 " --> pdb=" O VAL g 462 " (cutoff:3.500A) Processing helix chain 'g' and resid 478 through 494 removed outlier: 3.517A pdb=" N LYS g 490 " --> pdb=" O LYS g 486 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N LYS g 492 " --> pdb=" O ALA g 488 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLN g 493 " --> pdb=" O GLU g 489 " (cutoff:3.500A) Processing helix chain 'g' and resid 497 through 520 removed outlier: 4.052A pdb=" N TRP g 500 " --> pdb=" O ILE g 497 " (cutoff:3.500A) Proline residue: g 501 - end of helix removed outlier: 3.511A pdb=" N VAL g 505 " --> pdb=" O TYR g 502 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N MET g 509 " --> pdb=" O ALA g 506 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N CYS g 511 " --> pdb=" O ALA g 508 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ILE g 512 " --> pdb=" O MET g 509 " (cutoff:3.500A) Proline residue: g 513 - end of helix Processing helix chain 'g' and resid 524 through 537 removed outlier: 3.615A 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 Processing helix chain 'h' and resid 23 through 41 removed outlier: 3.915A pdb=" N ALA h 39 " --> pdb=" O ALA h 35 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU h 40 " --> pdb=" O VAL h 36 " (cutoff:3.500A) Processing helix chain 'h' and resid 66 through 72 removed outlier: 3.592A pdb=" N LEU h 70 " --> pdb=" O GLY h 66 " (cutoff:3.500A) Processing helix chain 'h' and resid 78 through 93 removed outlier: 4.373A pdb=" N LEU h 83 " --> pdb=" O ALA h 79 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL h 84 " --> pdb=" O ALA h 80 " (cutoff:3.500A) Processing helix chain 'h' and resid 98 through 111 removed outlier: 3.834A 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 142 removed outlier: 3.710A pdb=" N LYS h 127 " --> pdb=" O HIS h 123 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N SER h 134 " --> pdb=" O ARG h 130 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU h 135 " --> pdb=" O LYS h 131 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLU h 138 " --> pdb=" O SER h 134 " (cutoff:3.500A) Processing helix chain 'h' and resid 155 through 165 removed outlier: 3.719A pdb=" N GLU h 159 " --> pdb=" O ARG h 155 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N THR h 164 " --> pdb=" O ARG h 160 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ALA h 165 " --> pdb=" O CYS h 161 " (cutoff:3.500A) Processing helix chain 'h' and resid 175 through 188 removed outlier: 4.611A pdb=" N LYS h 180 " --> pdb=" O ASP h 176 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N MET h 181 " --> pdb=" O PHE h 177 " (cutoff:3.500A) removed outlier: 3.557A 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 264 through 288 removed outlier: 3.639A pdb=" N GLN h 268 " --> pdb=" O VAL h 264 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ALA h 269 " --> pdb=" O GLU h 265 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLU h 274 " --> pdb=" O ILE h 270 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N TRP h 275 " --> pdb=" O VAL h 271 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N THR h 288 " --> pdb=" O GLN h 284 " (cutoff:3.500A) Processing helix chain 'h' and resid 301 through 309 removed outlier: 3.545A pdb=" N GLN h 305 " --> pdb=" O ASP h 301 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP h 309 " --> pdb=" O GLN h 305 " (cutoff:3.500A) Processing helix chain 'h' and resid 320 through 330 removed outlier: 3.529A 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: 3.778A pdb=" N ALA h 387 " --> pdb=" O GLU h 383 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU h 404 " --> pdb=" O VAL h 400 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLN h 405 " --> pdb=" O LYS h 401 " (cutoff:3.500A) Processing helix chain 'h' and resid 415 through 428 Processing helix chain 'h' and resid 434 through 457 removed outlier: 3.636A pdb=" N ILE h 438 " --> pdb=" O LYS h 434 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL h 448 " --> pdb=" O LYS h 444 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ILE h 449 " --> pdb=" O ALA h 445 " (cutoff:3.500A) Proline residue: h 450 - end of helix removed outlier: 3.673A pdb=" N LEU h 453 " --> pdb=" O ILE h 449 " (cutoff:3.500A) Processing helix chain 'h' and resid 461 through 471 Processing helix chain 'h' and resid 491 through 494 No H-bonds generated for 'chain 'h' and resid 491 through 494' Processing helix chain 'h' and resid 500 through 518 removed outlier: 3.940A pdb=" N ILE h 517 " --> pdb=" O ALA h 513 " (cutoff:3.500A) Processing helix chain 'p' and resid 50 through 57 removed outlier: 4.058A pdb=" N ARG p 55 " --> pdb=" O GLN p 51 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LEU p 56 " --> pdb=" O HIS p 52 " (cutoff:3.500A) Processing helix chain 'p' and resid 61 through 68 removed outlier: 3.980A pdb=" N GLU p 65 " --> pdb=" O LEU p 61 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N GLU p 66 " --> pdb=" O SER p 62 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LEU p 67 " --> pdb=" O ASP p 63 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N GLU p 68 " --> pdb=" O LEU p 64 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 61 through 68' Processing helix chain 'p' and resid 73 through 92 removed outlier: 3.979A pdb=" N TYR p 79 " --> pdb=" O PHE p 75 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS p 82 " --> pdb=" O ALA p 78 " (cutoff:3.500A) Processing helix chain 'p' and resid 104 through 116 removed outlier: 3.645A pdb=" N ASN p 108 " --> pdb=" O LYS p 104 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N LYS p 109 " --> pdb=" O PRO p 105 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N THR p 112 " --> pdb=" O ASN p 108 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA p 114 " --> pdb=" O GLU p 110 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER p 115 " --> pdb=" O VAL p 111 " (cutoff:3.500A) Processing helix chain 'p' and resid 148 through 163 removed outlier: 3.742A pdb=" N LYS p 163 " --> pdb=" O SER p 159 " (cutoff:3.500A) Processing helix chain 'p' and resid 209 through 211 No H-bonds generated for 'chain 'p' and resid 209 through 211' Processing helix chain 'p' and resid 214 through 223 Processing helix chain 'p' and resid 241 through 250 Processing helix chain 'q' and resid 9 through 12 removed outlier: 4.117A pdb=" N GLY q 12 " --> pdb=" O PRO q 9 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 9 through 12' Processing helix chain 'q' and resid 27 through 44 removed outlier: 3.693A pdb=" N ALA q 33 " --> pdb=" O ILE q 29 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ARG q 36 " --> pdb=" O ILE q 32 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N GLU q 37 " --> pdb=" O ALA q 33 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N LEU q 38 " --> pdb=" O ALA q 34 " (cutoff:3.500A) Processing helix chain 'q' and resid 69 through 74 removed outlier: 4.030A pdb=" N GLU q 74 " --> pdb=" O THR q 70 " (cutoff:3.500A) Processing helix chain 'q' and resid 80 through 95 removed outlier: 3.651A pdb=" N VAL q 84 " --> pdb=" O PRO q 80 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N LEU q 85 " --> pdb=" O ALA q 81 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLN q 92 " --> pdb=" O ALA q 88 " (cutoff:3.500A) Processing helix chain 'q' and resid 100 through 120 removed outlier: 3.620A pdb=" N GLU q 109 " --> pdb=" O ILE q 105 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU q 111 " --> pdb=" O ALA q 107 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N GLU q 115 " --> pdb=" O LEU q 111 " (cutoff:3.500A) removed outlier: 5.124A pdb=" N LYS q 116 " --> pdb=" O ASN q 112 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N LEU q 117 " --> pdb=" O VAL q 113 " (cutoff:3.500A) Processing helix chain 'q' and resid 124 through 141 Processing helix chain 'q' and resid 157 through 161 removed outlier: 3.571A pdb=" N LYS q 161 " --> pdb=" O GLU q 158 " (cutoff:3.500A) Processing helix chain 'q' and resid 163 through 169 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 270 through 293 removed outlier: 3.570A pdb=" N ASP q 275 " --> pdb=" O GLN q 271 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER q 277 " --> pdb=" O MET q 273 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N LYS q 278 " --> pdb=" O LEU q 274 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLU q 280 " --> pdb=" O PHE q 276 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLU q 281 " --> pdb=" O SER q 277 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N MET q 287 " --> pdb=" O GLN q 283 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N GLU q 290 " --> pdb=" O ALA q 286 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ILE q 291 " --> pdb=" O MET q 287 " (cutoff:3.500A) Processing helix chain 'q' and resid 307 through 316 removed outlier: 3.564A pdb=" N TYR q 312 " --> pdb=" O LEU q 308 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ARG q 315 " --> pdb=" O HIS q 311 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N TYR q 316 " --> pdb=" O TYR q 312 " (cutoff:3.500A) Processing helix chain 'q' and resid 327 through 336 removed outlier: 4.111A pdb=" N ARG q 331 " --> pdb=" O PHE q 327 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU q 332 " --> pdb=" O GLU q 328 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N CYS q 333 " --> pdb=" O LEU q 329 " (cutoff:3.500A) Processing helix chain 'q' and resid 391 through 412 removed outlier: 3.958A pdb=" N ASP q 396 " --> pdb=" O ASN q 392 " (cutoff:3.500A) Processing helix chain 'q' and resid 426 through 438 Processing helix chain 'q' and resid 444 through 466 removed outlier: 3.892A pdb=" N LEU q 447 " --> pdb=" O LEU q 444 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS q 450 " --> pdb=" O LEU q 447 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLN q 451 " --> pdb=" O ALA q 448 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA q 455 " --> pdb=" O PHE q 452 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N VAL q 458 " --> pdb=" O ALA q 455 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL q 459 " --> pdb=" O PHE q 456 " (cutoff:3.500A) Proline residue: q 460 - end of helix removed outlier: 3.613A pdb=" N GLU q 465 " --> pdb=" O THR q 462 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N THR q 466 " --> pdb=" O LEU q 463 " (cutoff:3.500A) Processing helix chain 'q' and resid 471 through 482 Proline residue: q 476 - end of helix removed outlier: 3.512A pdb=" N TYR q 479 " --> pdb=" O LEU q 475 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA q 480 " --> pdb=" O PRO q 476 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ALA q 481 " --> pdb=" O ASN q 477 " (cutoff:3.500A) removed outlier: 3.613A 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 521 through 540 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 17 through 36 removed outlier: 5.037A pdb=" N THR z 35 " --> pdb=" O SER z 31 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ASN z 36 " --> 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: 3.746A pdb=" N LEU z 75 " --> pdb=" O PRO z 71 " (cutoff:3.500A) Processing helix chain 'z' and resid 91 through 109 removed outlier: 3.760A pdb=" N PHE z 108 " --> pdb=" O GLN z 104 " (cutoff:3.500A) Processing helix chain 'z' and resid 115 through 136 removed outlier: 4.214A pdb=" N GLU z 135 " --> pdb=" O LYS z 131 " (cutoff:3.500A) Processing helix chain 'z' and resid 147 through 158 removed outlier: 3.605A pdb=" N SER z 157 " --> pdb=" O VAL z 153 " (cutoff:3.500A) Processing helix chain 'z' and resid 164 through 178 removed outlier: 3.552A pdb=" N VAL z 169 " --> pdb=" O ASP z 165 " (cutoff:3.500A) Proline residue: z 172 - end of helix removed outlier: 3.532A pdb=" N THR z 175 " --> pdb=" O THR z 171 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N VAL z 178 " --> pdb=" O VAL z 174 " (cutoff:3.500A) 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: 4.163A pdb=" N ASP z 260 " --> pdb=" O ASP z 257 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LYS z 261 " --> pdb=" O GLN z 258 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N PHE z 269 " --> pdb=" O GLU z 266 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA z 272 " --> pdb=" O PHE z 269 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LYS z 273 " --> pdb=" O VAL z 270 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU z 274 " --> pdb=" O ASP z 271 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LYS z 275 " --> pdb=" O ALA z 272 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LYS z 276 " --> pdb=" O LYS z 273 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP z 279 " --> pdb=" O LYS z 276 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN z 282 " --> pdb=" O ASP z 279 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLU z 283 " --> pdb=" O LEU z 280 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL z 284 " --> pdb=" O LYS z 281 " (cutoff:3.500A) Processing helix chain 'z' and resid 306 through 311 Processing helix chain 'z' and resid 324 through 332 removed outlier: 4.059A pdb=" N GLN z 329 " --> pdb=" O MET z 325 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU z 330 " --> pdb=" O GLU z 326 " (cutoff:3.500A) Processing helix chain 'z' and resid 386 through 407 removed outlier: 4.216A pdb=" N ARG z 400 " --> pdb=" O ARG z 396 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA z 401 " --> pdb=" O ASP z 397 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N VAL z 405 " --> pdb=" O ALA z 401 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LEU z 406 " --> pdb=" O VAL z 402 " (cutoff:3.500A) Processing helix chain 'z' and resid 417 through 425 removed outlier: 3.958A pdb=" N ARG z 424 " --> pdb=" O ILE z 420 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N TYR z 425 " --> pdb=" O ALA z 421 " (cutoff:3.500A) Processing helix chain 'z' and resid 440 through 462 removed outlier: 3.516A pdb=" N LEU z 451 " --> pdb=" O PHE z 447 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N LEU z 452 " --> pdb=" O ALA z 448 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N VAL z 453 " --> pdb=" O GLU z 449 " (cutoff:3.500A) removed outlier: 5.432A 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: 3.788A pdb=" N MET z 472 " --> pdb=" O ASP z 468 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N VAL z 473 " --> pdb=" O VAL z 469 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP z 479 " --> pdb=" O ASP z 475 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLN z 481 " --> pdb=" O LEU z 477 " (cutoff:3.500A) removed outlier: 4.163A 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 529 Processing sheet with id= A, first strand: chain 'A' and resid 51 through 54 removed outlier: 4.521A pdb=" N LYS A 51 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N THR A 63 " --> pdb=" O LYS A 51 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 189 through 191 removed outlier: 3.885A pdb=" N THR A 189 " --> pdb=" O LYS A 197 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N LYS A 197 " --> pdb=" O THR A 189 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 205 through 207 removed outlier: 7.654A pdb=" N ILE A 385 " --> pdb=" O LEU A 206 " (cutoff:3.500A) No H-bonds generated for sheet with id= C Processing sheet with id= D, first strand: chain 'A' and resid 223 through 225 removed outlier: 3.570A pdb=" N CYS A 371 " --> pdb=" O ALA A 364 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 244 through 247 removed outlier: 7.087A pdb=" N VAL A 295 " --> pdb=" O ALA A 245 " (cutoff:3.500A) removed outlier: 8.208A pdb=" N LEU A 247 " --> pdb=" O VAL A 295 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N LEU A 297 " --> pdb=" O LEU A 247 " (cutoff:3.500A) No H-bonds generated for sheet with id= E Processing sheet with id= F, first strand: chain 'B' and resid 11 through 13 Processing sheet with id= G, first strand: chain 'B' and resid 44 through 46 removed outlier: 4.094A pdb=" N LYS B 44 " --> pdb=" O THR B 57 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N THR B 57 " --> pdb=" O LYS B 44 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 193 through 196 removed outlier: 7.531A pdb=" N CYS B 365 " --> pdb=" O GLN B 194 " (cutoff:3.500A) removed outlier: 8.466A pdb=" N ILE B 196 " --> pdb=" O CYS B 365 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ILE B 367 " --> pdb=" O ILE B 196 " (cutoff:3.500A) No H-bonds generated for sheet with id= H Processing sheet with id= I, first strand: chain 'B' and resid 231 through 234 removed outlier: 7.144A pdb=" N THR B 283 " --> pdb=" O LEU B 232 " (cutoff:3.500A) removed outlier: 8.661A pdb=" N ALA B 234 " --> pdb=" O THR B 283 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ILE B 285 " --> pdb=" O ALA B 234 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N ASN B 304 " --> pdb=" O PHE B 284 " (cutoff:3.500A) removed outlier: 7.699A pdb=" N ASN B 286 " --> pdb=" O ASN B 304 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N ILE B 306 " --> pdb=" O ASN B 286 " (cutoff:3.500A) No H-bonds generated for sheet with id= I Processing sheet with id= J, first strand: chain 'B' and resid 342 through 348 removed outlier: 3.630A pdb=" N VAL B 342 " --> pdb=" O SER B 357 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N SER B 357 " --> pdb=" O VAL B 342 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU B 348 " --> pdb=" O GLN B 351 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N GLN B 351 " --> pdb=" O LEU B 348 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'B' and resid 470 through 473 Processing sheet with id= L, first strand: chain 'D' and resid 46 through 49 removed outlier: 3.766A pdb=" N ILE D 56 " --> pdb=" O ILE D 48 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'D' and resid 194 through 197 removed outlier: 7.198A pdb=" N VAL D 375 " --> pdb=" O ARG D 195 " (cutoff:3.500A) removed outlier: 8.424A pdb=" N VAL D 197 " --> pdb=" O VAL D 375 " (cutoff:3.500A) removed outlier: 7.239A pdb=" N VAL D 377 " --> pdb=" O VAL D 197 " (cutoff:3.500A) No H-bonds generated for sheet with id= M Processing sheet with id= N, first strand: chain 'D' and resid 228 through 230 removed outlier: 3.827A pdb=" N LEU D 349 " --> pdb=" O THR D 364 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLU D 351 " --> pdb=" O ARG D 362 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG D 362 " --> pdb=" O GLU D 351 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE D 353 " --> pdb=" O ILE D 360 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ILE D 360 " --> pdb=" O ILE D 353 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'D' and resid 234 through 237 removed outlier: 6.260A pdb=" N VAL D 285 " --> pdb=" O GLY D 235 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N ILE D 237 " --> pdb=" O VAL D 285 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N LEU D 287 " --> pdb=" O ILE D 237 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N MET D 311 " --> pdb=" O LEU D 286 " (cutoff:3.500A) removed outlier: 7.470A pdb=" N ILE D 288 " --> pdb=" O MET D 311 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N VAL D 313 " --> pdb=" O ILE D 288 " (cutoff:3.500A) No H-bonds generated for sheet with id= O Processing sheet with id= P, first strand: chain 'D' and resid 410 through 412 Processing sheet with id= Q, first strand: chain 'D' and resid 481 through 483 removed outlier: 3.543A pdb=" N SER D 483 " --> pdb=" O GLY D 488 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLY D 488 " --> pdb=" O SER D 483 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'E' and resid 72 through 75 Processing sheet with id= S, first strand: chain 'E' and resid 228 through 230 removed outlier: 6.638A pdb=" N VAL E 408 " --> pdb=" O ARG E 229 " (cutoff:3.500A) No H-bonds generated for sheet with id= S Processing sheet with id= T, first strand: chain 'E' and resid 238 through 240 removed outlier: 3.592A pdb=" N LYS E 238 " --> pdb=" O PHE E 407 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N PHE E 407 " --> pdb=" O LYS E 238 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ILE E 240 " --> pdb=" O THR E 405 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR E 405 " --> pdb=" O ILE E 240 " (cutoff:3.500A) No H-bonds generated for sheet with id= T Processing sheet with id= U, first strand: chain 'E' and resid 270 through 272 Processing sheet with id= V, first strand: chain 'E' and resid 379 through 383 removed outlier: 3.720A pdb=" N ARG E 379 " --> pdb=" O GLU E 396 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLU E 396 " --> pdb=" O ARG E 379 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TYR E 381 " --> pdb=" O ILE E 394 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N GLN E 383 " --> pdb=" O MET E 392 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N MET E 392 " --> pdb=" O GLN E 383 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'G' and resid 46 through 48 Processing sheet with id= X, first strand: chain 'G' and resid 222 through 224 removed outlier: 3.686A pdb=" N VAL G 223 " --> pdb=" O LEU G 368 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU G 368 " --> pdb=" O VAL G 223 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N PHE G 365 " --> pdb=" O GLU G 358 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'G' and resid 243 through 246 removed outlier: 6.821A pdb=" N LEU G 294 " --> pdb=" O VAL G 244 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N LEU G 246 " --> pdb=" O LEU G 294 " (cutoff:3.500A) removed outlier: 6.290A pdb=" N ILE G 296 " --> pdb=" O LEU G 246 " (cutoff:3.500A) No H-bonds generated for sheet with id= Y Processing sheet with id= Z, first strand: chain 'G' and resid 472 through 474 removed outlier: 3.693A pdb=" N GLU G 561 " --> pdb=" O SER G 473 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'G' and resid 542 through 544 Processing sheet with id= AB, first strand: chain 'H' and resid 51 through 54 Processing sheet with id= AC, first strand: chain 'H' and resid 203 through 205 removed outlier: 6.321A pdb=" N LEU H 378 " --> pdb=" O ILE H 204 " (cutoff:3.500A) No H-bonds generated for sheet with id= AC Processing sheet with id= AD, first strand: chain 'H' and resid 219 through 221 removed outlier: 4.113A pdb=" N PHE H 220 " --> pdb=" O ASN H 363 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN H 363 " --> pdb=" O PHE H 220 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N TYR H 362 " --> pdb=" O MET H 355 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N MET H 355 " --> pdb=" O TYR H 362 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU H 364 " --> pdb=" O GLU H 353 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N GLU H 353 " --> pdb=" O LEU H 364 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N GLN H 366 " --> pdb=" O LEU H 351 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LEU H 351 " --> pdb=" O GLN H 366 " (cutoff:3.500A) No H-bonds generated for sheet with id= AD Processing sheet with id= AE, first strand: chain 'H' and resid 241 through 244 removed outlier: 6.198A pdb=" N ILE H 292 " --> pdb=" O LEU H 242 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N LEU H 244 " --> pdb=" O ILE H 292 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N LEU H 294 " --> pdb=" O LEU H 244 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N PHE H 313 " --> pdb=" O VAL H 293 " (cutoff:3.500A) removed outlier: 8.955A pdb=" N SER H 295 " --> pdb=" O PHE H 313 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N ALA H 315 " --> pdb=" O SER H 295 " (cutoff:3.500A) No H-bonds generated for sheet with id= AE Processing sheet with id= AF, first strand: chain 'H' and resid 479 through 482 removed outlier: 3.575A pdb=" N GLY H 480 " --> pdb=" O GLY H 489 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLY H 489 " --> pdb=" O GLY H 480 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ASN H 487 " --> pdb=" O VAL H 482 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'Q' and resid 19 through 22 Processing sheet with id= AH, first strand: chain 'Q' and resid 53 through 56 removed outlier: 3.510A pdb=" N THR Q 65 " --> pdb=" O LYS Q 53 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ILE Q 55 " --> pdb=" O ILE Q 63 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE Q 63 " --> pdb=" O ILE Q 55 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'Q' and resid 208 through 213 removed outlier: 3.669A pdb=" N ILE Q 384 " --> pdb=" O ARG Q 208 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N VAL Q 210 " --> pdb=" O ILE Q 384 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LEU Q 386 " --> pdb=" O VAL Q 210 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ILE Q 212 " --> pdb=" O LEU Q 386 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY Q 388 " --> pdb=" O ILE Q 212 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR Q 383 " --> pdb=" O ILE Q 223 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N THR Q 221 " --> pdb=" O ILE Q 385 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'Q' and resid 353 through 355 removed outlier: 3.933A pdb=" N VAL Q 355 " --> pdb=" O HIS Q 245 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLU Q 297 " --> pdb=" O LYS Q 246 " (cutoff:3.500A) removed outlier: 8.208A pdb=" N ALA Q 248 " --> pdb=" O GLU Q 297 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ILE Q 299 " --> pdb=" O ALA Q 248 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N LEU Q 319 " --> pdb=" O ILE Q 299 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ALA Q 301 " --> pdb=" O LEU Q 319 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N LEU Q 321 " --> pdb=" O ALA Q 301 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'Q' and resid 360 through 362 removed outlier: 3.844A pdb=" N MET Q 361 " --> pdb=" O VAL Q 368 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N VAL Q 368 " --> pdb=" O MET Q 361 " (cutoff:3.500A) No H-bonds generated for sheet with id= AK Processing sheet with id= AL, first strand: chain 'Q' and resid 419 through 421 Processing sheet with id= AM, first strand: chain 'Z' and resid 11 through 14 removed outlier: 4.486A pdb=" N GLU Z 11 " --> pdb=" O ARG Z 535 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG Z 535 " --> pdb=" O GLU Z 11 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'Z' and resid 45 through 47 removed outlier: 3.632A pdb=" N LYS Z 54 " --> pdb=" O LEU Z 46 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'Z' and resid 208 through 210 removed outlier: 4.037A pdb=" N THR Z 208 " --> pdb=" O LEU Z 379 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N LEU Z 379 " --> pdb=" O THR Z 208 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ILE Z 210 " --> pdb=" O THR Z 377 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'Z' and resid 230 through 236 removed outlier: 3.649A pdb=" N TYR Z 232 " --> pdb=" O GLY Z 292 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL Z 294 " --> pdb=" O TYR Z 232 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU Z 236 " --> pdb=" O ILE Z 296 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU Z 315 " --> pdb=" O ILE Z 295 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ASN Z 297 " --> pdb=" O LEU Z 315 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N LEU Z 317 " --> pdb=" O ASN Z 297 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'Z' and resid 353 through 359 Processing sheet with id= AR, first strand: chain 'Z' and resid 490 through 492 removed outlier: 3.527A pdb=" N ASP Z 497 " --> pdb=" O ASP Z 492 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'a' and resid 18 through 20 removed outlier: 3.762A pdb=" N THR a 546 " --> pdb=" O GLU a 18 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ILE a 20 " --> pdb=" O MET a 544 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N MET a 544 " --> pdb=" O ILE a 20 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'a' and resid 51 through 54 Processing sheet with id= AU, first strand: chain 'a' and resid 188 through 191 removed outlier: 3.840A pdb=" N LYS a 197 " --> pdb=" O THR a 189 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'a' and resid 204 through 209 removed outlier: 3.745A pdb=" N GLY a 389 " --> pdb=" O ALA a 208 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'a' and resid 244 through 247 removed outlier: 6.829A pdb=" N VAL a 295 " --> pdb=" O ALA a 245 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N LEU a 247 " --> pdb=" O VAL a 295 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N LEU a 297 " --> pdb=" O LEU a 247 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N MET a 316 " --> pdb=" O VAL a 296 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N THR a 298 " --> pdb=" O MET a 316 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N VAL a 318 " --> pdb=" O THR a 298 " (cutoff:3.500A) No H-bonds generated for sheet with id= AW Processing sheet with id= AX, first strand: chain 'a' and resid 360 through 365 Processing sheet with id= AY, first strand: chain 'a' and resid 418 through 420 Processing sheet with id= AZ, first strand: chain 'a' and resid 500 through 503 removed outlier: 3.744A pdb=" N GLY a 501 " --> pdb=" O VAL a 510 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL a 510 " --> pdb=" O GLY a 501 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'b' and resid 11 through 14 removed outlier: 3.576A pdb=" N THR b 11 " --> pdb=" O ARG b 516 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'b' and resid 44 through 47 removed outlier: 3.661A pdb=" N LYS b 44 " --> pdb=" O THR b 57 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'b' and resid 193 through 196 removed outlier: 7.390A pdb=" N CYS b 365 " --> pdb=" O GLN b 194 " (cutoff:3.500A) removed outlier: 8.487A pdb=" N ILE b 196 " --> pdb=" O CYS b 365 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N ILE b 367 " --> pdb=" O ILE b 196 " (cutoff:3.500A) No H-bonds generated for sheet with id= BC Processing sheet with id= BD, first strand: chain 'b' and resid 283 through 285 removed outlier: 6.333A pdb=" N ASN b 304 " --> pdb=" O PHE b 284 " (cutoff:3.500A) No H-bonds generated for sheet with id= BD Processing sheet with id= BE, first strand: chain 'b' and resid 400 through 402 Processing sheet with id= BF, first strand: chain 'b' and resid 470 through 473 Processing sheet with id= BG, first strand: chain 'd' and resid 46 through 49 Processing sheet with id= BH, first strand: chain 'd' and resid 194 through 200 removed outlier: 7.185A pdb=" N VAL d 375 " --> pdb=" O ARG d 195 " (cutoff:3.500A) removed outlier: 8.096A pdb=" N VAL d 197 " --> pdb=" O VAL d 375 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N VAL d 377 " --> pdb=" O VAL d 197 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N LYS d 199 " --> pdb=" O VAL d 377 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N ILE d 379 " --> pdb=" O LYS d 199 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N SER d 376 " --> pdb=" O ILE d 210 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N VAL d 378 " --> pdb=" O GLU d 208 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N GLU d 208 " --> pdb=" O VAL d 378 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'd' and resid 234 through 237 removed outlier: 6.369A pdb=" N VAL d 285 " --> pdb=" O GLY d 235 " (cutoff:3.500A) removed outlier: 7.063A pdb=" N ILE d 237 " --> pdb=" O VAL d 285 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N LEU d 287 " --> pdb=" O ILE d 237 " (cutoff:3.500A) No H-bonds generated for sheet with id= BI Processing sheet with id= BJ, first strand: chain 'd' and resid 349 through 355 removed outlier: 3.863A pdb=" N LEU d 349 " --> pdb=" O THR d 364 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER d 358 " --> pdb=" O SER d 355 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain 'd' and resid 410 through 412 Processing sheet with id= BL, first strand: chain 'd' and resid 480 through 483 Processing sheet with id= BM, first strand: chain 'e' and resid 72 through 75 Processing sheet with id= BN, first strand: chain 'e' and resid 224 through 228 removed outlier: 6.402A pdb=" N VAL e 404 " --> pdb=" O LYS e 225 " (cutoff:3.500A) removed outlier: 7.767A pdb=" N GLN e 227 " --> pdb=" O VAL e 404 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N CYS e 406 " --> pdb=" O GLN e 227 " (cutoff:3.500A) No H-bonds generated for sheet with id= BN Processing sheet with id= BO, first strand: chain 'e' and resid 269 through 271 removed outlier: 6.320A pdb=" N VAL e 320 " --> pdb=" O ALA e 270 " (cutoff:3.500A) No H-bonds generated for sheet with id= BO Processing sheet with id= BP, first strand: chain 'g' and resid 46 through 48 removed outlier: 3.604A pdb=" N LEU g 48 " --> pdb=" O VAL g 56 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL g 56 " --> pdb=" O LEU g 48 " (cutoff:3.500A) Processing sheet with id= BQ, first strand: chain 'g' and resid 205 through 209 Processing sheet with id= BR, first strand: chain 'g' and resid 243 through 246 removed outlier: 6.870A pdb=" N LEU g 294 " --> pdb=" O VAL g 244 " (cutoff:3.500A) removed outlier: 8.076A pdb=" N LEU g 246 " --> pdb=" O LEU g 294 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N ILE g 296 " --> pdb=" O LEU g 246 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N SER g 315 " --> pdb=" O VAL g 295 " (cutoff:3.500A) removed outlier: 7.392A pdb=" N THR g 297 " --> pdb=" O SER g 315 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N LEU g 317 " --> pdb=" O THR g 297 " (cutoff:3.500A) No H-bonds generated for sheet with id= BR Processing sheet with id= BS, first strand: chain 'g' and resid 356 through 358 removed outlier: 3.989A pdb=" N LYS g 356 " --> pdb=" O PHE g 367 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N PHE g 365 " --> pdb=" O GLU g 358 " (cutoff:3.500A) Processing sheet with id= BT, first strand: chain 'g' and resid 472 through 474 Processing sheet with id= BU, first strand: chain 'h' and resid 51 through 54 Processing sheet with id= BV, first strand: chain 'h' and resid 241 through 244 removed outlier: 6.396A pdb=" N ILE h 292 " --> pdb=" O LEU h 242 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LEU h 244 " --> pdb=" O ILE h 292 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N LEU h 294 " --> pdb=" O LEU h 244 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N PHE h 313 " --> pdb=" O VAL h 293 " (cutoff:3.500A) removed outlier: 8.623A pdb=" N SER h 295 " --> pdb=" O PHE h 313 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N ALA h 315 " --> pdb=" O SER h 295 " (cutoff:3.500A) No H-bonds generated for sheet with id= BV Processing sheet with id= BW, first strand: chain 'h' and resid 351 through 356 removed outlier: 3.579A pdb=" N MET h 355 " --> pdb=" O TYR h 362 " (cutoff:3.500A) Processing sheet with id= BX, first strand: chain 'p' and resid 137 through 142 removed outlier: 3.769A pdb=" N THR p 188 " --> pdb=" O LEU p 142 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU p 189 " --> pdb=" O MET p 201 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS p 199 " --> pdb=" O VAL p 191 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N TYR p 193 " --> pdb=" O VAL p 197 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N VAL p 197 " --> pdb=" O TYR p 193 " (cutoff:3.500A) Processing sheet with id= BY, first strand: chain 'q' and resid 53 through 56 removed outlier: 3.755A pdb=" N LYS q 53 " --> pdb=" O THR q 65 " (cutoff:3.500A) Processing sheet with id= BZ, first strand: chain 'q' and resid 207 through 213 removed outlier: 6.697A pdb=" N SER q 382 " --> pdb=" O ARG q 208 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N VAL q 210 " --> pdb=" O SER q 382 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N ILE q 384 " --> pdb=" O VAL q 210 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N ILE q 212 " --> pdb=" O ILE q 384 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N LEU q 386 " --> pdb=" O ILE q 212 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE q 385 " --> pdb=" O THR q 221 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N THR q 221 " --> pdb=" O ILE q 385 " (cutoff:3.500A) Processing sheet with id= CA, first strand: chain 'q' and resid 319 through 321 removed outlier: 3.562A pdb=" N LEU q 321 " --> pdb=" O ILE q 299 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N LYS q 246 " --> pdb=" O GLU q 297 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ILE q 299 " --> pdb=" O LYS q 246 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ALA q 248 " --> pdb=" O ILE q 299 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N ALA q 301 " --> pdb=" O ALA q 248 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N PHE q 250 " --> pdb=" O ALA q 301 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'q' and resid 359 through 362 removed outlier: 3.558A pdb=" N MET q 361 " --> pdb=" O VAL q 368 " (cutoff:3.500A) Processing sheet with id= CC, first strand: chain 'q' and resid 419 through 421 Processing sheet with id= CD, first strand: chain 'z' and resid 11 through 14 removed outlier: 4.413A pdb=" N GLU z 11 " --> pdb=" O ARG z 535 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ARG z 535 " --> pdb=" O GLU z 11 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU z 13 " --> pdb=" O LEU z 533 " (cutoff:3.500A) Processing sheet with id= CE, first strand: chain 'z' and resid 195 through 200 removed outlier: 3.889A pdb=" N MET z 197 " --> pdb=" O ILE z 378 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N MET z 199 " --> pdb=" O ILE z 380 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLY z 382 " --> pdb=" O MET z 199 " (cutoff:3.500A) Processing sheet with id= CF, first strand: chain 'z' and resid 293 through 296 removed outlier: 3.596A pdb=" N LEU z 315 " --> pdb=" O PHE z 293 " (cutoff:3.500A) Processing sheet with id= CG, first strand: chain 'z' and resid 353 through 359 removed outlier: 3.599A pdb=" N GLU z 362 " --> pdb=" O ILE z 359 " (cutoff:3.500A) 2546 hydrogen bonds defined for protein. 7032 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: 23.15 Time building geometry restraints manager: 22.69 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.29: 11780 1.29 - 1.42: 14430 1.42 - 1.55: 40943 1.55 - 1.68: 85 1.68 - 1.81: 582 Bond restraints: 67820 Sorted by residual: bond pdb=" CA ASP E 521 " pdb=" C ASP E 521 " ideal model delta sigma weight residual 1.527 1.431 0.096 1.34e-02 5.57e+03 5.14e+01 bond pdb=" CA ASP Q 511 " pdb=" C ASP Q 511 " ideal model delta sigma weight residual 1.523 1.430 0.093 1.34e-02 5.57e+03 4.81e+01 bond pdb=" CA VAL Q 509 " pdb=" C VAL Q 509 " ideal model delta sigma weight residual 1.523 1.444 0.079 1.16e-02 7.43e+03 4.60e+01 bond pdb=" C LEU A 305 " pdb=" O LEU A 305 " ideal model delta sigma weight residual 1.236 1.313 -0.077 1.15e-02 7.56e+03 4.49e+01 bond pdb=" CA ARG A 498 " pdb=" C ARG A 498 " ideal model delta sigma weight residual 1.523 1.433 0.090 1.34e-02 5.57e+03 4.48e+01 ... (remaining 67815 not shown) Histogram of bond angle deviations from ideal: 81.40 - 92.61: 2 92.61 - 103.82: 710 103.82 - 115.02: 42915 115.02 - 126.23: 47345 126.23 - 137.43: 565 Bond angle restraints: 91537 Sorted by residual: angle pdb=" N VAL a 148 " pdb=" CA VAL a 148 " pdb=" C VAL a 148 " ideal model delta sigma weight residual 110.42 93.66 16.76 9.60e-01 1.09e+00 3.05e+02 angle pdb=" N THR a 155 " pdb=" CA THR a 155 " pdb=" C THR a 155 " ideal model delta sigma weight residual 114.64 90.16 24.48 1.52e+00 4.33e-01 2.59e+02 angle pdb=" N ILE Q 512 " pdb=" CA ILE Q 512 " pdb=" C ILE Q 512 " ideal model delta sigma weight residual 112.29 98.68 13.61 9.40e-01 1.13e+00 2.10e+02 angle pdb=" N LYS Q 491 " pdb=" CA LYS Q 491 " pdb=" C LYS Q 491 " ideal model delta sigma weight residual 110.80 81.40 29.40 2.13e+00 2.20e-01 1.90e+02 angle pdb=" N ASN b 235 " pdb=" CA ASN b 235 " pdb=" C ASN b 235 " ideal model delta sigma weight residual 112.97 101.18 11.79 1.06e+00 8.90e-01 1.24e+02 ... (remaining 91532 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 31.18: 41442 31.18 - 62.36: 505 62.36 - 93.54: 32 93.54 - 124.72: 7 124.72 - 155.90: 3 Dihedral angle restraints: 41989 sinusoidal: 16992 harmonic: 24997 Sorted by residual: dihedral pdb=" C LYS Q 491 " pdb=" N LYS Q 491 " pdb=" CA LYS Q 491 " pdb=" CB LYS Q 491 " ideal model delta harmonic sigma weight residual -122.60 -104.81 -17.79 0 2.50e+00 1.60e-01 5.06e+01 dihedral pdb=" O2A ADP b 601 " pdb=" O3A ADP b 601 " pdb=" PA ADP b 601 " pdb=" PB ADP b 601 " ideal model delta sinusoidal sigma weight residual -60.00 95.90 -155.90 1 2.00e+01 2.50e-03 4.59e+01 dihedral pdb=" O2A ADP g 601 " pdb=" O3A ADP g 601 " pdb=" PA ADP g 601 " pdb=" PB ADP g 601 " ideal model delta sinusoidal sigma weight residual 300.00 167.64 132.37 1 2.00e+01 2.50e-03 4.02e+01 ... (remaining 41986 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.146: 10735 0.146 - 0.292: 117 0.292 - 0.438: 41 0.438 - 0.584: 9 0.584 - 0.731: 3 Chirality restraints: 10905 Sorted by residual: chirality pdb=" CA GLU Q 507 " pdb=" N GLU Q 507 " pdb=" C GLU Q 507 " pdb=" CB GLU Q 507 " both_signs ideal model delta sigma weight residual False 2.51 1.78 0.73 2.00e-01 2.50e+01 1.33e+01 chirality pdb=" CA LYS b 244 " pdb=" N LYS b 244 " pdb=" C LYS b 244 " pdb=" CB LYS b 244 " both_signs ideal model delta sigma weight residual False 2.51 1.85 0.66 2.00e-01 2.50e+01 1.10e+01 chirality pdb=" CA MET q 104 " pdb=" N MET q 104 " pdb=" C MET q 104 " pdb=" CB MET q 104 " both_signs ideal model delta sigma weight residual False 2.51 1.92 0.59 2.00e-01 2.50e+01 8.72e+00 ... (remaining 10902 not shown) Planarity restraints: 11720 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA THR Q 44 " -0.026 2.00e-02 2.50e+03 5.33e-02 2.84e+01 pdb=" C THR Q 44 " 0.092 2.00e-02 2.50e+03 pdb=" O THR Q 44 " -0.034 2.00e-02 2.50e+03 pdb=" N SER Q 45 " -0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL h 218 " 0.025 2.00e-02 2.50e+03 5.22e-02 2.72e+01 pdb=" C VAL h 218 " -0.090 2.00e-02 2.50e+03 pdb=" O VAL h 218 " 0.035 2.00e-02 2.50e+03 pdb=" N ALA h 219 " 0.030 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY q 99 " 0.023 2.00e-02 2.50e+03 4.55e-02 2.07e+01 pdb=" C GLY q 99 " -0.079 2.00e-02 2.50e+03 pdb=" O GLY q 99 " 0.029 2.00e-02 2.50e+03 pdb=" N THR q 100 " 0.027 2.00e-02 2.50e+03 ... (remaining 11717 not shown) Histogram of nonbonded interaction distances: 1.42 - 2.11: 17 2.11 - 2.81: 17662 2.81 - 3.51: 89630 3.51 - 4.20: 149211 4.20 - 4.90: 265019 Nonbonded interactions: 521539 Sorted by model distance: nonbonded pdb=" OD1 ASP E 86 " pdb=" F3 AF3 E 603 " model vdw 1.418 2.390 nonbonded pdb=" OD1 ASP E 86 " pdb="AL AF3 E 603 " model vdw 1.452 2.760 nonbonded pdb=" CE LYS E 191 " pdb=" F1 AF3 E 603 " model vdw 1.978 3.390 nonbonded pdb=" O3A ADP H 601 " pdb="MG MG H 602 " model vdw 2.051 2.170 nonbonded pdb=" N THR a 155 " pdb=" N LEU a 156 " model vdw 2.053 2.560 ... (remaining 521534 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: 1.370 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 6.250 Check model and map are aligned: 0.770 Set scattering table: 0.470 Process input model: 135.720 Find NCS groups from input model: 6.700 Set up NCS constraints: 0.580 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 154.350 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6878 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 : 0.007 0.096 67820 Z= 0.434 Angle : 0.903 29.396 91537 Z= 0.530 Chirality : 0.057 0.731 10905 Planarity : 0.004 0.075 11720 Dihedral : 10.711 155.899 25785 Min Nonbonded Distance : 1.418 Molprobity Statistics. All-atom Clashscore : 2.68 Ramachandran Plot: Outliers : 0.19 % Allowed : 3.75 % Favored : 96.07 % Rotamer: Outliers : 0.87 % Allowed : 3.30 % Favored : 95.83 % Cbeta Deviations : 0.16 % Peptide Plane: Cis-proline : 0.42 % 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: -3.82 (0.07), residues: 8643 helix: -2.87 (0.05), residues: 3957 sheet: -1.99 (0.16), residues: 774 loop : -2.13 (0.08), residues: 3912 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP h 478 HIS 0.005 0.001 HIS H 472 PHE 0.031 0.001 PHE h 220 TYR 0.022 0.001 TYR p 107 ARG 0.006 0.001 ARG G 514 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2772 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 2708 time to evaluate : 5.655 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 14 PHE cc_start: 0.6872 (m-10) cc_final: 0.6306 (m-10) REVERT: A 71 SER cc_start: 0.7934 (t) cc_final: 0.7511 (m) REVERT: A 81 LYS cc_start: 0.7753 (mmtp) cc_final: 0.7486 (mtpp) REVERT: A 96 ASP cc_start: 0.6438 (t70) cc_final: 0.5783 (t70) REVERT: A 190 GLN cc_start: 0.7019 (tm-30) cc_final: 0.6810 (tm-30) REVERT: A 230 SER cc_start: 0.8370 (t) cc_final: 0.7956 (m) REVERT: A 233 MET cc_start: 0.6809 (mtt) cc_final: 0.6526 (mtt) REVERT: A 266 ASP cc_start: 0.7071 (t70) cc_final: 0.6850 (t70) REVERT: A 303 ASP cc_start: 0.7189 (m-30) cc_final: 0.6928 (m-30) REVERT: A 304 ASP cc_start: 0.7532 (m-30) cc_final: 0.6367 (m-30) REVERT: A 343 ASN cc_start: 0.6802 (t0) cc_final: 0.6490 (t0) REVERT: A 396 ASP cc_start: 0.7402 (m-30) cc_final: 0.6964 (m-30) REVERT: A 476 LYS cc_start: 0.8084 (mttt) cc_final: 0.7524 (mmmm) REVERT: A 491 ASP cc_start: 0.6289 (t0) cc_final: 0.6053 (t0) REVERT: A 503 ASP cc_start: 0.7531 (t0) cc_final: 0.7328 (t0) REVERT: B 31 ASP cc_start: 0.6949 (m-30) cc_final: 0.6715 (m-30) REVERT: B 43 ASP cc_start: 0.6331 (t0) cc_final: 0.6016 (m-30) REVERT: B 82 LYS cc_start: 0.8072 (tttm) cc_final: 0.7812 (ttpp) REVERT: B 85 ASP cc_start: 0.7288 (t70) cc_final: 0.6990 (t0) REVERT: B 107 GLU cc_start: 0.7445 (tt0) cc_final: 0.7077 (tt0) REVERT: B 165 ILE cc_start: 0.6924 (pt) cc_final: 0.6166 (pt) REVERT: B 175 GLU cc_start: 0.7422 (tp30) cc_final: 0.6537 (tp30) REVERT: B 194 GLN cc_start: 0.7446 (tt0) cc_final: 0.7192 (tt0) REVERT: B 269 MET cc_start: 0.7734 (tpp) cc_final: 0.7300 (tpp) REVERT: B 289 LEU cc_start: 0.7224 (pp) cc_final: 0.6866 (pp) REVERT: B 320 VAL cc_start: 0.8668 (t) cc_final: 0.8057 (p) REVERT: B 356 PHE cc_start: 0.6350 (m-10) cc_final: 0.5969 (m-10) REVERT: B 378 ASP cc_start: 0.7782 (t0) cc_final: 0.7385 (t70) REVERT: B 409 MET cc_start: 0.7751 (mmt) cc_final: 0.7507 (mmm) REVERT: B 473 ASP cc_start: 0.7728 (t0) cc_final: 0.7052 (t0) REVERT: B 492 LYS cc_start: 0.8179 (tttt) cc_final: 0.7872 (ttpp) REVERT: B 518 ARG cc_start: 0.7067 (mtp85) cc_final: 0.6789 (ttm-80) REVERT: D 44 MET cc_start: 0.8648 (mmm) cc_final: 0.8288 (mmm) REVERT: D 77 MET cc_start: 0.7294 (mtt) cc_final: 0.7041 (mtt) REVERT: D 108 GLU cc_start: 0.7144 (tt0) cc_final: 0.6720 (tt0) REVERT: D 161 LYS cc_start: 0.8226 (OUTLIER) cc_final: 0.7960 (ptpt) REVERT: D 266 GLU cc_start: 0.7321 (mm-30) cc_final: 0.7034 (mm-30) REVERT: D 298 ASN cc_start: 0.7837 (t0) cc_final: 0.7627 (t0) REVERT: D 326 LYS cc_start: 0.8309 (ttpt) cc_final: 0.8042 (ttmm) REVERT: D 337 GLU cc_start: 0.7736 (mm-30) cc_final: 0.7364 (mm-30) REVERT: D 495 GLU cc_start: 0.7527 (mm-30) cc_final: 0.6058 (mm-30) REVERT: E 39 LYS cc_start: 0.7985 (mttm) cc_final: 0.7610 (mtmm) REVERT: E 45 GLU cc_start: 0.7666 (mt-10) cc_final: 0.7400 (mt-10) REVERT: E 115 ILE cc_start: 0.7300 (mp) cc_final: 0.7028 (mt) REVERT: E 131 ASP cc_start: 0.7083 (m-30) cc_final: 0.6737 (m-30) REVERT: E 196 ASP cc_start: 0.5569 (t0) cc_final: 0.4985 (t0) REVERT: E 293 GLU cc_start: 0.7873 (mm-30) cc_final: 0.7606 (mm-30) REVERT: E 295 TYR cc_start: 0.7764 (t80) cc_final: 0.6350 (t80) REVERT: E 363 VAL cc_start: 0.8028 (p) cc_final: 0.7667 (m) REVERT: E 365 ARG cc_start: 0.7075 (ptt180) cc_final: 0.6512 (ptt90) REVERT: E 396 GLU cc_start: 0.6022 (mt-10) cc_final: 0.5782 (mt-10) REVERT: E 402 LYS cc_start: 0.8530 (mtmt) cc_final: 0.8293 (mtmm) REVERT: E 457 GLU cc_start: 0.7365 (mm-30) cc_final: 0.6911 (mm-30) REVERT: E 481 MET cc_start: 0.7749 (mtp) cc_final: 0.7522 (mtp) REVERT: E 490 ASP cc_start: 0.7198 (p0) cc_final: 0.6455 (p0) REVERT: E 521 ASP cc_start: 0.8770 (t0) cc_final: 0.8209 (t0) REVERT: E 528 VAL cc_start: 0.9066 (t) cc_final: 0.8714 (m) REVERT: E 538 ILE cc_start: 0.7178 (pt) cc_final: 0.6882 (mp) REVERT: E 547 MET cc_start: 0.7423 (ttm) cc_final: 0.7023 (ttm) REVERT: G 50 ASP cc_start: 0.6585 (p0) cc_final: 0.6135 (p0) REVERT: G 56 VAL cc_start: 0.8564 (t) cc_final: 0.8222 (p) REVERT: G 80 GLU cc_start: 0.7555 (mm-30) cc_final: 0.7285 (mm-30) REVERT: G 86 ASP cc_start: 0.7793 (t0) cc_final: 0.7305 (t0) REVERT: G 87 GLU cc_start: 0.6979 (mp0) cc_final: 0.6595 (mp0) REVERT: G 102 GLU cc_start: 0.7606 (mp0) cc_final: 0.7283 (mp0) REVERT: G 164 VAL cc_start: 0.6461 (m) cc_final: 0.6185 (p) REVERT: G 173 GLU cc_start: 0.7168 (tp30) cc_final: 0.5940 (tp30) REVERT: G 177 ASP cc_start: 0.7415 (m-30) cc_final: 0.5402 (m-30) REVERT: G 253 LYS cc_start: 0.8429 (mttp) cc_final: 0.8145 (mmmt) REVERT: G 256 GLU cc_start: 0.6421 (mm-30) cc_final: 0.5997 (mm-30) REVERT: G 282 LEU cc_start: 0.8410 (tp) cc_final: 0.8097 (tp) REVERT: G 298 GLU cc_start: 0.7220 (tt0) cc_final: 0.6459 (tt0) REVERT: G 445 SER cc_start: 0.8118 (m) cc_final: 0.7873 (p) REVERT: G 523 ASP cc_start: 0.7534 (t0) cc_final: 0.7205 (p0) REVERT: G 530 GLN cc_start: 0.8125 (tt0) cc_final: 0.7799 (tt0) REVERT: G 548 LYS cc_start: 0.7793 (mttt) cc_final: 0.7357 (pttt) REVERT: G 550 LYS cc_start: 0.7028 (mppt) cc_final: 0.6757 (mmtm) REVERT: G 563 GLU cc_start: 0.7155 (tm-30) cc_final: 0.6835 (tm-30) REVERT: G 565 ILE cc_start: 0.8551 (mp) cc_final: 0.8210 (mp) REVERT: G 575 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7606 (mm-30) REVERT: H 38 GLU cc_start: 0.7483 (tp30) cc_final: 0.6992 (tp30) REVERT: H 50 ASP cc_start: 0.7590 (m-30) cc_final: 0.7251 (m-30) REVERT: H 63 SER cc_start: 0.8782 (t) cc_final: 0.8440 (m) REVERT: H 64 ASN cc_start: 0.7526 (p0) cc_final: 0.6584 (p0) REVERT: H 93 GLU cc_start: 0.6525 (OUTLIER) cc_final: 0.6250 (tm-30) REVERT: H 107 GLU cc_start: 0.7420 (tp30) cc_final: 0.7045 (tm-30) REVERT: H 121 SER cc_start: 0.8837 (t) cc_final: 0.8511 (p) REVERT: H 176 ASP cc_start: 0.7575 (m-30) cc_final: 0.7318 (m-30) REVERT: H 266 ASP cc_start: 0.7560 (m-30) cc_final: 0.7303 (m-30) REVERT: H 280 GLU cc_start: 0.7404 (tp30) cc_final: 0.7136 (tp30) REVERT: H 309 ASP cc_start: 0.7195 (m-30) cc_final: 0.6939 (m-30) REVERT: H 324 ASN cc_start: 0.7856 (m-40) cc_final: 0.7295 (m-40) REVERT: H 337 THR cc_start: 0.8019 (m) cc_final: 0.7750 (m) REVERT: H 525 THR cc_start: 0.8094 (m) cc_final: 0.7828 (p) REVERT: Q 18 TYR cc_start: 0.6847 (m-10) cc_final: 0.5630 (m-10) REVERT: Q 64 ILE cc_start: 0.8243 (mm) cc_final: 0.7901 (tt) REVERT: Q 67 ASP cc_start: 0.7434 (t0) cc_final: 0.7156 (t70) REVERT: Q 77 ILE cc_start: 0.7705 (mm) cc_final: 0.7287 (mt) REVERT: Q 120 MET cc_start: 0.7478 (ttm) cc_final: 0.7180 (ttm) REVERT: Q 136 LYS cc_start: 0.8013 (mmpt) cc_final: 0.7664 (mmmm) REVERT: Q 140 LYS cc_start: 0.7794 (ttmm) cc_final: 0.7187 (ttmm) REVERT: Q 144 GLU cc_start: 0.7469 (mm-30) cc_final: 0.7151 (mm-30) REVERT: Q 171 LYS cc_start: 0.7780 (mmtt) cc_final: 0.7293 (mmtt) REVERT: Q 180 GLU cc_start: 0.7839 (mm-30) cc_final: 0.7631 (mm-30) REVERT: Q 184 GLU cc_start: 0.7184 (tp30) cc_final: 0.6973 (mm-30) REVERT: Q 186 VAL cc_start: 0.7235 (t) cc_final: 0.6927 (m) REVERT: Q 201 TYR cc_start: 0.6485 (t80) cc_final: 0.6167 (t80) REVERT: Q 264 THR cc_start: 0.8181 (p) cc_final: 0.7379 (t) REVERT: Q 357 THR cc_start: 0.4756 (OUTLIER) cc_final: 0.4500 (t) REVERT: Q 391 GLN cc_start: 0.8450 (tp-100) cc_final: 0.8206 (tp40) REVERT: Q 427 GLU cc_start: 0.7482 (mp0) cc_final: 0.7235 (mp0) REVERT: Q 429 GLU cc_start: 0.7961 (tp30) cc_final: 0.6639 (tp30) REVERT: Q 515 GLU cc_start: 0.7988 (tp30) cc_final: 0.7582 (mp0) REVERT: Q 533 GLU cc_start: 0.7609 (mm-30) cc_final: 0.7142 (tp30) REVERT: Q 544 ILE cc_start: 0.7679 (mt) cc_final: 0.7436 (mt) REVERT: Z 16 ASP cc_start: 0.6168 (m-30) cc_final: 0.5794 (m-30) REVERT: Z 48 ASP cc_start: 0.7680 (m-30) cc_final: 0.7437 (m-30) REVERT: Z 69 GLN cc_start: 0.7239 (mt0) cc_final: 0.6826 (mt0) REVERT: Z 120 ASP cc_start: 0.7270 (t0) cc_final: 0.6928 (t0) REVERT: Z 127 LYS cc_start: 0.8107 (mmmm) cc_final: 0.7888 (mttm) REVERT: Z 168 GLU cc_start: 0.7755 (mm-30) cc_final: 0.7516 (mm-30) REVERT: Z 173 ILE cc_start: 0.8200 (mm) cc_final: 0.7997 (mt) REVERT: Z 188 ASN cc_start: 0.7398 (t0) cc_final: 0.7160 (t0) REVERT: Z 232 TYR cc_start: 0.5500 (m-10) cc_final: 0.5225 (m-80) REVERT: Z 245 THR cc_start: 0.7661 (OUTLIER) cc_final: 0.7153 (m) REVERT: Z 248 ASN cc_start: 0.6278 (OUTLIER) cc_final: 0.5882 (p0) REVERT: Z 257 ASP cc_start: 0.8108 (m-30) cc_final: 0.7785 (t0) REVERT: Z 262 LEU cc_start: 0.7788 (mt) cc_final: 0.7477 (mt) REVERT: Z 321 LYS cc_start: 0.8313 (mttp) cc_final: 0.8043 (mtmm) REVERT: Z 353 LEU cc_start: 0.6966 (tp) cc_final: 0.5836 (tp) REVERT: Z 369 GLU cc_start: 0.7115 (mt-10) cc_final: 0.6579 (mt-10) REVERT: Z 445 GLU cc_start: 0.7086 (tp30) cc_final: 0.6262 (tp30) REVERT: Z 449 GLU cc_start: 0.6982 (tt0) cc_final: 0.6742 (tt0) REVERT: Z 460 LYS cc_start: 0.7885 (mttt) cc_final: 0.7661 (ttmm) REVERT: a 23 ASP cc_start: 0.6585 (m-30) cc_final: 0.6339 (m-30) REVERT: a 59 ASP cc_start: 0.7103 (m-30) cc_final: 0.6817 (m-30) REVERT: a 68 THR cc_start: 0.6510 (p) cc_final: 0.5163 (m) REVERT: a 85 GLU cc_start: 0.7205 (mt-10) cc_final: 0.6800 (mt-10) REVERT: a 94 ILE cc_start: 0.8899 (mm) cc_final: 0.8698 (mm) REVERT: a 107 GLU cc_start: 0.6720 (tp30) cc_final: 0.6219 (tp30) REVERT: a 131 VAL cc_start: 0.8297 (p) cc_final: 0.8090 (m) REVERT: a 268 GLU cc_start: 0.7125 (mm-30) cc_final: 0.6743 (mm-30) REVERT: a 271 GLU cc_start: 0.6354 (tt0) cc_final: 0.6105 (tt0) REVERT: a 359 ASP cc_start: 0.6875 (m-30) cc_final: 0.6450 (m-30) REVERT: a 362 VAL cc_start: 0.7715 (t) cc_final: 0.7250 (p) REVERT: a 445 GLN cc_start: 0.7839 (tt0) cc_final: 0.7113 (pm20) REVERT: a 465 ASN cc_start: 0.7845 (m-40) cc_final: 0.7625 (m110) REVERT: a 545 ILE cc_start: 0.8274 (mm) cc_final: 0.8032 (mt) REVERT: b 40 LYS cc_start: 0.8585 (mmtt) cc_final: 0.8365 (mmtm) REVERT: b 59 ASP cc_start: 0.7200 (m-30) cc_final: 0.6396 (m-30) REVERT: b 75 LYS cc_start: 0.8185 (mttm) cc_final: 0.7967 (mttt) REVERT: b 79 ASN cc_start: 0.7705 (OUTLIER) cc_final: 0.7468 (t0) REVERT: b 82 LYS cc_start: 0.7596 (tptp) cc_final: 0.7292 (tptp) REVERT: b 90 ASP cc_start: 0.6463 (t70) cc_final: 0.6162 (t0) REVERT: b 244 LYS cc_start: 0.8792 (mtmt) cc_final: 0.7976 (mtmm) REVERT: b 263 LYS cc_start: 0.7339 (tptm) cc_final: 0.6929 (tptp) REVERT: b 289 LEU cc_start: 0.7290 (tp) cc_final: 0.6977 (tp) REVERT: b 304 ASN cc_start: 0.7854 (m-40) cc_final: 0.7458 (m-40) REVERT: b 315 GLU cc_start: 0.7363 (tp30) cc_final: 0.6965 (tp30) REVERT: b 367 ILE cc_start: 0.7866 (mm) cc_final: 0.7537 (mm) REVERT: b 396 LYS cc_start: 0.8918 (ptmm) cc_final: 0.8595 (ptpp) REVERT: b 451 ASP cc_start: 0.7791 (t0) cc_final: 0.7560 (t0) REVERT: d 15 GLU cc_start: 0.7246 (pt0) cc_final: 0.6988 (pt0) REVERT: d 33 ASP cc_start: 0.7169 (m-30) cc_final: 0.6638 (m-30) REVERT: d 54 GLU cc_start: 0.7365 (tt0) cc_final: 0.7066 (tt0) REVERT: d 58 SER cc_start: 0.7704 (t) cc_final: 0.7429 (t) REVERT: d 80 GLU cc_start: 0.7342 (mt-10) cc_final: 0.7117 (mt-10) REVERT: d 86 ASP cc_start: 0.8292 (t0) cc_final: 0.8078 (t0) REVERT: d 137 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7293 (mt-10) REVERT: d 146 ASP cc_start: 0.6963 (t0) cc_final: 0.6517 (t70) REVERT: d 176 ASP cc_start: 0.7824 (m-30) cc_final: 0.7355 (m-30) REVERT: d 234 ILE cc_start: 0.8594 (mp) cc_final: 0.8243 (mt) REVERT: d 245 LYS cc_start: 0.7181 (ptmm) cc_final: 0.6311 (pttp) REVERT: d 256 ASP cc_start: 0.5564 (t0) cc_final: 0.5224 (t0) REVERT: d 335 ASP cc_start: 0.7003 (t0) cc_final: 0.6070 (p0) REVERT: d 351 GLU cc_start: 0.7291 (pt0) cc_final: 0.6823 (pt0) REVERT: d 354 ASP cc_start: 0.6875 (t0) cc_final: 0.6613 (t0) REVERT: d 430 ARG cc_start: 0.7497 (ptp-110) cc_final: 0.7240 (ptp90) REVERT: d 445 SER cc_start: 0.8430 (m) cc_final: 0.8134 (t) REVERT: d 513 GLU cc_start: 0.7394 (mm-30) cc_final: 0.6779 (mm-30) REVERT: e 39 LYS cc_start: 0.8119 (mttt) cc_final: 0.7869 (ptpp) REVERT: e 113 ASP cc_start: 0.7107 (m-30) cc_final: 0.6698 (m-30) REVERT: e 156 LEU cc_start: 0.8307 (tt) cc_final: 0.7864 (tp) REVERT: e 159 SER cc_start: 0.8238 (m) cc_final: 0.7775 (p) REVERT: e 178 ASP cc_start: 0.7123 (m-30) cc_final: 0.6669 (t70) REVERT: e 230 VAL cc_start: 0.7997 (t) cc_final: 0.7636 (p) REVERT: e 327 PHE cc_start: 0.8270 (m-80) cc_final: 0.8042 (m-80) REVERT: e 339 ASP cc_start: 0.6737 (t0) cc_final: 0.6402 (t0) REVERT: e 344 ARG cc_start: 0.8245 (ptm160) cc_final: 0.7979 (ptm160) REVERT: e 345 TRP cc_start: 0.8784 (m100) cc_final: 0.8412 (m100) REVERT: e 382 GLU cc_start: 0.6728 (tt0) cc_final: 0.6117 (tt0) REVERT: e 394 ILE cc_start: 0.7131 (mm) cc_final: 0.6816 (mm) REVERT: e 429 VAL cc_start: 0.8404 (t) cc_final: 0.8076 (p) REVERT: e 432 ASN cc_start: 0.8297 (m-40) cc_final: 0.7857 (m-40) REVERT: e 434 VAL cc_start: 0.8842 (t) cc_final: 0.8206 (p) REVERT: e 437 SER cc_start: 0.8805 (p) cc_final: 0.8430 (t) REVERT: e 485 GLU cc_start: 0.7644 (tt0) cc_final: 0.7439 (tt0) REVERT: e 547 MET cc_start: 0.6846 (ttp) cc_final: 0.6460 (ttp) REVERT: g 23 SER cc_start: 0.8056 (t) cc_final: 0.7849 (p) REVERT: g 33 ASP cc_start: 0.7347 (m-30) cc_final: 0.6599 (m-30) REVERT: g 36 ARG cc_start: 0.7887 (ttm-80) cc_final: 0.7584 (ttm-80) REVERT: g 42 LYS cc_start: 0.8692 (mtpt) cc_final: 0.8232 (mtmt) REVERT: g 48 LEU cc_start: 0.8506 (mt) cc_final: 0.6729 (mt) REVERT: g 134 GLU cc_start: 0.7516 (tp30) cc_final: 0.7268 (tp30) REVERT: g 180 LYS cc_start: 0.8483 (mmmm) cc_final: 0.8143 (mmmt) REVERT: g 228 ASP cc_start: 0.6936 (t0) cc_final: 0.6591 (t0) REVERT: g 265 LYS cc_start: 0.7756 (mtmm) cc_final: 0.7384 (mtpt) REVERT: g 344 LYS cc_start: 0.7929 (mppt) cc_final: 0.7645 (mttp) REVERT: g 356 LYS cc_start: 0.6829 (tmmt) cc_final: 0.6357 (ttpp) REVERT: g 370 ASN cc_start: 0.6534 (p0) cc_final: 0.6099 (t0) REVERT: g 453 ASP cc_start: 0.7413 (t0) cc_final: 0.7186 (t0) REVERT: g 481 MET cc_start: 0.7058 (tpt) cc_final: 0.6826 (mmm) REVERT: g 505 VAL cc_start: 0.7576 (t) cc_final: 0.7337 (p) REVERT: g 514 ARG cc_start: 0.8291 (ttp-170) cc_final: 0.7996 (ttm110) REVERT: g 561 GLU cc_start: 0.7084 (mp0) cc_final: 0.6702 (mp0) REVERT: g 586 ILE cc_start: 0.7324 (mm) cc_final: 0.7110 (mm) REVERT: h 18 ASP cc_start: 0.7339 (t0) cc_final: 0.7106 (t0) REVERT: h 71 LYS cc_start: 0.7764 (ttmm) cc_final: 0.7441 (ttmm) REVERT: h 109 MET cc_start: 0.8045 (mtt) cc_final: 0.7845 (mtt) REVERT: h 141 ASN cc_start: 0.8100 (m-40) cc_final: 0.7548 (m-40) REVERT: h 161 CYS cc_start: 0.8244 (t) cc_final: 0.7988 (t) REVERT: h 166 MET cc_start: 0.7919 (mmp) cc_final: 0.7632 (mmt) REVERT: h 197 LYS cc_start: 0.7837 (mtpt) cc_final: 0.7606 (mtpt) REVERT: h 222 LYS cc_start: 0.8618 (tttt) cc_final: 0.8332 (tttm) REVERT: h 224 PHE cc_start: 0.8846 (t80) cc_final: 0.8597 (t80) REVERT: h 354 GLU cc_start: 0.6231 (tt0) cc_final: 0.5867 (mt-10) REVERT: h 360 GLU cc_start: 0.7736 (mm-30) cc_final: 0.7452 (pt0) REVERT: h 362 TYR cc_start: 0.8012 (m-80) cc_final: 0.7567 (m-80) REVERT: h 363 ASN cc_start: 0.8032 (m-40) cc_final: 0.7571 (m-40) REVERT: h 466 ASN cc_start: 0.7419 (m-40) cc_final: 0.7216 (m110) REVERT: h 476 GLU cc_start: 0.7033 (tp30) cc_final: 0.6459 (mm-30) REVERT: h 512 GLU cc_start: 0.7171 (tt0) cc_final: 0.6872 (tt0) REVERT: p 75 PHE cc_start: 0.7694 (t80) cc_final: 0.7324 (t80) REVERT: p 80 LYS cc_start: 0.8184 (mtpt) cc_final: 0.7790 (mtmm) REVERT: p 86 GLU cc_start: 0.7663 (mt-10) cc_final: 0.6950 (mt-10) REVERT: p 93 ARG cc_start: 0.8149 (mtp180) cc_final: 0.7547 (mmt-90) REVERT: p 94 SER cc_start: 0.8599 (m) cc_final: 0.8015 (t) REVERT: p 107 TYR cc_start: 0.8059 (t80) cc_final: 0.7628 (t80) REVERT: p 149 GLN cc_start: 0.8995 (mt0) cc_final: 0.8600 (mt0) REVERT: p 156 LEU cc_start: 0.8383 (mt) cc_final: 0.8081 (mt) REVERT: p 159 SER cc_start: 0.8382 (m) cc_final: 0.8113 (p) REVERT: p 181 TYR cc_start: 0.7748 (t80) cc_final: 0.7364 (t80) REVERT: p 196 GLU cc_start: 0.7491 (mt-10) cc_final: 0.7205 (mt-10) REVERT: p 200 ASN cc_start: 0.8481 (t0) cc_final: 0.8159 (t0) REVERT: p 231 ASP cc_start: 0.6570 (t0) cc_final: 0.6335 (t70) REVERT: p 237 ASN cc_start: 0.7956 (m-40) cc_final: 0.5392 (m110) REVERT: q 25 ASP cc_start: 0.7583 (m-30) cc_final: 0.7002 (m-30) REVERT: q 37 GLU cc_start: 0.6826 (tp30) cc_final: 0.6323 (tp30) REVERT: q 91 GLN cc_start: 0.6057 (tt0) cc_final: 0.5082 (mt0) REVERT: q 122 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.8020 (tt) REVERT: q 126 GLU cc_start: 0.6237 (mt-10) cc_final: 0.6009 (mt-10) REVERT: q 140 LYS cc_start: 0.8351 (mmpt) cc_final: 0.7396 (mmpt) REVERT: q 144 GLU cc_start: 0.6580 (mp0) cc_final: 0.6248 (mp0) REVERT: q 281 GLU cc_start: 0.8049 (mm-30) cc_final: 0.7357 (mm-30) REVERT: q 293 ASP cc_start: 0.6412 (m-30) cc_final: 0.5801 (m-30) REVERT: q 307 GLU cc_start: 0.7189 (tp30) cc_final: 0.6509 (tp30) REVERT: q 339 THR cc_start: 0.8066 (p) cc_final: 0.7171 (p) REVERT: q 367 ARG cc_start: 0.8186 (mmm160) cc_final: 0.7804 (mmm160) REVERT: q 384 ILE cc_start: 0.8248 (mt) cc_final: 0.7887 (mm) REVERT: q 470 ASP cc_start: 0.6594 (t0) cc_final: 0.5347 (t0) REVERT: q 493 ASP cc_start: 0.6881 (m-30) cc_final: 0.6671 (m-30) REVERT: q 500 ASP cc_start: 0.7549 (t0) cc_final: 0.6549 (p0) REVERT: q 546 MET cc_start: 0.8214 (mmm) cc_final: 0.7846 (mmm) REVERT: z 9 LYS cc_start: 0.8915 (mtpt) cc_final: 0.8498 (mmmm) REVERT: z 24 THR cc_start: 0.8540 (m) cc_final: 0.8148 (p) REVERT: z 120 ASP cc_start: 0.7264 (t0) cc_final: 0.6828 (t0) REVERT: z 123 GLU cc_start: 0.6661 (mm-30) cc_final: 0.6332 (mm-30) REVERT: z 124 ILE cc_start: 0.8018 (mm) cc_final: 0.7606 (mt) REVERT: z 148 GLU cc_start: 0.6845 (tp30) cc_final: 0.6411 (tp30) REVERT: z 168 GLU cc_start: 0.7119 (mm-30) cc_final: 0.6862 (mm-30) REVERT: z 200 GLN cc_start: 0.7426 (mp10) cc_final: 0.5928 (mm110) REVERT: z 236 LEU cc_start: 0.6584 (mm) cc_final: 0.6298 (mp) REVERT: z 258 GLN cc_start: 0.7455 (mt0) cc_final: 0.7204 (mt0) REVERT: z 307 ASP cc_start: 0.8036 (m-30) cc_final: 0.7328 (m-30) REVERT: z 363 LYS cc_start: 0.8371 (mtmm) cc_final: 0.8145 (mtmm) REVERT: z 372 ASP cc_start: 0.7039 (t0) cc_final: 0.6792 (t0) REVERT: z 408 ASP cc_start: 0.8307 (p0) cc_final: 0.7828 (p0) REVERT: z 445 GLU cc_start: 0.7279 (tt0) cc_final: 0.7022 (tt0) REVERT: z 492 ASP cc_start: 0.7660 (t70) cc_final: 0.7069 (p0) REVERT: z 529 LEU cc_start: 0.7755 (mm) cc_final: 0.7430 (mt) outliers start: 64 outliers final: 11 residues processed: 2743 average time/residue: 0.7200 time to fit residues: 3280.7828 Evaluate side-chains 2053 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 2035 time to evaluate : 5.620 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 298 THR Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain D residue 161 LYS Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain E residue 195 LYS Chi-restraints excluded: chain E residue 522 MET Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 513 PRO Chi-restraints excluded: chain H residue 93 GLU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 501 ILE Chi-restraints excluded: chain Q residue 507 GLU Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Z residue 245 THR Chi-restraints excluded: chain Z residue 248 ASN Chi-restraints excluded: chain b residue 79 ASN Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain q residue 122 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 862 random chunks: chunk 727 optimal weight: 5.9990 chunk 653 optimal weight: 6.9990 chunk 362 optimal weight: 0.6980 chunk 223 optimal weight: 0.7980 chunk 440 optimal weight: 8.9990 chunk 349 optimal weight: 1.9990 chunk 675 optimal weight: 0.9980 chunk 261 optimal weight: 4.9990 chunk 410 optimal weight: 4.9990 chunk 502 optimal weight: 3.9990 chunk 782 optimal weight: 4.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 241 ASN A 485 GLN B 260 GLN ** B 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 251 HIS E 299 GLN E 486 ASN E 543 GLN G 106 GLN ** G 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 307 HIS G 499 GLN G 567 GLN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 123 HIS H 231 GLN H 232 GLN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 129 GLN ** Q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 446 GLN Q 477 ASN Z 201 HIS Z 258 GLN a 88 GLN a 204 ASN a 252 GLN a 363 GLN ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 375 GLN ** d 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 106 GLN e 132 GLN e 285 HIS e 299 GLN e 333 HIS e 486 ASN e 543 GLN g 9 ASN g 21 GLN g 62 HIS g 465 ASN h 245 ASN h 435 GLN h 472 HIS p 85 ASN ** p 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 39 HIS q 92 GLN q 375 GLN z 198 GLN z 217 HIS z 248 ASN z 298 GLN z 338 ASN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7280 moved from start: 0.3651 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.088 67820 Z= 0.287 Angle : 0.696 9.502 91537 Z= 0.348 Chirality : 0.045 0.274 10905 Planarity : 0.005 0.089 11720 Dihedral : 6.439 142.172 9408 Min Nonbonded Distance : 1.817 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.40 % Favored : 96.51 % Rotamer: Outliers : 3.78 % Allowed : 12.73 % Favored : 83.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % 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: -1.91 (0.08), residues: 8643 helix: -0.82 (0.07), residues: 4123 sheet: -1.28 (0.16), residues: 900 loop : -1.66 (0.09), residues: 3620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP H 478 HIS 0.006 0.001 HIS z 217 PHE 0.026 0.002 PHE D 124 TYR 0.025 0.002 TYR Q 131 ARG 0.009 0.001 ARG Q 387 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2596 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 2318 time to evaluate : 5.773 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: A 14 PHE cc_start: 0.7585 (m-10) cc_final: 0.7173 (m-10) REVERT: A 71 SER cc_start: 0.8201 (t) cc_final: 0.7826 (m) REVERT: A 110 LYS cc_start: 0.8138 (tppp) cc_final: 0.7906 (tppp) REVERT: A 164 MET cc_start: 0.7968 (mmm) cc_final: 0.7701 (mmm) REVERT: A 190 GLN cc_start: 0.6911 (tm-30) cc_final: 0.6117 (tm-30) REVERT: A 211 LYS cc_start: 0.7931 (mtmt) cc_final: 0.7547 (mtmm) REVERT: A 230 SER cc_start: 0.8486 (t) cc_final: 0.8215 (m) REVERT: A 248 ASP cc_start: 0.7821 (m-30) cc_final: 0.7565 (m-30) REVERT: A 252 GLN cc_start: 0.7120 (mt0) cc_final: 0.6536 (mt0) REVERT: A 300 LYS cc_start: 0.8257 (mppt) cc_final: 0.7982 (mmtp) REVERT: A 303 ASP cc_start: 0.7284 (m-30) cc_final: 0.6773 (m-30) REVERT: A 309 GLU cc_start: 0.7289 (mm-30) cc_final: 0.6828 (mm-30) REVERT: A 322 LYS cc_start: 0.7391 (mtmm) cc_final: 0.7016 (mtmm) REVERT: A 325 ASP cc_start: 0.7404 (p0) cc_final: 0.6976 (p0) REVERT: A 343 ASN cc_start: 0.7406 (t0) cc_final: 0.6910 (t0) REVERT: A 359 ASP cc_start: 0.7158 (m-30) cc_final: 0.6853 (m-30) REVERT: A 396 ASP cc_start: 0.7407 (m-30) cc_final: 0.6884 (m-30) REVERT: A 397 GLU cc_start: 0.7606 (tm-30) cc_final: 0.7233 (tt0) REVERT: A 450 GLU cc_start: 0.6837 (mm-30) cc_final: 0.6547 (mm-30) REVERT: A 476 LYS cc_start: 0.8381 (mttt) cc_final: 0.7904 (mmmm) REVERT: A 490 GLU cc_start: 0.6351 (OUTLIER) cc_final: 0.5957 (pt0) REVERT: A 491 ASP cc_start: 0.6182 (t0) cc_final: 0.5752 (p0) REVERT: A 493 LYS cc_start: 0.8014 (OUTLIER) cc_final: 0.7640 (mmmt) REVERT: A 495 ARG cc_start: 0.8292 (mmm-85) cc_final: 0.7817 (mmm-85) REVERT: B 9 GLN cc_start: 0.7980 (tt0) cc_final: 0.7702 (mt0) REVERT: B 31 ASP cc_start: 0.7455 (m-30) cc_final: 0.7111 (m-30) REVERT: B 59 ASP cc_start: 0.6760 (m-30) cc_final: 0.6536 (m-30) REVERT: B 75 LYS cc_start: 0.8108 (mmtp) cc_final: 0.7825 (mmtp) REVERT: B 81 SER cc_start: 0.8337 (t) cc_final: 0.7901 (p) REVERT: B 107 GLU cc_start: 0.7484 (tt0) cc_final: 0.7107 (tt0) REVERT: B 191 GLU cc_start: 0.7460 (mt-10) cc_final: 0.7223 (mt-10) REVERT: B 269 MET cc_start: 0.7953 (tpp) cc_final: 0.7476 (tpp) REVERT: B 289 LEU cc_start: 0.7874 (pp) cc_final: 0.7484 (pp) REVERT: B 293 TYR cc_start: 0.8605 (t80) cc_final: 0.7003 (t80) REVERT: B 315 GLU cc_start: 0.7289 (tp30) cc_final: 0.7061 (tp30) REVERT: B 320 VAL cc_start: 0.8426 (t) cc_final: 0.8152 (p) REVERT: B 356 PHE cc_start: 0.6759 (m-10) cc_final: 0.6542 (m-10) REVERT: B 360 LYS cc_start: 0.8899 (ptmt) cc_final: 0.8692 (pttp) REVERT: B 363 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7238 (mm-30) REVERT: B 375 GLN cc_start: 0.7046 (mt0) cc_final: 0.6488 (mt0) REVERT: B 379 GLU cc_start: 0.7678 (tp30) cc_final: 0.7407 (tp30) REVERT: B 396 LYS cc_start: 0.7721 (ptpp) cc_final: 0.7374 (ptpp) REVERT: B 431 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7619 (mt-10) REVERT: B 473 ASP cc_start: 0.7315 (t0) cc_final: 0.6707 (t0) REVERT: B 489 GLU cc_start: 0.7074 (mp0) cc_final: 0.6307 (mp0) REVERT: B 492 LYS cc_start: 0.8461 (tttt) cc_final: 0.8221 (ttpp) REVERT: B 518 ARG cc_start: 0.7401 (mtp85) cc_final: 0.6898 (ttm-80) REVERT: D 44 MET cc_start: 0.8647 (mmm) cc_final: 0.8261 (mmm) REVERT: D 66 LYS cc_start: 0.8485 (ttpp) cc_final: 0.8185 (ttpp) REVERT: D 108 GLU cc_start: 0.7037 (tt0) cc_final: 0.6577 (tt0) REVERT: D 234 ILE cc_start: 0.8538 (OUTLIER) cc_final: 0.8237 (mm) REVERT: D 262 LYS cc_start: 0.7417 (mttt) cc_final: 0.7157 (mtpt) REVERT: D 266 GLU cc_start: 0.7637 (mm-30) cc_final: 0.7206 (mm-30) REVERT: D 298 ASN cc_start: 0.8268 (t0) cc_final: 0.8007 (t0) REVERT: D 317 GLU cc_start: 0.7055 (OUTLIER) cc_final: 0.6354 (tm-30) REVERT: D 319 GLU cc_start: 0.7982 (mm-30) cc_final: 0.7269 (mm-30) REVERT: D 336 ILE cc_start: 0.8358 (mp) cc_final: 0.8130 (mp) REVERT: D 346 SER cc_start: 0.8926 (t) cc_final: 0.8677 (m) REVERT: D 383 ASN cc_start: 0.8744 (p0) cc_final: 0.8523 (p0) REVERT: D 477 GLU cc_start: 0.7432 (mm-30) cc_final: 0.7159 (mm-30) REVERT: D 489 THR cc_start: 0.7991 (p) cc_final: 0.7754 (m) REVERT: D 495 GLU cc_start: 0.7456 (mm-30) cc_final: 0.7093 (mm-30) REVERT: E 33 LYS cc_start: 0.8066 (mtpp) cc_final: 0.7818 (mtmm) REVERT: E 39 LYS cc_start: 0.8245 (mttm) cc_final: 0.7892 (mtmm) REVERT: E 80 GLU cc_start: 0.7510 (tt0) cc_final: 0.7226 (tt0) REVERT: E 127 SER cc_start: 0.8167 (m) cc_final: 0.7654 (t) REVERT: E 131 ASP cc_start: 0.7359 (m-30) cc_final: 0.7066 (m-30) REVERT: E 185 LYS cc_start: 0.8187 (mttt) cc_final: 0.7956 (mmtt) REVERT: E 196 ASP cc_start: 0.5990 (OUTLIER) cc_final: 0.4818 (t0) REVERT: E 198 ASP cc_start: 0.7575 (m-30) cc_final: 0.7070 (m-30) REVERT: E 212 MET cc_start: 0.4097 (mmm) cc_final: 0.3237 (mtt) REVERT: E 256 LYS cc_start: 0.8349 (mmmt) cc_final: 0.8112 (mmmm) REVERT: E 282 LYS cc_start: 0.8445 (tppt) cc_final: 0.8175 (mmmm) REVERT: E 322 ILE cc_start: 0.7575 (mm) cc_final: 0.7160 (mt) REVERT: E 336 LEU cc_start: 0.8167 (tp) cc_final: 0.7750 (tt) REVERT: E 457 GLU cc_start: 0.7820 (mm-30) cc_final: 0.7531 (mm-30) REVERT: E 490 ASP cc_start: 0.7458 (p0) cc_final: 0.6882 (p0) REVERT: E 507 ILE cc_start: 0.8502 (mt) cc_final: 0.8204 (mt) REVERT: E 547 MET cc_start: 0.7650 (ttm) cc_final: 0.7402 (ttm) REVERT: G 45 LEU cc_start: 0.8793 (mt) cc_final: 0.8590 (mm) REVERT: G 78 MET cc_start: 0.8413 (mmm) cc_final: 0.8192 (tpp) REVERT: G 80 GLU cc_start: 0.7554 (mm-30) cc_final: 0.7321 (mm-30) REVERT: G 86 ASP cc_start: 0.8032 (t0) cc_final: 0.7257 (t0) REVERT: G 87 GLU cc_start: 0.7162 (mp0) cc_final: 0.6527 (mp0) REVERT: G 88 GLU cc_start: 0.8179 (tp30) cc_final: 0.7923 (tp30) REVERT: G 113 GLU cc_start: 0.7024 (mt-10) cc_final: 0.6725 (mp0) REVERT: G 146 GLU cc_start: 0.6937 (mm-30) cc_final: 0.6105 (mm-30) REVERT: G 176 LEU cc_start: 0.7104 (tp) cc_final: 0.6703 (tp) REVERT: G 177 ASP cc_start: 0.7601 (m-30) cc_final: 0.7010 (m-30) REVERT: G 253 LYS cc_start: 0.8642 (mttp) cc_final: 0.8353 (mmmt) REVERT: G 265 LYS cc_start: 0.8084 (mmmt) cc_final: 0.7815 (mmmt) REVERT: G 276 GLU cc_start: 0.7341 (mt-10) cc_final: 0.7124 (mt-10) REVERT: G 298 GLU cc_start: 0.7252 (tt0) cc_final: 0.6860 (tt0) REVERT: G 310 LEU cc_start: 0.8400 (tt) cc_final: 0.8017 (tp) REVERT: G 311 LYS cc_start: 0.8193 (mttt) cc_final: 0.7865 (mtmt) REVERT: G 440 MET cc_start: 0.6643 (mmm) cc_final: 0.6351 (mmm) REVERT: G 480 GLU cc_start: 0.7724 (mp0) cc_final: 0.7435 (mp0) REVERT: G 493 GLN cc_start: 0.7441 (pp30) cc_final: 0.7138 (pp30) REVERT: G 502 TYR cc_start: 0.7500 (t80) cc_final: 0.7288 (t80) REVERT: G 548 LYS cc_start: 0.7987 (mttt) cc_final: 0.7639 (pttt) REVERT: G 570 VAL cc_start: 0.8480 (t) cc_final: 0.8264 (p) REVERT: G 575 GLU cc_start: 0.7737 (mm-30) cc_final: 0.7357 (mm-30) REVERT: H 38 GLU cc_start: 0.7604 (tp30) cc_final: 0.7107 (tp30) REVERT: H 63 SER cc_start: 0.8132 (t) cc_final: 0.7881 (m) REVERT: H 76 VAL cc_start: 0.8319 (OUTLIER) cc_final: 0.8096 (p) REVERT: H 93 GLU cc_start: 0.6986 (mm-30) cc_final: 0.6741 (tm-30) REVERT: H 107 GLU cc_start: 0.7549 (tp30) cc_final: 0.7120 (tp30) REVERT: H 111 GLU cc_start: 0.8157 (tp30) cc_final: 0.7829 (mm-30) REVERT: H 121 SER cc_start: 0.8703 (t) cc_final: 0.8357 (p) REVERT: H 131 LYS cc_start: 0.8062 (tmmt) cc_final: 0.7833 (tptm) REVERT: H 159 GLU cc_start: 0.1633 (mp0) cc_final: 0.0967 (mp0) REVERT: H 180 LYS cc_start: 0.8195 (ttmt) cc_final: 0.7808 (tmmt) REVERT: H 247 GLU cc_start: 0.7763 (pt0) cc_final: 0.7238 (pt0) REVERT: H 280 GLU cc_start: 0.7563 (tp30) cc_final: 0.7150 (tp30) REVERT: H 283 ARG cc_start: 0.8045 (tpp80) cc_final: 0.7667 (tpp-160) REVERT: H 324 ASN cc_start: 0.8124 (m-40) cc_final: 0.7686 (m-40) REVERT: H 373 THR cc_start: 0.8424 (m) cc_final: 0.8201 (m) REVERT: H 407 LYS cc_start: 0.8635 (mptt) cc_final: 0.8384 (mmmt) REVERT: H 447 GLU cc_start: 0.7758 (pp20) cc_final: 0.7135 (pp20) REVERT: H 525 THR cc_start: 0.8404 (m) cc_final: 0.8053 (p) REVERT: Q 18 TYR cc_start: 0.7491 (m-10) cc_final: 0.7138 (m-10) REVERT: Q 36 ARG cc_start: 0.7472 (mtm-85) cc_final: 0.7122 (mtp85) REVERT: Q 37 GLU cc_start: 0.7811 (tp30) cc_final: 0.7531 (tp30) REVERT: Q 92 GLN cc_start: 0.8110 (mm-40) cc_final: 0.7732 (mm-40) REVERT: Q 94 ILE cc_start: 0.8714 (mt) cc_final: 0.8446 (mm) REVERT: Q 116 LYS cc_start: 0.8464 (tmtt) cc_final: 0.7958 (tmtt) REVERT: Q 120 MET cc_start: 0.7402 (ttm) cc_final: 0.7037 (ttm) REVERT: Q 136 LYS cc_start: 0.8129 (mmpt) cc_final: 0.7917 (mmmm) REVERT: Q 144 GLU cc_start: 0.7721 (mm-30) cc_final: 0.7513 (mm-30) REVERT: Q 147 VAL cc_start: 0.6850 (p) cc_final: 0.6608 (p) REVERT: Q 153 LYS cc_start: 0.6929 (mmtt) cc_final: 0.6644 (mmtt) REVERT: Q 167 ILE cc_start: 0.7911 (pt) cc_final: 0.7454 (mt) REVERT: Q 169 SER cc_start: 0.8580 (m) cc_final: 0.8164 (t) REVERT: Q 262 LYS cc_start: 0.8384 (tppt) cc_final: 0.8179 (mmmt) REVERT: Q 273 MET cc_start: 0.8172 (tpp) cc_final: 0.7573 (ttm) REVERT: Q 282 LYS cc_start: 0.8326 (OUTLIER) cc_final: 0.8050 (ttmt) REVERT: Q 314 ASN cc_start: 0.8306 (p0) cc_final: 0.7989 (p0) REVERT: Q 327 PHE cc_start: 0.7774 (m-80) cc_final: 0.7474 (m-80) REVERT: Q 477 ASN cc_start: 0.8326 (m-40) cc_final: 0.7883 (m110) REVERT: Q 502 ASP cc_start: 0.7569 (p0) cc_final: 0.7161 (p0) REVERT: Q 511 ASP cc_start: 0.5969 (m-30) cc_final: 0.5621 (p0) REVERT: Q 533 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7112 (tp30) REVERT: Z 16 ASP cc_start: 0.6927 (m-30) cc_final: 0.6472 (m-30) REVERT: Z 27 GLU cc_start: 0.7308 (mm-30) cc_final: 0.6548 (mm-30) REVERT: Z 67 GLN cc_start: 0.8488 (mp10) cc_final: 0.7935 (mp10) REVERT: Z 69 GLN cc_start: 0.7626 (mt0) cc_final: 0.7142 (mt0) REVERT: Z 85 GLU cc_start: 0.7088 (tt0) cc_final: 0.6723 (tt0) REVERT: Z 120 ASP cc_start: 0.7079 (t0) cc_final: 0.6822 (t0) REVERT: Z 127 LYS cc_start: 0.8531 (mmmm) cc_final: 0.8037 (mttm) REVERT: Z 131 LYS cc_start: 0.8094 (mttt) cc_final: 0.7852 (mmmm) REVERT: Z 168 GLU cc_start: 0.7875 (mm-30) cc_final: 0.7618 (mm-30) REVERT: Z 176 ASP cc_start: 0.6921 (m-30) cc_final: 0.6450 (m-30) REVERT: Z 188 ASN cc_start: 0.7782 (t0) cc_final: 0.7215 (t0) REVERT: Z 223 ASP cc_start: 0.7543 (p0) cc_final: 0.7000 (t0) REVERT: Z 248 ASN cc_start: 0.6139 (OUTLIER) cc_final: 0.5736 (p0) REVERT: Z 313 ASN cc_start: 0.8175 (m-40) cc_final: 0.7966 (p0) REVERT: Z 321 LYS cc_start: 0.8626 (mttp) cc_final: 0.8383 (mtmm) REVERT: Z 353 LEU cc_start: 0.6905 (tp) cc_final: 0.6552 (tp) REVERT: Z 369 GLU cc_start: 0.7643 (mt-10) cc_final: 0.7159 (mt-10) REVERT: Z 374 LYS cc_start: 0.8506 (tppt) cc_final: 0.8196 (mmmt) REVERT: Z 445 GLU cc_start: 0.7088 (tp30) cc_final: 0.6655 (tp30) REVERT: Z 460 LYS cc_start: 0.8247 (mttt) cc_final: 0.8003 (ttmm) REVERT: Z 492 ASP cc_start: 0.7440 (t70) cc_final: 0.7012 (p0) REVERT: a 59 ASP cc_start: 0.7354 (m-30) cc_final: 0.7138 (m-30) REVERT: a 68 THR cc_start: 0.7299 (p) cc_final: 0.7074 (t) REVERT: a 85 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7058 (mt-10) REVERT: a 88 GLN cc_start: 0.8118 (mm110) cc_final: 0.7733 (mm110) REVERT: a 89 GLN cc_start: 0.8084 (tm-30) cc_final: 0.7873 (tm-30) REVERT: a 107 GLU cc_start: 0.7202 (tp30) cc_final: 0.6818 (tp30) REVERT: a 252 GLN cc_start: 0.7176 (OUTLIER) cc_final: 0.6663 (pp30) REVERT: a 268 GLU cc_start: 0.7384 (mm-30) cc_final: 0.7111 (mm-30) REVERT: a 362 VAL cc_start: 0.8078 (t) cc_final: 0.7799 (t) REVERT: a 379 LYS cc_start: 0.7935 (ttmt) cc_final: 0.7696 (ttmt) REVERT: a 380 HIS cc_start: 0.7914 (m90) cc_final: 0.7536 (m90) REVERT: a 472 GLU cc_start: 0.7069 (mt-10) cc_final: 0.6481 (mt-10) REVERT: a 479 SER cc_start: 0.8434 (t) cc_final: 0.8013 (p) REVERT: a 506 ARG cc_start: 0.7867 (mpp80) cc_final: 0.7603 (mpp80) REVERT: a 512 GLU cc_start: 0.6708 (mm-30) cc_final: 0.6245 (mp0) REVERT: a 519 GLU cc_start: 0.6995 (tt0) cc_final: 0.6557 (tt0) REVERT: b 52 ASN cc_start: 0.7445 (p0) cc_final: 0.7202 (p0) REVERT: b 55 MET cc_start: 0.7900 (ttp) cc_final: 0.7495 (ttm) REVERT: b 59 ASP cc_start: 0.7543 (m-30) cc_final: 0.7211 (m-30) REVERT: b 75 LYS cc_start: 0.8134 (mttm) cc_final: 0.7895 (mttt) REVERT: b 79 ASN cc_start: 0.7750 (OUTLIER) cc_final: 0.7512 (t0) REVERT: b 82 LYS cc_start: 0.7811 (tptp) cc_final: 0.7256 (tptp) REVERT: b 112 GLN cc_start: 0.7692 (tp-100) cc_final: 0.7031 (tp-100) REVERT: b 133 ASP cc_start: 0.7380 (m-30) cc_final: 0.6855 (m-30) REVERT: b 241 ASP cc_start: 0.6692 (OUTLIER) cc_final: 0.6111 (m-30) REVERT: b 267 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.7142 (mt-10) REVERT: b 289 LEU cc_start: 0.7907 (tp) cc_final: 0.7548 (tp) REVERT: b 291 TYR cc_start: 0.7333 (m-80) cc_final: 0.7104 (m-80) REVERT: b 295 GLU cc_start: 0.7011 (tp30) cc_final: 0.6759 (tp30) REVERT: b 324 GLU cc_start: 0.7577 (pt0) cc_final: 0.7327 (pm20) REVERT: b 383 SER cc_start: 0.8396 (p) cc_final: 0.8184 (m) REVERT: b 396 LYS cc_start: 0.8744 (ptmm) cc_final: 0.8391 (ptpp) REVERT: b 506 GLU cc_start: 0.7758 (tt0) cc_final: 0.7455 (tt0) REVERT: d 15 GLU cc_start: 0.7452 (pt0) cc_final: 0.7163 (pt0) REVERT: d 45 ASP cc_start: 0.6958 (t0) cc_final: 0.6570 (t0) REVERT: d 54 GLU cc_start: 0.7106 (tt0) cc_final: 0.6883 (tt0) REVERT: d 80 GLU cc_start: 0.7513 (mt-10) cc_final: 0.7152 (mt-10) REVERT: d 137 GLU cc_start: 0.7756 (mt-10) cc_final: 0.7517 (mt-10) REVERT: d 146 ASP cc_start: 0.7158 (t0) cc_final: 0.6709 (t70) REVERT: d 166 TYR cc_start: 0.8122 (m-80) cc_final: 0.7775 (m-80) REVERT: d 200 VAL cc_start: 0.8546 (t) cc_final: 0.8274 (p) REVERT: d 237 ILE cc_start: 0.8362 (mt) cc_final: 0.8030 (mm) REVERT: d 256 ASP cc_start: 0.6513 (t0) cc_final: 0.5941 (t0) REVERT: d 335 ASP cc_start: 0.7172 (t0) cc_final: 0.6826 (t0) REVERT: d 349 LEU cc_start: 0.8017 (tp) cc_final: 0.7251 (tt) REVERT: d 351 GLU cc_start: 0.7191 (pt0) cc_final: 0.6762 (pt0) REVERT: d 391 GLU cc_start: 0.7237 (tt0) cc_final: 0.6730 (tt0) REVERT: d 396 ASP cc_start: 0.7164 (m-30) cc_final: 0.6960 (m-30) REVERT: d 420 GLU cc_start: 0.7278 (tp30) cc_final: 0.6495 (mm-30) REVERT: d 430 ARG cc_start: 0.7970 (ptp-110) cc_final: 0.7682 (ptp90) REVERT: d 456 GLU cc_start: 0.6714 (mm-30) cc_final: 0.6285 (mm-30) REVERT: d 493 TYR cc_start: 0.7810 (OUTLIER) cc_final: 0.6640 (m-80) REVERT: d 513 GLU cc_start: 0.7605 (mm-30) cc_final: 0.7165 (mm-30) REVERT: e 39 LYS cc_start: 0.8445 (mttt) cc_final: 0.7568 (mttt) REVERT: e 48 LYS cc_start: 0.8328 (tttm) cc_final: 0.8055 (ttmm) REVERT: e 55 ARG cc_start: 0.7489 (OUTLIER) cc_final: 0.6950 (ttm170) REVERT: e 109 LYS cc_start: 0.8321 (tppp) cc_final: 0.7483 (tppp) REVERT: e 113 ASP cc_start: 0.7367 (m-30) cc_final: 0.6932 (m-30) REVERT: e 148 ASN cc_start: 0.7507 (m-40) cc_final: 0.7126 (m-40) REVERT: e 151 ASP cc_start: 0.7206 (m-30) cc_final: 0.6974 (m-30) REVERT: e 155 LYS cc_start: 0.8037 (mttt) cc_final: 0.7526 (mtmm) REVERT: e 156 LEU cc_start: 0.8534 (tt) cc_final: 0.8050 (tp) REVERT: e 159 SER cc_start: 0.8430 (m) cc_final: 0.7867 (p) REVERT: e 162 GLU cc_start: 0.7442 (tp30) cc_final: 0.6839 (mm-30) REVERT: e 178 ASP cc_start: 0.7193 (m-30) cc_final: 0.6625 (t70) REVERT: e 206 GLU cc_start: 0.7334 (mm-30) cc_final: 0.6536 (tm-30) REVERT: e 210 ASN cc_start: 0.6815 (m-40) cc_final: 0.6606 (m-40) REVERT: e 212 MET cc_start: 0.3670 (mmp) cc_final: 0.3464 (mmp) REVERT: e 332 ASN cc_start: 0.8400 (t0) cc_final: 0.8166 (t0) REVERT: e 339 ASP cc_start: 0.7008 (t0) cc_final: 0.6745 (t0) REVERT: e 345 TRP cc_start: 0.8944 (m100) cc_final: 0.8464 (m100) REVERT: e 349 GLN cc_start: 0.8507 (tm-30) cc_final: 0.8201 (tm-30) REVERT: e 352 GLU cc_start: 0.7730 (tp30) cc_final: 0.7077 (tp30) REVERT: e 383 GLN cc_start: 0.7899 (tt0) cc_final: 0.7620 (tt0) REVERT: e 413 LYS cc_start: 0.7576 (tttm) cc_final: 0.7352 (tttm) REVERT: e 420 GLU cc_start: 0.7050 (mt-10) cc_final: 0.6838 (mt-10) REVERT: e 437 SER cc_start: 0.8836 (p) cc_final: 0.8559 (t) REVERT: e 457 GLU cc_start: 0.7395 (mm-30) cc_final: 0.7092 (mm-30) REVERT: e 490 ASP cc_start: 0.7400 (t0) cc_final: 0.7039 (t0) REVERT: e 522 MET cc_start: 0.8079 (mmt) cc_final: 0.7775 (mmt) REVERT: e 536 GLN cc_start: 0.7786 (mm-40) cc_final: 0.7512 (tp40) REVERT: e 552 ASP cc_start: 0.7682 (t0) cc_final: 0.7414 (m-30) REVERT: e 553 ASN cc_start: 0.8284 (m-40) cc_final: 0.7888 (m110) REVERT: g 8 MET cc_start: 0.7779 (mmm) cc_final: 0.7447 (mtt) REVERT: g 42 LYS cc_start: 0.9064 (mtpt) cc_final: 0.8623 (mttp) REVERT: g 67 GLU cc_start: 0.7650 (pp20) cc_final: 0.7414 (pp20) REVERT: g 78 MET cc_start: 0.7962 (OUTLIER) cc_final: 0.7662 (mpp) REVERT: g 134 GLU cc_start: 0.7747 (tp30) cc_final: 0.7421 (tp30) REVERT: g 135 VAL cc_start: 0.7513 (OUTLIER) cc_final: 0.7197 (p) REVERT: g 173 GLU cc_start: 0.7627 (mt-10) cc_final: 0.7425 (mm-30) REVERT: g 177 ASP cc_start: 0.7296 (m-30) cc_final: 0.6849 (m-30) REVERT: g 180 LYS cc_start: 0.8603 (mmmm) cc_final: 0.8146 (mmmt) REVERT: g 228 ASP cc_start: 0.7459 (t0) cc_final: 0.7156 (t0) REVERT: g 247 ASP cc_start: 0.7062 (m-30) cc_final: 0.6797 (m-30) REVERT: g 344 LYS cc_start: 0.8009 (mppt) cc_final: 0.7731 (mttp) REVERT: g 356 LYS cc_start: 0.7382 (tmmt) cc_final: 0.6960 (ttpp) REVERT: g 367 PHE cc_start: 0.8258 (m-10) cc_final: 0.7827 (m-10) REVERT: g 453 ASP cc_start: 0.7482 (t0) cc_final: 0.7232 (t0) REVERT: g 541 THR cc_start: 0.8227 (t) cc_final: 0.7473 (p) REVERT: g 561 GLU cc_start: 0.6950 (mp0) cc_final: 0.6592 (mp0) REVERT: h 38 GLU cc_start: 0.8047 (mm-30) cc_final: 0.7701 (tp30) REVERT: h 50 ASP cc_start: 0.7660 (m-30) cc_final: 0.7346 (m-30) REVERT: h 55 THR cc_start: 0.8107 (p) cc_final: 0.7812 (p) REVERT: h 58 GLN cc_start: 0.8327 (mm-40) cc_final: 0.7946 (mm110) REVERT: h 59 LYS cc_start: 0.7937 (mmmm) cc_final: 0.7273 (mmmm) REVERT: h 65 ASP cc_start: 0.7969 (p0) cc_final: 0.7741 (p0) REVERT: h 71 LYS cc_start: 0.8101 (ttmm) cc_final: 0.7691 (ttmm) REVERT: h 107 GLU cc_start: 0.7371 (tp30) cc_final: 0.7024 (tp30) REVERT: h 138 GLU cc_start: 0.7055 (mt-10) cc_final: 0.6843 (mt-10) REVERT: h 158 LEU cc_start: 0.8419 (mt) cc_final: 0.8082 (mp) REVERT: h 161 CYS cc_start: 0.8473 (t) cc_final: 0.8186 (t) REVERT: h 166 MET cc_start: 0.8107 (mmp) cc_final: 0.7705 (mmt) REVERT: h 197 LYS cc_start: 0.8005 (mtpt) cc_final: 0.7684 (mtpt) REVERT: h 222 LYS cc_start: 0.8772 (tttt) cc_final: 0.8446 (tttm) REVERT: h 224 PHE cc_start: 0.8668 (t80) cc_final: 0.8307 (t80) REVERT: h 225 SER cc_start: 0.8356 (t) cc_final: 0.8044 (p) REVERT: h 335 GLN cc_start: 0.7594 (pm20) cc_final: 0.7125 (pm20) REVERT: h 360 GLU cc_start: 0.7448 (mm-30) cc_final: 0.7207 (mm-30) REVERT: h 386 ILE cc_start: 0.7676 (mt) cc_final: 0.7431 (mt) REVERT: h 466 ASN cc_start: 0.7689 (m-40) cc_final: 0.7318 (m-40) REVERT: p 57 GLU cc_start: 0.6094 (mp0) cc_final: 0.5817 (mm-30) REVERT: p 75 PHE cc_start: 0.7510 (t80) cc_final: 0.7151 (t80) REVERT: p 80 LYS cc_start: 0.7790 (mtpt) cc_final: 0.7528 (mttp) REVERT: p 82 LYS cc_start: 0.7175 (ttpp) cc_final: 0.6466 (ttpp) REVERT: p 86 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7207 (mt-10) REVERT: p 93 ARG cc_start: 0.8072 (mtp180) cc_final: 0.7402 (mmt-90) REVERT: p 139 PHE cc_start: 0.8408 (m-80) cc_final: 0.8134 (m-80) REVERT: p 171 GLU cc_start: 0.7543 (tt0) cc_final: 0.7103 (tt0) REVERT: p 200 ASN cc_start: 0.8585 (t0) cc_final: 0.8364 (t0) REVERT: p 213 LYS cc_start: 0.7887 (OUTLIER) cc_final: 0.7655 (ttpp) REVERT: p 231 ASP cc_start: 0.7207 (t0) cc_final: 0.6662 (t70) REVERT: p 237 ASN cc_start: 0.7068 (m-40) cc_final: 0.6761 (m110) REVERT: q 7 GLN cc_start: 0.7181 (tt0) cc_final: 0.6940 (tm-30) REVERT: q 18 TYR cc_start: 0.7485 (m-80) cc_final: 0.7253 (m-10) REVERT: q 20 SER cc_start: 0.8755 (t) cc_final: 0.8464 (p) REVERT: q 41 MET cc_start: 0.7805 (mmm) cc_final: 0.7517 (mtm) REVERT: q 58 HIS cc_start: 0.8102 (p90) cc_final: 0.7878 (p90) REVERT: q 122 LEU cc_start: 0.8750 (OUTLIER) cc_final: 0.8322 (tt) REVERT: q 140 LYS cc_start: 0.8142 (mmpt) cc_final: 0.7324 (mmpt) REVERT: q 144 GLU cc_start: 0.6866 (mp0) cc_final: 0.6407 (mp0) REVERT: q 158 GLU cc_start: 0.7073 (tp30) cc_final: 0.6812 (tp30) REVERT: q 186 VAL cc_start: 0.8148 (t) cc_final: 0.7920 (m) REVERT: q 208 ARG cc_start: 0.8005 (mmm-85) cc_final: 0.7697 (mmp80) REVERT: q 283 GLN cc_start: 0.8090 (tp40) cc_final: 0.7782 (tp40) REVERT: q 285 ASP cc_start: 0.6309 (t70) cc_final: 0.5873 (t0) REVERT: q 290 GLU cc_start: 0.7403 (pp20) cc_final: 0.6848 (pp20) REVERT: q 293 ASP cc_start: 0.6051 (m-30) cc_final: 0.5610 (m-30) REVERT: q 335 VAL cc_start: 0.7001 (t) cc_final: 0.6718 (t) REVERT: q 367 ARG cc_start: 0.8590 (mmm160) cc_final: 0.8275 (mmm160) REVERT: q 409 LYS cc_start: 0.7889 (tttp) cc_final: 0.7682 (tptp) REVERT: q 457 GLU cc_start: 0.7620 (mm-30) cc_final: 0.7169 (mm-30) REVERT: q 475 LEU cc_start: 0.8041 (tt) cc_final: 0.7384 (tt) REVERT: q 543 GLN cc_start: 0.8476 (mt0) cc_final: 0.8184 (mt0) REVERT: q 546 MET cc_start: 0.8517 (mmm) cc_final: 0.8278 (mmm) REVERT: z 9 LYS cc_start: 0.8853 (mtpt) cc_final: 0.8467 (mmmm) REVERT: z 20 LYS cc_start: 0.7786 (mmtt) cc_final: 0.7511 (mmmm) REVERT: z 24 THR cc_start: 0.8361 (m) cc_final: 0.7944 (p) REVERT: z 27 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6940 (mt-10) REVERT: z 120 ASP cc_start: 0.7385 (t0) cc_final: 0.7053 (t0) REVERT: z 195 GLU cc_start: 0.5667 (tt0) cc_final: 0.5167 (tt0) REVERT: z 197 MET cc_start: 0.7364 (tpp) cc_final: 0.6926 (tpp) REVERT: z 199 MET cc_start: 0.6944 (ptm) cc_final: 0.6691 (ptm) REVERT: z 216 ASP cc_start: 0.7548 (t0) cc_final: 0.7230 (t0) REVERT: z 236 LEU cc_start: 0.7075 (mm) cc_final: 0.6829 (mp) REVERT: z 258 GLN cc_start: 0.7402 (mt0) cc_final: 0.7069 (tt0) REVERT: z 355 TYR cc_start: 0.7935 (p90) cc_final: 0.7246 (p90) REVERT: z 363 LYS cc_start: 0.8211 (mtmm) cc_final: 0.7897 (mtpp) REVERT: z 366 TYR cc_start: 0.8041 (m-80) cc_final: 0.7820 (m-10) REVERT: z 408 ASP cc_start: 0.8476 (p0) cc_final: 0.8237 (p0) REVERT: z 412 ILE cc_start: 0.8401 (mp) cc_final: 0.8065 (tt) REVERT: z 425 TYR cc_start: 0.7649 (t80) cc_final: 0.7163 (t80) REVERT: z 492 ASP cc_start: 0.7759 (t70) cc_final: 0.7107 (p0) REVERT: z 510 TYR cc_start: 0.7304 (t80) cc_final: 0.6289 (t80) REVERT: z 514 ARG cc_start: 0.7508 (mmm-85) cc_final: 0.7174 (ttm-80) REVERT: z 529 LEU cc_start: 0.8055 (mm) cc_final: 0.7768 (mt) outliers start: 278 outliers final: 139 residues processed: 2458 average time/residue: 0.6988 time to fit residues: 2875.0617 Evaluate side-chains 2211 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 2054 time to evaluate : 5.681 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 THR Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 275 LYS Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 490 GLU Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 35 SER Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 166 LEU Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 237 THR Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 254 SER Chi-restraints excluded: chain B residue 381 GLU Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 210 ILE Chi-restraints excluded: chain D residue 211 ASP Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 314 LYS Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain D residue 421 ILE Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 196 ASP Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 353 HIS Chi-restraints excluded: chain E residue 357 SER Chi-restraints excluded: chain E residue 405 THR Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 535 LYS Chi-restraints excluded: chain G residue 9 ASN Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 84 THR Chi-restraints excluded: chain G residue 138 GLN Chi-restraints excluded: chain G residue 198 ILE Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 350 THR Chi-restraints excluded: chain G residue 366 SER Chi-restraints excluded: chain G residue 499 GLN Chi-restraints excluded: chain G residue 569 SER Chi-restraints excluded: chain G residue 580 LEU Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 76 VAL Chi-restraints excluded: chain H residue 161 CYS Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 285 VAL Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 448 VAL Chi-restraints excluded: chain H residue 511 THR Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 151 THR Chi-restraints excluded: chain Q residue 177 ILE Chi-restraints excluded: chain Q residue 179 SER Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 221 THR Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 282 LYS Chi-restraints excluded: chain Q residue 287 MET Chi-restraints excluded: chain Q residue 313 LEU Chi-restraints excluded: chain Q residue 336 CYS Chi-restraints excluded: chain Q residue 369 THR Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 507 GLU Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 242 TYR Chi-restraints excluded: chain Z residue 248 ASN Chi-restraints excluded: chain Z residue 295 ILE Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 110 LYS Chi-restraints excluded: chain a residue 172 ASP Chi-restraints excluded: chain a residue 188 LYS Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 54 CYS Chi-restraints excluded: chain b residue 79 ASN Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 241 ASP Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 329 PHE Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 439 GLN Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 87 SER Chi-restraints excluded: chain d residue 278 ILE Chi-restraints excluded: chain d residue 364 THR Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 493 TYR Chi-restraints excluded: chain e residue 55 ARG Chi-restraints excluded: chain e residue 169 SER Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 227 GLN Chi-restraints excluded: chain e residue 427 LEU Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 496 SER Chi-restraints excluded: chain e residue 512 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 78 MET Chi-restraints excluded: chain g residue 84 THR Chi-restraints excluded: chain g residue 135 VAL Chi-restraints excluded: chain g residue 139 VAL Chi-restraints excluded: chain g residue 282 LEU Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 167 SER Chi-restraints excluded: chain h residue 179 VAL Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 346 LEU Chi-restraints excluded: chain h residue 348 THR Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 481 VAL Chi-restraints excluded: chain p residue 150 SER Chi-restraints excluded: chain p residue 154 SER Chi-restraints excluded: chain p residue 184 SER Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 213 LYS Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain q residue 28 ILE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain q residue 113 VAL Chi-restraints excluded: chain q residue 122 LEU Chi-restraints excluded: chain q residue 259 THR Chi-restraints excluded: chain q residue 332 LEU Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 386 LEU Chi-restraints excluded: chain q residue 472 ASN Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 247 VAL Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 862 random chunks: chunk 435 optimal weight: 5.9990 chunk 242 optimal weight: 5.9990 chunk 651 optimal weight: 0.8980 chunk 533 optimal weight: 1.9990 chunk 215 optimal weight: 6.9990 chunk 784 optimal weight: 3.9990 chunk 847 optimal weight: 7.9990 chunk 698 optimal weight: 3.9990 chunk 777 optimal weight: 4.9990 chunk 267 optimal weight: 0.0770 chunk 629 optimal weight: 1.9990 overall best weight: 1.7944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 7 ASN A 64 ASN A 113 ASN A 261 GLN A 272 GLN ** B 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 79 ASN B 260 GLN ** E 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 353 HIS ** G 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 535 HIS G 567 GLN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 64 ASN H 123 HIS H 291 ASN ** H 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 451 GLN Z 104 GLN Z 217 HIS ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 79 ASN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 375 GLN b 484 GLN ** d 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 473 HIS g 9 ASN ** g 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 245 ASN h 363 ASN ** q 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 375 GLN z 69 GLN z 217 HIS ** z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7466 moved from start: 0.5006 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 67820 Z= 0.276 Angle : 0.654 10.597 91537 Z= 0.325 Chirality : 0.045 0.201 10905 Planarity : 0.004 0.089 11720 Dihedral : 6.154 127.551 9385 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 9.79 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.75 % Favored : 96.19 % Rotamer: Outliers : 4.25 % Allowed : 16.41 % Favored : 79.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % 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: -1.05 (0.08), residues: 8643 helix: 0.04 (0.08), residues: 4136 sheet: -0.97 (0.16), residues: 940 loop : -1.42 (0.10), residues: 3567 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP H 478 HIS 0.006 0.001 HIS Q 482 PHE 0.027 0.002 PHE b 311 TYR 0.024 0.002 TYR G 308 ARG 0.024 0.001 ARG Z 103 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2515 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 2202 time to evaluate : 5.818 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: A 71 SER cc_start: 0.8450 (t) cc_final: 0.7998 (m) REVERT: A 110 LYS cc_start: 0.8246 (tppp) cc_final: 0.7782 (ttmm) REVERT: A 138 ARG cc_start: 0.7089 (tmt170) cc_final: 0.6854 (tpm170) REVERT: A 164 MET cc_start: 0.7935 (mmm) cc_final: 0.7705 (mmm) REVERT: A 188 LYS cc_start: 0.8098 (tppt) cc_final: 0.7843 (tppt) REVERT: A 197 LYS cc_start: 0.8383 (ttpt) cc_final: 0.8029 (mtpp) REVERT: A 211 LYS cc_start: 0.7743 (mtmt) cc_final: 0.7475 (mtpt) REVERT: A 215 GLU cc_start: 0.7081 (pp20) cc_final: 0.6750 (pm20) REVERT: A 230 SER cc_start: 0.8686 (t) cc_final: 0.8404 (m) REVERT: A 300 LYS cc_start: 0.8218 (mppt) cc_final: 0.7943 (mmmt) REVERT: A 322 LYS cc_start: 0.7806 (mtmm) cc_final: 0.7495 (mtmm) REVERT: A 324 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7549 (mm-30) REVERT: A 325 ASP cc_start: 0.7464 (p0) cc_final: 0.7003 (p0) REVERT: A 343 ASN cc_start: 0.7584 (t0) cc_final: 0.7005 (t0) REVERT: A 396 ASP cc_start: 0.7444 (m-30) cc_final: 0.6895 (m-30) REVERT: A 397 GLU cc_start: 0.7627 (tm-30) cc_final: 0.7247 (tm-30) REVERT: A 450 GLU cc_start: 0.7172 (mm-30) cc_final: 0.6529 (mm-30) REVERT: A 476 LYS cc_start: 0.8458 (mttt) cc_final: 0.7996 (mmmm) REVERT: A 488 LYS cc_start: 0.6328 (OUTLIER) cc_final: 0.5895 (mtmt) REVERT: A 493 LYS cc_start: 0.8141 (OUTLIER) cc_final: 0.7625 (mmmt) REVERT: A 506 ARG cc_start: 0.7653 (mtm110) cc_final: 0.6669 (mtm-85) REVERT: A 533 GLU cc_start: 0.7358 (mm-30) cc_final: 0.7153 (mm-30) REVERT: A 544 MET cc_start: 0.6931 (tpp) cc_final: 0.6706 (tpt) REVERT: B 11 THR cc_start: 0.8110 (m) cc_final: 0.7533 (p) REVERT: B 27 ILE cc_start: 0.7566 (mt) cc_final: 0.7230 (mm) REVERT: B 31 ASP cc_start: 0.7376 (m-30) cc_final: 0.7174 (m-30) REVERT: B 75 LYS cc_start: 0.8179 (mmtp) cc_final: 0.7900 (mmtp) REVERT: B 81 SER cc_start: 0.8365 (t) cc_final: 0.7805 (p) REVERT: B 82 LYS cc_start: 0.7822 (ttpp) cc_final: 0.7328 (ttpp) REVERT: B 86 ASP cc_start: 0.7494 (p0) cc_final: 0.6657 (p0) REVERT: B 107 GLU cc_start: 0.7532 (tt0) cc_final: 0.7174 (tt0) REVERT: B 170 LYS cc_start: 0.7974 (pttp) cc_final: 0.7748 (pttt) REVERT: B 187 SER cc_start: 0.8380 (t) cc_final: 0.8075 (t) REVERT: B 188 THR cc_start: 0.8971 (p) cc_final: 0.8696 (t) REVERT: B 191 GLU cc_start: 0.7506 (mt-10) cc_final: 0.7266 (mt-10) REVERT: B 252 VAL cc_start: 0.8031 (t) cc_final: 0.7735 (m) REVERT: B 262 GLU cc_start: 0.7640 (tt0) cc_final: 0.7158 (tt0) REVERT: B 265 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7559 (mm-30) REVERT: B 269 MET cc_start: 0.7886 (tpp) cc_final: 0.7645 (tpp) REVERT: B 320 VAL cc_start: 0.8464 (t) cc_final: 0.8134 (p) REVERT: B 324 GLU cc_start: 0.7088 (tt0) cc_final: 0.6805 (tt0) REVERT: B 356 PHE cc_start: 0.7302 (m-10) cc_final: 0.7005 (m-80) REVERT: B 360 LYS cc_start: 0.8968 (ptmt) cc_final: 0.8764 (pttp) REVERT: B 363 GLU cc_start: 0.7478 (mt-10) cc_final: 0.7166 (mm-30) REVERT: B 418 GLU cc_start: 0.8101 (tm-30) cc_final: 0.7723 (tm-30) REVERT: B 431 GLU cc_start: 0.8006 (mt-10) cc_final: 0.7674 (mt-10) REVERT: B 439 GLN cc_start: 0.6837 (mm-40) cc_final: 0.6479 (mm-40) REVERT: B 473 ASP cc_start: 0.7489 (t0) cc_final: 0.6869 (t0) REVERT: B 492 LYS cc_start: 0.8350 (tttt) cc_final: 0.8062 (ttpp) REVERT: B 518 ARG cc_start: 0.7540 (mtp85) cc_final: 0.7302 (ttm-80) REVERT: D 13 ASN cc_start: 0.8097 (t0) cc_final: 0.7827 (t0) REVERT: D 44 MET cc_start: 0.8628 (mmm) cc_final: 0.8171 (mmm) REVERT: D 58 SER cc_start: 0.7972 (t) cc_final: 0.7718 (t) REVERT: D 66 LYS cc_start: 0.8563 (ttpp) cc_final: 0.8202 (ttpp) REVERT: D 80 GLU cc_start: 0.6967 (OUTLIER) cc_final: 0.6720 (mm-30) REVERT: D 123 SER cc_start: 0.7909 (m) cc_final: 0.7415 (t) REVERT: D 234 ILE cc_start: 0.8724 (OUTLIER) cc_final: 0.8391 (mm) REVERT: D 237 ILE cc_start: 0.8014 (mm) cc_final: 0.7617 (mt) REVERT: D 300 LEU cc_start: 0.8615 (tt) cc_final: 0.8279 (tp) REVERT: D 306 SER cc_start: 0.8483 (m) cc_final: 0.8203 (t) REVERT: D 314 LYS cc_start: 0.8859 (OUTLIER) cc_final: 0.8561 (mtmm) REVERT: D 317 GLU cc_start: 0.7203 (OUTLIER) cc_final: 0.6359 (tm-30) REVERT: D 319 GLU cc_start: 0.7882 (mm-30) cc_final: 0.7148 (mm-30) REVERT: D 361 VAL cc_start: 0.7484 (OUTLIER) cc_final: 0.7259 (p) REVERT: D 475 ASN cc_start: 0.8290 (m-40) cc_final: 0.8073 (m-40) REVERT: D 477 GLU cc_start: 0.7524 (mm-30) cc_final: 0.7241 (tp30) REVERT: D 483 SER cc_start: 0.8193 (t) cc_final: 0.7962 (m) REVERT: D 526 PHE cc_start: 0.8666 (m-80) cc_final: 0.8190 (m-80) REVERT: E 25 MET cc_start: 0.4946 (mpp) cc_final: 0.4655 (mmt) REVERT: E 39 LYS cc_start: 0.8411 (mttm) cc_final: 0.8048 (mtmm) REVERT: E 80 GLU cc_start: 0.7501 (tt0) cc_final: 0.7225 (tt0) REVERT: E 127 SER cc_start: 0.8216 (m) cc_final: 0.7695 (t) REVERT: E 131 ASP cc_start: 0.7580 (m-30) cc_final: 0.7157 (m-30) REVERT: E 185 LYS cc_start: 0.8433 (mttt) cc_final: 0.8175 (mttt) REVERT: E 196 ASP cc_start: 0.6127 (OUTLIER) cc_final: 0.5538 (t0) REVERT: E 198 ASP cc_start: 0.7618 (m-30) cc_final: 0.7132 (m-30) REVERT: E 212 MET cc_start: 0.4030 (mmm) cc_final: 0.3018 (mtt) REVERT: E 282 LYS cc_start: 0.8654 (tppt) cc_final: 0.8371 (mmmm) REVERT: E 294 GLU cc_start: 0.7895 (tm-30) cc_final: 0.7650 (tm-30) REVERT: E 296 GLN cc_start: 0.8144 (OUTLIER) cc_final: 0.7732 (mp10) REVERT: E 322 ILE cc_start: 0.7739 (mm) cc_final: 0.7389 (mt) REVERT: E 336 LEU cc_start: 0.8302 (tp) cc_final: 0.8077 (tp) REVERT: E 367 GLN cc_start: 0.7482 (mp10) cc_final: 0.7264 (mp10) REVERT: E 418 GLU cc_start: 0.7251 (tp30) cc_final: 0.6928 (tp30) REVERT: E 457 GLU cc_start: 0.7773 (mm-30) cc_final: 0.7535 (mm-30) REVERT: E 481 MET cc_start: 0.7731 (mtp) cc_final: 0.7494 (mtt) REVERT: E 490 ASP cc_start: 0.7357 (p0) cc_final: 0.6811 (p0) REVERT: E 507 ILE cc_start: 0.8454 (mt) cc_final: 0.8069 (mt) REVERT: G 78 MET cc_start: 0.8308 (mmm) cc_final: 0.8105 (tpp) REVERT: G 79 LEU cc_start: 0.8554 (OUTLIER) cc_final: 0.8348 (mm) REVERT: G 86 ASP cc_start: 0.8004 (t0) cc_final: 0.7278 (t0) REVERT: G 87 GLU cc_start: 0.7027 (mp0) cc_final: 0.6484 (mp0) REVERT: G 88 GLU cc_start: 0.8163 (tp30) cc_final: 0.7895 (tp30) REVERT: G 113 GLU cc_start: 0.7061 (mt-10) cc_final: 0.6797 (mp0) REVERT: G 146 GLU cc_start: 0.7448 (mm-30) cc_final: 0.6654 (mm-30) REVERT: G 176 LEU cc_start: 0.7424 (tp) cc_final: 0.7141 (tp) REVERT: G 251 GLU cc_start: 0.7792 (mt-10) cc_final: 0.7486 (mm-30) REVERT: G 265 LYS cc_start: 0.8116 (mmmt) cc_final: 0.7805 (mmmt) REVERT: G 298 GLU cc_start: 0.7283 (tt0) cc_final: 0.7047 (tt0) REVERT: G 322 LYS cc_start: 0.7410 (pptt) cc_final: 0.6781 (pttm) REVERT: G 493 GLN cc_start: 0.7462 (pp30) cc_final: 0.7110 (pp30) REVERT: G 523 ASP cc_start: 0.7502 (t0) cc_final: 0.7279 (p0) REVERT: G 550 LYS cc_start: 0.7910 (mmtm) cc_final: 0.7681 (ptpp) REVERT: G 552 VAL cc_start: 0.8691 (p) cc_final: 0.8373 (m) REVERT: G 575 GLU cc_start: 0.7540 (mm-30) cc_final: 0.7188 (mm-30) REVERT: H 38 GLU cc_start: 0.7588 (tp30) cc_final: 0.7087 (tp30) REVERT: H 63 SER cc_start: 0.8112 (t) cc_final: 0.7660 (m) REVERT: H 64 ASN cc_start: 0.7636 (OUTLIER) cc_final: 0.7253 (p0) REVERT: H 76 VAL cc_start: 0.8510 (OUTLIER) cc_final: 0.8288 (p) REVERT: H 91 ASP cc_start: 0.8210 (t70) cc_final: 0.7985 (t0) REVERT: H 93 GLU cc_start: 0.7079 (OUTLIER) cc_final: 0.6742 (tm-30) REVERT: H 111 GLU cc_start: 0.8097 (tp30) cc_final: 0.7741 (mm-30) REVERT: H 121 SER cc_start: 0.8699 (t) cc_final: 0.8445 (p) REVERT: H 247 GLU cc_start: 0.7954 (pt0) cc_final: 0.7736 (pt0) REVERT: H 249 GLU cc_start: 0.6715 (pm20) cc_final: 0.6295 (pm20) REVERT: H 280 GLU cc_start: 0.7523 (tp30) cc_final: 0.7132 (tp30) REVERT: H 283 ARG cc_start: 0.8149 (tpp80) cc_final: 0.7801 (tpp-160) REVERT: H 324 ASN cc_start: 0.8160 (m-40) cc_final: 0.7718 (m110) REVERT: H 373 THR cc_start: 0.8709 (m) cc_final: 0.8433 (m) REVERT: H 388 GLU cc_start: 0.7815 (tp30) cc_final: 0.7273 (tp30) REVERT: H 440 ASN cc_start: 0.8272 (m-40) cc_final: 0.7893 (m-40) REVERT: H 447 GLU cc_start: 0.7895 (pp20) cc_final: 0.7012 (pp20) REVERT: H 451 ARG cc_start: 0.8161 (tpp80) cc_final: 0.7465 (tpp80) REVERT: H 482 VAL cc_start: 0.8204 (t) cc_final: 0.7814 (m) REVERT: H 498 GLU cc_start: 0.7063 (tt0) cc_final: 0.6820 (tt0) REVERT: H 525 THR cc_start: 0.8416 (m) cc_final: 0.8074 (p) REVERT: Q 4 ARG cc_start: 0.6239 (ttt180) cc_final: 0.5955 (ttt180) REVERT: Q 36 ARG cc_start: 0.7636 (mtm-85) cc_final: 0.7209 (mtp85) REVERT: Q 37 GLU cc_start: 0.7863 (tp30) cc_final: 0.7599 (tp30) REVERT: Q 44 THR cc_start: 0.8632 (OUTLIER) cc_final: 0.8352 (m) REVERT: Q 67 ASP cc_start: 0.7209 (t0) cc_final: 0.6999 (t70) REVERT: Q 71 MET cc_start: 0.8347 (OUTLIER) cc_final: 0.7457 (ttp) REVERT: Q 90 GLU cc_start: 0.7797 (tp30) cc_final: 0.7439 (tp30) REVERT: Q 92 GLN cc_start: 0.8330 (mm-40) cc_final: 0.6927 (tm-30) REVERT: Q 96 MET cc_start: 0.7185 (mmm) cc_final: 0.6865 (mmm) REVERT: Q 116 LYS cc_start: 0.8587 (tmtt) cc_final: 0.8302 (tmtt) REVERT: Q 120 MET cc_start: 0.7685 (ttm) cc_final: 0.7321 (ttm) REVERT: Q 144 GLU cc_start: 0.7859 (mm-30) cc_final: 0.7599 (mm-30) REVERT: Q 153 LYS cc_start: 0.7427 (mmtt) cc_final: 0.7114 (mmmt) REVERT: Q 167 ILE cc_start: 0.7979 (pt) cc_final: 0.7721 (mt) REVERT: Q 169 SER cc_start: 0.8882 (m) cc_final: 0.8510 (p) REVERT: Q 262 LYS cc_start: 0.8629 (tppt) cc_final: 0.8355 (mmmt) REVERT: Q 282 LYS cc_start: 0.8478 (mptt) cc_final: 0.8270 (ttmt) REVERT: Q 314 ASN cc_start: 0.8393 (p0) cc_final: 0.8106 (p0) REVERT: Q 328 GLU cc_start: 0.7551 (tp30) cc_final: 0.7328 (tp30) REVERT: Q 339 THR cc_start: 0.7391 (m) cc_final: 0.6865 (p) REVERT: Q 402 ASP cc_start: 0.7436 (m-30) cc_final: 0.7137 (m-30) REVERT: Q 477 ASN cc_start: 0.8383 (m-40) cc_final: 0.8057 (m110) REVERT: Q 533 GLU cc_start: 0.7532 (mm-30) cc_final: 0.7032 (tp30) REVERT: Z 16 ASP cc_start: 0.6974 (m-30) cc_final: 0.6479 (m-30) REVERT: Z 69 GLN cc_start: 0.7877 (mt0) cc_final: 0.7401 (mt0) REVERT: Z 85 GLU cc_start: 0.7310 (tt0) cc_final: 0.6988 (tt0) REVERT: Z 104 GLN cc_start: 0.8744 (OUTLIER) cc_final: 0.8443 (mm110) REVERT: Z 120 ASP cc_start: 0.7314 (t0) cc_final: 0.7005 (t0) REVERT: Z 123 GLU cc_start: 0.7353 (mm-30) cc_final: 0.6891 (mm-30) REVERT: Z 127 LYS cc_start: 0.8618 (mmmm) cc_final: 0.8138 (mttm) REVERT: Z 128 GLU cc_start: 0.7796 (mm-30) cc_final: 0.7415 (mt-10) REVERT: Z 131 LYS cc_start: 0.8175 (mttt) cc_final: 0.7962 (mmmm) REVERT: Z 188 ASN cc_start: 0.8040 (t0) cc_final: 0.7803 (t0) REVERT: Z 221 HIS cc_start: 0.7750 (m-70) cc_final: 0.7413 (m170) REVERT: Z 229 LYS cc_start: 0.8086 (mmmt) cc_final: 0.7820 (tppt) REVERT: Z 248 ASN cc_start: 0.6425 (OUTLIER) cc_final: 0.5956 (p0) REVERT: Z 321 LYS cc_start: 0.8806 (mttp) cc_final: 0.8431 (mtmm) REVERT: Z 342 ASP cc_start: 0.6627 (p0) cc_final: 0.6356 (p0) REVERT: Z 361 GLU cc_start: 0.6570 (pp20) cc_final: 0.6222 (pp20) REVERT: Z 366 TYR cc_start: 0.7979 (m-80) cc_final: 0.7767 (m-80) REVERT: Z 374 LYS cc_start: 0.8619 (tppt) cc_final: 0.8327 (mmmt) REVERT: Z 400 ARG cc_start: 0.7476 (mmt-90) cc_final: 0.7264 (mmt-90) REVERT: Z 431 MET cc_start: 0.7342 (tpt) cc_final: 0.6767 (mmm) REVERT: Z 439 LYS cc_start: 0.8564 (mmmt) cc_final: 0.8223 (mmmm) REVERT: Z 441 LYS cc_start: 0.7836 (mmmt) cc_final: 0.7508 (mmtt) REVERT: Z 445 GLU cc_start: 0.7064 (tp30) cc_final: 0.6737 (tp30) REVERT: Z 474 GLU cc_start: 0.7475 (mm-30) cc_final: 0.6507 (mp0) REVERT: Z 492 ASP cc_start: 0.7657 (t70) cc_final: 0.7387 (t70) REVERT: a 9 ARG cc_start: 0.6315 (tpp80) cc_final: 0.5885 (tpp80) REVERT: a 23 ASP cc_start: 0.6550 (m-30) cc_final: 0.6294 (m-30) REVERT: a 85 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7091 (mt-10) REVERT: a 88 GLN cc_start: 0.8177 (mm110) cc_final: 0.7801 (mm110) REVERT: a 107 GLU cc_start: 0.7434 (tp30) cc_final: 0.6953 (tp30) REVERT: a 142 GLU cc_start: 0.7495 (tm-30) cc_final: 0.5782 (mm-30) REVERT: a 195 GLU cc_start: 0.6832 (tm-30) cc_final: 0.6497 (tm-30) REVERT: a 197 LYS cc_start: 0.8144 (mmmm) cc_final: 0.7099 (mtmt) REVERT: a 268 GLU cc_start: 0.7577 (mm-30) cc_final: 0.7335 (mm-30) REVERT: a 280 ILE cc_start: 0.8235 (pt) cc_final: 0.8007 (pt) REVERT: a 286 LYS cc_start: 0.7414 (mmtm) cc_final: 0.7176 (mmtm) REVERT: a 303 ASP cc_start: 0.6687 (p0) cc_final: 0.6462 (p0) REVERT: a 362 VAL cc_start: 0.8160 (t) cc_final: 0.7644 (m) REVERT: a 380 HIS cc_start: 0.8069 (m90) cc_final: 0.7632 (m90) REVERT: a 417 ASN cc_start: 0.7575 (OUTLIER) cc_final: 0.7311 (m-40) REVERT: a 445 GLN cc_start: 0.7955 (tt0) cc_final: 0.7739 (tm-30) REVERT: a 469 ASP cc_start: 0.6601 (p0) cc_final: 0.5957 (p0) REVERT: a 472 GLU cc_start: 0.6996 (mt-10) cc_final: 0.6650 (mt-10) REVERT: a 479 SER cc_start: 0.8582 (t) cc_final: 0.8237 (p) REVERT: a 506 ARG cc_start: 0.7828 (mpp80) cc_final: 0.7568 (mpp80) REVERT: a 519 GLU cc_start: 0.7132 (tt0) cc_final: 0.6660 (tt0) REVERT: b 55 MET cc_start: 0.7870 (ttp) cc_final: 0.7560 (ttm) REVERT: b 59 ASP cc_start: 0.7678 (m-30) cc_final: 0.7301 (m-30) REVERT: b 75 LYS cc_start: 0.8102 (mttm) cc_final: 0.7891 (mttt) REVERT: b 79 ASN cc_start: 0.7764 (t0) cc_final: 0.7523 (t0) REVERT: b 82 LYS cc_start: 0.7834 (tptp) cc_final: 0.7156 (tptp) REVERT: b 86 ASP cc_start: 0.7223 (m-30) cc_final: 0.6629 (m-30) REVERT: b 87 GLU cc_start: 0.7602 (tp30) cc_final: 0.7275 (tp30) REVERT: b 133 ASP cc_start: 0.7449 (m-30) cc_final: 0.6859 (m-30) REVERT: b 170 LYS cc_start: 0.8181 (pttm) cc_final: 0.7867 (ptmt) REVERT: b 185 LYS cc_start: 0.8727 (mmmm) cc_final: 0.8444 (mmmm) REVERT: b 205 ASP cc_start: 0.7901 (t0) cc_final: 0.7639 (t0) REVERT: b 251 LYS cc_start: 0.8519 (tppt) cc_final: 0.8023 (mmmm) REVERT: b 267 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7222 (mt-10) REVERT: b 289 LEU cc_start: 0.8228 (tp) cc_final: 0.7768 (tp) REVERT: b 324 GLU cc_start: 0.7706 (pt0) cc_final: 0.7489 (pm20) REVERT: b 396 LYS cc_start: 0.8687 (ptmm) cc_final: 0.8368 (ptmm) REVERT: b 489 GLU cc_start: 0.7671 (mt-10) cc_final: 0.7107 (pt0) REVERT: b 506 GLU cc_start: 0.7711 (tt0) cc_final: 0.7414 (tt0) REVERT: d 31 VAL cc_start: 0.7649 (OUTLIER) cc_final: 0.7373 (t) REVERT: d 54 GLU cc_start: 0.7475 (tt0) cc_final: 0.7255 (tt0) REVERT: d 80 GLU cc_start: 0.7569 (mt-10) cc_final: 0.7143 (mt-10) REVERT: d 146 ASP cc_start: 0.7262 (t0) cc_final: 0.6744 (t70) REVERT: d 166 TYR cc_start: 0.7986 (m-80) cc_final: 0.7717 (m-80) REVERT: d 188 ASN cc_start: 0.8056 (m-40) cc_final: 0.7853 (m-40) REVERT: d 230 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7497 (mp0) REVERT: d 349 LEU cc_start: 0.8351 (tp) cc_final: 0.7798 (tt) REVERT: d 351 GLU cc_start: 0.7447 (pt0) cc_final: 0.6933 (pt0) REVERT: d 352 GLU cc_start: 0.5053 (pm20) cc_final: 0.4836 (pm20) REVERT: d 367 ARG cc_start: 0.7929 (mmm160) cc_final: 0.7481 (mmp80) REVERT: d 430 ARG cc_start: 0.8035 (ptp-110) cc_final: 0.7819 (ptp90) REVERT: d 456 GLU cc_start: 0.7201 (mm-30) cc_final: 0.6782 (mm-30) REVERT: d 474 GLU cc_start: 0.5164 (pm20) cc_final: 0.4863 (pm20) REVERT: d 493 TYR cc_start: 0.7980 (OUTLIER) cc_final: 0.6723 (m-80) REVERT: d 513 GLU cc_start: 0.7720 (mm-30) cc_final: 0.7313 (mm-30) REVERT: e 39 LYS cc_start: 0.8561 (mttt) cc_final: 0.7860 (ptpp) REVERT: e 48 LYS cc_start: 0.8506 (tttm) cc_final: 0.8213 (ttmt) REVERT: e 109 LYS cc_start: 0.8377 (tppp) cc_final: 0.8064 (tppp) REVERT: e 131 ASP cc_start: 0.8051 (t70) cc_final: 0.7834 (t0) REVERT: e 148 ASN cc_start: 0.7736 (m-40) cc_final: 0.7378 (m-40) REVERT: e 151 ASP cc_start: 0.7375 (m-30) cc_final: 0.7172 (m-30) REVERT: e 155 LYS cc_start: 0.7973 (mttt) cc_final: 0.7590 (mtmm) REVERT: e 156 LEU cc_start: 0.8618 (tt) cc_final: 0.8158 (tt) REVERT: e 159 SER cc_start: 0.8298 (m) cc_final: 0.7643 (p) REVERT: e 178 ASP cc_start: 0.7280 (m-30) cc_final: 0.6663 (t70) REVERT: e 185 LYS cc_start: 0.7852 (mttt) cc_final: 0.7549 (mtpp) REVERT: e 197 HIS cc_start: 0.4654 (p-80) cc_final: 0.4154 (p-80) REVERT: e 236 ASP cc_start: 0.7208 (m-30) cc_final: 0.6866 (m-30) REVERT: e 294 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7769 (mm-30) REVERT: e 327 PHE cc_start: 0.8851 (OUTLIER) cc_final: 0.8591 (m-80) REVERT: e 339 ASP cc_start: 0.7166 (t0) cc_final: 0.6909 (t0) REVERT: e 345 TRP cc_start: 0.8949 (m100) cc_final: 0.8615 (m100) REVERT: e 352 GLU cc_start: 0.7853 (tp30) cc_final: 0.7454 (tp30) REVERT: e 361 ARG cc_start: 0.7836 (ptp-110) cc_final: 0.7535 (ptp-110) REVERT: e 413 LYS cc_start: 0.7682 (tttm) cc_final: 0.7437 (tttm) REVERT: e 437 SER cc_start: 0.8888 (p) cc_final: 0.8425 (t) REVERT: e 490 ASP cc_start: 0.7743 (t0) cc_final: 0.7374 (t0) REVERT: e 522 MET cc_start: 0.8271 (mmt) cc_final: 0.7854 (mmt) REVERT: e 552 ASP cc_start: 0.7751 (t0) cc_final: 0.7495 (m-30) REVERT: e 553 ASN cc_start: 0.8572 (m-40) cc_final: 0.8343 (m110) REVERT: g 8 MET cc_start: 0.7975 (mmm) cc_final: 0.7721 (mtt) REVERT: g 42 LYS cc_start: 0.9180 (mtpt) cc_final: 0.8786 (mttp) REVERT: g 78 MET cc_start: 0.7650 (OUTLIER) cc_final: 0.7226 (mpp) REVERT: g 86 ASP cc_start: 0.8126 (t0) cc_final: 0.7695 (t0) REVERT: g 115 ASN cc_start: 0.8493 (t0) cc_final: 0.7820 (t0) REVERT: g 127 LYS cc_start: 0.7980 (mtpp) cc_final: 0.7670 (mtmt) REVERT: g 134 GLU cc_start: 0.7828 (tp30) cc_final: 0.7502 (tp30) REVERT: g 161 THR cc_start: 0.8955 (OUTLIER) cc_final: 0.8686 (t) REVERT: g 180 LYS cc_start: 0.8465 (mmmm) cc_final: 0.7905 (mmmt) REVERT: g 203 TYR cc_start: 0.7364 (m-80) cc_final: 0.7097 (m-80) REVERT: g 233 LYS cc_start: 0.8959 (mmmt) cc_final: 0.8723 (mmmm) REVERT: g 247 ASP cc_start: 0.7578 (m-30) cc_final: 0.7216 (m-30) REVERT: g 262 GLU cc_start: 0.7217 (OUTLIER) cc_final: 0.7001 (pm20) REVERT: g 278 GLU cc_start: 0.7917 (tt0) cc_final: 0.7510 (tp30) REVERT: g 330 ARG cc_start: 0.7633 (mmp80) cc_final: 0.7302 (mtp85) REVERT: g 344 LYS cc_start: 0.8043 (mppt) cc_final: 0.7789 (mttp) REVERT: g 345 GLU cc_start: 0.7161 (mm-30) cc_final: 0.6941 (mm-30) REVERT: g 356 LYS cc_start: 0.7788 (tmmt) cc_final: 0.7398 (ttpp) REVERT: g 367 PHE cc_start: 0.8443 (m-10) cc_final: 0.8191 (m-10) REVERT: g 453 ASP cc_start: 0.7571 (t0) cc_final: 0.7359 (t0) REVERT: g 481 MET cc_start: 0.7887 (mmm) cc_final: 0.7618 (mmm) REVERT: g 510 GLU cc_start: 0.7439 (tp30) cc_final: 0.6989 (mm-30) REVERT: g 559 ILE cc_start: 0.8957 (mm) cc_final: 0.8628 (mt) REVERT: h 1 MET cc_start: 0.7690 (OUTLIER) cc_final: 0.7342 (ppp) REVERT: h 38 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7846 (tp30) REVERT: h 50 ASP cc_start: 0.7745 (m-30) cc_final: 0.7353 (m-30) REVERT: h 58 GLN cc_start: 0.8500 (mm-40) cc_final: 0.8260 (mm110) REVERT: h 59 LYS cc_start: 0.8236 (mmmm) cc_final: 0.7670 (mmmm) REVERT: h 65 ASP cc_start: 0.8056 (p0) cc_final: 0.7856 (p0) REVERT: h 71 LYS cc_start: 0.8355 (ttmm) cc_final: 0.7979 (ttmm) REVERT: h 107 GLU cc_start: 0.7474 (tp30) cc_final: 0.7130 (tp30) REVERT: h 161 CYS cc_start: 0.8503 (t) cc_final: 0.8213 (t) REVERT: h 166 MET cc_start: 0.8177 (mmp) cc_final: 0.7656 (mmt) REVERT: h 197 LYS cc_start: 0.8230 (mtpt) cc_final: 0.7594 (mtpt) REVERT: h 222 LYS cc_start: 0.8731 (tttt) cc_final: 0.8407 (tttm) REVERT: h 224 PHE cc_start: 0.8827 (t80) cc_final: 0.8409 (t80) REVERT: h 225 SER cc_start: 0.8517 (t) cc_final: 0.8119 (p) REVERT: h 245 ASN cc_start: 0.8102 (t160) cc_final: 0.7818 (t0) REVERT: h 255 ASP cc_start: 0.2782 (OUTLIER) cc_final: 0.1551 (t70) REVERT: h 262 GLU cc_start: 0.7384 (mp0) cc_final: 0.7090 (mp0) REVERT: h 266 ASP cc_start: 0.7882 (m-30) cc_final: 0.7669 (t0) REVERT: h 270 ILE cc_start: 0.8893 (OUTLIER) cc_final: 0.8523 (tp) REVERT: h 274 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7322 (mp0) REVERT: h 301 ASP cc_start: 0.7383 (t0) cc_final: 0.6858 (t0) REVERT: h 321 ASP cc_start: 0.6809 (m-30) cc_final: 0.6002 (m-30) REVERT: h 335 GLN cc_start: 0.7528 (pm20) cc_final: 0.7307 (pm20) REVERT: h 356 GLN cc_start: 0.8018 (pt0) cc_final: 0.7791 (tt0) REVERT: h 388 GLU cc_start: 0.7122 (tp30) cc_final: 0.6550 (tm-30) REVERT: h 426 ASP cc_start: 0.8025 (m-30) cc_final: 0.7814 (m-30) REVERT: h 466 ASN cc_start: 0.7996 (m-40) cc_final: 0.7422 (m110) REVERT: h 473 SER cc_start: 0.8126 (m) cc_final: 0.7776 (p) REVERT: p 56 LEU cc_start: 0.7000 (mp) cc_final: 0.6414 (mm) REVERT: p 57 GLU cc_start: 0.6337 (mp0) cc_final: 0.5980 (mm-30) REVERT: p 61 LEU cc_start: 0.7737 (tp) cc_final: 0.7358 (pp) REVERT: p 75 PHE cc_start: 0.7617 (t80) cc_final: 0.7349 (t80) REVERT: p 79 TYR cc_start: 0.6730 (t80) cc_final: 0.6050 (t80) REVERT: p 80 LYS cc_start: 0.7893 (mtpt) cc_final: 0.7532 (mttp) REVERT: p 82 LYS cc_start: 0.7219 (ttpp) cc_final: 0.6641 (ttpp) REVERT: p 86 GLU cc_start: 0.7532 (mt-10) cc_final: 0.7200 (mt-10) REVERT: p 88 ARG cc_start: 0.8245 (tmm160) cc_final: 0.7683 (tmm160) REVERT: p 93 ARG cc_start: 0.8174 (mtp180) cc_final: 0.7586 (mmt-90) REVERT: p 139 PHE cc_start: 0.8466 (m-80) cc_final: 0.8029 (m-80) REVERT: p 149 GLN cc_start: 0.8871 (mt0) cc_final: 0.8566 (mt0) REVERT: p 156 LEU cc_start: 0.8073 (mt) cc_final: 0.7751 (mt) REVERT: p 159 SER cc_start: 0.8383 (t) cc_final: 0.7849 (p) REVERT: p 166 GLU cc_start: 0.7904 (pm20) cc_final: 0.7468 (pm20) REVERT: p 171 GLU cc_start: 0.7526 (tt0) cc_final: 0.6989 (tt0) REVERT: p 196 GLU cc_start: 0.6708 (tm-30) cc_final: 0.6453 (tm-30) REVERT: p 231 ASP cc_start: 0.7486 (t0) cc_final: 0.6873 (t70) REVERT: p 237 ASN cc_start: 0.7549 (m-40) cc_final: 0.6886 (m110) REVERT: q 7 GLN cc_start: 0.7477 (tt0) cc_final: 0.6957 (pp30) REVERT: q 20 SER cc_start: 0.8805 (t) cc_final: 0.8353 (p) REVERT: q 61 LYS cc_start: 0.8033 (ttpp) cc_final: 0.7719 (ttpp) REVERT: q 122 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8560 (tt) REVERT: q 180 GLU cc_start: 0.7141 (tp30) cc_final: 0.6795 (mm-30) REVERT: q 208 ARG cc_start: 0.8224 (mmm-85) cc_final: 0.8024 (mmp80) REVERT: q 293 ASP cc_start: 0.5935 (m-30) cc_final: 0.5433 (m-30) REVERT: q 307 GLU cc_start: 0.7391 (pp20) cc_final: 0.7113 (pp20) REVERT: q 335 VAL cc_start: 0.7597 (t) cc_final: 0.7373 (t) REVERT: q 395 ASP cc_start: 0.7198 (m-30) cc_final: 0.6755 (m-30) REVERT: q 470 ASP cc_start: 0.6743 (t0) cc_final: 0.6436 (t0) REVERT: q 473 GLU cc_start: 0.7639 (mm-30) cc_final: 0.7033 (mm-30) REVERT: q 500 ASP cc_start: 0.8272 (t0) cc_final: 0.8064 (t0) REVERT: q 515 GLU cc_start: 0.8057 (mp0) cc_final: 0.7710 (mp0) REVERT: q 520 MET cc_start: 0.8557 (OUTLIER) cc_final: 0.8315 (mmp) REVERT: q 533 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7238 (mp0) REVERT: q 546 MET cc_start: 0.8798 (mmm) cc_final: 0.8272 (mmm) REVERT: z 9 LYS cc_start: 0.8955 (mtpt) cc_final: 0.8737 (mtmm) REVERT: z 20 LYS cc_start: 0.7709 (mmtt) cc_final: 0.7490 (mmmm) REVERT: z 24 THR cc_start: 0.8328 (m) cc_final: 0.7921 (p) REVERT: z 27 GLU cc_start: 0.7196 (mt-10) cc_final: 0.6858 (mt-10) REVERT: z 45 MET cc_start: 0.8080 (OUTLIER) cc_final: 0.7860 (mtm) REVERT: z 69 GLN cc_start: 0.7782 (tt0) cc_final: 0.7265 (tt0) REVERT: z 120 ASP cc_start: 0.7463 (t0) cc_final: 0.7083 (t0) REVERT: z 123 GLU cc_start: 0.7511 (mm-30) cc_final: 0.7228 (mp0) REVERT: z 195 GLU cc_start: 0.6190 (tt0) cc_final: 0.5971 (tt0) REVERT: z 216 ASP cc_start: 0.7632 (t0) cc_final: 0.7275 (t0) REVERT: z 221 HIS cc_start: 0.8464 (t70) cc_final: 0.7650 (t70) REVERT: z 223 ASP cc_start: 0.7614 (m-30) cc_final: 0.7406 (m-30) REVERT: z 258 GLN cc_start: 0.7517 (mt0) cc_final: 0.7239 (tt0) REVERT: z 299 LYS cc_start: 0.8345 (mttt) cc_final: 0.8010 (mttt) REVERT: z 321 LYS cc_start: 0.8742 (mtmt) cc_final: 0.8395 (mtmm) REVERT: z 325 MET cc_start: 0.7965 (mmt) cc_final: 0.7660 (mmp) REVERT: z 355 TYR cc_start: 0.8159 (p90) cc_final: 0.7609 (p90) REVERT: z 363 LYS cc_start: 0.8214 (mtmm) cc_final: 0.7836 (mtpp) REVERT: z 372 ASP cc_start: 0.7614 (t0) cc_final: 0.7384 (t0) REVERT: z 380 ILE cc_start: 0.8423 (mm) cc_final: 0.8204 (mm) REVERT: z 412 ILE cc_start: 0.8507 (mp) cc_final: 0.8094 (tt) REVERT: z 425 TYR cc_start: 0.7953 (t80) cc_final: 0.7608 (t80) REVERT: z 460 LYS cc_start: 0.8585 (mtpp) cc_final: 0.8259 (ttmm) REVERT: z 492 ASP cc_start: 0.7824 (t70) cc_final: 0.7152 (p0) REVERT: z 497 ASP cc_start: 0.7392 (t0) cc_final: 0.6995 (t0) REVERT: z 510 TYR cc_start: 0.7658 (t80) cc_final: 0.7022 (t80) REVERT: z 529 LEU cc_start: 0.8030 (mm) cc_final: 0.7763 (mt) outliers start: 313 outliers final: 174 residues processed: 2365 average time/residue: 0.6708 time to fit residues: 2632.6170 Evaluate side-chains 2218 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 2014 time to evaluate : 5.668 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 63 THR Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 337 LEU Chi-restraints excluded: chain A residue 470 SER Chi-restraints excluded: chain A residue 488 LYS Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 513 ILE Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 169 ASP Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 392 SER Chi-restraints excluded: chain D residue 56 ILE Chi-restraints excluded: chain D residue 80 GLU Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 190 ASP Chi-restraints excluded: chain D residue 210 ILE Chi-restraints excluded: chain D residue 211 ASP Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 314 LYS Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 341 GLU Chi-restraints excluded: chain D residue 353 ILE Chi-restraints excluded: chain D residue 361 VAL Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 479 ASN Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 107 LEU Chi-restraints excluded: chain E residue 196 ASP Chi-restraints excluded: chain E residue 199 ARG Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 296 GLN Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 353 HIS Chi-restraints excluded: chain E residue 357 SER Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 535 LYS Chi-restraints excluded: chain E residue 543 GLN Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 107 CYS Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 198 ILE Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 293 THR Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 350 THR Chi-restraints excluded: chain G residue 352 CYS Chi-restraints excluded: chain G residue 366 SER Chi-restraints excluded: chain G residue 445 SER Chi-restraints excluded: chain G residue 449 LEU Chi-restraints excluded: chain G residue 462 VAL Chi-restraints excluded: chain G residue 499 GLN Chi-restraints excluded: chain G residue 569 SER Chi-restraints excluded: chain G residue 574 ILE Chi-restraints excluded: chain G residue 587 VAL Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 ASN Chi-restraints excluded: chain H residue 65 ASP Chi-restraints excluded: chain H residue 76 VAL Chi-restraints excluded: chain H residue 93 GLU Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 285 VAL Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 459 PHE Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 484 GLU Chi-restraints excluded: chain H residue 496 VAL Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain Q residue 41 MET Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 177 ILE Chi-restraints excluded: chain Q residue 186 VAL Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 287 MET Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 313 LEU Chi-restraints excluded: chain Q residue 320 VAL Chi-restraints excluded: chain Q residue 336 CYS Chi-restraints excluded: chain Q residue 369 THR Chi-restraints excluded: chain Q residue 413 LYS Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Z residue 14 ARG Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 104 GLN Chi-restraints excluded: chain Z residue 146 ASP Chi-restraints excluded: chain Z residue 197 MET Chi-restraints excluded: chain Z residue 213 LEU Chi-restraints excluded: chain Z residue 248 ASN Chi-restraints excluded: chain Z residue 469 VAL Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 172 ASP Chi-restraints excluded: chain a residue 188 LYS Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 251 LEU Chi-restraints excluded: chain a residue 262 ILE Chi-restraints excluded: chain a residue 314 LYS Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 202 LYS Chi-restraints excluded: chain b residue 329 PHE Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 132 VAL Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 181 ILE Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 311 MET Chi-restraints excluded: chain d residue 364 THR Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 493 TYR Chi-restraints excluded: chain e residue 227 GLN Chi-restraints excluded: chain e residue 230 VAL Chi-restraints excluded: chain e residue 286 LYS Chi-restraints excluded: chain e residue 300 THR Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 373 LYS Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 427 LEU Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 512 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 23 SER Chi-restraints excluded: chain g residue 52 MET Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 78 MET Chi-restraints excluded: chain g residue 139 VAL Chi-restraints excluded: chain g residue 161 THR Chi-restraints excluded: chain g residue 179 VAL Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 262 GLU Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain g residue 370 ASN Chi-restraints excluded: chain g residue 458 ASP Chi-restraints excluded: chain g residue 574 ILE Chi-restraints excluded: chain g residue 578 CYS Chi-restraints excluded: chain g residue 587 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 123 HIS Chi-restraints excluded: chain h residue 125 ILE Chi-restraints excluded: chain h residue 220 PHE Chi-restraints excluded: chain h residue 255 ASP Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 348 THR Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 481 VAL Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 150 SER Chi-restraints excluded: chain p residue 184 SER Chi-restraints excluded: chain q residue 28 ILE Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 113 VAL Chi-restraints excluded: chain q residue 122 LEU Chi-restraints excluded: chain q residue 143 ASP Chi-restraints excluded: chain q residue 152 ASP Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 235 HIS Chi-restraints excluded: chain q residue 259 THR Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 332 LEU Chi-restraints excluded: chain q residue 341 LEU Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 386 LEU Chi-restraints excluded: chain q residue 472 ASN Chi-restraints excluded: chain q residue 477 ASN Chi-restraints excluded: chain q residue 520 MET Chi-restraints excluded: chain z residue 45 MET Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 247 VAL Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 862 random chunks: chunk 774 optimal weight: 0.0070 chunk 589 optimal weight: 1.9990 chunk 406 optimal weight: 3.9990 chunk 86 optimal weight: 4.9990 chunk 374 optimal weight: 5.9990 chunk 526 optimal weight: 1.9990 chunk 787 optimal weight: 3.9990 chunk 833 optimal weight: 10.0000 chunk 411 optimal weight: 4.9990 chunk 745 optimal weight: 9.9990 chunk 224 optimal weight: 10.0000 overall best weight: 2.4006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN ** A 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 79 ASN B 260 GLN B 282 ASN D 461 ASN E 353 HIS G 72 HIS G 226 ASN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 25 GLN ** H 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 245 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 40 GLN Q 129 GLN ** Q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 373 GLN ** a 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 252 GLN b 142 ASN ** b 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 393 GLN ** d 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 303 HIS e 35 GLN e 132 GLN e 142 HIS g 338 ASN g 455 ASN ** g 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 180 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 39 HIS q 235 HIS q 373 GLN z 221 HIS z 356 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7633 moved from start: 0.6381 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.074 67820 Z= 0.338 Angle : 0.698 9.998 91537 Z= 0.350 Chirality : 0.046 0.243 10905 Planarity : 0.004 0.063 11720 Dihedral : 6.210 126.955 9380 Min Nonbonded Distance : 1.828 Molprobity Statistics. All-atom Clashscore : 11.30 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.14 % Favored : 95.79 % Rotamer: Outliers : 5.42 % Allowed : 17.96 % Favored : 76.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.81 (0.09), residues: 8643 helix: 0.28 (0.08), residues: 4183 sheet: -0.88 (0.15), residues: 1044 loop : -1.36 (0.10), residues: 3416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP H 478 HIS 0.056 0.002 HIS E 353 PHE 0.031 0.002 PHE d 169 TYR 0.022 0.002 TYR g 557 ARG 0.021 0.001 ARG E 182 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2556 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 399 poor density : 2157 time to evaluate : 6.265 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: A 76 GLN cc_start: 0.8654 (OUTLIER) cc_final: 0.7604 (mp10) REVERT: A 110 LYS cc_start: 0.8389 (tppp) cc_final: 0.7967 (ttmm) REVERT: A 135 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7497 (tp30) REVERT: A 164 MET cc_start: 0.8174 (mmm) cc_final: 0.6814 (mpp) REVERT: A 197 LYS cc_start: 0.8573 (ttpt) cc_final: 0.8342 (mtpp) REVERT: A 211 LYS cc_start: 0.7965 (mtmt) cc_final: 0.7455 (mtpt) REVERT: A 214 THR cc_start: 0.8726 (m) cc_final: 0.8309 (t) REVERT: A 230 SER cc_start: 0.8724 (t) cc_final: 0.8375 (m) REVERT: A 235 LYS cc_start: 0.8374 (mptt) cc_final: 0.8172 (mptt) REVERT: A 261 GLN cc_start: 0.7625 (tp40) cc_final: 0.7133 (tp40) REVERT: A 272 GLN cc_start: 0.8053 (mm-40) cc_final: 0.7776 (mm-40) REVERT: A 300 LYS cc_start: 0.8215 (mppt) cc_final: 0.7936 (mmmt) REVERT: A 322 LYS cc_start: 0.8276 (mtmm) cc_final: 0.7849 (mtmm) REVERT: A 324 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7569 (mm-30) REVERT: A 325 ASP cc_start: 0.7427 (p0) cc_final: 0.7037 (p0) REVERT: A 392 ASP cc_start: 0.7154 (p0) cc_final: 0.6384 (p0) REVERT: A 396 ASP cc_start: 0.7553 (m-30) cc_final: 0.6953 (m-30) REVERT: A 397 GLU cc_start: 0.7627 (tm-30) cc_final: 0.7340 (tm-30) REVERT: A 476 LYS cc_start: 0.8499 (mttt) cc_final: 0.7976 (mmmm) REVERT: A 493 LYS cc_start: 0.8243 (OUTLIER) cc_final: 0.7792 (mmtm) REVERT: A 506 ARG cc_start: 0.8036 (mtm110) cc_final: 0.7832 (mtm-85) REVERT: A 508 LYS cc_start: 0.7774 (OUTLIER) cc_final: 0.7445 (pptt) REVERT: A 533 GLU cc_start: 0.7302 (mm-30) cc_final: 0.7032 (mm-30) REVERT: B 11 THR cc_start: 0.8119 (m) cc_final: 0.7475 (p) REVERT: B 27 ILE cc_start: 0.7764 (mt) cc_final: 0.7293 (mm) REVERT: B 31 ASP cc_start: 0.7384 (m-30) cc_final: 0.6989 (m-30) REVERT: B 82 LYS cc_start: 0.7964 (ttpp) cc_final: 0.7529 (ttpp) REVERT: B 86 ASP cc_start: 0.7659 (p0) cc_final: 0.6886 (p0) REVERT: B 101 GLU cc_start: 0.7056 (tp30) cc_final: 0.6808 (tp30) REVERT: B 107 GLU cc_start: 0.7625 (tt0) cc_final: 0.7251 (tt0) REVERT: B 111 ASP cc_start: 0.7535 (t0) cc_final: 0.7228 (t0) REVERT: B 170 LYS cc_start: 0.7961 (pttp) cc_final: 0.7738 (pttt) REVERT: B 175 GLU cc_start: 0.7325 (tp30) cc_final: 0.7039 (tp30) REVERT: B 187 SER cc_start: 0.8501 (t) cc_final: 0.7720 (p) REVERT: B 191 GLU cc_start: 0.7516 (mt-10) cc_final: 0.7221 (mt-10) REVERT: B 202 LYS cc_start: 0.8338 (ttmm) cc_final: 0.7854 (ttpp) REVERT: B 249 LYS cc_start: 0.8058 (mttt) cc_final: 0.7433 (mtpp) REVERT: B 292 ASP cc_start: 0.7442 (m-30) cc_final: 0.7147 (m-30) REVERT: B 312 GLU cc_start: 0.7870 (pt0) cc_final: 0.7512 (pt0) REVERT: B 378 ASP cc_start: 0.7991 (m-30) cc_final: 0.7778 (m-30) REVERT: B 379 GLU cc_start: 0.7744 (tp30) cc_final: 0.7032 (tp30) REVERT: B 431 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7760 (mt-10) REVERT: B 439 GLN cc_start: 0.7078 (mm-40) cc_final: 0.6639 (mm-40) REVERT: B 461 SER cc_start: 0.7580 (m) cc_final: 0.7232 (p) REVERT: B 473 ASP cc_start: 0.7614 (t0) cc_final: 0.7130 (t0) REVERT: B 503 GLU cc_start: 0.7999 (tp30) cc_final: 0.7779 (tp30) REVERT: B 518 ARG cc_start: 0.7702 (mtp85) cc_final: 0.7482 (ttm-80) REVERT: D 22 LYS cc_start: 0.7809 (mmmm) cc_final: 0.7604 (mtpt) REVERT: D 44 MET cc_start: 0.8512 (mmm) cc_final: 0.7988 (mmm) REVERT: D 54 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7343 (tm-30) REVERT: D 58 SER cc_start: 0.8237 (t) cc_final: 0.7831 (p) REVERT: D 66 LYS cc_start: 0.8625 (ttpp) cc_final: 0.8220 (ttpp) REVERT: D 80 GLU cc_start: 0.7112 (OUTLIER) cc_final: 0.6805 (mm-30) REVERT: D 123 SER cc_start: 0.8075 (m) cc_final: 0.7600 (t) REVERT: D 140 HIS cc_start: 0.7911 (m170) cc_final: 0.7644 (m170) REVERT: D 165 GLN cc_start: 0.6969 (tp40) cc_final: 0.6337 (tp40) REVERT: D 166 TYR cc_start: 0.8144 (m-80) cc_final: 0.7862 (m-80) REVERT: D 267 GLU cc_start: 0.7687 (tt0) cc_final: 0.7477 (tt0) REVERT: D 298 ASN cc_start: 0.8278 (t0) cc_final: 0.8071 (t0) REVERT: D 303 HIS cc_start: 0.8333 (t70) cc_final: 0.7960 (t-90) REVERT: D 306 SER cc_start: 0.8671 (m) cc_final: 0.8195 (p) REVERT: D 307 LYS cc_start: 0.8247 (mtpp) cc_final: 0.8021 (mttp) REVERT: D 317 GLU cc_start: 0.7442 (tt0) cc_final: 0.6731 (tm-30) REVERT: D 349 LEU cc_start: 0.8785 (tt) cc_final: 0.8452 (tp) REVERT: D 351 GLU cc_start: 0.6841 (tt0) cc_final: 0.6579 (mt-10) REVERT: D 389 GLU cc_start: 0.7504 (tp30) cc_final: 0.7257 (tp30) REVERT: D 420 GLU cc_start: 0.7623 (tm-30) cc_final: 0.7202 (tm-30) REVERT: D 477 GLU cc_start: 0.7715 (mm-30) cc_final: 0.7081 (tp30) REVERT: D 495 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7490 (mm-30) REVERT: D 526 PHE cc_start: 0.8834 (m-80) cc_final: 0.8355 (m-80) REVERT: E 39 LYS cc_start: 0.8475 (mttm) cc_final: 0.8096 (mtmm) REVERT: E 45 GLU cc_start: 0.7331 (mt-10) cc_final: 0.6999 (mp0) REVERT: E 84 THR cc_start: 0.8811 (t) cc_final: 0.8571 (p) REVERT: E 97 ASP cc_start: 0.7349 (t70) cc_final: 0.7004 (t0) REVERT: E 112 ASP cc_start: 0.7833 (t70) cc_final: 0.7565 (t0) REVERT: E 127 SER cc_start: 0.8281 (m) cc_final: 0.7682 (t) REVERT: E 131 ASP cc_start: 0.7609 (m-30) cc_final: 0.7170 (m-30) REVERT: E 182 ARG cc_start: 0.7102 (mmt90) cc_final: 0.6837 (mmt90) REVERT: E 196 ASP cc_start: 0.6904 (OUTLIER) cc_final: 0.6097 (t0) REVERT: E 198 ASP cc_start: 0.7349 (m-30) cc_final: 0.6685 (m-30) REVERT: E 202 GLU cc_start: 0.7191 (mm-30) cc_final: 0.6412 (mm-30) REVERT: E 206 GLU cc_start: 0.6989 (mm-30) cc_final: 0.6644 (mm-30) REVERT: E 212 MET cc_start: 0.4470 (mmm) cc_final: 0.3298 (mtm) REVERT: E 246 ASP cc_start: 0.7769 (m-30) cc_final: 0.7492 (m-30) REVERT: E 248 ASP cc_start: 0.7138 (p0) cc_final: 0.6862 (p0) REVERT: E 282 LYS cc_start: 0.8839 (tppt) cc_final: 0.8276 (mmmm) REVERT: E 286 LYS cc_start: 0.8222 (mmmt) cc_final: 0.7729 (mtmt) REVERT: E 294 GLU cc_start: 0.7706 (tm-30) cc_final: 0.7439 (tm-30) REVERT: E 304 ASP cc_start: 0.8065 (m-30) cc_final: 0.7813 (t0) REVERT: E 328 ASP cc_start: 0.7451 (p0) cc_final: 0.7193 (p0) REVERT: E 391 ARG cc_start: 0.7584 (tpp80) cc_final: 0.7245 (tpp80) REVERT: E 418 GLU cc_start: 0.7359 (tp30) cc_final: 0.6882 (tp30) REVERT: E 420 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6886 (mm-30) REVERT: E 425 ASP cc_start: 0.7231 (m-30) cc_final: 0.6954 (m-30) REVERT: E 490 ASP cc_start: 0.7396 (p0) cc_final: 0.7036 (p0) REVERT: E 507 ILE cc_start: 0.8466 (mt) cc_final: 0.7917 (mt) REVERT: E 547 MET cc_start: 0.7873 (tpp) cc_final: 0.7452 (ttm) REVERT: G 16 THR cc_start: 0.7869 (p) cc_final: 0.7499 (t) REVERT: G 67 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7459 (mp0) REVERT: G 78 MET cc_start: 0.8280 (mmm) cc_final: 0.8019 (tpp) REVERT: G 79 LEU cc_start: 0.8559 (OUTLIER) cc_final: 0.8332 (mm) REVERT: G 86 ASP cc_start: 0.8156 (t0) cc_final: 0.7389 (t0) REVERT: G 87 GLU cc_start: 0.6987 (mp0) cc_final: 0.6472 (mp0) REVERT: G 146 GLU cc_start: 0.7617 (mm-30) cc_final: 0.7006 (mm-30) REVERT: G 215 LEU cc_start: 0.8055 (OUTLIER) cc_final: 0.7694 (mm) REVERT: G 221 LYS cc_start: 0.7885 (mmmm) cc_final: 0.7595 (mmtp) REVERT: G 251 GLU cc_start: 0.7740 (mt-10) cc_final: 0.7298 (mm-30) REVERT: G 298 GLU cc_start: 0.7454 (tt0) cc_final: 0.7107 (tt0) REVERT: G 322 LYS cc_start: 0.7704 (pptt) cc_final: 0.7075 (pttm) REVERT: G 499 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.8377 (pp30) REVERT: G 509 MET cc_start: 0.8244 (mmt) cc_final: 0.7881 (mmt) REVERT: G 548 LYS cc_start: 0.8410 (mttt) cc_final: 0.7567 (mttt) REVERT: G 550 LYS cc_start: 0.8073 (mmtm) cc_final: 0.7765 (ptpp) REVERT: G 552 VAL cc_start: 0.8763 (p) cc_final: 0.8332 (m) REVERT: G 575 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7278 (mm-30) REVERT: H 63 SER cc_start: 0.8122 (t) cc_final: 0.7613 (p) REVERT: H 64 ASN cc_start: 0.7287 (OUTLIER) cc_final: 0.6823 (p0) REVERT: H 91 ASP cc_start: 0.8092 (t70) cc_final: 0.7826 (t0) REVERT: H 93 GLU cc_start: 0.7182 (mm-30) cc_final: 0.6808 (tm-30) REVERT: H 107 GLU cc_start: 0.7696 (tp30) cc_final: 0.7283 (tp30) REVERT: H 111 GLU cc_start: 0.8221 (tp30) cc_final: 0.7840 (mm-30) REVERT: H 121 SER cc_start: 0.8614 (t) cc_final: 0.8376 (p) REVERT: H 159 GLU cc_start: 0.2010 (mp0) cc_final: 0.1098 (mp0) REVERT: H 170 LEU cc_start: 0.8914 (mm) cc_final: 0.8585 (tp) REVERT: H 181 MET cc_start: 0.7449 (ppp) cc_final: 0.6100 (ppp) REVERT: H 235 LYS cc_start: 0.8332 (tttt) cc_final: 0.7807 (mttt) REVERT: H 247 GLU cc_start: 0.8121 (pt0) cc_final: 0.7718 (pt0) REVERT: H 249 GLU cc_start: 0.6860 (pm20) cc_final: 0.6447 (pm20) REVERT: H 258 GLU cc_start: 0.5757 (tt0) cc_final: 0.5467 (mt-10) REVERT: H 280 GLU cc_start: 0.7481 (tp30) cc_final: 0.7106 (tp30) REVERT: H 283 ARG cc_start: 0.8198 (tpp80) cc_final: 0.7866 (tpp-160) REVERT: H 322 ASP cc_start: 0.8303 (t0) cc_final: 0.7926 (t0) REVERT: H 324 ASN cc_start: 0.8168 (m-40) cc_final: 0.7870 (m110) REVERT: H 388 GLU cc_start: 0.7960 (tp30) cc_final: 0.7629 (tp30) REVERT: H 447 GLU cc_start: 0.8085 (pp20) cc_final: 0.7378 (pp20) REVERT: H 470 LEU cc_start: 0.8356 (mt) cc_final: 0.8141 (tp) REVERT: H 498 GLU cc_start: 0.6957 (tt0) cc_final: 0.6683 (tt0) REVERT: H 521 ASP cc_start: 0.8362 (p0) cc_final: 0.7891 (p0) REVERT: H 525 THR cc_start: 0.8507 (m) cc_final: 0.8053 (p) REVERT: Q 36 ARG cc_start: 0.7719 (mtm-85) cc_final: 0.7518 (mtm-85) REVERT: Q 37 GLU cc_start: 0.7933 (tp30) cc_final: 0.7404 (tp30) REVERT: Q 44 THR cc_start: 0.8950 (OUTLIER) cc_final: 0.8733 (m) REVERT: Q 46 MET cc_start: 0.8421 (OUTLIER) cc_final: 0.8114 (ttt) REVERT: Q 67 ASP cc_start: 0.7249 (t0) cc_final: 0.6969 (t70) REVERT: Q 71 MET cc_start: 0.8484 (OUTLIER) cc_final: 0.8095 (ttp) REVERT: Q 90 GLU cc_start: 0.7917 (tp30) cc_final: 0.7022 (tp30) REVERT: Q 116 LYS cc_start: 0.8527 (tmtt) cc_final: 0.8203 (tmtt) REVERT: Q 120 MET cc_start: 0.7709 (ttm) cc_final: 0.7336 (ttm) REVERT: Q 167 ILE cc_start: 0.8059 (pt) cc_final: 0.7788 (mt) REVERT: Q 169 SER cc_start: 0.9020 (m) cc_final: 0.8697 (p) REVERT: Q 289 LYS cc_start: 0.8039 (mmmt) cc_final: 0.6937 (mmtp) REVERT: Q 293 ASP cc_start: 0.7502 (m-30) cc_final: 0.6883 (m-30) REVERT: Q 312 TYR cc_start: 0.8835 (m-80) cc_final: 0.8634 (m-80) REVERT: Q 313 LEU cc_start: 0.7941 (OUTLIER) cc_final: 0.7612 (mp) REVERT: Q 314 ASN cc_start: 0.8446 (p0) cc_final: 0.8236 (p0) REVERT: Q 328 GLU cc_start: 0.7817 (tp30) cc_final: 0.7397 (tp30) REVERT: Q 330 ARG cc_start: 0.7570 (mmt180) cc_final: 0.7287 (mmt180) REVERT: Q 339 THR cc_start: 0.7993 (OUTLIER) cc_final: 0.7402 (p) REVERT: Q 402 ASP cc_start: 0.7549 (m-30) cc_final: 0.7275 (m-30) REVERT: Q 450 LYS cc_start: 0.8074 (mmtm) cc_final: 0.7755 (mptt) REVERT: Q 473 GLU cc_start: 0.7639 (mp0) cc_final: 0.7134 (mp0) REVERT: Q 511 ASP cc_start: 0.5418 (p0) cc_final: 0.5079 (p0) REVERT: Q 533 GLU cc_start: 0.7584 (mm-30) cc_final: 0.7126 (tp30) REVERT: Z 12 SER cc_start: 0.8315 (t) cc_final: 0.7900 (p) REVERT: Z 16 ASP cc_start: 0.7184 (m-30) cc_final: 0.6739 (m-30) REVERT: Z 67 GLN cc_start: 0.8674 (mp10) cc_final: 0.8054 (mp10) REVERT: Z 85 GLU cc_start: 0.7596 (tt0) cc_final: 0.7294 (tt0) REVERT: Z 120 ASP cc_start: 0.7407 (t0) cc_final: 0.7064 (t0) REVERT: Z 123 GLU cc_start: 0.7521 (mm-30) cc_final: 0.6933 (mm-30) REVERT: Z 127 LYS cc_start: 0.8755 (mmmm) cc_final: 0.8332 (mttm) REVERT: Z 128 GLU cc_start: 0.7798 (mm-30) cc_final: 0.7392 (mt-10) REVERT: Z 131 LYS cc_start: 0.8259 (mttt) cc_final: 0.7901 (mtpp) REVERT: Z 135 GLU cc_start: 0.7389 (mt-10) cc_final: 0.7048 (mp0) REVERT: Z 141 THR cc_start: 0.8562 (m) cc_final: 0.8287 (p) REVERT: Z 163 ASP cc_start: 0.7543 (p0) cc_final: 0.6845 (p0) REVERT: Z 188 ASN cc_start: 0.8424 (t0) cc_final: 0.8118 (t0) REVERT: Z 223 ASP cc_start: 0.7581 (p0) cc_final: 0.6981 (t0) REVERT: Z 241 GLU cc_start: 0.7105 (pt0) cc_final: 0.6614 (pm20) REVERT: Z 321 LYS cc_start: 0.8917 (mttp) cc_final: 0.8161 (mmtt) REVERT: Z 350 PHE cc_start: 0.8674 (t80) cc_final: 0.8446 (t80) REVERT: Z 361 GLU cc_start: 0.6881 (pp20) cc_final: 0.6470 (pp20) REVERT: Z 362 GLU cc_start: 0.6521 (mm-30) cc_final: 0.6308 (mm-30) REVERT: Z 431 MET cc_start: 0.7914 (tpt) cc_final: 0.7634 (mmm) REVERT: Z 439 LYS cc_start: 0.8779 (mmmt) cc_final: 0.8452 (mmmm) REVERT: Z 441 LYS cc_start: 0.8219 (mmmt) cc_final: 0.7747 (mmtt) REVERT: Z 445 GLU cc_start: 0.7324 (tp30) cc_final: 0.6967 (tp30) REVERT: Z 474 GLU cc_start: 0.7743 (mm-30) cc_final: 0.7392 (mm-30) REVERT: Z 484 ASP cc_start: 0.6716 (t0) cc_final: 0.6266 (t70) REVERT: Z 492 ASP cc_start: 0.7811 (t70) cc_final: 0.7582 (t0) REVERT: Z 493 LEU cc_start: 0.8683 (mt) cc_final: 0.8463 (mp) REVERT: Z 500 ASP cc_start: 0.7973 (m-30) cc_final: 0.7630 (m-30) REVERT: Z 532 GLU cc_start: 0.7297 (tt0) cc_final: 0.6951 (tm-30) REVERT: a 8 SER cc_start: 0.8735 (m) cc_final: 0.8357 (p) REVERT: a 21 SER cc_start: 0.8299 (OUTLIER) cc_final: 0.8061 (p) REVERT: a 23 ASP cc_start: 0.6713 (m-30) cc_final: 0.6438 (m-30) REVERT: a 34 MET cc_start: 0.7720 (mmm) cc_final: 0.7489 (mmm) REVERT: a 85 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7096 (mt-10) REVERT: a 88 GLN cc_start: 0.8256 (mm110) cc_final: 0.7779 (mm110) REVERT: a 107 GLU cc_start: 0.7546 (tp30) cc_final: 0.7052 (tp30) REVERT: a 197 LYS cc_start: 0.8094 (mmmm) cc_final: 0.7416 (mtmt) REVERT: a 252 GLN cc_start: 0.8153 (OUTLIER) cc_final: 0.7449 (pp30) REVERT: a 260 VAL cc_start: 0.4078 (OUTLIER) cc_final: 0.3516 (m) REVERT: a 266 ASP cc_start: 0.7619 (t0) cc_final: 0.7186 (t0) REVERT: a 271 GLU cc_start: 0.7530 (tt0) cc_final: 0.7246 (tt0) REVERT: a 286 LYS cc_start: 0.7228 (mmtm) cc_final: 0.6970 (mppt) REVERT: a 309 GLU cc_start: 0.8023 (mm-30) cc_final: 0.7706 (mm-30) REVERT: a 324 GLU cc_start: 0.7388 (mt-10) cc_final: 0.7149 (mt-10) REVERT: a 348 GLU cc_start: 0.7130 (tm-30) cc_final: 0.6876 (tm-30) REVERT: a 360 GLU cc_start: 0.7480 (tm-30) cc_final: 0.6845 (tm-30) REVERT: a 399 GLU cc_start: 0.7032 (tt0) cc_final: 0.6632 (tt0) REVERT: a 445 GLN cc_start: 0.7893 (tt0) cc_final: 0.7465 (tm-30) REVERT: a 469 ASP cc_start: 0.6845 (p0) cc_final: 0.6309 (p0) REVERT: a 472 GLU cc_start: 0.7170 (mt-10) cc_final: 0.6786 (mt-10) REVERT: a 476 LYS cc_start: 0.7678 (mtmt) cc_final: 0.7322 (mtpp) REVERT: a 479 SER cc_start: 0.8753 (t) cc_final: 0.8350 (p) REVERT: a 503 ASP cc_start: 0.7450 (t0) cc_final: 0.6917 (t0) REVERT: a 519 GLU cc_start: 0.7239 (tt0) cc_final: 0.6764 (tt0) REVERT: b 55 MET cc_start: 0.8014 (ttp) cc_final: 0.7799 (ttm) REVERT: b 79 ASN cc_start: 0.7819 (t0) cc_final: 0.7523 (t0) REVERT: b 87 GLU cc_start: 0.7575 (tp30) cc_final: 0.7127 (tp30) REVERT: b 90 ASP cc_start: 0.6256 (t70) cc_final: 0.5883 (t70) REVERT: b 167 SER cc_start: 0.8466 (p) cc_final: 0.7991 (t) REVERT: b 170 LYS cc_start: 0.8351 (pttm) cc_final: 0.8041 (ptmt) REVERT: b 185 LYS cc_start: 0.9005 (mmmm) cc_final: 0.8636 (mmmm) REVERT: b 205 ASP cc_start: 0.8065 (t0) cc_final: 0.7741 (t0) REVERT: b 217 LYS cc_start: 0.8765 (ptmm) cc_final: 0.8552 (ptpp) REVERT: b 251 LYS cc_start: 0.8511 (tppt) cc_final: 0.7907 (mmmm) REVERT: b 266 ARG cc_start: 0.7646 (tpp80) cc_final: 0.7436 (tpp80) REVERT: b 289 LEU cc_start: 0.8524 (tp) cc_final: 0.8121 (tp) REVERT: b 315 GLU cc_start: 0.7618 (tp30) cc_final: 0.6924 (tp30) REVERT: b 331 GLU cc_start: 0.6711 (pp20) cc_final: 0.6478 (pp20) REVERT: b 333 SER cc_start: 0.9125 (m) cc_final: 0.8866 (p) REVERT: b 396 LYS cc_start: 0.8531 (ptmm) cc_final: 0.8300 (ptmm) REVERT: b 418 GLU cc_start: 0.7110 (mm-30) cc_final: 0.6831 (mm-30) REVERT: b 489 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7482 (pt0) REVERT: b 506 GLU cc_start: 0.7756 (tt0) cc_final: 0.7553 (tt0) REVERT: d 31 VAL cc_start: 0.8114 (OUTLIER) cc_final: 0.7862 (t) REVERT: d 80 GLU cc_start: 0.7630 (mt-10) cc_final: 0.7219 (mt-10) REVERT: d 146 ASP cc_start: 0.7383 (t0) cc_final: 0.6857 (p0) REVERT: d 166 TYR cc_start: 0.8095 (m-80) cc_final: 0.7864 (m-80) REVERT: d 193 ASP cc_start: 0.7775 (m-30) cc_final: 0.7449 (t70) REVERT: d 230 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7670 (mp0) REVERT: d 266 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6681 (mt-10) REVERT: d 295 ASP cc_start: 0.7001 (t0) cc_final: 0.6728 (t0) REVERT: d 349 LEU cc_start: 0.8636 (tp) cc_final: 0.8035 (tt) REVERT: d 351 GLU cc_start: 0.7457 (pt0) cc_final: 0.6884 (pt0) REVERT: d 362 ARG cc_start: 0.8230 (OUTLIER) cc_final: 0.7358 (ttm110) REVERT: d 430 ARG cc_start: 0.7932 (ptp-110) cc_final: 0.7661 (ptp90) REVERT: d 456 GLU cc_start: 0.7631 (mm-30) cc_final: 0.7199 (mm-30) REVERT: d 474 GLU cc_start: 0.5528 (pm20) cc_final: 0.5225 (pm20) REVERT: d 495 GLU cc_start: 0.7438 (mp0) cc_final: 0.7233 (mp0) REVERT: d 513 GLU cc_start: 0.7810 (mm-30) cc_final: 0.7438 (mm-30) REVERT: e 39 LYS cc_start: 0.8379 (mttt) cc_final: 0.7821 (ptpp) REVERT: e 48 LYS cc_start: 0.8530 (tttm) cc_final: 0.8232 (ttmt) REVERT: e 80 GLU cc_start: 0.7634 (tt0) cc_final: 0.7397 (tt0) REVERT: e 86 ASP cc_start: 0.7599 (m-30) cc_final: 0.7216 (m-30) REVERT: e 109 LYS cc_start: 0.8377 (tppp) cc_final: 0.8158 (tppp) REVERT: e 151 ASP cc_start: 0.7315 (m-30) cc_final: 0.7107 (m-30) REVERT: e 155 LYS cc_start: 0.8042 (mttt) cc_final: 0.7721 (mtmm) REVERT: e 159 SER cc_start: 0.8377 (m) cc_final: 0.7757 (p) REVERT: e 162 GLU cc_start: 0.7489 (tp30) cc_final: 0.6984 (tp30) REVERT: e 178 ASP cc_start: 0.7331 (m-30) cc_final: 0.6744 (t70) REVERT: e 179 PHE cc_start: 0.8295 (OUTLIER) cc_final: 0.7579 (t80) REVERT: e 225 LYS cc_start: 0.8412 (tttt) cc_final: 0.8050 (tttt) REVERT: e 294 GLU cc_start: 0.8091 (mm-30) cc_final: 0.7682 (mm-30) REVERT: e 311 ASP cc_start: 0.7388 (m-30) cc_final: 0.6867 (m-30) REVERT: e 345 TRP cc_start: 0.9005 (m100) cc_final: 0.8759 (m100) REVERT: e 373 LYS cc_start: 0.8749 (OUTLIER) cc_final: 0.8362 (mtmm) REVERT: e 413 LYS cc_start: 0.7768 (tttm) cc_final: 0.7530 (tttm) REVERT: e 437 SER cc_start: 0.8635 (p) cc_final: 0.8408 (p) REVERT: e 457 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7152 (mm-30) REVERT: e 490 ASP cc_start: 0.7854 (t0) cc_final: 0.7564 (t0) REVERT: g 8 MET cc_start: 0.8108 (mmm) cc_final: 0.7887 (mtt) REVERT: g 29 LYS cc_start: 0.8510 (mtpp) cc_final: 0.8267 (mtpp) REVERT: g 42 LYS cc_start: 0.9262 (mtpt) cc_final: 0.8965 (mttp) REVERT: g 44 MET cc_start: 0.8871 (mmm) cc_final: 0.8278 (mmt) REVERT: g 52 MET cc_start: 0.8252 (OUTLIER) cc_final: 0.8013 (ptp) REVERT: g 78 MET cc_start: 0.7646 (OUTLIER) cc_final: 0.7176 (mpp) REVERT: g 102 GLU cc_start: 0.7792 (tp30) cc_final: 0.6647 (tp30) REVERT: g 115 ASN cc_start: 0.8616 (t0) cc_final: 0.7990 (t0) REVERT: g 137 LYS cc_start: 0.8240 (ttpp) cc_final: 0.8019 (tttp) REVERT: g 161 THR cc_start: 0.8983 (m) cc_final: 0.8759 (t) REVERT: g 180 LYS cc_start: 0.8555 (mmmm) cc_final: 0.8065 (mmmt) REVERT: g 221 LYS cc_start: 0.8128 (mtpp) cc_final: 0.7474 (mtpp) REVERT: g 233 LYS cc_start: 0.8991 (mmmt) cc_final: 0.8628 (mmmm) REVERT: g 247 ASP cc_start: 0.7933 (m-30) cc_final: 0.7476 (m-30) REVERT: g 278 GLU cc_start: 0.7989 (tt0) cc_final: 0.7539 (tp30) REVERT: g 330 ARG cc_start: 0.8030 (mmp80) cc_final: 0.7556 (mmm-85) REVERT: g 344 LYS cc_start: 0.8210 (mppt) cc_final: 0.7882 (mttp) REVERT: g 356 LYS cc_start: 0.8202 (tmmt) cc_final: 0.7813 (ttpp) REVERT: g 481 MET cc_start: 0.8022 (mmm) cc_final: 0.7657 (mmm) REVERT: g 499 GLN cc_start: 0.8838 (pp30) cc_final: 0.8543 (pp30) REVERT: g 510 GLU cc_start: 0.7603 (tp30) cc_final: 0.7355 (tp30) REVERT: g 529 SER cc_start: 0.8665 (m) cc_final: 0.8288 (p) REVERT: g 530 GLN cc_start: 0.8561 (pt0) cc_final: 0.8183 (pt0) REVERT: g 559 ILE cc_start: 0.8912 (mm) cc_final: 0.8665 (mp) REVERT: g 575 GLU cc_start: 0.7102 (pt0) cc_final: 0.6805 (tm-30) REVERT: h 38 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7891 (tp30) REVERT: h 41 LYS cc_start: 0.8622 (tppt) cc_final: 0.8240 (tppp) REVERT: h 58 GLN cc_start: 0.8535 (mm-40) cc_final: 0.8299 (mm110) REVERT: h 59 LYS cc_start: 0.8417 (mmmm) cc_final: 0.7957 (mmmm) REVERT: h 71 LYS cc_start: 0.8655 (ttmm) cc_final: 0.8413 (ttmm) REVERT: h 76 VAL cc_start: 0.8737 (m) cc_final: 0.8528 (m) REVERT: h 85 ASP cc_start: 0.7969 (m-30) cc_final: 0.7524 (t0) REVERT: h 161 CYS cc_start: 0.8649 (t) cc_final: 0.8364 (t) REVERT: h 197 LYS cc_start: 0.8501 (mtpt) cc_final: 0.8194 (mtpt) REVERT: h 222 LYS cc_start: 0.8812 (tttt) cc_final: 0.8515 (tttm) REVERT: h 224 PHE cc_start: 0.8809 (t80) cc_final: 0.8243 (t80) REVERT: h 225 SER cc_start: 0.8467 (t) cc_final: 0.8146 (p) REVERT: h 245 ASN cc_start: 0.8344 (t160) cc_final: 0.8130 (t0) REVERT: h 255 ASP cc_start: 0.3608 (OUTLIER) cc_final: 0.0168 (t0) REVERT: h 301 ASP cc_start: 0.7361 (t0) cc_final: 0.7099 (t0) REVERT: h 327 ILE cc_start: 0.8192 (mm) cc_final: 0.7822 (mm) REVERT: h 356 GLN cc_start: 0.8299 (pt0) cc_final: 0.8074 (tt0) REVERT: h 360 GLU cc_start: 0.7644 (mm-30) cc_final: 0.7381 (mm-30) REVERT: h 444 LYS cc_start: 0.8322 (tppt) cc_final: 0.8114 (tppt) REVERT: h 466 ASN cc_start: 0.8095 (m-40) cc_final: 0.7528 (m-40) REVERT: h 473 SER cc_start: 0.8451 (m) cc_final: 0.8105 (p) REVERT: p 56 LEU cc_start: 0.7058 (mp) cc_final: 0.6568 (tp) REVERT: p 57 GLU cc_start: 0.6457 (mp0) cc_final: 0.5861 (mm-30) REVERT: p 61 LEU cc_start: 0.7938 (tp) cc_final: 0.7607 (pp) REVERT: p 79 TYR cc_start: 0.7114 (t80) cc_final: 0.5350 (t80) REVERT: p 82 LYS cc_start: 0.7307 (ttpp) cc_final: 0.6778 (ttpp) REVERT: p 83 ARG cc_start: 0.6578 (mpt-90) cc_final: 0.6117 (mpt-90) REVERT: p 86 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7438 (mt-10) REVERT: p 88 ARG cc_start: 0.8025 (tmm160) cc_final: 0.7162 (tmm160) REVERT: p 93 ARG cc_start: 0.8085 (mtp180) cc_final: 0.7593 (mmt-90) REVERT: p 159 SER cc_start: 0.8613 (t) cc_final: 0.8099 (p) REVERT: p 166 GLU cc_start: 0.7974 (pm20) cc_final: 0.7536 (pm20) REVERT: p 171 GLU cc_start: 0.7728 (tt0) cc_final: 0.7126 (tt0) REVERT: p 193 TYR cc_start: 0.8340 (t80) cc_final: 0.8017 (t80) REVERT: p 196 GLU cc_start: 0.6797 (tm-30) cc_final: 0.6448 (tm-30) REVERT: p 218 GLU cc_start: 0.8071 (mm-30) cc_final: 0.7786 (mm-30) REVERT: p 237 ASN cc_start: 0.7692 (m-40) cc_final: 0.7155 (m-40) REVERT: q 7 GLN cc_start: 0.7868 (tt0) cc_final: 0.7326 (pp30) REVERT: q 20 SER cc_start: 0.8841 (t) cc_final: 0.8353 (p) REVERT: q 37 GLU cc_start: 0.6913 (tp30) cc_final: 0.6438 (tp30) REVERT: q 61 LYS cc_start: 0.8210 (ttpp) cc_final: 0.7975 (ttpp) REVERT: q 109 GLU cc_start: 0.7578 (tp30) cc_final: 0.7292 (tp30) REVERT: q 162 MET cc_start: 0.6235 (tmm) cc_final: 0.5681 (tmm) REVERT: q 175 GLU cc_start: 0.6773 (mt-10) cc_final: 0.6490 (mt-10) REVERT: q 180 GLU cc_start: 0.7209 (tp30) cc_final: 0.6793 (mm-30) REVERT: q 184 GLU cc_start: 0.7483 (mm-30) cc_final: 0.7219 (mm-30) REVERT: q 260 GLU cc_start: 0.7375 (tp30) cc_final: 0.7105 (tp30) REVERT: q 293 ASP cc_start: 0.6323 (m-30) cc_final: 0.5907 (m-30) REVERT: q 319 LEU cc_start: 0.8077 (tp) cc_final: 0.7864 (tt) REVERT: q 326 LYS cc_start: 0.8272 (tppt) cc_final: 0.8042 (tppt) REVERT: q 335 VAL cc_start: 0.7574 (t) cc_final: 0.7259 (t) REVERT: q 457 GLU cc_start: 0.7624 (tp30) cc_final: 0.7293 (tp30) REVERT: q 473 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7469 (mm-30) REVERT: q 496 TYR cc_start: 0.8837 (m-80) cc_final: 0.8420 (m-80) REVERT: q 520 MET cc_start: 0.8634 (OUTLIER) cc_final: 0.8398 (mmp) REVERT: q 548 LYS cc_start: 0.8734 (tppp) cc_final: 0.8430 (tppp) REVERT: z 9 LYS cc_start: 0.9036 (mtpt) cc_final: 0.8775 (mtmm) REVERT: z 27 GLU cc_start: 0.7217 (mt-10) cc_final: 0.6818 (mt-10) REVERT: z 110 GLN cc_start: 0.7758 (tt0) cc_final: 0.7550 (tt0) REVERT: z 120 ASP cc_start: 0.7517 (t0) cc_final: 0.7113 (t0) REVERT: z 195 GLU cc_start: 0.6515 (tt0) cc_final: 0.6275 (tt0) REVERT: z 216 ASP cc_start: 0.7603 (t0) cc_final: 0.7240 (t0) REVERT: z 258 GLN cc_start: 0.7640 (mt0) cc_final: 0.7318 (tt0) REVERT: z 283 GLU cc_start: 0.7761 (tm-30) cc_final: 0.7422 (tm-30) REVERT: z 299 LYS cc_start: 0.8420 (mttt) cc_final: 0.8000 (mttt) REVERT: z 311 LYS cc_start: 0.8343 (mmtm) cc_final: 0.7911 (mmtm) REVERT: z 314 ILE cc_start: 0.7966 (mm) cc_final: 0.7429 (mt) REVERT: z 325 MET cc_start: 0.8040 (mmt) cc_final: 0.7826 (mmm) REVERT: z 328 LEU cc_start: 0.7441 (OUTLIER) cc_final: 0.6933 (mt) REVERT: z 357 GLU cc_start: 0.6592 (tm-30) cc_final: 0.6356 (tm-30) REVERT: z 359 ILE cc_start: 0.7900 (mt) cc_final: 0.7648 (mm) REVERT: z 363 LYS cc_start: 0.8304 (mtmm) cc_final: 0.7819 (mtpp) REVERT: z 412 ILE cc_start: 0.8385 (mp) cc_final: 0.7916 (tt) REVERT: z 492 ASP cc_start: 0.7868 (t70) cc_final: 0.7243 (p0) REVERT: z 497 ASP cc_start: 0.7697 (t0) cc_final: 0.7115 (t0) REVERT: z 510 TYR cc_start: 0.8047 (t80) cc_final: 0.7407 (t80) outliers start: 399 outliers final: 229 residues processed: 2380 average time/residue: 0.6652 time to fit residues: 2627.9060 Evaluate side-chains 2255 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 255 poor density : 2000 time to evaluate : 5.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 63 THR Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 76 GLN Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 289 ILE Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 337 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 470 SER Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 496 SER Chi-restraints excluded: chain A residue 508 LYS Chi-restraints excluded: chain A residue 513 ILE Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 169 ASP Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 226 ILE Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 392 SER Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 56 ILE Chi-restraints excluded: chain D residue 80 GLU Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 190 ASP Chi-restraints excluded: chain D residue 210 ILE Chi-restraints excluded: chain D residue 211 ASP Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain D residue 479 ASN Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 172 ASN Chi-restraints excluded: chain E residue 196 ASP Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 357 SER Chi-restraints excluded: chain E residue 405 THR Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 525 LEU Chi-restraints excluded: chain E residue 528 VAL Chi-restraints excluded: chain E residue 535 LYS Chi-restraints excluded: chain E residue 543 GLN Chi-restraints excluded: chain E residue 548 ILE Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 107 CYS Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 198 ILE Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 254 LYS Chi-restraints excluded: chain G residue 293 THR Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 350 THR Chi-restraints excluded: chain G residue 366 SER Chi-restraints excluded: chain G residue 440 MET Chi-restraints excluded: chain G residue 445 SER Chi-restraints excluded: chain G residue 462 VAL Chi-restraints excluded: chain G residue 466 VAL Chi-restraints excluded: chain G residue 499 GLN Chi-restraints excluded: chain G residue 587 VAL Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 64 ASN Chi-restraints excluded: chain H residue 183 VAL Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 209 MET Chi-restraints excluded: chain H residue 246 VAL Chi-restraints excluded: chain H residue 285 VAL Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 459 PHE Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain H residue 484 GLU Chi-restraints excluded: chain H residue 496 VAL Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 183 SER Chi-restraints excluded: chain Q residue 186 VAL Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 221 THR Chi-restraints excluded: chain Q residue 229 ASN Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 313 LEU Chi-restraints excluded: chain Q residue 320 VAL Chi-restraints excluded: chain Q residue 339 THR Chi-restraints excluded: chain Q residue 369 THR Chi-restraints excluded: chain Q residue 373 GLN Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Z residue 14 ARG Chi-restraints excluded: chain Z residue 35 THR Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 146 ASP Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Z residue 197 MET Chi-restraints excluded: chain Z residue 242 TYR Chi-restraints excluded: chain Z residue 248 ASN Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 21 SER Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 68 THR Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 159 ILE Chi-restraints excluded: chain a residue 172 ASP Chi-restraints excluded: chain a residue 182 ASP Chi-restraints excluded: chain a residue 188 LYS Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 248 ASP Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 258 MET Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 262 ILE Chi-restraints excluded: chain a residue 314 LYS Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 345 GLU Chi-restraints excluded: chain a residue 370 GLU Chi-restraints excluded: chain a residue 439 THR Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 544 MET Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 54 CYS Chi-restraints excluded: chain b residue 67 ILE Chi-restraints excluded: chain b residue 203 LEU Chi-restraints excluded: chain b residue 226 ILE Chi-restraints excluded: chain b residue 241 ASP Chi-restraints excluded: chain b residue 254 SER Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 288 GLN Chi-restraints excluded: chain b residue 321 THR Chi-restraints excluded: chain b residue 329 PHE Chi-restraints excluded: chain b residue 343 ILE Chi-restraints excluded: chain b residue 410 VAL Chi-restraints excluded: chain b residue 507 VAL Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 77 MET Chi-restraints excluded: chain d residue 132 VAL Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 260 MET Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 283 CYS Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 353 ILE Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 364 THR Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 227 GLN Chi-restraints excluded: chain e residue 230 VAL Chi-restraints excluded: chain e residue 274 CYS Chi-restraints excluded: chain e residue 372 ASP Chi-restraints excluded: chain e residue 373 LYS Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 427 LEU Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 512 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 52 MET Chi-restraints excluded: chain g residue 78 MET Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 179 VAL Chi-restraints excluded: chain g residue 230 VAL Chi-restraints excluded: chain g residue 283 MET Chi-restraints excluded: chain g residue 578 CYS Chi-restraints excluded: chain g residue 587 VAL Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 121 SER Chi-restraints excluded: chain h residue 220 PHE Chi-restraints excluded: chain h residue 248 LEU Chi-restraints excluded: chain h residue 255 ASP Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 346 LEU Chi-restraints excluded: chain h residue 348 THR Chi-restraints excluded: chain h residue 355 MET Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 481 VAL Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 98 GLU Chi-restraints excluded: chain p residue 99 VAL Chi-restraints excluded: chain p residue 113 LEU Chi-restraints excluded: chain p residue 115 SER Chi-restraints excluded: chain p residue 150 SER Chi-restraints excluded: chain p residue 184 SER Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain q residue 28 ILE Chi-restraints excluded: chain q residue 38 LEU Chi-restraints excluded: chain q residue 59 LEU Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 91 GLN Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 113 VAL Chi-restraints excluded: chain q residue 118 ILE Chi-restraints excluded: chain q residue 152 ASP Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 274 LEU Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 305 VAL Chi-restraints excluded: chain q residue 332 LEU Chi-restraints excluded: chain q residue 352 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 472 ASN Chi-restraints excluded: chain q residue 520 MET Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 197 MET Chi-restraints excluded: chain z residue 328 LEU Chi-restraints excluded: chain z residue 358 THR Chi-restraints excluded: chain z residue 368 THR Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 504 GLU Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 862 random chunks: chunk 693 optimal weight: 7.9990 chunk 472 optimal weight: 8.9990 chunk 12 optimal weight: 0.5980 chunk 620 optimal weight: 0.6980 chunk 343 optimal weight: 3.9990 chunk 711 optimal weight: 2.9990 chunk 575 optimal weight: 6.9990 chunk 0 optimal weight: 10.0000 chunk 425 optimal weight: 6.9990 chunk 747 optimal weight: 4.9990 chunk 210 optimal weight: 6.9990 overall best weight: 2.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN B 172 HIS B 260 GLN D 125 GLN D 461 ASN E 37 ASN E 296 GLN E 299 GLN E 509 ASN G 237 HIS ** G 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 568 GLN H 263 HIS H 436 GLN H 456 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 477 ASN Z 104 GLN Z 192 HIS Z 298 GLN Z 430 ASN ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 250 ASN a 363 GLN ** a 380 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 481 HIS b 118 GLN ** b 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 296 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 439 GLN d 62 HIS ** d 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 475 ASN e 93 GLN ** g 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 235 HIS z 69 GLN ** z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 217 HIS z 221 HIS z 346 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7713 moved from start: 0.7207 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.100 67820 Z= 0.360 Angle : 0.698 10.687 91537 Z= 0.348 Chirality : 0.046 0.208 10905 Planarity : 0.004 0.063 11720 Dihedral : 6.182 128.862 9374 Min Nonbonded Distance : 1.708 Molprobity Statistics. All-atom Clashscore : 11.80 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.47 % Favored : 95.48 % Rotamer: Outliers : 5.14 % Allowed : 20.49 % Favored : 74.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % 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: -0.68 (0.09), residues: 8643 helix: 0.43 (0.08), residues: 4202 sheet: -0.80 (0.16), residues: 1054 loop : -1.38 (0.10), residues: 3387 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP H 478 HIS 0.009 0.001 HIS E 353 PHE 0.033 0.002 PHE h 459 TYR 0.025 0.002 TYR g 163 ARG 0.010 0.001 ARG A 494 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2470 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 378 poor density : 2092 time to evaluate : 5.841 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 14 PHE cc_start: 0.7972 (m-10) cc_final: 0.7268 (m-10) REVERT: A 76 GLN cc_start: 0.8463 (OUTLIER) cc_final: 0.8163 (mp10) REVERT: A 109 LEU cc_start: 0.7954 (OUTLIER) cc_final: 0.7084 (mm) REVERT: A 110 LYS cc_start: 0.8410 (tppp) cc_final: 0.7954 (ttmm) REVERT: A 135 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7443 (mm-30) REVERT: A 164 MET cc_start: 0.8122 (mmm) cc_final: 0.7645 (mmm) REVERT: A 197 LYS cc_start: 0.8602 (ttpt) cc_final: 0.8319 (mtpp) REVERT: A 211 LYS cc_start: 0.8132 (mtmt) cc_final: 0.7820 (mtpp) REVERT: A 214 THR cc_start: 0.8786 (m) cc_final: 0.8505 (t) REVERT: A 215 GLU cc_start: 0.7342 (pm20) cc_final: 0.7060 (pm20) REVERT: A 230 SER cc_start: 0.8919 (t) cc_final: 0.8381 (p) REVERT: A 233 MET cc_start: 0.8638 (mtt) cc_final: 0.8383 (mtp) REVERT: A 235 LYS cc_start: 0.8443 (mptt) cc_final: 0.8195 (mptt) REVERT: A 248 ASP cc_start: 0.7912 (m-30) cc_final: 0.7262 (t70) REVERT: A 252 GLN cc_start: 0.8065 (mt0) cc_final: 0.7535 (mp10) REVERT: A 300 LYS cc_start: 0.8394 (mppt) cc_final: 0.8032 (mmmt) REVERT: A 312 GLU cc_start: 0.7648 (pp20) cc_final: 0.7427 (tm-30) REVERT: A 322 LYS cc_start: 0.8449 (mtmm) cc_final: 0.7972 (mtmm) REVERT: A 344 LEU cc_start: 0.8665 (OUTLIER) cc_final: 0.8371 (mm) REVERT: A 345 GLU cc_start: 0.7555 (mm-30) cc_final: 0.7274 (mp0) REVERT: A 359 ASP cc_start: 0.7787 (m-30) cc_final: 0.7478 (t0) REVERT: A 392 ASP cc_start: 0.7017 (p0) cc_final: 0.6286 (p0) REVERT: A 396 ASP cc_start: 0.7453 (m-30) cc_final: 0.6855 (m-30) REVERT: A 397 GLU cc_start: 0.7666 (tm-30) cc_final: 0.7425 (tt0) REVERT: A 456 LEU cc_start: 0.8364 (mt) cc_final: 0.8110 (mt) REVERT: A 476 LYS cc_start: 0.8382 (mttt) cc_final: 0.7920 (mtpp) REVERT: A 491 ASP cc_start: 0.4725 (m-30) cc_final: 0.4236 (m-30) REVERT: A 493 LYS cc_start: 0.8288 (OUTLIER) cc_final: 0.7891 (tptp) REVERT: B 11 THR cc_start: 0.8283 (m) cc_final: 0.7336 (p) REVERT: B 27 ILE cc_start: 0.7871 (mt) cc_final: 0.7203 (mm) REVERT: B 31 ASP cc_start: 0.7397 (m-30) cc_final: 0.6999 (m-30) REVERT: B 43 ASP cc_start: 0.7515 (OUTLIER) cc_final: 0.7255 (m-30) REVERT: B 59 ASP cc_start: 0.7215 (m-30) cc_final: 0.6908 (m-30) REVERT: B 107 GLU cc_start: 0.7520 (tt0) cc_final: 0.7178 (tt0) REVERT: B 111 ASP cc_start: 0.7607 (t0) cc_final: 0.7316 (t0) REVERT: B 187 SER cc_start: 0.8820 (t) cc_final: 0.8131 (p) REVERT: B 191 GLU cc_start: 0.7551 (mt-10) cc_final: 0.7345 (mt-10) REVERT: B 202 LYS cc_start: 0.8296 (ttmm) cc_final: 0.8082 (mtpp) REVERT: B 249 LYS cc_start: 0.8068 (mttt) cc_final: 0.7440 (mtpp) REVERT: B 312 GLU cc_start: 0.7934 (pt0) cc_final: 0.7570 (pt0) REVERT: B 345 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7697 (mt-10) REVERT: B 365 CYS cc_start: 0.8438 (p) cc_final: 0.8197 (p) REVERT: B 379 GLU cc_start: 0.7707 (tp30) cc_final: 0.6928 (tp30) REVERT: B 431 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7792 (mt-10) REVERT: B 439 GLN cc_start: 0.7207 (mm-40) cc_final: 0.6669 (mm-40) REVERT: B 461 SER cc_start: 0.7487 (m) cc_final: 0.7126 (p) REVERT: B 473 ASP cc_start: 0.7679 (t0) cc_final: 0.7297 (t0) REVERT: B 518 ARG cc_start: 0.7799 (mtp85) cc_final: 0.7561 (ttm-80) REVERT: D 44 MET cc_start: 0.8432 (mmm) cc_final: 0.8196 (mmp) REVERT: D 54 GLU cc_start: 0.7759 (tm-30) cc_final: 0.6906 (tm-30) REVERT: D 68 MET cc_start: 0.7029 (OUTLIER) cc_final: 0.6676 (ttp) REVERT: D 123 SER cc_start: 0.8125 (m) cc_final: 0.7631 (t) REVERT: D 140 HIS cc_start: 0.8131 (m170) cc_final: 0.7899 (m170) REVERT: D 165 GLN cc_start: 0.7172 (tp40) cc_final: 0.6510 (tp40) REVERT: D 193 ASP cc_start: 0.7990 (t0) cc_final: 0.7617 (t0) REVERT: D 206 ASP cc_start: 0.8023 (m-30) cc_final: 0.7716 (m-30) REVERT: D 260 MET cc_start: 0.8621 (mmm) cc_final: 0.8196 (mmm) REVERT: D 266 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7607 (tp30) REVERT: D 298 ASN cc_start: 0.8351 (t0) cc_final: 0.8076 (t0) REVERT: D 303 HIS cc_start: 0.8547 (t70) cc_final: 0.8159 (t-90) REVERT: D 306 SER cc_start: 0.8658 (m) cc_final: 0.8195 (p) REVERT: D 319 GLU cc_start: 0.7923 (mm-30) cc_final: 0.7518 (mp0) REVERT: D 342 ASP cc_start: 0.8275 (p0) cc_final: 0.8037 (p0) REVERT: D 346 SER cc_start: 0.8892 (t) cc_final: 0.8273 (p) REVERT: D 385 MET cc_start: 0.7221 (mmm) cc_final: 0.6965 (mmm) REVERT: D 456 GLU cc_start: 0.7951 (tp30) cc_final: 0.7748 (mm-30) REVERT: D 477 GLU cc_start: 0.7727 (mm-30) cc_final: 0.6865 (tp30) REVERT: E 39 LYS cc_start: 0.8431 (mttm) cc_final: 0.8077 (mtmm) REVERT: E 45 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7140 (mp0) REVERT: E 99 GLU cc_start: 0.7032 (mm-30) cc_final: 0.6710 (mm-30) REVERT: E 102 LYS cc_start: 0.7661 (mttt) cc_final: 0.7439 (mtmt) REVERT: E 112 ASP cc_start: 0.7813 (t70) cc_final: 0.7460 (t0) REVERT: E 127 SER cc_start: 0.8277 (m) cc_final: 0.7662 (t) REVERT: E 131 ASP cc_start: 0.7682 (m-30) cc_final: 0.7352 (m-30) REVERT: E 159 SER cc_start: 0.8763 (p) cc_final: 0.8529 (m) REVERT: E 196 ASP cc_start: 0.7223 (OUTLIER) cc_final: 0.6934 (t0) REVERT: E 199 ARG cc_start: 0.7497 (ptm160) cc_final: 0.7148 (ttm-80) REVERT: E 202 GLU cc_start: 0.7104 (mm-30) cc_final: 0.6859 (mm-30) REVERT: E 206 GLU cc_start: 0.7136 (mm-30) cc_final: 0.6903 (mm-30) REVERT: E 246 ASP cc_start: 0.7873 (m-30) cc_final: 0.7562 (m-30) REVERT: E 248 ASP cc_start: 0.7410 (p0) cc_final: 0.7144 (p0) REVERT: E 256 LYS cc_start: 0.8464 (mmmm) cc_final: 0.8070 (mmmm) REVERT: E 277 GLU cc_start: 0.8500 (OUTLIER) cc_final: 0.7780 (mp0) REVERT: E 282 LYS cc_start: 0.8878 (tppt) cc_final: 0.8302 (mmmm) REVERT: E 284 LYS cc_start: 0.8524 (ptmt) cc_final: 0.8242 (ptmt) REVERT: E 290 SER cc_start: 0.8729 (m) cc_final: 0.8438 (t) REVERT: E 294 GLU cc_start: 0.7620 (tm-30) cc_final: 0.7226 (tm-30) REVERT: E 304 ASP cc_start: 0.8141 (m-30) cc_final: 0.7853 (t0) REVERT: E 311 ASP cc_start: 0.8006 (t0) cc_final: 0.7629 (t0) REVERT: E 328 ASP cc_start: 0.7843 (p0) cc_final: 0.7543 (p0) REVERT: E 336 LEU cc_start: 0.7983 (tp) cc_final: 0.7725 (tt) REVERT: E 367 GLN cc_start: 0.7929 (mp10) cc_final: 0.7526 (mp10) REVERT: E 420 GLU cc_start: 0.7145 (mt-10) cc_final: 0.6753 (mm-30) REVERT: E 425 ASP cc_start: 0.7344 (m-30) cc_final: 0.6944 (m-30) REVERT: E 490 ASP cc_start: 0.7431 (p0) cc_final: 0.7176 (p0) REVERT: E 505 GLU cc_start: 0.7585 (pp20) cc_final: 0.7260 (pp20) REVERT: G 8 MET cc_start: 0.7095 (pmm) cc_final: 0.6670 (ptt) REVERT: G 33 ASP cc_start: 0.8104 (t70) cc_final: 0.7900 (t0) REVERT: G 67 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7508 (mp0) REVERT: G 78 MET cc_start: 0.8251 (mmm) cc_final: 0.7813 (mmt) REVERT: G 80 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7448 (mm-30) REVERT: G 86 ASP cc_start: 0.8165 (t0) cc_final: 0.7706 (t0) REVERT: G 87 GLU cc_start: 0.6992 (mp0) cc_final: 0.6494 (mp0) REVERT: G 102 GLU cc_start: 0.7482 (tp30) cc_final: 0.7025 (tp30) REVERT: G 151 MET cc_start: 0.7938 (tpp) cc_final: 0.7721 (tpp) REVERT: G 153 LYS cc_start: 0.8769 (ptmt) cc_final: 0.8443 (mtpp) REVERT: G 182 VAL cc_start: 0.8751 (t) cc_final: 0.8314 (m) REVERT: G 221 LYS cc_start: 0.7801 (mmmm) cc_final: 0.7588 (mmtp) REVERT: G 239 GLU cc_start: 0.7539 (tt0) cc_final: 0.7258 (tt0) REVERT: G 251 GLU cc_start: 0.7789 (mt-10) cc_final: 0.7035 (mp0) REVERT: G 262 GLU cc_start: 0.7245 (mt-10) cc_final: 0.6902 (mp0) REVERT: G 269 TRP cc_start: 0.8339 (OUTLIER) cc_final: 0.6356 (t60) REVERT: G 298 GLU cc_start: 0.7572 (tt0) cc_final: 0.7164 (tt0) REVERT: G 322 LYS cc_start: 0.7874 (pptt) cc_final: 0.7407 (pttm) REVERT: G 339 ARG cc_start: 0.8158 (mtp180) cc_final: 0.7953 (ttt90) REVERT: G 345 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7696 (mm-30) REVERT: G 509 MET cc_start: 0.8241 (mmt) cc_final: 0.7820 (mmt) REVERT: G 548 LYS cc_start: 0.8570 (mttt) cc_final: 0.7829 (mttt) REVERT: G 550 LYS cc_start: 0.8120 (mmtm) cc_final: 0.7812 (ptpp) REVERT: G 552 VAL cc_start: 0.8728 (p) cc_final: 0.8366 (m) REVERT: G 561 GLU cc_start: 0.7407 (mt-10) cc_final: 0.7200 (mt-10) REVERT: H 64 ASN cc_start: 0.7707 (p0) cc_final: 0.7357 (p0) REVERT: H 72 LEU cc_start: 0.8415 (mt) cc_final: 0.8139 (mm) REVERT: H 91 ASP cc_start: 0.8116 (t70) cc_final: 0.7801 (t0) REVERT: H 93 GLU cc_start: 0.7335 (mm-30) cc_final: 0.6941 (tm-30) REVERT: H 107 GLU cc_start: 0.7624 (tp30) cc_final: 0.7182 (tp30) REVERT: H 111 GLU cc_start: 0.8250 (tp30) cc_final: 0.7914 (mm-30) REVERT: H 121 SER cc_start: 0.8619 (t) cc_final: 0.8414 (p) REVERT: H 159 GLU cc_start: 0.3259 (mp0) cc_final: 0.1499 (pt0) REVERT: H 170 LEU cc_start: 0.8829 (mm) cc_final: 0.8576 (tp) REVERT: H 180 LYS cc_start: 0.8541 (ttmt) cc_final: 0.8324 (tmmt) REVERT: H 197 LYS cc_start: 0.7890 (mttt) cc_final: 0.7561 (mttt) REVERT: H 235 LYS cc_start: 0.8522 (tttt) cc_final: 0.7801 (mttp) REVERT: H 249 GLU cc_start: 0.6989 (pm20) cc_final: 0.6660 (mp0) REVERT: H 283 ARG cc_start: 0.8241 (tpp80) cc_final: 0.7912 (tpp-160) REVERT: H 360 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7515 (mp0) REVERT: H 398 MET cc_start: 0.7783 (mmm) cc_final: 0.7544 (mmm) REVERT: H 447 GLU cc_start: 0.8218 (pp20) cc_final: 0.7414 (pp20) REVERT: H 482 VAL cc_start: 0.8492 (t) cc_final: 0.8007 (m) REVERT: H 487 ASN cc_start: 0.7229 (t0) cc_final: 0.7008 (t0) REVERT: H 498 GLU cc_start: 0.7427 (tt0) cc_final: 0.7025 (tt0) REVERT: H 525 THR cc_start: 0.8549 (m) cc_final: 0.8084 (p) REVERT: Q 36 ARG cc_start: 0.7753 (mtm-85) cc_final: 0.7546 (mtm-85) REVERT: Q 37 GLU cc_start: 0.7952 (tp30) cc_final: 0.7457 (tp30) REVERT: Q 46 MET cc_start: 0.8443 (OUTLIER) cc_final: 0.8175 (ttt) REVERT: Q 71 MET cc_start: 0.8430 (OUTLIER) cc_final: 0.8133 (ttp) REVERT: Q 90 GLU cc_start: 0.7814 (tp30) cc_final: 0.7173 (tp30) REVERT: Q 116 LYS cc_start: 0.8490 (tmtt) cc_final: 0.8181 (tmtt) REVERT: Q 120 MET cc_start: 0.7709 (ttm) cc_final: 0.7358 (ttm) REVERT: Q 167 ILE cc_start: 0.8088 (pt) cc_final: 0.7838 (mt) REVERT: Q 169 SER cc_start: 0.9081 (m) cc_final: 0.8794 (p) REVERT: Q 289 LYS cc_start: 0.8207 (mmmt) cc_final: 0.7855 (mmtp) REVERT: Q 313 LEU cc_start: 0.8030 (OUTLIER) cc_final: 0.7724 (mp) REVERT: Q 314 ASN cc_start: 0.8516 (p0) cc_final: 0.8273 (p0) REVERT: Q 328 GLU cc_start: 0.7850 (tp30) cc_final: 0.7595 (tp30) REVERT: Q 330 ARG cc_start: 0.7674 (mmt180) cc_final: 0.7249 (mmt180) REVERT: Q 339 THR cc_start: 0.8355 (m) cc_final: 0.8078 (p) REVERT: Q 361 MET cc_start: 0.8375 (pmm) cc_final: 0.7817 (ptp) REVERT: Q 402 ASP cc_start: 0.7529 (m-30) cc_final: 0.7261 (m-30) REVERT: Q 412 MET cc_start: 0.8338 (mmm) cc_final: 0.8069 (mmm) REVERT: Q 427 GLU cc_start: 0.7722 (mp0) cc_final: 0.7310 (mm-30) REVERT: Q 450 LYS cc_start: 0.8043 (mmtm) cc_final: 0.7687 (mptt) REVERT: Q 469 LEU cc_start: 0.8741 (OUTLIER) cc_final: 0.8314 (pt) REVERT: Q 473 GLU cc_start: 0.7644 (mp0) cc_final: 0.7178 (mp0) REVERT: Q 533 GLU cc_start: 0.7709 (mm-30) cc_final: 0.7163 (tp30) REVERT: Z 12 SER cc_start: 0.8424 (t) cc_final: 0.8092 (p) REVERT: Z 16 ASP cc_start: 0.7327 (m-30) cc_final: 0.6969 (m-30) REVERT: Z 84 ASP cc_start: 0.8490 (t70) cc_final: 0.8264 (t0) REVERT: Z 85 GLU cc_start: 0.7795 (tt0) cc_final: 0.7403 (tt0) REVERT: Z 120 ASP cc_start: 0.7524 (t0) cc_final: 0.7170 (t0) REVERT: Z 123 GLU cc_start: 0.7477 (mm-30) cc_final: 0.6910 (mm-30) REVERT: Z 127 LYS cc_start: 0.8711 (mmmm) cc_final: 0.8379 (mttm) REVERT: Z 128 GLU cc_start: 0.7818 (mm-30) cc_final: 0.7488 (mt-10) REVERT: Z 131 LYS cc_start: 0.8236 (mttt) cc_final: 0.7923 (mtpp) REVERT: Z 135 GLU cc_start: 0.7401 (mt-10) cc_final: 0.7108 (mp0) REVERT: Z 163 ASP cc_start: 0.7517 (p0) cc_final: 0.6844 (p0) REVERT: Z 185 GLN cc_start: 0.8263 (tm-30) cc_final: 0.7943 (tm-30) REVERT: Z 223 ASP cc_start: 0.7882 (p0) cc_final: 0.7525 (t0) REVERT: Z 241 GLU cc_start: 0.7084 (pt0) cc_final: 0.6475 (pm20) REVERT: Z 243 GLU cc_start: 0.7354 (mm-30) cc_final: 0.6960 (mm-30) REVERT: Z 253 TYR cc_start: 0.8407 (p90) cc_final: 0.8088 (p90) REVERT: Z 298 GLN cc_start: 0.7946 (OUTLIER) cc_final: 0.7712 (tt0) REVERT: Z 321 LYS cc_start: 0.8916 (mttp) cc_final: 0.8188 (mmtt) REVERT: Z 337 GLN cc_start: 0.7687 (tp40) cc_final: 0.7487 (tp40) REVERT: Z 342 ASP cc_start: 0.7582 (p0) cc_final: 0.7293 (p0) REVERT: Z 357 GLU cc_start: 0.6964 (tm-30) cc_final: 0.6687 (tm-30) REVERT: Z 361 GLU cc_start: 0.7087 (pp20) cc_final: 0.6610 (pp20) REVERT: Z 362 GLU cc_start: 0.6577 (mm-30) cc_final: 0.5825 (mm-30) REVERT: Z 425 TYR cc_start: 0.8226 (t80) cc_final: 0.7716 (t80) REVERT: Z 431 MET cc_start: 0.7885 (tpt) cc_final: 0.7498 (mmm) REVERT: Z 439 LYS cc_start: 0.8766 (mmmt) cc_final: 0.8386 (mmmm) REVERT: Z 441 LYS cc_start: 0.8348 (mmmt) cc_final: 0.8107 (mmtt) REVERT: Z 465 ASP cc_start: 0.8069 (t0) cc_final: 0.7468 (t0) REVERT: Z 468 ASP cc_start: 0.7854 (m-30) cc_final: 0.7490 (m-30) REVERT: Z 484 ASP cc_start: 0.7114 (t0) cc_final: 0.6865 (t70) REVERT: Z 492 ASP cc_start: 0.7910 (t70) cc_final: 0.7655 (t0) REVERT: Z 500 ASP cc_start: 0.8011 (m-30) cc_final: 0.7726 (m-30) REVERT: Z 532 GLU cc_start: 0.7407 (tt0) cc_final: 0.6940 (tm-30) REVERT: a 8 SER cc_start: 0.8812 (m) cc_final: 0.8530 (p) REVERT: a 85 GLU cc_start: 0.7436 (mt-10) cc_final: 0.7121 (mt-10) REVERT: a 88 GLN cc_start: 0.8284 (mm110) cc_final: 0.7914 (mm-40) REVERT: a 93 GLU cc_start: 0.6661 (OUTLIER) cc_final: 0.6185 (mp0) REVERT: a 107 GLU cc_start: 0.7570 (tp30) cc_final: 0.7136 (tp30) REVERT: a 142 GLU cc_start: 0.6856 (tm-30) cc_final: 0.6448 (tm-30) REVERT: a 195 GLU cc_start: 0.6747 (tm-30) cc_final: 0.6526 (tm-30) REVERT: a 266 ASP cc_start: 0.7869 (t0) cc_final: 0.7380 (t0) REVERT: a 271 GLU cc_start: 0.7469 (tt0) cc_final: 0.7226 (tt0) REVERT: a 277 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7446 (mt-10) REVERT: a 282 LEU cc_start: 0.7503 (mt) cc_final: 0.7255 (tp) REVERT: a 286 LYS cc_start: 0.7268 (mmtm) cc_final: 0.7037 (mmmm) REVERT: a 294 GLN cc_start: 0.8504 (OUTLIER) cc_final: 0.6868 (mp10) REVERT: a 360 GLU cc_start: 0.7530 (tm-30) cc_final: 0.6875 (tm-30) REVERT: a 397 GLU cc_start: 0.6812 (tp30) cc_final: 0.6047 (tp30) REVERT: a 431 ILE cc_start: 0.8207 (mm) cc_final: 0.7996 (mm) REVERT: a 469 ASP cc_start: 0.7068 (p0) cc_final: 0.6528 (p0) REVERT: a 472 GLU cc_start: 0.7349 (mt-10) cc_final: 0.7042 (mt-10) REVERT: a 476 LYS cc_start: 0.7642 (mtmt) cc_final: 0.7318 (mtpp) REVERT: a 479 SER cc_start: 0.8772 (t) cc_final: 0.8346 (p) REVERT: a 503 ASP cc_start: 0.7482 (t0) cc_final: 0.7008 (t0) REVERT: a 519 GLU cc_start: 0.7294 (tt0) cc_final: 0.6770 (tt0) REVERT: b 66 SER cc_start: 0.8570 (m) cc_final: 0.8057 (p) REVERT: b 79 ASN cc_start: 0.7834 (t0) cc_final: 0.7460 (t0) REVERT: b 87 GLU cc_start: 0.7596 (tp30) cc_final: 0.7123 (tp30) REVERT: b 90 ASP cc_start: 0.6758 (t70) cc_final: 0.6431 (t70) REVERT: b 167 SER cc_start: 0.8440 (OUTLIER) cc_final: 0.8113 (t) REVERT: b 170 LYS cc_start: 0.8331 (pttm) cc_final: 0.8116 (ptmt) REVERT: b 185 LYS cc_start: 0.9042 (mmmm) cc_final: 0.8734 (mmmm) REVERT: b 188 THR cc_start: 0.9237 (OUTLIER) cc_final: 0.9015 (p) REVERT: b 202 LYS cc_start: 0.8517 (OUTLIER) cc_final: 0.8166 (ptpp) REVERT: b 205 ASP cc_start: 0.8072 (t0) cc_final: 0.7741 (t0) REVERT: b 217 LYS cc_start: 0.8824 (ptmm) cc_final: 0.8556 (ptpp) REVERT: b 222 GLN cc_start: 0.9054 (mp10) cc_final: 0.8009 (mp10) REVERT: b 224 LYS cc_start: 0.8508 (mmmt) cc_final: 0.8041 (mmmt) REVERT: b 251 LYS cc_start: 0.8463 (tppt) cc_final: 0.8223 (tppt) REVERT: b 265 GLU cc_start: 0.7243 (tm-30) cc_final: 0.6917 (tm-30) REVERT: b 289 LEU cc_start: 0.8588 (tp) cc_final: 0.8224 (tp) REVERT: b 291 TYR cc_start: 0.7864 (m-10) cc_final: 0.7640 (m-80) REVERT: b 295 GLU cc_start: 0.7680 (tp30) cc_final: 0.7292 (tp30) REVERT: b 315 GLU cc_start: 0.7639 (tp30) cc_final: 0.6943 (tp30) REVERT: b 324 GLU cc_start: 0.8175 (pt0) cc_final: 0.7863 (pm20) REVERT: b 331 GLU cc_start: 0.6902 (pp20) cc_final: 0.6619 (pp20) REVERT: b 333 SER cc_start: 0.9250 (m) cc_final: 0.9018 (p) REVERT: b 379 GLU cc_start: 0.7571 (tp30) cc_final: 0.7243 (tp30) REVERT: b 416 ASP cc_start: 0.8022 (m-30) cc_final: 0.7696 (m-30) REVERT: b 418 GLU cc_start: 0.7315 (mm-30) cc_final: 0.7049 (mm-30) REVERT: b 489 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7578 (pt0) REVERT: d 36 ARG cc_start: 0.8055 (tmm160) cc_final: 0.7797 (ttp80) REVERT: d 47 MET cc_start: 0.8306 (ttp) cc_final: 0.8050 (ttp) REVERT: d 112 ASN cc_start: 0.7929 (m-40) cc_final: 0.7722 (m-40) REVERT: d 129 LYS cc_start: 0.8104 (tttt) cc_final: 0.7767 (ttmm) REVERT: d 146 ASP cc_start: 0.7260 (t0) cc_final: 0.6794 (p0) REVERT: d 189 VAL cc_start: 0.8680 (t) cc_final: 0.8464 (p) REVERT: d 193 ASP cc_start: 0.7824 (m-30) cc_final: 0.7524 (t70) REVERT: d 208 GLU cc_start: 0.7156 (mm-30) cc_final: 0.6882 (mm-30) REVERT: d 245 LYS cc_start: 0.8684 (pptt) cc_final: 0.8322 (pptt) REVERT: d 262 LYS cc_start: 0.7583 (mttt) cc_final: 0.7153 (mtpp) REVERT: d 295 ASP cc_start: 0.7039 (t0) cc_final: 0.6578 (t0) REVERT: d 311 MET cc_start: 0.7239 (mtp) cc_final: 0.7011 (mtt) REVERT: d 317 GLU cc_start: 0.7760 (mm-30) cc_final: 0.7521 (mm-30) REVERT: d 362 ARG cc_start: 0.8121 (OUTLIER) cc_final: 0.7071 (ttm110) REVERT: d 430 ARG cc_start: 0.7968 (ptp-110) cc_final: 0.7725 (ptp90) REVERT: d 456 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7301 (mm-30) REVERT: e 39 LYS cc_start: 0.8472 (mttt) cc_final: 0.8132 (ptpt) REVERT: e 48 LYS cc_start: 0.8524 (tttm) cc_final: 0.8225 (ttmt) REVERT: e 80 GLU cc_start: 0.7764 (tt0) cc_final: 0.7506 (tt0) REVERT: e 86 ASP cc_start: 0.7568 (m-30) cc_final: 0.7289 (m-30) REVERT: e 109 LYS cc_start: 0.8466 (tppp) cc_final: 0.8129 (tppp) REVERT: e 117 ASP cc_start: 0.8185 (p0) cc_final: 0.7735 (p0) REVERT: e 155 LYS cc_start: 0.8022 (mttt) cc_final: 0.7612 (mtmm) REVERT: e 159 SER cc_start: 0.8284 (m) cc_final: 0.7786 (p) REVERT: e 162 GLU cc_start: 0.7708 (tp30) cc_final: 0.7251 (tp30) REVERT: e 178 ASP cc_start: 0.7282 (m-30) cc_final: 0.6777 (t70) REVERT: e 179 PHE cc_start: 0.8312 (OUTLIER) cc_final: 0.7562 (t80) REVERT: e 225 LYS cc_start: 0.8466 (tttt) cc_final: 0.8086 (tttt) REVERT: e 248 ASP cc_start: 0.7173 (p0) cc_final: 0.6943 (p0) REVERT: e 268 LYS cc_start: 0.8536 (mmtt) cc_final: 0.8328 (mmmt) REVERT: e 284 LYS cc_start: 0.8693 (ptmm) cc_final: 0.8266 (ptmm) REVERT: e 309 MET cc_start: 0.7212 (tpp) cc_final: 0.6984 (tpp) REVERT: e 311 ASP cc_start: 0.7487 (m-30) cc_final: 0.6739 (m-30) REVERT: e 327 PHE cc_start: 0.9114 (OUTLIER) cc_final: 0.7996 (m-80) REVERT: e 345 TRP cc_start: 0.8979 (m100) cc_final: 0.8724 (m100) REVERT: e 361 ARG cc_start: 0.8190 (ptp-110) cc_final: 0.7747 (mtp85) REVERT: e 365 ARG cc_start: 0.7168 (ptt180) cc_final: 0.6888 (ptm160) REVERT: e 373 LYS cc_start: 0.8806 (OUTLIER) cc_final: 0.8508 (mtmm) REVERT: e 384 GLU cc_start: 0.8198 (mm-30) cc_final: 0.6503 (mm-30) REVERT: e 396 GLU cc_start: 0.7156 (mt-10) cc_final: 0.6788 (mt-10) REVERT: e 413 LYS cc_start: 0.7779 (tttm) cc_final: 0.7560 (tttm) REVERT: e 425 ASP cc_start: 0.8033 (t70) cc_final: 0.7534 (t0) REVERT: e 437 SER cc_start: 0.8605 (p) cc_final: 0.8269 (p) REVERT: e 457 GLU cc_start: 0.7753 (mm-30) cc_final: 0.7198 (mm-30) REVERT: e 522 MET cc_start: 0.8488 (mmt) cc_final: 0.8149 (mmt) REVERT: e 534 LYS cc_start: 0.8304 (tppt) cc_final: 0.7958 (tppt) REVERT: g 8 MET cc_start: 0.8074 (mmm) cc_final: 0.7826 (mtt) REVERT: g 9 ASN cc_start: 0.7742 (m110) cc_final: 0.7349 (m110) REVERT: g 29 LYS cc_start: 0.8506 (mtpp) cc_final: 0.8231 (mtpp) REVERT: g 42 LYS cc_start: 0.9180 (mtpt) cc_final: 0.8908 (mttm) REVERT: g 44 MET cc_start: 0.8860 (mmm) cc_final: 0.8255 (mmt) REVERT: g 52 MET cc_start: 0.8197 (OUTLIER) cc_final: 0.7944 (ptp) REVERT: g 78 MET cc_start: 0.7777 (OUTLIER) cc_final: 0.7354 (mpp) REVERT: g 102 GLU cc_start: 0.7867 (tp30) cc_final: 0.6687 (tp30) REVERT: g 115 ASN cc_start: 0.8653 (t0) cc_final: 0.8213 (t0) REVERT: g 171 MET cc_start: 0.8043 (mmt) cc_final: 0.7768 (mmt) REVERT: g 205 ARG cc_start: 0.7968 (tpt90) cc_final: 0.7631 (tpt90) REVERT: g 233 LYS cc_start: 0.8993 (mmmt) cc_final: 0.8640 (mmmm) REVERT: g 247 ASP cc_start: 0.8192 (m-30) cc_final: 0.7647 (m-30) REVERT: g 278 GLU cc_start: 0.8077 (tt0) cc_final: 0.7564 (tp30) REVERT: g 321 LYS cc_start: 0.8079 (mmmt) cc_final: 0.7878 (mmtm) REVERT: g 330 ARG cc_start: 0.8114 (mmp80) cc_final: 0.7906 (mmt90) REVERT: g 356 LYS cc_start: 0.8356 (tmmt) cc_final: 0.7972 (ttpp) REVERT: g 471 SER cc_start: 0.8530 (t) cc_final: 0.8179 (p) REVERT: g 481 MET cc_start: 0.8000 (mmm) cc_final: 0.7717 (tpt) REVERT: g 499 GLN cc_start: 0.8833 (pp30) cc_final: 0.8516 (pp30) REVERT: g 529 SER cc_start: 0.8676 (m) cc_final: 0.8375 (p) REVERT: g 530 GLN cc_start: 0.8640 (pt0) cc_final: 0.8295 (pt0) REVERT: g 532 ARG cc_start: 0.8324 (mtt-85) cc_final: 0.8077 (mtp85) REVERT: g 537 GLN cc_start: 0.7735 (OUTLIER) cc_final: 0.7196 (mt0) REVERT: g 559 ILE cc_start: 0.8881 (mm) cc_final: 0.8467 (mt) REVERT: g 575 GLU cc_start: 0.7005 (pt0) cc_final: 0.6792 (tm-30) REVERT: h 1 MET cc_start: 0.8447 (OUTLIER) cc_final: 0.7916 (ppp) REVERT: h 33 CYS cc_start: 0.8042 (OUTLIER) cc_final: 0.7560 (m) REVERT: h 41 LYS cc_start: 0.8721 (tppt) cc_final: 0.8348 (tppp) REVERT: h 50 ASP cc_start: 0.7730 (m-30) cc_final: 0.7424 (m-30) REVERT: h 71 LYS cc_start: 0.8794 (ttmm) cc_final: 0.8594 (ttmm) REVERT: h 85 ASP cc_start: 0.7977 (m-30) cc_final: 0.7517 (t0) REVERT: h 161 CYS cc_start: 0.8789 (t) cc_final: 0.8442 (t) REVERT: h 197 LYS cc_start: 0.8609 (mtpt) cc_final: 0.8344 (mtpt) REVERT: h 222 LYS cc_start: 0.8796 (tttt) cc_final: 0.8485 (tttm) REVERT: h 224 PHE cc_start: 0.8870 (t80) cc_final: 0.8263 (t80) REVERT: h 225 SER cc_start: 0.8453 (t) cc_final: 0.8153 (p) REVERT: h 255 ASP cc_start: 0.3773 (OUTLIER) cc_final: -0.0137 (t0) REVERT: h 301 ASP cc_start: 0.7265 (t0) cc_final: 0.7032 (t0) REVERT: h 327 ILE cc_start: 0.8347 (mm) cc_final: 0.7971 (mm) REVERT: h 349 CYS cc_start: 0.8447 (m) cc_final: 0.8129 (m) REVERT: h 354 GLU cc_start: 0.7489 (tt0) cc_final: 0.6357 (tt0) REVERT: h 355 MET cc_start: 0.7808 (OUTLIER) cc_final: 0.7447 (ptp) REVERT: h 356 GLN cc_start: 0.8369 (pt0) cc_final: 0.8082 (tt0) REVERT: h 360 GLU cc_start: 0.7694 (mm-30) cc_final: 0.7362 (mm-30) REVERT: h 463 GLU cc_start: 0.7579 (tm-30) cc_final: 0.7351 (tp30) REVERT: h 466 ASN cc_start: 0.8162 (m-40) cc_final: 0.7607 (m110) REVERT: h 473 SER cc_start: 0.8548 (m) cc_final: 0.8296 (p) REVERT: h 498 GLU cc_start: 0.7616 (mt-10) cc_final: 0.7358 (mt-10) REVERT: p 56 LEU cc_start: 0.7232 (mp) cc_final: 0.6946 (mp) REVERT: p 61 LEU cc_start: 0.7935 (tp) cc_final: 0.7544 (pp) REVERT: p 79 TYR cc_start: 0.7140 (t80) cc_final: 0.5824 (t80) REVERT: p 82 LYS cc_start: 0.7329 (ttpp) cc_final: 0.6800 (ttpp) REVERT: p 83 ARG cc_start: 0.6636 (mpt-90) cc_final: 0.6056 (mpt-90) REVERT: p 86 GLU cc_start: 0.7700 (mt-10) cc_final: 0.7425 (mt-10) REVERT: p 88 ARG cc_start: 0.7829 (tmm160) cc_final: 0.7114 (tmm160) REVERT: p 89 LYS cc_start: 0.8409 (tppt) cc_final: 0.7191 (tppt) REVERT: p 93 ARG cc_start: 0.8117 (mtp180) cc_final: 0.7067 (mmt-90) REVERT: p 104 LYS cc_start: 0.9125 (tptt) cc_final: 0.8894 (tptm) REVERT: p 159 SER cc_start: 0.8535 (t) cc_final: 0.7969 (p) REVERT: p 166 GLU cc_start: 0.7777 (pm20) cc_final: 0.7441 (pm20) REVERT: p 171 GLU cc_start: 0.7756 (tt0) cc_final: 0.7227 (tt0) REVERT: p 196 GLU cc_start: 0.6931 (tm-30) cc_final: 0.6494 (tm-30) REVERT: p 213 LYS cc_start: 0.8136 (ttpp) cc_final: 0.7593 (ttpt) REVERT: p 218 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7989 (mm-30) REVERT: p 231 ASP cc_start: 0.7816 (t0) cc_final: 0.7288 (t0) REVERT: p 237 ASN cc_start: 0.7564 (m-40) cc_final: 0.7318 (m110) REVERT: q 2 SER cc_start: 0.8869 (p) cc_final: 0.8649 (t) REVERT: q 7 GLN cc_start: 0.8059 (tt0) cc_final: 0.7554 (pp30) REVERT: q 41 MET cc_start: 0.7512 (mtp) cc_final: 0.7300 (ttm) REVERT: q 46 MET cc_start: 0.8418 (OUTLIER) cc_final: 0.7636 (tpt) REVERT: q 61 LYS cc_start: 0.8314 (ttpp) cc_final: 0.8107 (ttpp) REVERT: q 73 ARG cc_start: 0.8242 (ttm-80) cc_final: 0.7811 (ttm-80) REVERT: q 154 ASN cc_start: 0.8783 (t0) cc_final: 0.8570 (t0) REVERT: q 158 GLU cc_start: 0.7454 (tp30) cc_final: 0.7177 (tp30) REVERT: q 162 MET cc_start: 0.6501 (tmm) cc_final: 0.5870 (tmm) REVERT: q 180 GLU cc_start: 0.7242 (tp30) cc_final: 0.6835 (mm-30) REVERT: q 184 GLU cc_start: 0.7602 (mm-30) cc_final: 0.7233 (mm-30) REVERT: q 235 HIS cc_start: 0.5903 (p90) cc_final: 0.5605 (p90) REVERT: q 260 GLU cc_start: 0.7588 (tp30) cc_final: 0.7319 (tp30) REVERT: q 293 ASP cc_start: 0.6511 (m-30) cc_final: 0.6230 (m-30) REVERT: q 307 GLU cc_start: 0.7251 (pp20) cc_final: 0.6907 (pp20) REVERT: q 319 LEU cc_start: 0.8231 (tp) cc_final: 0.7958 (tt) REVERT: q 326 LYS cc_start: 0.8186 (tppt) cc_final: 0.7954 (tppt) REVERT: q 335 VAL cc_start: 0.7805 (t) cc_final: 0.7559 (t) REVERT: q 343 ARG cc_start: 0.7493 (mmm-85) cc_final: 0.6986 (mmm-85) REVERT: q 361 MET cc_start: 0.7888 (pmm) cc_final: 0.7545 (pmm) REVERT: q 366 ASP cc_start: 0.8705 (p0) cc_final: 0.7770 (p0) REVERT: q 427 GLU cc_start: 0.7207 (mm-30) cc_final: 0.6760 (mm-30) REVERT: q 457 GLU cc_start: 0.7540 (tp30) cc_final: 0.7292 (tp30) REVERT: q 473 GLU cc_start: 0.7969 (mm-30) cc_final: 0.7680 (mm-30) REVERT: q 496 TYR cc_start: 0.8896 (m-80) cc_final: 0.8490 (m-80) REVERT: q 520 MET cc_start: 0.8627 (OUTLIER) cc_final: 0.8397 (mmp) REVERT: q 526 PHE cc_start: 0.7961 (t80) cc_final: 0.7759 (t80) REVERT: q 548 LYS cc_start: 0.8688 (tppp) cc_final: 0.8422 (tppp) REVERT: z 9 LYS cc_start: 0.9068 (mtpt) cc_final: 0.8793 (mtmm) REVERT: z 27 GLU cc_start: 0.7309 (mt-10) cc_final: 0.6920 (mt-10) REVERT: z 85 GLU cc_start: 0.7477 (OUTLIER) cc_final: 0.6770 (tt0) REVERT: z 120 ASP cc_start: 0.7548 (t0) cc_final: 0.7151 (t0) REVERT: z 216 ASP cc_start: 0.7594 (t0) cc_final: 0.7322 (t0) REVERT: z 246 GLU cc_start: 0.7505 (tp30) cc_final: 0.7177 (tp30) REVERT: z 258 GLN cc_start: 0.7733 (mt0) cc_final: 0.7400 (tt0) REVERT: z 283 GLU cc_start: 0.7797 (tm-30) cc_final: 0.7445 (tm-30) REVERT: z 299 LYS cc_start: 0.8450 (mttt) cc_final: 0.7961 (mttt) REVERT: z 311 LYS cc_start: 0.8371 (mmtm) cc_final: 0.8161 (mmtm) REVERT: z 363 LYS cc_start: 0.8260 (mtmm) cc_final: 0.7712 (mtpp) REVERT: z 412 ILE cc_start: 0.8381 (mp) cc_final: 0.7888 (tt) REVERT: z 460 LYS cc_start: 0.8592 (mtpp) cc_final: 0.8347 (ttmm) REVERT: z 475 ASP cc_start: 0.7326 (m-30) cc_final: 0.6824 (m-30) REVERT: z 492 ASP cc_start: 0.7931 (t70) cc_final: 0.7580 (t0) REVERT: z 510 TYR cc_start: 0.8130 (t80) cc_final: 0.7754 (t80) REVERT: z 529 LEU cc_start: 0.8081 (OUTLIER) cc_final: 0.7704 (mt) outliers start: 378 outliers final: 237 residues processed: 2311 average time/residue: 0.6685 time to fit residues: 2553.7471 Evaluate side-chains 2246 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 271 poor density : 1975 time to evaluate : 5.827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 63 THR Chi-restraints excluded: chain A residue 76 GLN Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 264 ILE Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 337 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 417 ASN Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 496 SER Chi-restraints excluded: chain A residue 513 ILE Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 43 ASP Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 169 ASP Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 56 ILE Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 99 LEU Chi-restraints excluded: chain D residue 149 GLN Chi-restraints excluded: chain D residue 169 PHE Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 200 VAL Chi-restraints excluded: chain D residue 210 ILE Chi-restraints excluded: chain D residue 211 ASP Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain E residue 33 LYS Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 172 ASN Chi-restraints excluded: chain E residue 196 ASP Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 357 SER Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 405 THR Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 456 GLU Chi-restraints excluded: chain E residue 525 LEU Chi-restraints excluded: chain E residue 535 LYS Chi-restraints excluded: chain E residue 538 ILE Chi-restraints excluded: chain E residue 543 GLN Chi-restraints excluded: chain E residue 548 ILE Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 107 CYS Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 171 MET Chi-restraints excluded: chain G residue 254 LYS Chi-restraints excluded: chain G residue 269 TRP Chi-restraints excluded: chain G residue 293 THR Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 350 THR Chi-restraints excluded: chain G residue 366 SER Chi-restraints excluded: chain G residue 437 CYS Chi-restraints excluded: chain G residue 445 SER Chi-restraints excluded: chain G residue 499 GLN Chi-restraints excluded: chain G residue 559 ILE Chi-restraints excluded: chain G residue 587 VAL Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 246 VAL Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 285 VAL Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 459 PHE Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain H residue 496 VAL Chi-restraints excluded: chain Q residue 41 MET Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 180 GLU Chi-restraints excluded: chain Q residue 183 SER Chi-restraints excluded: chain Q residue 186 VAL Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 219 ASN Chi-restraints excluded: chain Q residue 221 THR Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 278 LYS Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 313 LEU Chi-restraints excluded: chain Q residue 320 VAL Chi-restraints excluded: chain Q residue 336 CYS Chi-restraints excluded: chain Q residue 341 LEU Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 369 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 469 LEU Chi-restraints excluded: chain Q residue 486 GLU Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Z residue 14 ARG Chi-restraints excluded: chain Z residue 19 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 48 ASP Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 146 ASP Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Z residue 221 HIS Chi-restraints excluded: chain Z residue 242 TYR Chi-restraints excluded: chain Z residue 248 ASN Chi-restraints excluded: chain Z residue 294 VAL Chi-restraints excluded: chain Z residue 296 ILE Chi-restraints excluded: chain Z residue 298 GLN Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 503 ILE Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 159 ILE Chi-restraints excluded: chain a residue 182 ASP Chi-restraints excluded: chain a residue 188 LYS Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 248 ASP Chi-restraints excluded: chain a residue 258 MET Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 262 ILE Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 370 GLU Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 439 THR Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 65 LYS Chi-restraints excluded: chain b residue 67 ILE Chi-restraints excluded: chain b residue 167 SER Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 202 LYS Chi-restraints excluded: chain b residue 226 ILE Chi-restraints excluded: chain b residue 254 SER Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 288 GLN Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 439 GLN Chi-restraints excluded: chain b residue 463 ILE Chi-restraints excluded: chain b residue 507 VAL Chi-restraints excluded: chain d residue 7 SER Chi-restraints excluded: chain d residue 55 ILE Chi-restraints excluded: chain d residue 77 MET Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 313 VAL Chi-restraints excluded: chain d residue 353 ILE Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 364 THR Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 479 ASN Chi-restraints excluded: chain e residue 83 ILE Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 274 CYS Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 372 ASP Chi-restraints excluded: chain e residue 373 LYS Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 402 LYS Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 427 LEU Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 512 VAL Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 52 MET Chi-restraints excluded: chain g residue 78 MET Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 179 VAL Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 445 SER Chi-restraints excluded: chain g residue 537 GLN Chi-restraints excluded: chain g residue 587 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 121 SER Chi-restraints excluded: chain h residue 220 PHE Chi-restraints excluded: chain h residue 255 ASP Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 346 LEU Chi-restraints excluded: chain h residue 355 MET Chi-restraints excluded: chain h residue 409 ILE Chi-restraints excluded: chain h residue 410 VAL 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 p residue 98 GLU Chi-restraints excluded: chain p residue 99 VAL Chi-restraints excluded: chain p residue 150 SER Chi-restraints excluded: chain p residue 184 SER Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain q residue 38 LEU Chi-restraints excluded: chain q residue 46 MET Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 91 GLN Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain q residue 118 ILE Chi-restraints excluded: chain q residue 152 ASP Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 259 THR Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 332 LEU Chi-restraints excluded: chain q residue 341 LEU Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 352 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 371 PHE Chi-restraints excluded: chain q residue 378 ILE Chi-restraints excluded: chain q residue 472 ASN Chi-restraints excluded: chain q residue 520 MET Chi-restraints excluded: chain z residue 85 GLU Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 346 GLN Chi-restraints excluded: chain z residue 358 THR Chi-restraints excluded: chain z residue 368 THR Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 529 LEU Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 862 random chunks: chunk 280 optimal weight: 5.9990 chunk 750 optimal weight: 8.9990 chunk 164 optimal weight: 3.9990 chunk 489 optimal weight: 7.9990 chunk 205 optimal weight: 0.8980 chunk 834 optimal weight: 3.9990 chunk 692 optimal weight: 4.9990 chunk 386 optimal weight: 0.8980 chunk 69 optimal weight: 8.9990 chunk 275 optimal weight: 4.9990 chunk 437 optimal weight: 5.9990 overall best weight: 2.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 88 GLN A 204 ASN A 261 GLN B 118 GLN D 251 ASN D 395 HIS D 461 ASN E 299 GLN E 337 GLN E 432 ASN ** G 567 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 298 GLN ** a 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 222 GLN ** b 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 251 ASN d 475 ASN e 197 HIS ** e 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 383 GLN g 9 ASN ** g 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 90 GLN ** h 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 232 GLN h 245 ASN h 472 HIS p 141 HIS ** z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 221 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7763 moved from start: 0.7824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.073 67820 Z= 0.390 Angle : 0.720 9.663 91537 Z= 0.358 Chirality : 0.047 0.234 10905 Planarity : 0.004 0.062 11720 Dihedral : 6.241 127.681 9374 Min Nonbonded Distance : 1.636 Molprobity Statistics. All-atom Clashscore : 13.08 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.72 % Favored : 95.21 % Rotamer: Outliers : 5.61 % Allowed : 21.66 % Favored : 72.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % 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: -0.68 (0.09), residues: 8643 helix: 0.45 (0.08), residues: 4251 sheet: -0.79 (0.16), residues: 1069 loop : -1.45 (0.10), residues: 3323 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP H 478 HIS 0.007 0.001 HIS G 237 PHE 0.024 0.002 PHE d 169 TYR 0.023 0.002 TYR A 500 ARG 0.008 0.001 ARG z 259 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2476 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 413 poor density : 2063 time to evaluate : 6.022 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 73 LEU cc_start: 0.8214 (mp) cc_final: 0.7836 (pp) REVERT: A 110 LYS cc_start: 0.8393 (tppp) cc_final: 0.8034 (ttmt) REVERT: A 138 ARG cc_start: 0.7499 (tmm-80) cc_final: 0.6613 (tpm170) REVERT: A 164 MET cc_start: 0.8196 (mmm) cc_final: 0.7675 (mmm) REVERT: A 197 LYS cc_start: 0.8404 (ttpt) cc_final: 0.8155 (mtpp) REVERT: A 207 LYS cc_start: 0.8509 (mmtp) cc_final: 0.8227 (mmtp) REVERT: A 211 LYS cc_start: 0.8209 (mtmt) cc_final: 0.7820 (mtpp) REVERT: A 230 SER cc_start: 0.8900 (t) cc_final: 0.8327 (p) REVERT: A 235 LYS cc_start: 0.8463 (mptt) cc_final: 0.8235 (mptt) REVERT: A 248 ASP cc_start: 0.7942 (m-30) cc_final: 0.7264 (t70) REVERT: A 252 GLN cc_start: 0.8077 (mt0) cc_final: 0.7436 (mp10) REVERT: A 253 LYS cc_start: 0.8545 (ttpp) cc_final: 0.8255 (ttpp) REVERT: A 276 ARG cc_start: 0.7962 (tpp-160) cc_final: 0.7722 (tpp-160) REVERT: A 300 LYS cc_start: 0.8386 (mppt) cc_final: 0.8018 (mmmt) REVERT: A 312 GLU cc_start: 0.7826 (pp20) cc_final: 0.7545 (tm-30) REVERT: A 322 LYS cc_start: 0.8377 (mtmm) cc_final: 0.8170 (mtmm) REVERT: A 359 ASP cc_start: 0.7776 (m-30) cc_final: 0.7526 (t0) REVERT: A 392 ASP cc_start: 0.7112 (p0) cc_final: 0.6591 (p0) REVERT: A 396 ASP cc_start: 0.7466 (m-30) cc_final: 0.6850 (m-30) REVERT: A 397 GLU cc_start: 0.7711 (tm-30) cc_final: 0.7367 (tm-30) REVERT: A 444 GLU cc_start: 0.7717 (mm-30) cc_final: 0.6753 (mm-30) REVERT: A 456 LEU cc_start: 0.8450 (mt) cc_final: 0.8180 (mt) REVERT: A 457 ILE cc_start: 0.8105 (tp) cc_final: 0.7885 (tp) REVERT: A 472 GLU cc_start: 0.6660 (tt0) cc_final: 0.6429 (tp30) REVERT: A 476 LYS cc_start: 0.8364 (mttt) cc_final: 0.7934 (mtpp) REVERT: A 493 LYS cc_start: 0.8283 (OUTLIER) cc_final: 0.7843 (tptp) REVERT: A 497 TYR cc_start: 0.8162 (m-80) cc_final: 0.7699 (m-80) REVERT: B 9 GLN cc_start: 0.8453 (mt0) cc_final: 0.8024 (mt0) REVERT: B 11 THR cc_start: 0.8432 (m) cc_final: 0.7668 (p) REVERT: B 27 ILE cc_start: 0.8184 (mt) cc_final: 0.7532 (mm) REVERT: B 31 ASP cc_start: 0.7421 (m-30) cc_final: 0.7041 (m-30) REVERT: B 43 ASP cc_start: 0.7570 (m-30) cc_final: 0.7283 (m-30) REVERT: B 59 ASP cc_start: 0.7243 (m-30) cc_final: 0.6895 (m-30) REVERT: B 86 ASP cc_start: 0.7799 (p0) cc_final: 0.7189 (p0) REVERT: B 101 GLU cc_start: 0.7114 (tp30) cc_final: 0.6584 (tp30) REVERT: B 107 GLU cc_start: 0.7533 (tt0) cc_final: 0.7200 (tt0) REVERT: B 111 ASP cc_start: 0.7622 (t0) cc_final: 0.7357 (t0) REVERT: B 175 GLU cc_start: 0.7147 (tp30) cc_final: 0.6922 (tp30) REVERT: B 187 SER cc_start: 0.8650 (t) cc_final: 0.8048 (p) REVERT: B 209 ASP cc_start: 0.7136 (p0) cc_final: 0.6466 (p0) REVERT: B 212 PHE cc_start: 0.7777 (t80) cc_final: 0.7315 (t80) REVERT: B 242 LYS cc_start: 0.8463 (mmtm) cc_final: 0.8003 (mmtt) REVERT: B 249 LYS cc_start: 0.8093 (mttt) cc_final: 0.7520 (mtpp) REVERT: B 295 GLU cc_start: 0.7654 (tp30) cc_final: 0.7439 (tp30) REVERT: B 312 GLU cc_start: 0.7956 (pt0) cc_final: 0.7553 (pt0) REVERT: B 379 GLU cc_start: 0.7668 (tp30) cc_final: 0.6868 (tp30) REVERT: B 431 GLU cc_start: 0.8090 (mt-10) cc_final: 0.7791 (mt-10) REVERT: B 439 GLN cc_start: 0.7303 (mm-40) cc_final: 0.6919 (mm-40) REVERT: B 473 ASP cc_start: 0.7789 (t0) cc_final: 0.7332 (t0) REVERT: B 518 ARG cc_start: 0.7812 (mtp85) cc_final: 0.7461 (ttm-80) REVERT: D 44 MET cc_start: 0.8441 (mmm) cc_final: 0.8210 (mmp) REVERT: D 123 SER cc_start: 0.8147 (m) cc_final: 0.7768 (t) REVERT: D 165 GLN cc_start: 0.7189 (tp40) cc_final: 0.6532 (tp40) REVERT: D 193 ASP cc_start: 0.7928 (t0) cc_final: 0.7539 (t0) REVERT: D 249 GLU cc_start: 0.7556 (tp30) cc_final: 0.7294 (tp30) REVERT: D 266 GLU cc_start: 0.7878 (mm-30) cc_final: 0.7607 (tp30) REVERT: D 298 ASN cc_start: 0.8390 (t0) cc_final: 0.8044 (t0) REVERT: D 319 GLU cc_start: 0.7951 (mm-30) cc_final: 0.7426 (mp0) REVERT: D 346 SER cc_start: 0.8888 (t) cc_final: 0.8259 (p) REVERT: D 351 GLU cc_start: 0.7376 (tt0) cc_final: 0.6627 (tp30) REVERT: D 359 LYS cc_start: 0.8367 (mmmt) cc_final: 0.8056 (mmmt) REVERT: D 385 MET cc_start: 0.7509 (mmm) cc_final: 0.7166 (mmm) REVERT: D 389 GLU cc_start: 0.7596 (tp30) cc_final: 0.7394 (pt0) REVERT: D 436 GLN cc_start: 0.7719 (mt0) cc_final: 0.7457 (mt0) REVERT: D 456 GLU cc_start: 0.7957 (tp30) cc_final: 0.7748 (mm-30) REVERT: D 461 ASN cc_start: 0.8555 (t0) cc_final: 0.8295 (t0) REVERT: D 477 GLU cc_start: 0.7748 (mm-30) cc_final: 0.6736 (tp30) REVERT: E 39 LYS cc_start: 0.8457 (mttm) cc_final: 0.8116 (mtmm) REVERT: E 45 GLU cc_start: 0.7472 (mt-10) cc_final: 0.7139 (mp0) REVERT: E 99 GLU cc_start: 0.7281 (mm-30) cc_final: 0.6923 (mm-30) REVERT: E 102 LYS cc_start: 0.7712 (mttt) cc_final: 0.7509 (mtmt) REVERT: E 112 ASP cc_start: 0.7832 (t70) cc_final: 0.7538 (t0) REVERT: E 127 SER cc_start: 0.8286 (m) cc_final: 0.7674 (t) REVERT: E 131 ASP cc_start: 0.7684 (m-30) cc_final: 0.7372 (m-30) REVERT: E 155 LYS cc_start: 0.7786 (mtmm) cc_final: 0.7490 (mtpp) REVERT: E 206 GLU cc_start: 0.7162 (mm-30) cc_final: 0.6958 (mm-30) REVERT: E 277 GLU cc_start: 0.8472 (OUTLIER) cc_final: 0.7881 (mp0) REVERT: E 282 LYS cc_start: 0.8860 (tppt) cc_final: 0.8262 (mmmm) REVERT: E 284 LYS cc_start: 0.8446 (ptmt) cc_final: 0.8160 (ptmt) REVERT: E 286 LYS cc_start: 0.8139 (mmmt) cc_final: 0.7752 (mmmt) REVERT: E 290 SER cc_start: 0.8795 (m) cc_final: 0.8465 (t) REVERT: E 294 GLU cc_start: 0.7495 (tm-30) cc_final: 0.7174 (tm-30) REVERT: E 304 ASP cc_start: 0.8031 (m-30) cc_final: 0.7741 (t0) REVERT: E 328 ASP cc_start: 0.8045 (p0) cc_final: 0.7536 (p0) REVERT: E 336 LEU cc_start: 0.8123 (tp) cc_final: 0.7880 (tt) REVERT: E 367 GLN cc_start: 0.8039 (mp10) cc_final: 0.7668 (mp10) REVERT: E 391 ARG cc_start: 0.7892 (tpp80) cc_final: 0.7561 (mmt-90) REVERT: E 420 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6896 (mt-10) REVERT: E 425 ASP cc_start: 0.7380 (m-30) cc_final: 0.7067 (m-30) REVERT: E 465 ASP cc_start: 0.7858 (p0) cc_final: 0.7432 (p0) REVERT: E 490 ASP cc_start: 0.7424 (p0) cc_final: 0.7190 (p0) REVERT: E 514 CYS cc_start: 0.8249 (m) cc_final: 0.8021 (m) REVERT: E 522 MET cc_start: 0.8188 (mmt) cc_final: 0.7892 (mmt) REVERT: G 8 MET cc_start: 0.7750 (pmm) cc_final: 0.7026 (ptt) REVERT: G 33 ASP cc_start: 0.8192 (t70) cc_final: 0.7952 (t0) REVERT: G 67 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7452 (mp0) REVERT: G 78 MET cc_start: 0.8237 (mmm) cc_final: 0.7819 (mmt) REVERT: G 80 GLU cc_start: 0.7758 (mm-30) cc_final: 0.7532 (mm-30) REVERT: G 86 ASP cc_start: 0.8187 (t0) cc_final: 0.7763 (t0) REVERT: G 87 GLU cc_start: 0.7026 (mp0) cc_final: 0.6570 (mp0) REVERT: G 102 GLU cc_start: 0.7486 (tp30) cc_final: 0.7085 (tp30) REVERT: G 151 MET cc_start: 0.7831 (tpp) cc_final: 0.7379 (tpp) REVERT: G 153 LYS cc_start: 0.8747 (ptmt) cc_final: 0.8453 (mtpp) REVERT: G 182 VAL cc_start: 0.8779 (t) cc_final: 0.8341 (m) REVERT: G 184 LYS cc_start: 0.6495 (tmtt) cc_final: 0.6107 (tmtt) REVERT: G 251 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7184 (mp0) REVERT: G 269 TRP cc_start: 0.8302 (OUTLIER) cc_final: 0.6324 (t60) REVERT: G 293 THR cc_start: 0.8923 (OUTLIER) cc_final: 0.8596 (m) REVERT: G 298 GLU cc_start: 0.7566 (tt0) cc_final: 0.7079 (tt0) REVERT: G 322 LYS cc_start: 0.8121 (pptt) cc_final: 0.7662 (pttm) REVERT: G 489 GLU cc_start: 0.7844 (tm-30) cc_final: 0.7642 (tm-30) REVERT: G 507 ASP cc_start: 0.7338 (m-30) cc_final: 0.7138 (m-30) REVERT: G 510 GLU cc_start: 0.7662 (pt0) cc_final: 0.7327 (tt0) REVERT: G 548 LYS cc_start: 0.8634 (mttt) cc_final: 0.8251 (mttt) REVERT: G 550 LYS cc_start: 0.8116 (mmtm) cc_final: 0.7795 (ptpp) REVERT: G 552 VAL cc_start: 0.8612 (p) cc_final: 0.8270 (m) REVERT: G 584 ASP cc_start: 0.7580 (t70) cc_final: 0.7034 (t70) REVERT: G 588 SER cc_start: 0.8724 (p) cc_final: 0.8392 (p) REVERT: H 38 GLU cc_start: 0.7628 (tp30) cc_final: 0.7411 (tp30) REVERT: H 63 SER cc_start: 0.8335 (t) cc_final: 0.8062 (p) REVERT: H 64 ASN cc_start: 0.8026 (p0) cc_final: 0.7760 (p0) REVERT: H 72 LEU cc_start: 0.8473 (mt) cc_final: 0.8199 (mm) REVERT: H 91 ASP cc_start: 0.8154 (t70) cc_final: 0.7822 (t0) REVERT: H 93 GLU cc_start: 0.7309 (mm-30) cc_final: 0.6915 (tm-30) REVERT: H 107 GLU cc_start: 0.7594 (tp30) cc_final: 0.7122 (tp30) REVERT: H 111 GLU cc_start: 0.8229 (tp30) cc_final: 0.7949 (mm-30) REVERT: H 121 SER cc_start: 0.8685 (t) cc_final: 0.8450 (p) REVERT: H 159 GLU cc_start: 0.3719 (mp0) cc_final: 0.1310 (pt0) REVERT: H 170 LEU cc_start: 0.8808 (mm) cc_final: 0.8476 (tp) REVERT: H 197 LYS cc_start: 0.8010 (mttt) cc_final: 0.7621 (mttt) REVERT: H 235 LYS cc_start: 0.8628 (tttt) cc_final: 0.7871 (mttp) REVERT: H 258 GLU cc_start: 0.5667 (mt-10) cc_final: 0.5349 (mt-10) REVERT: H 283 ARG cc_start: 0.8266 (tpp80) cc_final: 0.7981 (tpp-160) REVERT: H 322 ASP cc_start: 0.8485 (t0) cc_final: 0.8223 (t0) REVERT: H 323 MET cc_start: 0.8339 (tpp) cc_final: 0.8134 (tpp) REVERT: H 373 THR cc_start: 0.8787 (OUTLIER) cc_final: 0.8584 (t) REVERT: H 398 MET cc_start: 0.7859 (mmm) cc_final: 0.7653 (mmm) REVERT: H 447 GLU cc_start: 0.8317 (pp20) cc_final: 0.7357 (pp20) REVERT: H 451 ARG cc_start: 0.8625 (tpp80) cc_final: 0.7820 (ttm-80) REVERT: H 482 VAL cc_start: 0.8529 (t) cc_final: 0.8115 (m) REVERT: H 486 GLU cc_start: 0.7319 (tp30) cc_final: 0.6914 (tp30) REVERT: H 487 ASN cc_start: 0.7206 (t0) cc_final: 0.6870 (t0) REVERT: H 525 THR cc_start: 0.8622 (m) cc_final: 0.8104 (p) REVERT: Q 27 GLN cc_start: 0.7658 (tm-30) cc_final: 0.6942 (tm-30) REVERT: Q 36 ARG cc_start: 0.7782 (mtm-85) cc_final: 0.7566 (mtm-85) REVERT: Q 37 GLU cc_start: 0.7992 (tp30) cc_final: 0.7472 (tp30) REVERT: Q 46 MET cc_start: 0.8403 (OUTLIER) cc_final: 0.8123 (ttt) REVERT: Q 77 ILE cc_start: 0.8636 (mm) cc_final: 0.8434 (mp) REVERT: Q 87 MET cc_start: 0.7919 (mtp) cc_final: 0.7674 (mtt) REVERT: Q 90 GLU cc_start: 0.8006 (tp30) cc_final: 0.7408 (tp30) REVERT: Q 92 GLN cc_start: 0.8592 (mm-40) cc_final: 0.8316 (tp40) REVERT: Q 116 LYS cc_start: 0.8512 (tmtt) cc_final: 0.8191 (tmtt) REVERT: Q 120 MET cc_start: 0.7737 (ttm) cc_final: 0.7480 (ttm) REVERT: Q 159 LEU cc_start: 0.7770 (OUTLIER) cc_final: 0.7562 (mt) REVERT: Q 167 ILE cc_start: 0.8112 (pt) cc_final: 0.7875 (mt) REVERT: Q 169 SER cc_start: 0.9121 (m) cc_final: 0.8849 (p) REVERT: Q 176 ASP cc_start: 0.7610 (OUTLIER) cc_final: 0.7362 (p0) REVERT: Q 269 ASN cc_start: 0.8929 (p0) cc_final: 0.8491 (p0) REVERT: Q 293 ASP cc_start: 0.7372 (m-30) cc_final: 0.7039 (m-30) REVERT: Q 313 LEU cc_start: 0.8140 (OUTLIER) cc_final: 0.7818 (mp) REVERT: Q 314 ASN cc_start: 0.8520 (p0) cc_final: 0.8313 (p0) REVERT: Q 321 LEU cc_start: 0.8479 (OUTLIER) cc_final: 0.8190 (tp) REVERT: Q 328 GLU cc_start: 0.7859 (tp30) cc_final: 0.7412 (tp30) REVERT: Q 339 THR cc_start: 0.8647 (OUTLIER) cc_final: 0.8131 (p) REVERT: Q 361 MET cc_start: 0.8425 (pmm) cc_final: 0.7909 (ptp) REVERT: Q 402 ASP cc_start: 0.7498 (m-30) cc_final: 0.7272 (m-30) REVERT: Q 427 GLU cc_start: 0.7825 (mp0) cc_final: 0.7495 (mm-30) REVERT: Q 450 LYS cc_start: 0.8028 (mmtm) cc_final: 0.7635 (mptt) REVERT: Q 469 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8579 (pt) REVERT: Q 473 GLU cc_start: 0.7666 (mp0) cc_final: 0.7227 (mp0) REVERT: Q 533 GLU cc_start: 0.7684 (mm-30) cc_final: 0.7188 (tp30) REVERT: Z 16 ASP cc_start: 0.7413 (m-30) cc_final: 0.7197 (m-30) REVERT: Z 84 ASP cc_start: 0.8411 (t70) cc_final: 0.8188 (t0) REVERT: Z 120 ASP cc_start: 0.7596 (t0) cc_final: 0.7252 (t0) REVERT: Z 123 GLU cc_start: 0.7514 (mm-30) cc_final: 0.6948 (mm-30) REVERT: Z 127 LYS cc_start: 0.8776 (mmmm) cc_final: 0.8444 (mttm) REVERT: Z 128 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7545 (mt-10) REVERT: Z 131 LYS cc_start: 0.8264 (mttt) cc_final: 0.8027 (mtpp) REVERT: Z 135 GLU cc_start: 0.7414 (mt-10) cc_final: 0.7061 (mp0) REVERT: Z 163 ASP cc_start: 0.7426 (p0) cc_final: 0.6766 (p0) REVERT: Z 185 GLN cc_start: 0.8325 (tm-30) cc_final: 0.8030 (tm-30) REVERT: Z 206 ASP cc_start: 0.8041 (m-30) cc_final: 0.7738 (m-30) REVERT: Z 216 ASP cc_start: 0.7906 (t0) cc_final: 0.7669 (t0) REVERT: Z 223 ASP cc_start: 0.7905 (p0) cc_final: 0.7693 (t0) REVERT: Z 232 TYR cc_start: 0.8091 (m-10) cc_final: 0.7805 (m-80) REVERT: Z 321 LYS cc_start: 0.8976 (mttp) cc_final: 0.8258 (mmtt) REVERT: Z 361 GLU cc_start: 0.6981 (pp20) cc_final: 0.6540 (pp20) REVERT: Z 362 GLU cc_start: 0.6543 (mm-30) cc_final: 0.5798 (mm-30) REVERT: Z 425 TYR cc_start: 0.8272 (t80) cc_final: 0.7745 (t80) REVERT: Z 431 MET cc_start: 0.8178 (tpt) cc_final: 0.7737 (mmm) REVERT: Z 439 LYS cc_start: 0.8790 (mmmt) cc_final: 0.8311 (mmmm) REVERT: Z 441 LYS cc_start: 0.8390 (mmmt) cc_final: 0.8084 (mmtt) REVERT: Z 465 ASP cc_start: 0.8040 (t0) cc_final: 0.7709 (t0) REVERT: Z 468 ASP cc_start: 0.7845 (m-30) cc_final: 0.7327 (m-30) REVERT: Z 492 ASP cc_start: 0.7992 (t70) cc_final: 0.7700 (t0) REVERT: Z 500 ASP cc_start: 0.8021 (m-30) cc_final: 0.7750 (m-30) REVERT: Z 532 GLU cc_start: 0.7481 (tt0) cc_final: 0.6960 (tm-30) REVERT: a 85 GLU cc_start: 0.7462 (mt-10) cc_final: 0.7165 (mt-10) REVERT: a 88 GLN cc_start: 0.8199 (mm110) cc_final: 0.7998 (mm-40) REVERT: a 107 GLU cc_start: 0.7577 (tp30) cc_final: 0.7171 (tp30) REVERT: a 114 GLU cc_start: 0.7757 (OUTLIER) cc_final: 0.7199 (mp0) REVERT: a 142 GLU cc_start: 0.6298 (tm-30) cc_final: 0.4895 (tm-30) REVERT: a 195 GLU cc_start: 0.6751 (tm-30) cc_final: 0.6471 (tm-30) REVERT: a 231 GLN cc_start: 0.8141 (mp10) cc_final: 0.7839 (mp10) REVERT: a 266 ASP cc_start: 0.7927 (t0) cc_final: 0.7530 (t0) REVERT: a 271 GLU cc_start: 0.7564 (tt0) cc_final: 0.7336 (tt0) REVERT: a 294 GLN cc_start: 0.8517 (OUTLIER) cc_final: 0.6879 (mp10) REVERT: a 360 GLU cc_start: 0.7523 (tm-30) cc_final: 0.6889 (tm-30) REVERT: a 396 ASP cc_start: 0.7623 (m-30) cc_final: 0.7168 (m-30) REVERT: a 397 GLU cc_start: 0.7078 (tp30) cc_final: 0.6132 (tp30) REVERT: a 472 GLU cc_start: 0.7375 (mt-10) cc_final: 0.7105 (mt-10) REVERT: a 476 LYS cc_start: 0.7748 (mtmt) cc_final: 0.7361 (mmmm) REVERT: a 479 SER cc_start: 0.8840 (t) cc_final: 0.8275 (p) REVERT: a 503 ASP cc_start: 0.7527 (t0) cc_final: 0.7043 (t0) REVERT: a 519 GLU cc_start: 0.7319 (tt0) cc_final: 0.6778 (tt0) REVERT: a 542 ASP cc_start: 0.7923 (t0) cc_final: 0.7352 (t0) REVERT: b 66 SER cc_start: 0.8615 (m) cc_final: 0.8139 (p) REVERT: b 79 ASN cc_start: 0.7795 (t0) cc_final: 0.7452 (t0) REVERT: b 90 ASP cc_start: 0.6997 (t70) cc_final: 0.6709 (t70) REVERT: b 112 GLN cc_start: 0.7853 (tp-100) cc_final: 0.7346 (tp-100) REVERT: b 152 ASP cc_start: 0.7906 (t70) cc_final: 0.7407 (t70) REVERT: b 167 SER cc_start: 0.8424 (p) cc_final: 0.8165 (t) REVERT: b 170 LYS cc_start: 0.8375 (pttm) cc_final: 0.8160 (ptmt) REVERT: b 175 GLU cc_start: 0.6807 (tp30) cc_final: 0.6567 (tp30) REVERT: b 185 LYS cc_start: 0.9068 (mmmm) cc_final: 0.8754 (mmmm) REVERT: b 202 LYS cc_start: 0.8490 (OUTLIER) cc_final: 0.8167 (ptpp) REVERT: b 205 ASP cc_start: 0.8155 (t0) cc_final: 0.7696 (t0) REVERT: b 217 LYS cc_start: 0.8793 (ptmm) cc_final: 0.8543 (ptpp) REVERT: b 227 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8234 (mt-10) REVERT: b 251 LYS cc_start: 0.8384 (tppt) cc_final: 0.8155 (tppt) REVERT: b 289 LEU cc_start: 0.8585 (tp) cc_final: 0.8253 (tp) REVERT: b 315 GLU cc_start: 0.7634 (tp30) cc_final: 0.7092 (tp30) REVERT: b 324 GLU cc_start: 0.8127 (pt0) cc_final: 0.7802 (pm20) REVERT: b 379 GLU cc_start: 0.7613 (tp30) cc_final: 0.7261 (tp30) REVERT: b 416 ASP cc_start: 0.8042 (m-30) cc_final: 0.7702 (m-30) REVERT: b 418 GLU cc_start: 0.7396 (mm-30) cc_final: 0.7057 (mm-30) REVERT: b 439 GLN cc_start: 0.8571 (OUTLIER) cc_final: 0.8020 (mm-40) REVERT: b 451 ASP cc_start: 0.7820 (t0) cc_final: 0.7605 (t0) REVERT: b 489 GLU cc_start: 0.7871 (mt-10) cc_final: 0.7628 (pt0) REVERT: d 36 ARG cc_start: 0.7994 (tmm160) cc_final: 0.7756 (ttp80) REVERT: d 58 SER cc_start: 0.8157 (t) cc_final: 0.7761 (p) REVERT: d 129 LYS cc_start: 0.8115 (tttt) cc_final: 0.7818 (ttmm) REVERT: d 146 ASP cc_start: 0.7451 (t0) cc_final: 0.6978 (p0) REVERT: d 189 VAL cc_start: 0.8762 (t) cc_final: 0.8537 (p) REVERT: d 208 GLU cc_start: 0.7371 (mm-30) cc_final: 0.7021 (mm-30) REVERT: d 245 LYS cc_start: 0.8750 (pptt) cc_final: 0.8385 (pptt) REVERT: d 260 MET cc_start: 0.8676 (mmm) cc_final: 0.8358 (mmm) REVERT: d 262 LYS cc_start: 0.7749 (mttt) cc_final: 0.7519 (mtpp) REVERT: d 267 GLU cc_start: 0.8136 (tp30) cc_final: 0.7908 (tp30) REVERT: d 295 ASP cc_start: 0.7053 (t0) cc_final: 0.6594 (t0) REVERT: d 317 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7711 (mm-30) REVERT: d 362 ARG cc_start: 0.8210 (OUTLIER) cc_final: 0.7221 (ttm110) REVERT: d 430 ARG cc_start: 0.8001 (ptp-110) cc_final: 0.7759 (ptp90) REVERT: d 497 ILE cc_start: 0.8162 (mm) cc_final: 0.7928 (mt) REVERT: d 522 ASP cc_start: 0.7285 (p0) cc_final: 0.6877 (p0) REVERT: e 39 LYS cc_start: 0.8414 (mttt) cc_final: 0.7989 (ptpt) REVERT: e 48 LYS cc_start: 0.8562 (tttm) cc_final: 0.8240 (ttmt) REVERT: e 80 GLU cc_start: 0.7735 (tt0) cc_final: 0.7470 (tt0) REVERT: e 86 ASP cc_start: 0.7578 (m-30) cc_final: 0.7326 (m-30) REVERT: e 109 LYS cc_start: 0.8432 (tppp) cc_final: 0.8144 (tppp) REVERT: e 151 ASP cc_start: 0.7482 (m-30) cc_final: 0.7064 (m-30) REVERT: e 155 LYS cc_start: 0.8008 (mttt) cc_final: 0.7631 (mtmm) REVERT: e 159 SER cc_start: 0.8436 (m) cc_final: 0.8038 (p) REVERT: e 162 GLU cc_start: 0.7823 (tp30) cc_final: 0.7283 (tp30) REVERT: e 178 ASP cc_start: 0.7329 (m-30) cc_final: 0.6738 (t70) REVERT: e 179 PHE cc_start: 0.8339 (OUTLIER) cc_final: 0.7562 (t80) REVERT: e 236 ASP cc_start: 0.7490 (m-30) cc_final: 0.7155 (m-30) REVERT: e 284 LYS cc_start: 0.8661 (ptmm) cc_final: 0.8091 (ptpp) REVERT: e 308 GLU cc_start: 0.7671 (tt0) cc_final: 0.7362 (tt0) REVERT: e 311 ASP cc_start: 0.7577 (m-30) cc_final: 0.6834 (m-30) REVERT: e 345 TRP cc_start: 0.8999 (m100) cc_final: 0.8749 (m100) REVERT: e 361 ARG cc_start: 0.8138 (ptp-110) cc_final: 0.7918 (mtp85) REVERT: e 373 LYS cc_start: 0.8833 (OUTLIER) cc_final: 0.8564 (mtmm) REVERT: e 381 TYR cc_start: 0.8550 (p90) cc_final: 0.8345 (p90) REVERT: e 384 GLU cc_start: 0.8421 (mm-30) cc_final: 0.7794 (mm-30) REVERT: e 413 LYS cc_start: 0.7982 (tttm) cc_final: 0.7716 (tttm) REVERT: e 425 ASP cc_start: 0.8091 (t70) cc_final: 0.7559 (t0) REVERT: e 437 SER cc_start: 0.8416 (p) cc_final: 0.8046 (t) REVERT: e 457 GLU cc_start: 0.7720 (mm-30) cc_final: 0.7232 (mm-30) REVERT: e 522 MET cc_start: 0.8506 (mmt) cc_final: 0.8165 (mmt) REVERT: e 551 ILE cc_start: 0.8441 (mm) cc_final: 0.7948 (mt) REVERT: g 8 MET cc_start: 0.8097 (mmm) cc_final: 0.7751 (mtp) REVERT: g 9 ASN cc_start: 0.7786 (m-40) cc_final: 0.7308 (m110) REVERT: g 29 LYS cc_start: 0.8527 (mtpp) cc_final: 0.8250 (mtpp) REVERT: g 42 LYS cc_start: 0.9262 (mtpt) cc_final: 0.8995 (mttm) REVERT: g 44 MET cc_start: 0.8873 (mmm) cc_final: 0.8248 (mmt) REVERT: g 52 MET cc_start: 0.8233 (OUTLIER) cc_final: 0.8021 (ptp) REVERT: g 78 MET cc_start: 0.7710 (OUTLIER) cc_final: 0.7259 (mpp) REVERT: g 102 GLU cc_start: 0.7914 (tp30) cc_final: 0.6456 (tp30) REVERT: g 106 GLN cc_start: 0.8236 (tp40) cc_final: 0.7793 (tp40) REVERT: g 115 ASN cc_start: 0.8690 (t0) cc_final: 0.8300 (t0) REVERT: g 171 MET cc_start: 0.8006 (mmt) cc_final: 0.7716 (mmt) REVERT: g 173 GLU cc_start: 0.7607 (mm-30) cc_final: 0.7247 (mm-30) REVERT: g 205 ARG cc_start: 0.7992 (tpt90) cc_final: 0.7578 (tpt170) REVERT: g 207 GLU cc_start: 0.7706 (tp30) cc_final: 0.7219 (tp30) REVERT: g 237 HIS cc_start: 0.7856 (OUTLIER) cc_final: 0.7249 (m-70) REVERT: g 247 ASP cc_start: 0.8161 (m-30) cc_final: 0.7627 (m-30) REVERT: g 278 GLU cc_start: 0.8106 (tt0) cc_final: 0.7574 (tp30) REVERT: g 314 CYS cc_start: 0.7433 (m) cc_final: 0.7061 (m) REVERT: g 321 LYS cc_start: 0.8164 (mmmt) cc_final: 0.7835 (mmtp) REVERT: g 330 ARG cc_start: 0.8200 (mmp80) cc_final: 0.7846 (mmt90) REVERT: g 362 ASP cc_start: 0.5437 (OUTLIER) cc_final: 0.5140 (m-30) REVERT: g 451 GLU cc_start: 0.7297 (tp30) cc_final: 0.6431 (tp30) REVERT: g 486 LYS cc_start: 0.8515 (tppp) cc_final: 0.8253 (tppp) REVERT: g 499 GLN cc_start: 0.8831 (pp30) cc_final: 0.8500 (pp30) REVERT: g 529 SER cc_start: 0.8679 (m) cc_final: 0.8438 (p) REVERT: g 530 GLN cc_start: 0.8633 (pt0) cc_final: 0.8307 (pt0) REVERT: g 532 ARG cc_start: 0.8354 (mtt-85) cc_final: 0.8123 (mtp85) REVERT: g 537 GLN cc_start: 0.7736 (OUTLIER) cc_final: 0.7193 (mt0) REVERT: g 559 ILE cc_start: 0.8914 (mm) cc_final: 0.8667 (mt) REVERT: h 50 ASP cc_start: 0.7742 (m-30) cc_final: 0.7444 (m-30) REVERT: h 59 LYS cc_start: 0.8648 (mmmm) cc_final: 0.8083 (mmmm) REVERT: h 71 LYS cc_start: 0.8722 (ttmm) cc_final: 0.8517 (ttmm) REVERT: h 85 ASP cc_start: 0.7974 (m-30) cc_final: 0.7516 (t0) REVERT: h 161 CYS cc_start: 0.8822 (t) cc_final: 0.8564 (t) REVERT: h 197 LYS cc_start: 0.8639 (mtpt) cc_final: 0.8378 (mtpt) REVERT: h 222 LYS cc_start: 0.8811 (tttt) cc_final: 0.8505 (tttm) REVERT: h 224 PHE cc_start: 0.8860 (t80) cc_final: 0.8260 (t80) REVERT: h 225 SER cc_start: 0.8401 (t) cc_final: 0.8167 (p) REVERT: h 255 ASP cc_start: 0.4383 (OUTLIER) cc_final: 0.1556 (p0) REVERT: h 327 ILE cc_start: 0.8304 (mm) cc_final: 0.7963 (mm) REVERT: h 354 GLU cc_start: 0.7140 (tt0) cc_final: 0.6910 (tt0) REVERT: h 355 MET cc_start: 0.7642 (OUTLIER) cc_final: 0.7266 (ptp) REVERT: h 356 GLN cc_start: 0.8441 (pt0) cc_final: 0.8046 (tt0) REVERT: h 360 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7320 (mm-30) REVERT: h 444 LYS cc_start: 0.8365 (tppt) cc_final: 0.8144 (tppt) REVERT: h 466 ASN cc_start: 0.8265 (m-40) cc_final: 0.7965 (m110) REVERT: h 473 SER cc_start: 0.8627 (m) cc_final: 0.8392 (p) REVERT: h 477 LYS cc_start: 0.7196 (tptt) cc_final: 0.6898 (mtmm) REVERT: h 498 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7290 (mt-10) REVERT: p 56 LEU cc_start: 0.7530 (mp) cc_final: 0.7077 (mp) REVERT: p 57 GLU cc_start: 0.6464 (mp0) cc_final: 0.5815 (mm-30) REVERT: p 61 LEU cc_start: 0.7708 (tp) cc_final: 0.7428 (pp) REVERT: p 79 TYR cc_start: 0.7104 (t80) cc_final: 0.6025 (t80) REVERT: p 83 ARG cc_start: 0.6670 (mpt-90) cc_final: 0.5705 (mpt-90) REVERT: p 93 ARG cc_start: 0.8069 (mtp180) cc_final: 0.7174 (mmt-90) REVERT: p 104 LYS cc_start: 0.9171 (tptt) cc_final: 0.8969 (tptm) REVERT: p 159 SER cc_start: 0.8541 (t) cc_final: 0.7983 (p) REVERT: p 171 GLU cc_start: 0.7789 (tt0) cc_final: 0.7407 (tt0) REVERT: p 179 GLU cc_start: 0.6924 (tm-30) cc_final: 0.6714 (tm-30) REVERT: p 196 GLU cc_start: 0.6986 (tm-30) cc_final: 0.6559 (tm-30) REVERT: p 231 ASP cc_start: 0.7814 (t0) cc_final: 0.7422 (t0) REVERT: p 237 ASN cc_start: 0.7617 (m-40) cc_final: 0.7302 (m-40) REVERT: q 2 SER cc_start: 0.8799 (p) cc_final: 0.8521 (t) REVERT: q 7 GLN cc_start: 0.8194 (tt0) cc_final: 0.7651 (pp30) REVERT: q 37 GLU cc_start: 0.6992 (tp30) cc_final: 0.6536 (tp30) REVERT: q 41 MET cc_start: 0.7526 (mtp) cc_final: 0.7262 (ttm) REVERT: q 46 MET cc_start: 0.8290 (OUTLIER) cc_final: 0.7699 (tpt) REVERT: q 67 ASP cc_start: 0.7796 (m-30) cc_final: 0.7404 (m-30) REVERT: q 154 ASN cc_start: 0.8805 (t0) cc_final: 0.8580 (t0) REVERT: q 158 GLU cc_start: 0.7586 (tp30) cc_final: 0.7174 (tp30) REVERT: q 162 MET cc_start: 0.6716 (tmm) cc_final: 0.6262 (tmm) REVERT: q 180 GLU cc_start: 0.7228 (tp30) cc_final: 0.6802 (mm-30) REVERT: q 184 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7162 (mm-30) REVERT: q 201 TYR cc_start: 0.5819 (t80) cc_final: 0.5600 (t80) REVERT: q 235 HIS cc_start: 0.5857 (p90) cc_final: 0.5573 (p90) REVERT: q 252 CYS cc_start: 0.8884 (p) cc_final: 0.8481 (p) REVERT: q 260 GLU cc_start: 0.7589 (tp30) cc_final: 0.7378 (tp30) REVERT: q 326 LYS cc_start: 0.8111 (tppt) cc_final: 0.7746 (tppt) REVERT: q 335 VAL cc_start: 0.7794 (t) cc_final: 0.7552 (t) REVERT: q 343 ARG cc_start: 0.7521 (mmm-85) cc_final: 0.7013 (mmm-85) REVERT: q 457 GLU cc_start: 0.7600 (tp30) cc_final: 0.7300 (tp30) REVERT: q 458 VAL cc_start: 0.7415 (OUTLIER) cc_final: 0.7128 (p) REVERT: q 473 GLU cc_start: 0.8012 (mm-30) cc_final: 0.7759 (mm-30) REVERT: q 514 GLU cc_start: 0.8374 (tp30) cc_final: 0.8052 (tp30) REVERT: q 520 MET cc_start: 0.8641 (OUTLIER) cc_final: 0.8406 (mmp) REVERT: q 548 LYS cc_start: 0.8721 (tppp) cc_final: 0.8373 (tppp) REVERT: z 9 LYS cc_start: 0.9055 (mtpt) cc_final: 0.8784 (mtmm) REVERT: z 27 GLU cc_start: 0.7318 (mt-10) cc_final: 0.6914 (mt-10) REVERT: z 87 THR cc_start: 0.8660 (m) cc_final: 0.8355 (p) REVERT: z 120 ASP cc_start: 0.7560 (t0) cc_final: 0.7168 (t0) REVERT: z 168 GLU cc_start: 0.7773 (mm-30) cc_final: 0.7546 (mm-30) REVERT: z 198 GLN cc_start: 0.7928 (mm110) cc_final: 0.7700 (mm110) REVERT: z 216 ASP cc_start: 0.7622 (t0) cc_final: 0.7357 (t0) REVERT: z 217 HIS cc_start: 0.7405 (OUTLIER) cc_final: 0.6172 (m-70) REVERT: z 224 MET cc_start: 0.9228 (mtm) cc_final: 0.8987 (mtm) REVERT: z 246 GLU cc_start: 0.7929 (tp30) cc_final: 0.7521 (tp30) REVERT: z 258 GLN cc_start: 0.7952 (mt0) cc_final: 0.7670 (tt0) REVERT: z 271 ASP cc_start: 0.7769 (m-30) cc_final: 0.7239 (m-30) REVERT: z 279 ASP cc_start: 0.7950 (t0) cc_final: 0.7659 (t0) REVERT: z 299 LYS cc_start: 0.8463 (mttt) cc_final: 0.7996 (mttt) REVERT: z 363 LYS cc_start: 0.8223 (mtmm) cc_final: 0.7699 (mtpp) REVERT: z 412 ILE cc_start: 0.8417 (mp) cc_final: 0.7888 (tt) REVERT: z 449 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7541 (mm-30) REVERT: z 460 LYS cc_start: 0.8494 (mtpp) cc_final: 0.8250 (ttmm) REVERT: z 475 ASP cc_start: 0.7446 (m-30) cc_final: 0.6920 (m-30) REVERT: z 482 ASP cc_start: 0.6746 (p0) cc_final: 0.6418 (t0) REVERT: z 492 ASP cc_start: 0.7960 (t70) cc_final: 0.7600 (t0) REVERT: z 510 TYR cc_start: 0.8208 (t80) cc_final: 0.7556 (t80) outliers start: 413 outliers final: 283 residues processed: 2318 average time/residue: 0.6763 time to fit residues: 2603.9279 Evaluate side-chains 2281 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 1968 time to evaluate : 5.765 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 23 ASP Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 63 THR Chi-restraints excluded: chain A residue 85 GLU Chi-restraints excluded: chain A residue 88 GLN Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 264 ILE Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 337 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 417 ASN Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 496 SER Chi-restraints excluded: chain A residue 513 ILE Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 169 ASP Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 226 ILE Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 56 ILE Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 169 PHE Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 200 VAL Chi-restraints excluded: chain D residue 211 ASP Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 251 ASN Chi-restraints excluded: chain D residue 262 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 360 ILE Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain D residue 421 ILE Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain E residue 33 LYS Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 172 ASN Chi-restraints excluded: chain E residue 203 MET Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 357 SER Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 401 THR Chi-restraints excluded: chain E residue 405 THR Chi-restraints excluded: chain E residue 432 ASN Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 456 GLU Chi-restraints excluded: chain E residue 487 SER Chi-restraints excluded: chain E residue 525 LEU Chi-restraints excluded: chain E residue 528 VAL Chi-restraints excluded: chain E residue 535 LYS Chi-restraints excluded: chain E residue 538 ILE Chi-restraints excluded: chain E residue 543 GLN Chi-restraints excluded: chain E residue 548 ILE Chi-restraints excluded: chain E residue 556 ILE Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 107 CYS Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 171 MET Chi-restraints excluded: chain G residue 198 ILE Chi-restraints excluded: chain G residue 254 LYS Chi-restraints excluded: chain G residue 269 TRP Chi-restraints excluded: chain G residue 293 THR Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 350 THR Chi-restraints excluded: chain G residue 366 SER Chi-restraints excluded: chain G residue 440 MET Chi-restraints excluded: chain G residue 445 SER Chi-restraints excluded: chain G residue 451 GLU Chi-restraints excluded: chain G residue 456 LEU Chi-restraints excluded: chain G residue 462 VAL Chi-restraints excluded: chain G residue 559 ILE Chi-restraints excluded: chain G residue 587 VAL Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 169 LYS Chi-restraints excluded: chain H residue 183 VAL Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 246 VAL Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 373 THR Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 459 PHE Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain Q residue 41 MET Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 176 ASP Chi-restraints excluded: chain Q residue 179 SER Chi-restraints excluded: chain Q residue 180 GLU Chi-restraints excluded: chain Q residue 183 SER Chi-restraints excluded: chain Q residue 186 VAL Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 219 ASN Chi-restraints excluded: chain Q residue 221 THR Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 278 LYS Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 313 LEU Chi-restraints excluded: chain Q residue 320 VAL Chi-restraints excluded: chain Q residue 321 LEU Chi-restraints excluded: chain Q residue 336 CYS Chi-restraints excluded: chain Q residue 339 THR Chi-restraints excluded: chain Q residue 341 LEU Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 369 THR Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 469 LEU Chi-restraints excluded: chain Q residue 500 ASP Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Z residue 14 ARG Chi-restraints excluded: chain Z residue 19 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 48 ASP Chi-restraints excluded: chain Z residue 62 LEU Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain Z residue 146 ASP Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Z residue 221 HIS Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 242 TYR Chi-restraints excluded: chain Z residue 294 VAL Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 503 ILE Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 20 ILE Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 68 THR Chi-restraints excluded: chain a residue 82 ILE Chi-restraints excluded: chain a residue 114 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 188 LYS Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 262 ILE Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 347 GLU Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 402 LEU Chi-restraints excluded: chain a residue 414 GLU Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 54 CYS Chi-restraints excluded: chain b residue 65 LYS Chi-restraints excluded: chain b residue 67 ILE Chi-restraints excluded: chain b residue 176 LEU Chi-restraints excluded: chain b residue 202 LYS Chi-restraints excluded: chain b residue 203 LEU Chi-restraints excluded: chain b residue 241 ASP Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 288 GLN Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 410 VAL Chi-restraints excluded: chain b residue 439 GLN Chi-restraints excluded: chain b residue 463 ILE Chi-restraints excluded: chain b residue 507 VAL Chi-restraints excluded: chain d residue 7 SER Chi-restraints excluded: chain d residue 55 ILE Chi-restraints excluded: chain d residue 88 GLU Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 188 ASN Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 313 VAL Chi-restraints excluded: chain d residue 353 ILE Chi-restraints excluded: chain d residue 362 ARG Chi-restraints excluded: chain d residue 364 THR Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 479 ASN Chi-restraints excluded: chain e residue 164 THR Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 212 MET Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 230 VAL Chi-restraints excluded: chain e residue 274 CYS Chi-restraints excluded: chain e residue 300 THR Chi-restraints excluded: chain e residue 372 ASP Chi-restraints excluded: chain e residue 373 LYS Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 402 LYS Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 427 LEU Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 512 VAL Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 532 ILE Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 52 MET Chi-restraints excluded: chain g residue 68 ILE Chi-restraints excluded: chain g residue 78 MET Chi-restraints excluded: chain g residue 137 LYS Chi-restraints excluded: chain g residue 140 SER Chi-restraints excluded: chain g residue 161 THR Chi-restraints excluded: chain g residue 179 VAL Chi-restraints excluded: chain g residue 230 VAL Chi-restraints excluded: chain g residue 237 HIS Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 362 ASP Chi-restraints excluded: chain g residue 445 SER Chi-restraints excluded: chain g residue 537 GLN Chi-restraints excluded: chain g residue 544 ILE Chi-restraints excluded: chain g residue 578 CYS Chi-restraints excluded: chain g residue 587 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 121 SER Chi-restraints excluded: chain h residue 127 LYS Chi-restraints excluded: chain h residue 204 ILE Chi-restraints excluded: chain h residue 220 PHE Chi-restraints excluded: chain h residue 229 PHE Chi-restraints excluded: chain h residue 255 ASP Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 342 LYS Chi-restraints excluded: chain h residue 346 LEU Chi-restraints excluded: chain h residue 355 MET Chi-restraints excluded: chain h residue 386 ILE Chi-restraints excluded: chain h residue 409 ILE Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 470 LEU Chi-restraints excluded: chain h residue 481 VAL Chi-restraints excluded: chain h residue 482 VAL Chi-restraints excluded: chain h residue 488 ILE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain h residue 525 THR Chi-restraints excluded: chain p residue 99 VAL Chi-restraints excluded: chain p residue 113 LEU Chi-restraints excluded: chain p residue 150 SER Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain p residue 184 SER Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 234 LEU Chi-restraints excluded: chain q residue 28 ILE Chi-restraints excluded: chain q residue 38 LEU Chi-restraints excluded: chain q residue 46 MET Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 118 ILE Chi-restraints excluded: chain q residue 122 LEU Chi-restraints excluded: chain q residue 152 ASP Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 259 THR Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 332 LEU Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 352 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 371 PHE Chi-restraints excluded: chain q residue 378 ILE Chi-restraints excluded: chain q residue 458 VAL Chi-restraints excluded: chain q residue 472 ASN Chi-restraints excluded: chain q residue 520 MET Chi-restraints excluded: chain z residue 85 GLU Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 217 HIS Chi-restraints excluded: chain z residue 347 ILE Chi-restraints excluded: chain z residue 358 THR Chi-restraints excluded: chain z residue 359 ILE Chi-restraints excluded: chain z residue 368 THR Chi-restraints excluded: chain z residue 370 ASN Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 862 random chunks: chunk 804 optimal weight: 0.0370 chunk 94 optimal weight: 4.9990 chunk 475 optimal weight: 0.4980 chunk 609 optimal weight: 4.9990 chunk 471 optimal weight: 3.9990 chunk 702 optimal weight: 7.9990 chunk 465 optimal weight: 4.9990 chunk 830 optimal weight: 0.6980 chunk 519 optimal weight: 0.9990 chunk 506 optimal weight: 8.9990 chunk 383 optimal weight: 0.8980 overall best weight: 0.6260 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 88 GLN A 90 GLN A 204 ASN B 79 ASN ** D 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 303 HIS ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 567 GLN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 129 GLN Z 298 GLN ** Z 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 190 GLN ** a 380 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 420 GLN b 439 GLN ** d 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 568 GLN ** h 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 232 GLN p 149 GLN q 311 HIS ** z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 329 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7702 moved from start: 0.7854 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 67820 Z= 0.188 Angle : 0.647 10.125 91537 Z= 0.319 Chirality : 0.043 0.276 10905 Planarity : 0.004 0.060 11720 Dihedral : 5.865 134.710 9372 Min Nonbonded Distance : 1.724 Molprobity Statistics. All-atom Clashscore : 11.82 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.10 % Favored : 95.83 % Rotamer: Outliers : 4.16 % Allowed : 24.09 % Favored : 71.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % 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: -0.34 (0.09), residues: 8643 helix: 0.76 (0.08), residues: 4226 sheet: -0.59 (0.16), residues: 1043 loop : -1.33 (0.10), residues: 3374 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 478 HIS 0.006 0.001 HIS G 307 PHE 0.019 0.001 PHE d 169 TYR 0.020 0.001 TYR Z 386 ARG 0.011 0.001 ARG Q 440 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2329 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 2023 time to evaluate : 5.909 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: A 7 ASN cc_start: 0.8082 (t0) cc_final: 0.7270 (t0) REVERT: A 72 LEU cc_start: 0.8777 (mt) cc_final: 0.8494 (mm) REVERT: A 109 LEU cc_start: 0.7892 (OUTLIER) cc_final: 0.7606 (mt) REVERT: A 110 LYS cc_start: 0.8364 (tppp) cc_final: 0.8086 (ttmt) REVERT: A 138 ARG cc_start: 0.7536 (tmm-80) cc_final: 0.6842 (tpm170) REVERT: A 164 MET cc_start: 0.8215 (mmm) cc_final: 0.7467 (mmm) REVERT: A 197 LYS cc_start: 0.8414 (ttpt) cc_final: 0.8068 (mtpp) REVERT: A 230 SER cc_start: 0.8765 (t) cc_final: 0.8121 (m) REVERT: A 233 MET cc_start: 0.8838 (mtp) cc_final: 0.8613 (mtt) REVERT: A 235 LYS cc_start: 0.8468 (mptt) cc_final: 0.8267 (mptt) REVERT: A 241 ASN cc_start: 0.8394 (t0) cc_final: 0.7966 (t0) REVERT: A 244 ILE cc_start: 0.8507 (OUTLIER) cc_final: 0.8180 (tp) REVERT: A 248 ASP cc_start: 0.7895 (m-30) cc_final: 0.7602 (m-30) REVERT: A 252 GLN cc_start: 0.8000 (mt0) cc_final: 0.7390 (mp10) REVERT: A 253 LYS cc_start: 0.8471 (ttpp) cc_final: 0.8161 (ttpp) REVERT: A 276 ARG cc_start: 0.7868 (tpp-160) cc_final: 0.7652 (tpp-160) REVERT: A 300 LYS cc_start: 0.8424 (mppt) cc_final: 0.8112 (mmmt) REVERT: A 312 GLU cc_start: 0.7855 (pp20) cc_final: 0.7527 (tm-30) REVERT: A 322 LYS cc_start: 0.8395 (mtmm) cc_final: 0.8171 (mtmm) REVERT: A 359 ASP cc_start: 0.7811 (m-30) cc_final: 0.7603 (t0) REVERT: A 392 ASP cc_start: 0.7074 (p0) cc_final: 0.6539 (p0) REVERT: A 396 ASP cc_start: 0.7455 (m-30) cc_final: 0.6891 (m-30) REVERT: A 444 GLU cc_start: 0.7637 (mm-30) cc_final: 0.6799 (mm-30) REVERT: A 456 LEU cc_start: 0.8307 (mt) cc_final: 0.8012 (mt) REVERT: A 476 LYS cc_start: 0.8459 (mttt) cc_final: 0.8000 (mtpp) REVERT: A 493 LYS cc_start: 0.8198 (OUTLIER) cc_final: 0.7850 (tptp) REVERT: B 11 THR cc_start: 0.8462 (m) cc_final: 0.7718 (p) REVERT: B 27 ILE cc_start: 0.7842 (mt) cc_final: 0.7098 (mm) REVERT: B 31 ASP cc_start: 0.7340 (m-30) cc_final: 0.6980 (m-30) REVERT: B 43 ASP cc_start: 0.7506 (m-30) cc_final: 0.7237 (m-30) REVERT: B 59 ASP cc_start: 0.7110 (m-30) cc_final: 0.6805 (m-30) REVERT: B 86 ASP cc_start: 0.7734 (p0) cc_final: 0.7295 (p0) REVERT: B 107 GLU cc_start: 0.7478 (tt0) cc_final: 0.7145 (tt0) REVERT: B 111 ASP cc_start: 0.7553 (t0) cc_final: 0.7300 (t0) REVERT: B 146 LYS cc_start: 0.8136 (mmmm) cc_final: 0.7839 (mttp) REVERT: B 175 GLU cc_start: 0.7204 (tp30) cc_final: 0.6967 (tp30) REVERT: B 187 SER cc_start: 0.8852 (t) cc_final: 0.8183 (p) REVERT: B 209 ASP cc_start: 0.6947 (p0) cc_final: 0.6272 (p0) REVERT: B 212 PHE cc_start: 0.7830 (t80) cc_final: 0.7301 (t80) REVERT: B 295 GLU cc_start: 0.7706 (tp30) cc_final: 0.7442 (tp30) REVERT: B 312 GLU cc_start: 0.7952 (pt0) cc_final: 0.7613 (pt0) REVERT: B 365 CYS cc_start: 0.8421 (p) cc_final: 0.8132 (p) REVERT: B 381 GLU cc_start: 0.7713 (tm-30) cc_final: 0.7423 (tm-30) REVERT: B 431 GLU cc_start: 0.8121 (mt-10) cc_final: 0.7715 (mt-10) REVERT: B 473 ASP cc_start: 0.7633 (t0) cc_final: 0.7107 (t0) REVERT: B 489 GLU cc_start: 0.7106 (mm-30) cc_final: 0.6754 (mm-30) REVERT: B 518 ARG cc_start: 0.7842 (mtp85) cc_final: 0.7637 (ttm-80) REVERT: D 57 ILE cc_start: 0.8748 (OUTLIER) cc_final: 0.7618 (mt) REVERT: D 80 GLU cc_start: 0.7506 (mm-30) cc_final: 0.6799 (tp30) REVERT: D 86 ASP cc_start: 0.7926 (t70) cc_final: 0.7522 (t0) REVERT: D 123 SER cc_start: 0.8144 (m) cc_final: 0.7753 (t) REVERT: D 184 GLU cc_start: 0.6538 (tp30) cc_final: 0.6073 (pm20) REVERT: D 193 ASP cc_start: 0.7830 (t0) cc_final: 0.7572 (t0) REVERT: D 205 ASP cc_start: 0.8488 (m-30) cc_final: 0.8077 (m-30) REVERT: D 260 MET cc_start: 0.8615 (mmm) cc_final: 0.8199 (mmm) REVERT: D 264 LEU cc_start: 0.8355 (mm) cc_final: 0.8098 (mt) REVERT: D 266 GLU cc_start: 0.7877 (mm-30) cc_final: 0.7448 (tp30) REVERT: D 298 ASN cc_start: 0.8334 (t0) cc_final: 0.7997 (t0) REVERT: D 319 GLU cc_start: 0.7950 (mm-30) cc_final: 0.7476 (mp0) REVERT: D 346 SER cc_start: 0.8858 (t) cc_final: 0.8246 (p) REVERT: D 351 GLU cc_start: 0.7245 (tt0) cc_final: 0.6778 (tp30) REVERT: D 352 GLU cc_start: 0.7063 (tt0) cc_final: 0.6732 (tt0) REVERT: D 359 LYS cc_start: 0.8304 (mmmt) cc_final: 0.8024 (mmmt) REVERT: D 385 MET cc_start: 0.7243 (mmm) cc_final: 0.6792 (mmm) REVERT: D 407 GLU cc_start: 0.7614 (tm-30) cc_final: 0.6940 (tm-30) REVERT: D 436 GLN cc_start: 0.7605 (mt0) cc_final: 0.7253 (mt0) REVERT: D 456 GLU cc_start: 0.7958 (tp30) cc_final: 0.7731 (mm-30) REVERT: D 477 GLU cc_start: 0.7582 (mm-30) cc_final: 0.7334 (tp30) REVERT: E 39 LYS cc_start: 0.8413 (mttm) cc_final: 0.8053 (mtmm) REVERT: E 45 GLU cc_start: 0.7353 (mt-10) cc_final: 0.7002 (mp0) REVERT: E 99 GLU cc_start: 0.7136 (mm-30) cc_final: 0.6872 (mm-30) REVERT: E 102 LYS cc_start: 0.7596 (mttt) cc_final: 0.7392 (mtmt) REVERT: E 112 ASP cc_start: 0.7813 (t70) cc_final: 0.7549 (t0) REVERT: E 127 SER cc_start: 0.8294 (m) cc_final: 0.7759 (t) REVERT: E 131 ASP cc_start: 0.7739 (m-30) cc_final: 0.7368 (m-30) REVERT: E 196 ASP cc_start: 0.7344 (OUTLIER) cc_final: 0.6859 (t0) REVERT: E 236 ASP cc_start: 0.7661 (m-30) cc_final: 0.7185 (m-30) REVERT: E 277 GLU cc_start: 0.8388 (OUTLIER) cc_final: 0.7856 (mp0) REVERT: E 282 LYS cc_start: 0.8826 (tppt) cc_final: 0.8279 (mmmm) REVERT: E 286 LYS cc_start: 0.8273 (mmmt) cc_final: 0.7808 (mmmt) REVERT: E 290 SER cc_start: 0.8719 (m) cc_final: 0.8420 (t) REVERT: E 294 GLU cc_start: 0.7409 (tm-30) cc_final: 0.7074 (tm-30) REVERT: E 304 ASP cc_start: 0.8021 (m-30) cc_final: 0.7727 (t0) REVERT: E 328 ASP cc_start: 0.8000 (p0) cc_final: 0.7646 (p0) REVERT: E 336 LEU cc_start: 0.8070 (tp) cc_final: 0.7832 (tt) REVERT: E 367 GLN cc_start: 0.7874 (mp10) cc_final: 0.7655 (mp10) REVERT: E 391 ARG cc_start: 0.7860 (tpp80) cc_final: 0.7492 (tpp80) REVERT: E 405 THR cc_start: 0.9186 (OUTLIER) cc_final: 0.8819 (p) REVERT: E 420 GLU cc_start: 0.7158 (mt-10) cc_final: 0.6857 (mt-10) REVERT: E 425 ASP cc_start: 0.7308 (m-30) cc_final: 0.7024 (m-30) REVERT: E 457 GLU cc_start: 0.8160 (mm-30) cc_final: 0.7748 (tp30) REVERT: E 461 GLN cc_start: 0.7698 (tm-30) cc_final: 0.7069 (tm-30) REVERT: E 490 ASP cc_start: 0.7392 (p0) cc_final: 0.7155 (p0) REVERT: E 505 GLU cc_start: 0.7276 (pp20) cc_final: 0.7060 (pm20) REVERT: E 514 CYS cc_start: 0.8205 (m) cc_final: 0.7992 (m) REVERT: G 19 GLN cc_start: 0.7511 (OUTLIER) cc_final: 0.7203 (mp10) REVERT: G 33 ASP cc_start: 0.8206 (t70) cc_final: 0.7965 (t0) REVERT: G 67 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7416 (mp0) REVERT: G 78 MET cc_start: 0.8119 (mmm) cc_final: 0.7701 (mmt) REVERT: G 80 GLU cc_start: 0.7660 (mm-30) cc_final: 0.7445 (mm-30) REVERT: G 86 ASP cc_start: 0.8148 (t0) cc_final: 0.7607 (t0) REVERT: G 87 GLU cc_start: 0.6973 (mp0) cc_final: 0.6594 (mp0) REVERT: G 102 GLU cc_start: 0.7421 (tp30) cc_final: 0.7024 (tp30) REVERT: G 151 MET cc_start: 0.7868 (tpp) cc_final: 0.7485 (tpp) REVERT: G 153 LYS cc_start: 0.8704 (ptmt) cc_final: 0.8394 (mtpp) REVERT: G 251 GLU cc_start: 0.7868 (mt-10) cc_final: 0.7356 (mm-30) REVERT: G 298 GLU cc_start: 0.7579 (tt0) cc_final: 0.7059 (tt0) REVERT: G 322 LYS cc_start: 0.7834 (pptt) cc_final: 0.7391 (pttm) REVERT: G 507 ASP cc_start: 0.7241 (m-30) cc_final: 0.7041 (m-30) REVERT: G 509 MET cc_start: 0.8233 (mmt) cc_final: 0.7898 (mmt) REVERT: G 510 GLU cc_start: 0.7520 (pt0) cc_final: 0.7208 (tt0) REVERT: G 548 LYS cc_start: 0.8599 (mttt) cc_final: 0.7767 (mttt) REVERT: G 550 LYS cc_start: 0.8057 (mmtm) cc_final: 0.7719 (ptpp) REVERT: G 552 VAL cc_start: 0.8645 (p) cc_final: 0.8305 (m) REVERT: G 588 SER cc_start: 0.8684 (p) cc_final: 0.8310 (p) REVERT: H 21 GLN cc_start: 0.6749 (pm20) cc_final: 0.6412 (pm20) REVERT: H 72 LEU cc_start: 0.8444 (mt) cc_final: 0.8160 (mm) REVERT: H 93 GLU cc_start: 0.7190 (mm-30) cc_final: 0.6818 (tm-30) REVERT: H 107 GLU cc_start: 0.7542 (tp30) cc_final: 0.7083 (tp30) REVERT: H 111 GLU cc_start: 0.8127 (tp30) cc_final: 0.7836 (mm-30) REVERT: H 121 SER cc_start: 0.8502 (t) cc_final: 0.8288 (p) REVERT: H 139 LYS cc_start: 0.7645 (tptt) cc_final: 0.7373 (tptm) REVERT: H 159 GLU cc_start: 0.3435 (mp0) cc_final: 0.1357 (pt0) REVERT: H 170 LEU cc_start: 0.8765 (mm) cc_final: 0.8490 (tp) REVERT: H 197 LYS cc_start: 0.8011 (mttt) cc_final: 0.7659 (mttt) REVERT: H 235 LYS cc_start: 0.8606 (tttt) cc_final: 0.7883 (mttp) REVERT: H 249 GLU cc_start: 0.7401 (mp0) cc_final: 0.7131 (mp0) REVERT: H 283 ARG cc_start: 0.8230 (tpp80) cc_final: 0.7945 (tpp-160) REVERT: H 295 SER cc_start: 0.8090 (m) cc_final: 0.7800 (p) REVERT: H 297 LEU cc_start: 0.8865 (mp) cc_final: 0.8454 (mm) REVERT: H 419 GLU cc_start: 0.7015 (tm-30) cc_final: 0.6540 (tm-30) REVERT: H 447 GLU cc_start: 0.8263 (pp20) cc_final: 0.7377 (pp20) REVERT: H 451 ARG cc_start: 0.8557 (tpp80) cc_final: 0.7788 (ttm170) REVERT: H 482 VAL cc_start: 0.8464 (t) cc_final: 0.7998 (m) REVERT: H 486 GLU cc_start: 0.7220 (tp30) cc_final: 0.6718 (tp30) REVERT: H 487 ASN cc_start: 0.7031 (t0) cc_final: 0.6707 (t0) REVERT: H 522 GLU cc_start: 0.6934 (mm-30) cc_final: 0.6653 (mm-30) REVERT: H 525 THR cc_start: 0.8619 (m) cc_final: 0.8138 (p) REVERT: Q 21 TYR cc_start: 0.8236 (m-80) cc_final: 0.7890 (m-80) REVERT: Q 36 ARG cc_start: 0.7750 (mtm-85) cc_final: 0.7464 (ttm170) REVERT: Q 37 GLU cc_start: 0.7943 (tp30) cc_final: 0.7461 (tp30) REVERT: Q 46 MET cc_start: 0.8375 (OUTLIER) cc_final: 0.8111 (ttt) REVERT: Q 87 MET cc_start: 0.7516 (mtp) cc_final: 0.7288 (mtm) REVERT: Q 90 GLU cc_start: 0.7914 (tp30) cc_final: 0.7256 (tp30) REVERT: Q 114 SER cc_start: 0.8124 (m) cc_final: 0.7675 (m) REVERT: Q 116 LYS cc_start: 0.8439 (tmtt) cc_final: 0.8098 (tmtt) REVERT: Q 120 MET cc_start: 0.7589 (ttm) cc_final: 0.7330 (ttm) REVERT: Q 159 LEU cc_start: 0.7324 (OUTLIER) cc_final: 0.7071 (mt) REVERT: Q 169 SER cc_start: 0.9080 (m) cc_final: 0.8804 (p) REVERT: Q 269 ASN cc_start: 0.8898 (p0) cc_final: 0.8498 (p0) REVERT: Q 293 ASP cc_start: 0.7312 (m-30) cc_final: 0.6969 (m-30) REVERT: Q 313 LEU cc_start: 0.8011 (OUTLIER) cc_final: 0.7718 (mp) REVERT: Q 326 LYS cc_start: 0.7891 (tppt) cc_final: 0.7666 (tptm) REVERT: Q 328 GLU cc_start: 0.7840 (tp30) cc_final: 0.7366 (tp30) REVERT: Q 334 ARG cc_start: 0.7630 (mmm160) cc_final: 0.7407 (mmm160) REVERT: Q 339 THR cc_start: 0.8636 (m) cc_final: 0.8106 (p) REVERT: Q 361 MET cc_start: 0.8337 (pmm) cc_final: 0.7781 (ptp) REVERT: Q 402 ASP cc_start: 0.7489 (m-30) cc_final: 0.7251 (m-30) REVERT: Q 427 GLU cc_start: 0.7796 (mp0) cc_final: 0.7440 (mm-30) REVERT: Q 450 LYS cc_start: 0.7982 (mmtm) cc_final: 0.7583 (mptt) REVERT: Q 469 LEU cc_start: 0.8690 (OUTLIER) cc_final: 0.8309 (pt) REVERT: Q 473 GLU cc_start: 0.7673 (mp0) cc_final: 0.7188 (mp0) REVERT: Q 533 GLU cc_start: 0.7495 (mm-30) cc_final: 0.6895 (tp30) REVERT: Z 16 ASP cc_start: 0.7206 (m-30) cc_final: 0.6904 (m-30) REVERT: Z 43 LEU cc_start: 0.8718 (mm) cc_final: 0.8434 (tp) REVERT: Z 58 ASP cc_start: 0.7059 (t70) cc_final: 0.6627 (t70) REVERT: Z 84 ASP cc_start: 0.8310 (t70) cc_final: 0.8079 (t0) REVERT: Z 120 ASP cc_start: 0.7473 (t0) cc_final: 0.7120 (t0) REVERT: Z 123 GLU cc_start: 0.7345 (mm-30) cc_final: 0.6776 (mm-30) REVERT: Z 127 LYS cc_start: 0.8710 (mmmm) cc_final: 0.8370 (mttm) REVERT: Z 128 GLU cc_start: 0.7908 (mm-30) cc_final: 0.7416 (mt-10) REVERT: Z 131 LYS cc_start: 0.8221 (mttt) cc_final: 0.7983 (mtpp) REVERT: Z 135 GLU cc_start: 0.7381 (mt-10) cc_final: 0.7016 (mp0) REVERT: Z 163 ASP cc_start: 0.7471 (p0) cc_final: 0.6755 (p0) REVERT: Z 206 ASP cc_start: 0.7966 (m-30) cc_final: 0.7639 (m-30) REVERT: Z 216 ASP cc_start: 0.7815 (t0) cc_final: 0.7577 (t0) REVERT: Z 223 ASP cc_start: 0.7959 (p0) cc_final: 0.7662 (t0) REVERT: Z 232 TYR cc_start: 0.7999 (m-10) cc_final: 0.7708 (m-80) REVERT: Z 321 LYS cc_start: 0.8920 (mttp) cc_final: 0.8607 (mtmm) REVERT: Z 356 GLN cc_start: 0.8588 (mt0) cc_final: 0.8377 (mt0) REVERT: Z 361 GLU cc_start: 0.6982 (pp20) cc_final: 0.6582 (pp20) REVERT: Z 362 GLU cc_start: 0.6244 (mm-30) cc_final: 0.5565 (mm-30) REVERT: Z 425 TYR cc_start: 0.8212 (t80) cc_final: 0.7661 (t80) REVERT: Z 431 MET cc_start: 0.7955 (tpt) cc_final: 0.7687 (mmm) REVERT: Z 439 LYS cc_start: 0.8711 (mmmt) cc_final: 0.8271 (mmmm) REVERT: Z 441 LYS cc_start: 0.8296 (mmmt) cc_final: 0.8030 (mmtt) REVERT: Z 465 ASP cc_start: 0.8014 (t0) cc_final: 0.7376 (t0) REVERT: Z 468 ASP cc_start: 0.7839 (m-30) cc_final: 0.7288 (m-30) REVERT: Z 475 ASP cc_start: 0.7475 (m-30) cc_final: 0.7149 (m-30) REVERT: Z 492 ASP cc_start: 0.7950 (t70) cc_final: 0.7734 (t0) REVERT: Z 532 GLU cc_start: 0.7484 (tt0) cc_final: 0.6962 (tm-30) REVERT: a 55 ASP cc_start: 0.7521 (m-30) cc_final: 0.7251 (t0) REVERT: a 85 GLU cc_start: 0.7454 (mt-10) cc_final: 0.7130 (mt-10) REVERT: a 88 GLN cc_start: 0.8220 (mm110) cc_final: 0.8001 (mm-40) REVERT: a 93 GLU cc_start: 0.6719 (OUTLIER) cc_final: 0.6229 (mp0) REVERT: a 107 GLU cc_start: 0.7518 (tp30) cc_final: 0.7116 (tp30) REVERT: a 114 GLU cc_start: 0.7573 (OUTLIER) cc_final: 0.6996 (mp0) REVERT: a 231 GLN cc_start: 0.8043 (mp10) cc_final: 0.7813 (mp10) REVERT: a 271 GLU cc_start: 0.7475 (tt0) cc_final: 0.7198 (tt0) REVERT: a 294 GLN cc_start: 0.8446 (OUTLIER) cc_final: 0.6786 (mp10) REVERT: a 348 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7586 (tm-30) REVERT: a 397 GLU cc_start: 0.6659 (tp30) cc_final: 0.5852 (tp30) REVERT: a 472 GLU cc_start: 0.7272 (mt-10) cc_final: 0.6977 (mt-10) REVERT: a 476 LYS cc_start: 0.7683 (mtmt) cc_final: 0.7377 (mtpp) REVERT: a 479 SER cc_start: 0.8738 (t) cc_final: 0.8414 (p) REVERT: a 485 GLN cc_start: 0.8645 (mm-40) cc_final: 0.8093 (mm-40) REVERT: a 503 ASP cc_start: 0.7497 (t0) cc_final: 0.7031 (t0) REVERT: a 542 ASP cc_start: 0.7876 (t0) cc_final: 0.7350 (t0) REVERT: b 66 SER cc_start: 0.8480 (m) cc_final: 0.8013 (p) REVERT: b 79 ASN cc_start: 0.7739 (t0) cc_final: 0.7372 (t0) REVERT: b 112 GLN cc_start: 0.7830 (tp-100) cc_final: 0.7523 (tp-100) REVERT: b 152 ASP cc_start: 0.7875 (t70) cc_final: 0.7375 (t70) REVERT: b 167 SER cc_start: 0.8383 (p) cc_final: 0.8039 (t) REVERT: b 185 LYS cc_start: 0.9033 (mmmm) cc_final: 0.8707 (mmmm) REVERT: b 202 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8145 (ptpp) REVERT: b 205 ASP cc_start: 0.8123 (t0) cc_final: 0.7637 (t0) REVERT: b 217 LYS cc_start: 0.8791 (ptmm) cc_final: 0.8547 (ptpp) REVERT: b 253 ASP cc_start: 0.8132 (p0) cc_final: 0.7654 (m-30) REVERT: b 289 LEU cc_start: 0.8519 (tp) cc_final: 0.8167 (tp) REVERT: b 315 GLU cc_start: 0.7594 (tp30) cc_final: 0.6959 (tp30) REVERT: b 324 GLU cc_start: 0.8057 (pt0) cc_final: 0.7733 (pm20) REVERT: b 339 GLU cc_start: 0.7242 (mp0) cc_final: 0.6909 (pm20) REVERT: b 418 GLU cc_start: 0.7360 (mm-30) cc_final: 0.7017 (mm-30) REVERT: b 451 ASP cc_start: 0.7865 (t0) cc_final: 0.7559 (t0) REVERT: b 489 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7408 (pt0) REVERT: d 14 LYS cc_start: 0.8709 (ptpt) cc_final: 0.8463 (ptpt) REVERT: d 36 ARG cc_start: 0.7902 (tmm160) cc_final: 0.7654 (ttp80) REVERT: d 45 ASP cc_start: 0.7804 (m-30) cc_final: 0.7337 (m-30) REVERT: d 54 GLU cc_start: 0.7723 (tp30) cc_final: 0.7516 (tp30) REVERT: d 58 SER cc_start: 0.8248 (t) cc_final: 0.7942 (p) REVERT: d 76 ARG cc_start: 0.8166 (tpp80) cc_final: 0.7570 (ttm-80) REVERT: d 129 LYS cc_start: 0.8128 (tttt) cc_final: 0.7810 (ttmm) REVERT: d 146 ASP cc_start: 0.7456 (t0) cc_final: 0.7229 (t0) REVERT: d 189 VAL cc_start: 0.8723 (t) cc_final: 0.8483 (p) REVERT: d 193 ASP cc_start: 0.7763 (m-30) cc_final: 0.7437 (t70) REVERT: d 208 GLU cc_start: 0.7373 (mm-30) cc_final: 0.7023 (mm-30) REVERT: d 245 LYS cc_start: 0.8746 (pptt) cc_final: 0.8377 (pptt) REVERT: d 262 LYS cc_start: 0.7597 (mttt) cc_final: 0.7222 (mtpp) REVERT: d 295 ASP cc_start: 0.7013 (t0) cc_final: 0.6546 (t0) REVERT: d 430 ARG cc_start: 0.7934 (ptp-110) cc_final: 0.7712 (ptp90) REVERT: d 497 ILE cc_start: 0.8088 (mm) cc_final: 0.7846 (mt) REVERT: e 39 LYS cc_start: 0.8322 (mttt) cc_final: 0.7774 (ptpp) REVERT: e 48 LYS cc_start: 0.8544 (tttm) cc_final: 0.8269 (ttmt) REVERT: e 80 GLU cc_start: 0.7749 (tt0) cc_final: 0.7471 (tt0) REVERT: e 86 ASP cc_start: 0.7467 (m-30) cc_final: 0.7182 (m-30) REVERT: e 109 LYS cc_start: 0.8431 (tppp) cc_final: 0.7729 (tppp) REVERT: e 113 ASP cc_start: 0.7649 (m-30) cc_final: 0.7329 (m-30) REVERT: e 151 ASP cc_start: 0.7522 (m-30) cc_final: 0.7062 (m-30) REVERT: e 152 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7741 (mm-30) REVERT: e 155 LYS cc_start: 0.7929 (mttt) cc_final: 0.7583 (mtmm) REVERT: e 159 SER cc_start: 0.8375 (m) cc_final: 0.8017 (p) REVERT: e 162 GLU cc_start: 0.7870 (tp30) cc_final: 0.7445 (tp30) REVERT: e 178 ASP cc_start: 0.7331 (m-30) cc_final: 0.6752 (t70) REVERT: e 236 ASP cc_start: 0.7493 (m-30) cc_final: 0.7144 (m-30) REVERT: e 268 LYS cc_start: 0.8570 (mmtt) cc_final: 0.8255 (mmmt) REVERT: e 284 LYS cc_start: 0.8588 (ptmm) cc_final: 0.8015 (ptpp) REVERT: e 294 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7883 (mm-30) REVERT: e 311 ASP cc_start: 0.7465 (m-30) cc_final: 0.6746 (m-30) REVERT: e 327 PHE cc_start: 0.8983 (OUTLIER) cc_final: 0.8023 (m-80) REVERT: e 328 ASP cc_start: 0.7030 (t70) cc_final: 0.6784 (m-30) REVERT: e 329 ASP cc_start: 0.7287 (t0) cc_final: 0.6631 (t0) REVERT: e 345 TRP cc_start: 0.8887 (m100) cc_final: 0.8633 (m100) REVERT: e 365 ARG cc_start: 0.7246 (ptt180) cc_final: 0.6989 (ptm160) REVERT: e 373 LYS cc_start: 0.8717 (OUTLIER) cc_final: 0.8464 (mtmm) REVERT: e 381 TYR cc_start: 0.8405 (p90) cc_final: 0.8159 (p90) REVERT: e 413 LYS cc_start: 0.7817 (tttm) cc_final: 0.7594 (tttm) REVERT: e 437 SER cc_start: 0.8360 (p) cc_final: 0.8056 (t) REVERT: e 503 LEU cc_start: 0.8216 (OUTLIER) cc_final: 0.7780 (mm) REVERT: e 522 MET cc_start: 0.8308 (mmt) cc_final: 0.8057 (mmt) REVERT: e 551 ILE cc_start: 0.8352 (mm) cc_final: 0.7872 (mt) REVERT: g 8 MET cc_start: 0.8101 (mmm) cc_final: 0.7606 (mtp) REVERT: g 9 ASN cc_start: 0.7712 (m-40) cc_final: 0.7189 (m110) REVERT: g 29 LYS cc_start: 0.8488 (mtpp) cc_final: 0.8227 (mtpp) REVERT: g 42 LYS cc_start: 0.9173 (mtpt) cc_final: 0.8968 (mttm) REVERT: g 44 MET cc_start: 0.8775 (mmm) cc_final: 0.8275 (mmt) REVERT: g 78 MET cc_start: 0.7219 (OUTLIER) cc_final: 0.6708 (mpp) REVERT: g 102 GLU cc_start: 0.7819 (tp30) cc_final: 0.6435 (tp30) REVERT: g 106 GLN cc_start: 0.8143 (tp40) cc_final: 0.7811 (tp40) REVERT: g 115 ASN cc_start: 0.8662 (t0) cc_final: 0.8183 (t0) REVERT: g 171 MET cc_start: 0.7977 (mmt) cc_final: 0.7629 (mmt) REVERT: g 205 ARG cc_start: 0.7914 (tpt90) cc_final: 0.7689 (tpt-90) REVERT: g 207 GLU cc_start: 0.7671 (tp30) cc_final: 0.7220 (tp30) REVERT: g 233 LYS cc_start: 0.8930 (mmmt) cc_final: 0.8654 (mmmm) REVERT: g 247 ASP cc_start: 0.8160 (m-30) cc_final: 0.7669 (m-30) REVERT: g 278 GLU cc_start: 0.8082 (tt0) cc_final: 0.7551 (tp30) REVERT: g 467 MET cc_start: 0.8693 (mtt) cc_final: 0.8476 (mtp) REVERT: g 499 GLN cc_start: 0.8822 (pp30) cc_final: 0.8469 (pp30) REVERT: g 529 SER cc_start: 0.8595 (m) cc_final: 0.8355 (p) REVERT: g 530 GLN cc_start: 0.8572 (pt0) cc_final: 0.8259 (pt0) REVERT: g 532 ARG cc_start: 0.8236 (mtt-85) cc_final: 0.7990 (mtp85) REVERT: h 1 MET cc_start: 0.8497 (OUTLIER) cc_final: 0.7993 (ppp) REVERT: h 33 CYS cc_start: 0.7988 (OUTLIER) cc_final: 0.7556 (m) REVERT: h 58 GLN cc_start: 0.8503 (mm-40) cc_final: 0.8236 (mm110) REVERT: h 59 LYS cc_start: 0.8577 (mmmm) cc_final: 0.7993 (mmmm) REVERT: h 71 LYS cc_start: 0.8695 (ttmm) cc_final: 0.8482 (ttmm) REVERT: h 85 ASP cc_start: 0.7962 (m-30) cc_final: 0.7558 (t0) REVERT: h 117 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7487 (mm-30) REVERT: h 161 CYS cc_start: 0.8775 (t) cc_final: 0.8471 (t) REVERT: h 197 LYS cc_start: 0.8677 (mtpt) cc_final: 0.8427 (mtpt) REVERT: h 255 ASP cc_start: 0.4530 (OUTLIER) cc_final: 0.1070 (t0) REVERT: h 311 ASN cc_start: 0.8106 (p0) cc_final: 0.7905 (p0) REVERT: h 323 MET cc_start: 0.8495 (tpp) cc_final: 0.8268 (tpp) REVERT: h 327 ILE cc_start: 0.8276 (mm) cc_final: 0.7944 (mm) REVERT: h 340 ASP cc_start: 0.7197 (t0) cc_final: 0.6614 (t0) REVERT: h 342 LYS cc_start: 0.8415 (OUTLIER) cc_final: 0.7711 (mppt) REVERT: h 353 GLU cc_start: 0.7063 (tp30) cc_final: 0.6766 (tp30) REVERT: h 355 MET cc_start: 0.7540 (OUTLIER) cc_final: 0.7253 (ptm) REVERT: h 356 GLN cc_start: 0.8319 (pt0) cc_final: 0.7993 (tt0) REVERT: h 360 GLU cc_start: 0.7579 (mm-30) cc_final: 0.7243 (mm-30) REVERT: h 466 ASN cc_start: 0.8182 (m-40) cc_final: 0.7849 (m-40) REVERT: h 473 SER cc_start: 0.8587 (m) cc_final: 0.8355 (p) REVERT: h 498 GLU cc_start: 0.7539 (mt-10) cc_final: 0.7106 (mt-10) REVERT: h 505 ASN cc_start: 0.7778 (m-40) cc_final: 0.7351 (t0) REVERT: p 56 LEU cc_start: 0.7624 (mp) cc_final: 0.7321 (mp) REVERT: p 57 GLU cc_start: 0.6601 (mp0) cc_final: 0.5947 (mm-30) REVERT: p 61 LEU cc_start: 0.7671 (tp) cc_final: 0.7359 (pp) REVERT: p 65 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7562 (mp0) REVERT: p 79 TYR cc_start: 0.7109 (t80) cc_final: 0.6030 (t80) REVERT: p 83 ARG cc_start: 0.6519 (mpt-90) cc_final: 0.5940 (mpt-90) REVERT: p 89 LYS cc_start: 0.7920 (tppt) cc_final: 0.7591 (tppt) REVERT: p 93 ARG cc_start: 0.8032 (mtp180) cc_final: 0.7504 (mmt-90) REVERT: p 159 SER cc_start: 0.8542 (t) cc_final: 0.8006 (p) REVERT: p 171 GLU cc_start: 0.7738 (tt0) cc_final: 0.7486 (tt0) REVERT: p 196 GLU cc_start: 0.6982 (tm-30) cc_final: 0.6590 (tm-30) REVERT: p 231 ASP cc_start: 0.7707 (t0) cc_final: 0.7305 (t0) REVERT: p 237 ASN cc_start: 0.7563 (m-40) cc_final: 0.7320 (m110) REVERT: q 7 GLN cc_start: 0.8091 (tt0) cc_final: 0.7641 (pp30) REVERT: q 41 MET cc_start: 0.7453 (mtp) cc_final: 0.7238 (ttm) REVERT: q 67 ASP cc_start: 0.7776 (m-30) cc_final: 0.7326 (m-30) REVERT: q 73 ARG cc_start: 0.8198 (ttm-80) cc_final: 0.7732 (ttm-80) REVERT: q 109 GLU cc_start: 0.7335 (tp30) cc_final: 0.6974 (tp30) REVERT: q 154 ASN cc_start: 0.8719 (t0) cc_final: 0.8495 (t0) REVERT: q 158 GLU cc_start: 0.7492 (tp30) cc_final: 0.7057 (tp30) REVERT: q 162 MET cc_start: 0.6667 (tmm) cc_final: 0.6224 (tmm) REVERT: q 180 GLU cc_start: 0.7269 (tp30) cc_final: 0.6698 (mm-30) REVERT: q 184 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7223 (mm-30) REVERT: q 235 HIS cc_start: 0.5556 (p90) cc_final: 0.5280 (p90) REVERT: q 260 GLU cc_start: 0.7518 (tp30) cc_final: 0.7177 (tp30) REVERT: q 280 GLU cc_start: 0.7954 (mm-30) cc_final: 0.7316 (mm-30) REVERT: q 319 LEU cc_start: 0.8230 (tp) cc_final: 0.7979 (tt) REVERT: q 326 LYS cc_start: 0.8092 (tppt) cc_final: 0.7735 (tppt) REVERT: q 427 GLU cc_start: 0.7353 (mm-30) cc_final: 0.6808 (mm-30) REVERT: q 457 GLU cc_start: 0.7526 (tp30) cc_final: 0.7323 (tp30) REVERT: q 473 GLU cc_start: 0.7958 (mm-30) cc_final: 0.7708 (mm-30) REVERT: q 496 TYR cc_start: 0.8868 (m-80) cc_final: 0.8533 (m-80) REVERT: q 514 GLU cc_start: 0.8312 (tp30) cc_final: 0.8010 (tp30) REVERT: q 520 MET cc_start: 0.8705 (OUTLIER) cc_final: 0.8388 (mmp) REVERT: q 548 LYS cc_start: 0.8695 (tppp) cc_final: 0.8352 (tppp) REVERT: z 9 LYS cc_start: 0.9043 (mtpt) cc_final: 0.8780 (mtmm) REVERT: z 15 ARG cc_start: 0.8541 (OUTLIER) cc_final: 0.8335 (ptp90) REVERT: z 27 GLU cc_start: 0.7195 (mt-10) cc_final: 0.6799 (mt-10) REVERT: z 85 GLU cc_start: 0.7458 (OUTLIER) cc_final: 0.6643 (tt0) REVERT: z 110 GLN cc_start: 0.7545 (tt0) cc_final: 0.7321 (tt0) REVERT: z 120 ASP cc_start: 0.7533 (t0) cc_final: 0.7105 (t0) REVERT: z 130 MET cc_start: 0.8261 (mmp) cc_final: 0.8058 (mmp) REVERT: z 197 MET cc_start: 0.8152 (tpp) cc_final: 0.7861 (tpp) REVERT: z 198 GLN cc_start: 0.7658 (mm110) cc_final: 0.7352 (mm110) REVERT: z 216 ASP cc_start: 0.7630 (t0) cc_final: 0.7168 (t0) REVERT: z 246 GLU cc_start: 0.7738 (tp30) cc_final: 0.7314 (tp30) REVERT: z 258 GLN cc_start: 0.7681 (mt0) cc_final: 0.7259 (tt0) REVERT: z 271 ASP cc_start: 0.7585 (m-30) cc_final: 0.6988 (m-30) REVERT: z 299 LYS cc_start: 0.8424 (mttt) cc_final: 0.7935 (mttt) REVERT: z 362 GLU cc_start: 0.5989 (mt-10) cc_final: 0.5487 (tt0) REVERT: z 363 LYS cc_start: 0.8157 (mtmm) cc_final: 0.7635 (mtpp) REVERT: z 388 LEU cc_start: 0.8345 (mt) cc_final: 0.8097 (mt) REVERT: z 445 GLU cc_start: 0.7466 (tp30) cc_final: 0.7235 (tp30) REVERT: z 449 GLU cc_start: 0.8067 (mm-30) cc_final: 0.7493 (mm-30) REVERT: z 460 LYS cc_start: 0.8629 (mtpp) cc_final: 0.8285 (ttmm) REVERT: z 475 ASP cc_start: 0.7289 (m-30) cc_final: 0.6828 (m-30) REVERT: z 482 ASP cc_start: 0.6611 (p0) cc_final: 0.6323 (t0) REVERT: z 492 ASP cc_start: 0.7886 (t70) cc_final: 0.7522 (t0) outliers start: 306 outliers final: 199 residues processed: 2196 average time/residue: 0.6745 time to fit residues: 2444.2693 Evaluate side-chains 2178 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 1951 time to evaluate : 5.737 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 23 ASP Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 64 ASN Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 204 ASN Chi-restraints excluded: chain A residue 244 ILE Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 264 ILE Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 513 ILE Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 169 ASP Chi-restraints excluded: chain B residue 170 LYS Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 241 ASP Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 360 LYS Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain D residue 99 LEU Chi-restraints excluded: chain D residue 149 GLN Chi-restraints excluded: chain D residue 211 ASP Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 262 LYS Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain D residue 410 LEU Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 33 LYS Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 172 ASN Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 196 ASP Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 396 GLU Chi-restraints excluded: chain E residue 399 LYS Chi-restraints excluded: chain E residue 405 THR Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 535 LYS Chi-restraints excluded: chain E residue 538 ILE Chi-restraints excluded: chain E residue 543 GLN Chi-restraints excluded: chain E residue 548 ILE Chi-restraints excluded: chain G residue 19 GLN Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 171 MET Chi-restraints excluded: chain G residue 198 ILE Chi-restraints excluded: chain G residue 293 THR Chi-restraints excluded: chain G residue 350 THR Chi-restraints excluded: chain G residue 366 SER Chi-restraints excluded: chain G residue 547 ASP Chi-restraints excluded: chain G residue 559 ILE Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 169 LYS Chi-restraints excluded: chain H residue 172 HIS Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 246 VAL Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 349 CYS Chi-restraints excluded: chain H residue 355 MET Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 459 PHE Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain Q residue 41 MET Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 118 ILE Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 180 GLU Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 313 LEU Chi-restraints excluded: chain Q residue 320 VAL Chi-restraints excluded: chain Q residue 336 CYS Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 469 LEU Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Q residue 546 MET Chi-restraints excluded: chain Z residue 19 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 48 ASP Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Z residue 189 LEU Chi-restraints excluded: chain Z residue 221 HIS Chi-restraints excluded: chain Z residue 242 TYR Chi-restraints excluded: chain Z residue 248 ASN Chi-restraints excluded: chain Z residue 523 ILE Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 82 ILE Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 114 GLU Chi-restraints excluded: chain a residue 159 ILE Chi-restraints excluded: chain a residue 188 LYS Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 262 ILE Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 347 GLU Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 34 LYS Chi-restraints excluded: chain b residue 202 LYS Chi-restraints excluded: chain b residue 241 ASP Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 288 GLN Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 346 ILE Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 410 VAL Chi-restraints excluded: chain b residue 439 GLN Chi-restraints excluded: chain b residue 463 ILE Chi-restraints excluded: chain d residue 7 SER Chi-restraints excluded: chain d residue 55 ILE Chi-restraints excluded: chain d residue 88 GLU Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 165 GLN Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 315 ASP Chi-restraints excluded: chain d residue 353 ILE Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 475 ASN Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 479 ASN Chi-restraints excluded: chain e residue 78 ASP Chi-restraints excluded: chain e residue 212 MET Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 373 LYS Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 427 LEU Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 512 VAL Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 532 ILE Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 78 MET Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 137 LYS Chi-restraints excluded: chain g residue 230 VAL Chi-restraints excluded: chain g residue 310 LEU Chi-restraints excluded: chain g residue 544 ILE Chi-restraints excluded: chain g residue 578 CYS Chi-restraints excluded: chain g residue 587 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 134 SER Chi-restraints excluded: chain h residue 220 PHE Chi-restraints excluded: chain h residue 255 ASP Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 342 LYS Chi-restraints excluded: chain h residue 355 MET Chi-restraints excluded: chain h residue 409 ILE Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 470 LEU Chi-restraints excluded: chain h residue 481 VAL Chi-restraints excluded: chain h residue 482 VAL Chi-restraints excluded: chain h residue 488 ILE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 150 SER Chi-restraints excluded: chain p residue 184 SER Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 234 LEU Chi-restraints excluded: chain q residue 49 CYS Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain q residue 118 ILE Chi-restraints excluded: chain q residue 152 ASP Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 239 LEU Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 332 LEU Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 352 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 371 PHE Chi-restraints excluded: chain q residue 472 ASN Chi-restraints excluded: chain q residue 520 MET Chi-restraints excluded: chain z residue 15 ARG Chi-restraints excluded: chain z residue 85 GLU Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 358 THR Chi-restraints excluded: chain z residue 359 ILE Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 862 random chunks: chunk 513 optimal weight: 2.9990 chunk 331 optimal weight: 4.9990 chunk 496 optimal weight: 0.8980 chunk 250 optimal weight: 0.2980 chunk 163 optimal weight: 2.9990 chunk 160 optimal weight: 6.9990 chunk 528 optimal weight: 0.7980 chunk 566 optimal weight: 5.9990 chunk 410 optimal weight: 6.9990 chunk 77 optimal weight: 6.9990 chunk 653 optimal weight: 0.1980 overall best weight: 1.0382 ------------------------------------------------------------------------------- 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 204 ASN A 209 HIS B 79 ASN ** B 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 18 GLN ** D 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 461 ASN E 210 ASN ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 190 GLN ** a 380 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 4 GLN b 9 GLN ** b 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 238 GLN d 251 ASN h 25 GLN ** h 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 245 ASN q 311 HIS ** z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 526 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7710 moved from start: 0.7971 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 67820 Z= 0.213 Angle : 0.656 11.466 91537 Z= 0.322 Chirality : 0.043 0.230 10905 Planarity : 0.004 0.058 11720 Dihedral : 5.768 133.526 9372 Min Nonbonded Distance : 1.711 Molprobity Statistics. All-atom Clashscore : 11.92 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.20 % Favored : 95.75 % Rotamer: Outliers : 4.01 % Allowed : 24.55 % Favored : 71.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % 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: -0.19 (0.09), residues: 8643 helix: 0.89 (0.08), residues: 4232 sheet: -0.52 (0.16), residues: 1016 loop : -1.26 (0.10), residues: 3395 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP H 478 HIS 0.008 0.001 HIS A 209 PHE 0.019 0.001 PHE H 459 TYR 0.032 0.001 TYR g 163 ARG 0.011 0.001 ARG A 506 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2300 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 2005 time to evaluate : 5.925 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 14 PHE cc_start: 0.7957 (m-10) cc_final: 0.7563 (m-10) REVERT: A 72 LEU cc_start: 0.8801 (mt) cc_final: 0.8513 (mm) REVERT: A 110 LYS cc_start: 0.8376 (tppp) cc_final: 0.8092 (ttmt) REVERT: A 164 MET cc_start: 0.8177 (mmm) cc_final: 0.7135 (mpp) REVERT: A 197 LYS cc_start: 0.8393 (ttpt) cc_final: 0.8040 (mtpp) REVERT: A 230 SER cc_start: 0.8737 (t) cc_final: 0.8235 (m) REVERT: A 235 LYS cc_start: 0.8499 (mptt) cc_final: 0.8276 (mptt) REVERT: A 241 ASN cc_start: 0.8406 (t0) cc_final: 0.7955 (t0) REVERT: A 244 ILE cc_start: 0.8520 (OUTLIER) cc_final: 0.8191 (tp) REVERT: A 248 ASP cc_start: 0.7928 (m-30) cc_final: 0.7634 (m-30) REVERT: A 252 GLN cc_start: 0.8012 (mt0) cc_final: 0.7424 (mp10) REVERT: A 253 LYS cc_start: 0.8493 (ttpp) cc_final: 0.8236 (ttpp) REVERT: A 276 ARG cc_start: 0.7862 (tpp-160) cc_final: 0.7658 (tpp-160) REVERT: A 283 GLU cc_start: 0.8122 (tp30) cc_final: 0.7888 (tp30) REVERT: A 300 LYS cc_start: 0.8414 (mppt) cc_final: 0.8096 (mmmt) REVERT: A 303 ASP cc_start: 0.7979 (p0) cc_final: 0.7744 (p0) REVERT: A 312 GLU cc_start: 0.7888 (pp20) cc_final: 0.7545 (tm-30) REVERT: A 322 LYS cc_start: 0.8383 (mtmm) cc_final: 0.8182 (mtmm) REVERT: A 359 ASP cc_start: 0.7823 (m-30) cc_final: 0.7582 (t0) REVERT: A 392 ASP cc_start: 0.7029 (p0) cc_final: 0.6454 (p0) REVERT: A 396 ASP cc_start: 0.7440 (m-30) cc_final: 0.6855 (m-30) REVERT: A 444 GLU cc_start: 0.7628 (mm-30) cc_final: 0.6859 (mm-30) REVERT: A 472 GLU cc_start: 0.6548 (tp30) cc_final: 0.6287 (tp30) REVERT: A 476 LYS cc_start: 0.8319 (mttt) cc_final: 0.7829 (mtpp) REVERT: A 493 LYS cc_start: 0.8219 (OUTLIER) cc_final: 0.7880 (tptp) REVERT: B 11 THR cc_start: 0.8472 (m) cc_final: 0.7727 (p) REVERT: B 27 ILE cc_start: 0.7840 (mt) cc_final: 0.7071 (mm) REVERT: B 31 ASP cc_start: 0.7319 (m-30) cc_final: 0.6935 (m-30) REVERT: B 34 LYS cc_start: 0.8199 (OUTLIER) cc_final: 0.7895 (mtmm) REVERT: B 43 ASP cc_start: 0.7482 (m-30) cc_final: 0.7231 (m-30) REVERT: B 59 ASP cc_start: 0.7092 (m-30) cc_final: 0.6798 (m-30) REVERT: B 86 ASP cc_start: 0.7634 (p0) cc_final: 0.7298 (p0) REVERT: B 107 GLU cc_start: 0.7475 (tt0) cc_final: 0.7154 (tt0) REVERT: B 111 ASP cc_start: 0.7543 (t0) cc_final: 0.7319 (t0) REVERT: B 146 LYS cc_start: 0.8147 (mmmm) cc_final: 0.7859 (mtpp) REVERT: B 170 LYS cc_start: 0.7802 (OUTLIER) cc_final: 0.7538 (ptpp) REVERT: B 187 SER cc_start: 0.8765 (t) cc_final: 0.8092 (p) REVERT: B 209 ASP cc_start: 0.6925 (p0) cc_final: 0.6260 (p0) REVERT: B 212 PHE cc_start: 0.7915 (t80) cc_final: 0.7324 (t80) REVERT: B 295 GLU cc_start: 0.7716 (tp30) cc_final: 0.7416 (tp30) REVERT: B 344 GLU cc_start: 0.7716 (tt0) cc_final: 0.7416 (tt0) REVERT: B 365 CYS cc_start: 0.8415 (p) cc_final: 0.8134 (p) REVERT: B 381 GLU cc_start: 0.7717 (tm-30) cc_final: 0.7436 (tm-30) REVERT: B 431 GLU cc_start: 0.8124 (mt-10) cc_final: 0.7719 (mt-10) REVERT: B 473 ASP cc_start: 0.7682 (t0) cc_final: 0.7239 (t0) REVERT: B 489 GLU cc_start: 0.7015 (mm-30) cc_final: 0.6624 (mm-30) REVERT: B 518 ARG cc_start: 0.7839 (mtp85) cc_final: 0.7633 (ttm-80) REVERT: D 80 GLU cc_start: 0.7585 (mm-30) cc_final: 0.6901 (tp30) REVERT: D 86 ASP cc_start: 0.7933 (t70) cc_final: 0.7546 (t0) REVERT: D 123 SER cc_start: 0.8133 (m) cc_final: 0.7750 (t) REVERT: D 184 GLU cc_start: 0.6161 (tp30) cc_final: 0.5762 (pm20) REVERT: D 193 ASP cc_start: 0.7843 (t0) cc_final: 0.7593 (t0) REVERT: D 205 ASP cc_start: 0.8497 (m-30) cc_final: 0.8070 (m-30) REVERT: D 206 ASP cc_start: 0.8089 (m-30) cc_final: 0.7660 (m-30) REVERT: D 264 LEU cc_start: 0.8335 (mm) cc_final: 0.8036 (mt) REVERT: D 266 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7649 (tp30) REVERT: D 298 ASN cc_start: 0.8328 (t0) cc_final: 0.7993 (t0) REVERT: D 319 GLU cc_start: 0.7975 (mm-30) cc_final: 0.7516 (mp0) REVERT: D 346 SER cc_start: 0.8855 (t) cc_final: 0.8238 (p) REVERT: D 351 GLU cc_start: 0.7268 (tt0) cc_final: 0.6806 (tp30) REVERT: D 385 MET cc_start: 0.7128 (mmm) cc_final: 0.6879 (mmm) REVERT: D 407 GLU cc_start: 0.7734 (tm-30) cc_final: 0.7078 (tm-30) REVERT: D 436 GLN cc_start: 0.7629 (mt0) cc_final: 0.7278 (mt0) REVERT: D 456 GLU cc_start: 0.7960 (tp30) cc_final: 0.7739 (mm-30) REVERT: E 27 ARG cc_start: 0.7986 (mpp80) cc_final: 0.7773 (mpp80) REVERT: E 39 LYS cc_start: 0.8422 (mttm) cc_final: 0.8051 (mtmm) REVERT: E 45 GLU cc_start: 0.7390 (mt-10) cc_final: 0.7032 (mp0) REVERT: E 99 GLU cc_start: 0.7223 (mm-30) cc_final: 0.6971 (mm-30) REVERT: E 112 ASP cc_start: 0.7818 (t70) cc_final: 0.7547 (t0) REVERT: E 127 SER cc_start: 0.8281 (m) cc_final: 0.7741 (t) REVERT: E 131 ASP cc_start: 0.7685 (m-30) cc_final: 0.7356 (m-30) REVERT: E 206 GLU cc_start: 0.7245 (mm-30) cc_final: 0.6389 (tp30) REVERT: E 236 ASP cc_start: 0.7813 (m-30) cc_final: 0.7371 (m-30) REVERT: E 277 GLU cc_start: 0.8355 (OUTLIER) cc_final: 0.8023 (mp0) REVERT: E 280 LYS cc_start: 0.8872 (ptmm) cc_final: 0.8532 (ptmm) REVERT: E 282 LYS cc_start: 0.8828 (tppt) cc_final: 0.8232 (mmmm) REVERT: E 284 LYS cc_start: 0.8411 (ptmt) cc_final: 0.8097 (ptmm) REVERT: E 286 LYS cc_start: 0.8348 (mmmt) cc_final: 0.7804 (mmmt) REVERT: E 290 SER cc_start: 0.8742 (m) cc_final: 0.8465 (t) REVERT: E 304 ASP cc_start: 0.8020 (m-30) cc_final: 0.7724 (t0) REVERT: E 328 ASP cc_start: 0.8034 (p0) cc_final: 0.7427 (p0) REVERT: E 330 GLU cc_start: 0.8026 (mm-30) cc_final: 0.7799 (mp0) REVERT: E 336 LEU cc_start: 0.8064 (tp) cc_final: 0.7795 (tt) REVERT: E 391 ARG cc_start: 0.7894 (tpp80) cc_final: 0.7602 (tpp80) REVERT: E 405 THR cc_start: 0.9214 (OUTLIER) cc_final: 0.8819 (p) REVERT: E 418 GLU cc_start: 0.7456 (tm-30) cc_final: 0.6926 (tp30) REVERT: E 425 ASP cc_start: 0.7361 (m-30) cc_final: 0.7019 (m-30) REVERT: E 457 GLU cc_start: 0.8207 (mm-30) cc_final: 0.7646 (tp30) REVERT: E 461 GLN cc_start: 0.7679 (tm-30) cc_final: 0.6958 (tm-30) REVERT: E 490 ASP cc_start: 0.7411 (p0) cc_final: 0.7168 (p0) REVERT: E 522 MET cc_start: 0.8226 (mmt) cc_final: 0.7935 (mmt) REVERT: G 8 MET cc_start: 0.7696 (pmm) cc_final: 0.6817 (ptt) REVERT: G 19 GLN cc_start: 0.7542 (OUTLIER) cc_final: 0.7265 (mp10) REVERT: G 33 ASP cc_start: 0.8221 (t70) cc_final: 0.7972 (t0) REVERT: G 67 GLU cc_start: 0.7802 (mm-30) cc_final: 0.7419 (mp0) REVERT: G 78 MET cc_start: 0.8137 (mmm) cc_final: 0.7733 (mmt) REVERT: G 80 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7425 (mm-30) REVERT: G 86 ASP cc_start: 0.8162 (t0) cc_final: 0.7596 (t0) REVERT: G 87 GLU cc_start: 0.6988 (mp0) cc_final: 0.6599 (mp0) REVERT: G 102 GLU cc_start: 0.7436 (tp30) cc_final: 0.6888 (tp30) REVERT: G 113 GLU cc_start: 0.7562 (pp20) cc_final: 0.6976 (pp20) REVERT: G 151 MET cc_start: 0.7887 (tpp) cc_final: 0.7512 (tpp) REVERT: G 153 LYS cc_start: 0.8703 (ptmt) cc_final: 0.8391 (mtpp) REVERT: G 251 GLU cc_start: 0.7840 (mt-10) cc_final: 0.7352 (mm-30) REVERT: G 298 GLU cc_start: 0.7642 (tt0) cc_final: 0.7111 (tt0) REVERT: G 322 LYS cc_start: 0.8083 (pptt) cc_final: 0.7625 (pttm) REVERT: G 509 MET cc_start: 0.8248 (mmt) cc_final: 0.7892 (mmt) REVERT: G 510 GLU cc_start: 0.7553 (pt0) cc_final: 0.7249 (tt0) REVERT: G 548 LYS cc_start: 0.8583 (mttt) cc_final: 0.7747 (mttt) REVERT: G 550 LYS cc_start: 0.8065 (mmtm) cc_final: 0.7720 (ptpp) REVERT: G 552 VAL cc_start: 0.8670 (p) cc_final: 0.8336 (m) REVERT: G 588 SER cc_start: 0.8566 (p) cc_final: 0.8203 (p) REVERT: H 21 GLN cc_start: 0.6868 (pm20) cc_final: 0.6321 (pm20) REVERT: H 72 LEU cc_start: 0.8473 (mt) cc_final: 0.8198 (mm) REVERT: H 93 GLU cc_start: 0.7221 (mm-30) cc_final: 0.6768 (tm-30) REVERT: H 107 GLU cc_start: 0.7564 (tp30) cc_final: 0.7009 (tp30) REVERT: H 111 GLU cc_start: 0.8121 (tp30) cc_final: 0.7904 (mm-30) REVERT: H 139 LYS cc_start: 0.7704 (tptt) cc_final: 0.7361 (tptm) REVERT: H 159 GLU cc_start: 0.3477 (mp0) cc_final: 0.1348 (pt0) REVERT: H 170 LEU cc_start: 0.8691 (mm) cc_final: 0.8347 (tp) REVERT: H 197 LYS cc_start: 0.8192 (mttt) cc_final: 0.7812 (mttt) REVERT: H 235 LYS cc_start: 0.8612 (tttt) cc_final: 0.7855 (mttp) REVERT: H 249 GLU cc_start: 0.7297 (mp0) cc_final: 0.7050 (mp0) REVERT: H 258 GLU cc_start: 0.5723 (mt-10) cc_final: 0.5491 (mt-10) REVERT: H 283 ARG cc_start: 0.8234 (tpp80) cc_final: 0.7947 (tpp-160) REVERT: H 295 SER cc_start: 0.8065 (m) cc_final: 0.7758 (p) REVERT: H 297 LEU cc_start: 0.8847 (mp) cc_final: 0.8410 (mm) REVERT: H 323 MET cc_start: 0.8316 (tpp) cc_final: 0.8092 (tpp) REVERT: H 419 GLU cc_start: 0.7005 (tm-30) cc_final: 0.6767 (tm-30) REVERT: H 447 GLU cc_start: 0.8293 (pp20) cc_final: 0.7360 (pp20) REVERT: H 451 ARG cc_start: 0.8538 (tpp80) cc_final: 0.7708 (ttm170) REVERT: H 482 VAL cc_start: 0.8431 (t) cc_final: 0.7978 (m) REVERT: H 486 GLU cc_start: 0.7258 (tp30) cc_final: 0.6719 (tp30) REVERT: H 487 ASN cc_start: 0.7175 (t0) cc_final: 0.6847 (t0) REVERT: H 525 THR cc_start: 0.8658 (m) cc_final: 0.8153 (p) REVERT: Q 21 TYR cc_start: 0.8257 (m-80) cc_final: 0.8001 (m-80) REVERT: Q 36 ARG cc_start: 0.7742 (mtm-85) cc_final: 0.7452 (ttm170) REVERT: Q 37 GLU cc_start: 0.7908 (tp30) cc_final: 0.7447 (tp30) REVERT: Q 46 MET cc_start: 0.8349 (OUTLIER) cc_final: 0.8056 (ttt) REVERT: Q 67 ASP cc_start: 0.7121 (t0) cc_final: 0.6841 (t70) REVERT: Q 77 ILE cc_start: 0.8583 (mm) cc_final: 0.8293 (mt) REVERT: Q 87 MET cc_start: 0.7512 (mtp) cc_final: 0.7311 (mtm) REVERT: Q 90 GLU cc_start: 0.7907 (tp30) cc_final: 0.7264 (tp30) REVERT: Q 114 SER cc_start: 0.8088 (m) cc_final: 0.7566 (m) REVERT: Q 116 LYS cc_start: 0.8439 (tmtt) cc_final: 0.8121 (tmtt) REVERT: Q 120 MET cc_start: 0.7575 (ttm) cc_final: 0.7294 (ttm) REVERT: Q 159 LEU cc_start: 0.7292 (OUTLIER) cc_final: 0.7058 (mt) REVERT: Q 169 SER cc_start: 0.9071 (m) cc_final: 0.8798 (p) REVERT: Q 176 ASP cc_start: 0.7450 (OUTLIER) cc_final: 0.7193 (p0) REVERT: Q 269 ASN cc_start: 0.8886 (p0) cc_final: 0.8511 (p0) REVERT: Q 288 MET cc_start: 0.7756 (mmt) cc_final: 0.7548 (mmt) REVERT: Q 293 ASP cc_start: 0.7343 (m-30) cc_final: 0.6995 (m-30) REVERT: Q 313 LEU cc_start: 0.7979 (OUTLIER) cc_final: 0.7361 (mp) REVERT: Q 321 LEU cc_start: 0.8466 (OUTLIER) cc_final: 0.8012 (tp) REVERT: Q 339 THR cc_start: 0.8642 (m) cc_final: 0.8081 (p) REVERT: Q 361 MET cc_start: 0.8337 (pmm) cc_final: 0.7788 (ptp) REVERT: Q 387 ARG cc_start: 0.8736 (mmm-85) cc_final: 0.8528 (mmm-85) REVERT: Q 402 ASP cc_start: 0.7517 (m-30) cc_final: 0.7259 (m-30) REVERT: Q 427 GLU cc_start: 0.7772 (mp0) cc_final: 0.7456 (mm-30) REVERT: Q 450 LYS cc_start: 0.7996 (mmtm) cc_final: 0.7573 (mptt) REVERT: Q 469 LEU cc_start: 0.8696 (OUTLIER) cc_final: 0.8427 (pt) REVERT: Q 473 GLU cc_start: 0.7654 (mp0) cc_final: 0.7195 (mp0) REVERT: Q 515 GLU cc_start: 0.8424 (mm-30) cc_final: 0.8156 (mm-30) REVERT: Q 533 GLU cc_start: 0.7515 (mm-30) cc_final: 0.6922 (tp30) REVERT: Z 16 ASP cc_start: 0.7242 (m-30) cc_final: 0.6980 (m-30) REVERT: Z 43 LEU cc_start: 0.8689 (mm) cc_final: 0.8387 (tp) REVERT: Z 120 ASP cc_start: 0.7473 (t0) cc_final: 0.7119 (t0) REVERT: Z 123 GLU cc_start: 0.7329 (mm-30) cc_final: 0.6802 (mm-30) REVERT: Z 127 LYS cc_start: 0.8763 (mmmm) cc_final: 0.8417 (mttm) REVERT: Z 128 GLU cc_start: 0.7861 (mm-30) cc_final: 0.7446 (mt-10) REVERT: Z 131 LYS cc_start: 0.8217 (mttt) cc_final: 0.7996 (mtmt) REVERT: Z 135 GLU cc_start: 0.7397 (mt-10) cc_final: 0.7031 (mp0) REVERT: Z 163 ASP cc_start: 0.7478 (p0) cc_final: 0.6755 (p0) REVERT: Z 194 VAL cc_start: 0.8480 (t) cc_final: 0.8179 (p) REVERT: Z 216 ASP cc_start: 0.7827 (t0) cc_final: 0.7622 (t0) REVERT: Z 223 ASP cc_start: 0.7981 (p0) cc_final: 0.7685 (t0) REVERT: Z 232 TYR cc_start: 0.8030 (m-10) cc_final: 0.7719 (m-80) REVERT: Z 321 LYS cc_start: 0.8914 (mttp) cc_final: 0.8622 (mtmm) REVERT: Z 361 GLU cc_start: 0.7000 (pp20) cc_final: 0.6618 (pp20) REVERT: Z 362 GLU cc_start: 0.6262 (mm-30) cc_final: 0.5686 (mm-30) REVERT: Z 425 TYR cc_start: 0.8239 (t80) cc_final: 0.7712 (t80) REVERT: Z 439 LYS cc_start: 0.8733 (mmmt) cc_final: 0.8300 (mmmm) REVERT: Z 441 LYS cc_start: 0.8285 (mmmt) cc_final: 0.8007 (mmtt) REVERT: Z 465 ASP cc_start: 0.8035 (t0) cc_final: 0.7819 (t0) REVERT: Z 468 ASP cc_start: 0.7839 (m-30) cc_final: 0.7328 (m-30) REVERT: Z 492 ASP cc_start: 0.7968 (t70) cc_final: 0.7719 (t0) REVERT: Z 500 ASP cc_start: 0.7984 (m-30) cc_final: 0.7707 (m-30) REVERT: Z 532 GLU cc_start: 0.7421 (tt0) cc_final: 0.7058 (tm-30) REVERT: a 55 ASP cc_start: 0.7534 (m-30) cc_final: 0.7245 (t0) REVERT: a 85 GLU cc_start: 0.7515 (mt-10) cc_final: 0.7226 (mt-10) REVERT: a 88 GLN cc_start: 0.8160 (mm110) cc_final: 0.7953 (mm-40) REVERT: a 93 GLU cc_start: 0.6679 (OUTLIER) cc_final: 0.6174 (mp0) REVERT: a 107 GLU cc_start: 0.7536 (tp30) cc_final: 0.7129 (tp30) REVERT: a 114 GLU cc_start: 0.7596 (OUTLIER) cc_final: 0.6996 (mp0) REVERT: a 195 GLU cc_start: 0.6721 (tm-30) cc_final: 0.6420 (tm-30) REVERT: a 231 GLN cc_start: 0.8031 (mp10) cc_final: 0.7799 (mp10) REVERT: a 271 GLU cc_start: 0.7489 (tt0) cc_final: 0.7219 (tt0) REVERT: a 294 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.6779 (mp10) REVERT: a 360 GLU cc_start: 0.7327 (tm-30) cc_final: 0.6451 (tm-30) REVERT: a 396 ASP cc_start: 0.7467 (m-30) cc_final: 0.7118 (m-30) REVERT: a 397 GLU cc_start: 0.6640 (tp30) cc_final: 0.5823 (tp30) REVERT: a 472 GLU cc_start: 0.7317 (mt-10) cc_final: 0.7055 (mt-10) REVERT: a 476 LYS cc_start: 0.7735 (mtmt) cc_final: 0.7475 (mmmm) REVERT: a 479 SER cc_start: 0.8796 (t) cc_final: 0.8337 (p) REVERT: a 503 ASP cc_start: 0.7515 (t0) cc_final: 0.7033 (t0) REVERT: a 542 ASP cc_start: 0.7884 (t0) cc_final: 0.7353 (t0) REVERT: b 66 SER cc_start: 0.8433 (m) cc_final: 0.8007 (p) REVERT: b 79 ASN cc_start: 0.7731 (t0) cc_final: 0.7330 (t0) REVERT: b 152 ASP cc_start: 0.7892 (t70) cc_final: 0.7381 (t70) REVERT: b 167 SER cc_start: 0.8358 (p) cc_final: 0.8086 (t) REVERT: b 185 LYS cc_start: 0.9020 (mmmm) cc_final: 0.8706 (mmmm) REVERT: b 202 LYS cc_start: 0.8451 (OUTLIER) cc_final: 0.8161 (ptpp) REVERT: b 205 ASP cc_start: 0.8115 (t0) cc_final: 0.7623 (t0) REVERT: b 217 LYS cc_start: 0.8781 (ptmm) cc_final: 0.8540 (ptpp) REVERT: b 289 LEU cc_start: 0.8552 (tp) cc_final: 0.8154 (tp) REVERT: b 307 GLU cc_start: 0.7965 (pt0) cc_final: 0.7581 (pt0) REVERT: b 315 GLU cc_start: 0.7616 (tp30) cc_final: 0.6985 (tp30) REVERT: b 324 GLU cc_start: 0.8078 (pt0) cc_final: 0.7728 (pm20) REVERT: b 339 GLU cc_start: 0.7275 (mp0) cc_final: 0.6956 (pm20) REVERT: b 375 GLN cc_start: 0.7622 (mm-40) cc_final: 0.7383 (mm-40) REVERT: b 379 GLU cc_start: 0.7511 (tp30) cc_final: 0.7136 (tp30) REVERT: b 418 GLU cc_start: 0.7357 (mm-30) cc_final: 0.7022 (mm-30) REVERT: b 451 ASP cc_start: 0.7859 (t0) cc_final: 0.7542 (t0) REVERT: b 454 GLU cc_start: 0.7352 (tp30) cc_final: 0.7030 (tp30) REVERT: b 458 LYS cc_start: 0.7674 (mtmt) cc_final: 0.7419 (mtmt) REVERT: b 489 GLU cc_start: 0.7745 (mt-10) cc_final: 0.7419 (pt0) REVERT: d 14 LYS cc_start: 0.8726 (ptpt) cc_final: 0.8489 (ptpt) REVERT: d 36 ARG cc_start: 0.7962 (tmm160) cc_final: 0.7651 (ttp80) REVERT: d 45 ASP cc_start: 0.7843 (m-30) cc_final: 0.7411 (m-30) REVERT: d 54 GLU cc_start: 0.7755 (tp30) cc_final: 0.7522 (tp30) REVERT: d 58 SER cc_start: 0.8308 (t) cc_final: 0.7992 (p) REVERT: d 129 LYS cc_start: 0.8125 (tttt) cc_final: 0.7813 (ttmm) REVERT: d 146 ASP cc_start: 0.7496 (t0) cc_final: 0.7281 (t0) REVERT: d 189 VAL cc_start: 0.8726 (t) cc_final: 0.8494 (p) REVERT: d 193 ASP cc_start: 0.7761 (m-30) cc_final: 0.7437 (t70) REVERT: d 208 GLU cc_start: 0.7390 (mm-30) cc_final: 0.6967 (mm-30) REVERT: d 245 LYS cc_start: 0.8799 (pptt) cc_final: 0.8434 (pptt) REVERT: d 262 LYS cc_start: 0.7623 (mttt) cc_final: 0.7277 (mtpp) REVERT: d 277 LYS cc_start: 0.8024 (mmtp) cc_final: 0.7820 (mttt) REVERT: d 295 ASP cc_start: 0.7002 (t0) cc_final: 0.6554 (t0) REVERT: d 387 ILE cc_start: 0.8138 (mt) cc_final: 0.7737 (tp) REVERT: d 430 ARG cc_start: 0.7950 (ptp-110) cc_final: 0.7730 (ptp90) REVERT: d 456 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7318 (tp30) REVERT: d 497 ILE cc_start: 0.8080 (mm) cc_final: 0.7819 (mt) REVERT: e 39 LYS cc_start: 0.8318 (mttt) cc_final: 0.7479 (mttt) REVERT: e 48 LYS cc_start: 0.8567 (tttm) cc_final: 0.8271 (ttmt) REVERT: e 80 GLU cc_start: 0.7744 (tt0) cc_final: 0.7474 (tt0) REVERT: e 86 ASP cc_start: 0.7414 (m-30) cc_final: 0.7120 (m-30) REVERT: e 109 LYS cc_start: 0.8427 (tppp) cc_final: 0.7715 (tppp) REVERT: e 113 ASP cc_start: 0.7697 (m-30) cc_final: 0.7366 (m-30) REVERT: e 151 ASP cc_start: 0.7548 (m-30) cc_final: 0.7075 (m-30) REVERT: e 152 GLU cc_start: 0.8063 (mm-30) cc_final: 0.7617 (mm-30) REVERT: e 155 LYS cc_start: 0.7921 (mttt) cc_final: 0.7562 (mtmm) REVERT: e 159 SER cc_start: 0.8371 (m) cc_final: 0.8054 (p) REVERT: e 162 GLU cc_start: 0.7860 (tp30) cc_final: 0.7416 (tp30) REVERT: e 178 ASP cc_start: 0.7239 (m-30) cc_final: 0.6691 (t70) REVERT: e 236 ASP cc_start: 0.7491 (m-30) cc_final: 0.7144 (m-30) REVERT: e 268 LYS cc_start: 0.8579 (mmtt) cc_final: 0.8264 (mmmt) REVERT: e 284 LYS cc_start: 0.8572 (ptmm) cc_final: 0.8048 (ptpp) REVERT: e 308 GLU cc_start: 0.7507 (tt0) cc_final: 0.7285 (tt0) REVERT: e 311 ASP cc_start: 0.7484 (m-30) cc_final: 0.6772 (m-30) REVERT: e 327 PHE cc_start: 0.8957 (OUTLIER) cc_final: 0.8502 (m-80) REVERT: e 345 TRP cc_start: 0.8920 (m100) cc_final: 0.8692 (m100) REVERT: e 365 ARG cc_start: 0.7236 (ptt180) cc_final: 0.6973 (ptm160) REVERT: e 381 TYR cc_start: 0.8453 (p90) cc_final: 0.8213 (p90) REVERT: e 383 GLN cc_start: 0.8434 (tt0) cc_final: 0.8197 (tp40) REVERT: e 413 LYS cc_start: 0.7800 (tttm) cc_final: 0.7575 (tttm) REVERT: e 425 ASP cc_start: 0.7997 (t70) cc_final: 0.7507 (t0) REVERT: e 437 SER cc_start: 0.8345 (p) cc_final: 0.8034 (t) REVERT: e 503 LEU cc_start: 0.8273 (OUTLIER) cc_final: 0.7839 (mm) REVERT: e 522 MET cc_start: 0.8321 (mmt) cc_final: 0.7954 (mmt) REVERT: g 8 MET cc_start: 0.8069 (mmm) cc_final: 0.7602 (mtp) REVERT: g 9 ASN cc_start: 0.7703 (m-40) cc_final: 0.7195 (m110) REVERT: g 29 LYS cc_start: 0.8487 (mtpp) cc_final: 0.8227 (mtpp) REVERT: g 42 LYS cc_start: 0.9163 (mtpt) cc_final: 0.8960 (mttm) REVERT: g 44 MET cc_start: 0.8863 (mmm) cc_final: 0.8219 (mmt) REVERT: g 78 MET cc_start: 0.7257 (OUTLIER) cc_final: 0.6740 (mpp) REVERT: g 102 GLU cc_start: 0.7959 (tp30) cc_final: 0.6443 (tp30) REVERT: g 106 GLN cc_start: 0.8174 (tp40) cc_final: 0.7856 (tp40) REVERT: g 115 ASN cc_start: 0.8683 (t0) cc_final: 0.8202 (t0) REVERT: g 171 MET cc_start: 0.8004 (mmt) cc_final: 0.7684 (mmt) REVERT: g 205 ARG cc_start: 0.7935 (tpt90) cc_final: 0.7723 (tpt-90) REVERT: g 207 GLU cc_start: 0.7673 (tp30) cc_final: 0.7228 (tp30) REVERT: g 233 LYS cc_start: 0.8956 (mmmt) cc_final: 0.8624 (mmmm) REVERT: g 247 ASP cc_start: 0.8235 (m-30) cc_final: 0.7755 (m-30) REVERT: g 262 GLU cc_start: 0.7548 (pm20) cc_final: 0.7253 (pm20) REVERT: g 278 GLU cc_start: 0.8081 (tt0) cc_final: 0.7555 (tp30) REVERT: g 362 ASP cc_start: 0.5350 (OUTLIER) cc_final: 0.5077 (m-30) REVERT: g 499 GLN cc_start: 0.8802 (pp30) cc_final: 0.8452 (pp30) REVERT: g 510 GLU cc_start: 0.7689 (tp30) cc_final: 0.7418 (mm-30) REVERT: g 529 SER cc_start: 0.8628 (m) cc_final: 0.8396 (p) REVERT: g 530 GLN cc_start: 0.8566 (pt0) cc_final: 0.8330 (pt0) REVERT: h 33 CYS cc_start: 0.7982 (OUTLIER) cc_final: 0.7554 (m) REVERT: h 71 LYS cc_start: 0.8712 (ttmm) cc_final: 0.8486 (ttmm) REVERT: h 85 ASP cc_start: 0.7946 (m-30) cc_final: 0.7568 (t0) REVERT: h 117 GLU cc_start: 0.7791 (mm-30) cc_final: 0.7473 (mm-30) REVERT: h 161 CYS cc_start: 0.8792 (t) cc_final: 0.8463 (t) REVERT: h 197 LYS cc_start: 0.8693 (mtpt) cc_final: 0.8414 (mtpt) REVERT: h 224 PHE cc_start: 0.8492 (t80) cc_final: 0.8187 (t80) REVERT: h 255 ASP cc_start: 0.4557 (OUTLIER) cc_final: 0.2003 (p0) REVERT: h 270 ILE cc_start: 0.8870 (mm) cc_final: 0.8531 (tp) REVERT: h 292 ILE cc_start: 0.8762 (mm) cc_final: 0.8457 (mt) REVERT: h 323 MET cc_start: 0.8523 (tpp) cc_final: 0.8293 (tpp) REVERT: h 327 ILE cc_start: 0.8265 (mm) cc_final: 0.7950 (mm) REVERT: h 340 ASP cc_start: 0.7072 (t0) cc_final: 0.6447 (t0) REVERT: h 342 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.7731 (mppt) REVERT: h 355 MET cc_start: 0.7592 (OUTLIER) cc_final: 0.7335 (ptm) REVERT: h 356 GLN cc_start: 0.8283 (pt0) cc_final: 0.7984 (tt0) REVERT: h 466 ASN cc_start: 0.8188 (m-40) cc_final: 0.7636 (m110) REVERT: h 473 SER cc_start: 0.8582 (m) cc_final: 0.8372 (p) REVERT: h 498 GLU cc_start: 0.7551 (mt-10) cc_final: 0.7119 (mt-10) REVERT: h 501 LEU cc_start: 0.8022 (tp) cc_final: 0.7743 (tp) REVERT: p 56 LEU cc_start: 0.7746 (mp) cc_final: 0.7530 (mp) REVERT: p 57 GLU cc_start: 0.6638 (mp0) cc_final: 0.5960 (mm-30) REVERT: p 61 LEU cc_start: 0.7837 (tp) cc_final: 0.7478 (pp) REVERT: p 65 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7549 (mp0) REVERT: p 83 ARG cc_start: 0.6562 (mpt-90) cc_final: 0.6234 (mpt-90) REVERT: p 89 LYS cc_start: 0.7789 (tppt) cc_final: 0.7540 (tppt) REVERT: p 93 ARG cc_start: 0.8044 (mtp180) cc_final: 0.7462 (mmt-90) REVERT: p 159 SER cc_start: 0.8536 (t) cc_final: 0.7985 (p) REVERT: p 166 GLU cc_start: 0.7708 (pm20) cc_final: 0.7482 (pm20) REVERT: p 171 GLU cc_start: 0.7740 (tt0) cc_final: 0.7482 (tt0) REVERT: p 196 GLU cc_start: 0.6964 (tm-30) cc_final: 0.6591 (tm-30) REVERT: p 231 ASP cc_start: 0.7697 (t0) cc_final: 0.7334 (t0) REVERT: q 7 GLN cc_start: 0.8052 (tt0) cc_final: 0.7589 (pp30) REVERT: q 41 MET cc_start: 0.7511 (mtp) cc_final: 0.7282 (ttm) REVERT: q 67 ASP cc_start: 0.7757 (m-30) cc_final: 0.7339 (m-30) REVERT: q 154 ASN cc_start: 0.8770 (t0) cc_final: 0.8553 (t0) REVERT: q 158 GLU cc_start: 0.7509 (tp30) cc_final: 0.7049 (tp30) REVERT: q 162 MET cc_start: 0.6669 (tmm) cc_final: 0.6218 (tmm) REVERT: q 180 GLU cc_start: 0.7289 (tp30) cc_final: 0.6702 (mm-30) REVERT: q 184 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7242 (mm-30) REVERT: q 205 ASP cc_start: 0.8061 (m-30) cc_final: 0.7785 (t70) REVERT: q 235 HIS cc_start: 0.5555 (p90) cc_final: 0.5295 (p90) REVERT: q 260 GLU cc_start: 0.7554 (tp30) cc_final: 0.7208 (tp30) REVERT: q 280 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7271 (mm-30) REVERT: q 326 LYS cc_start: 0.8082 (tppt) cc_final: 0.7701 (tppt) REVERT: q 427 GLU cc_start: 0.7377 (mm-30) cc_final: 0.6805 (mm-30) REVERT: q 457 GLU cc_start: 0.7502 (tp30) cc_final: 0.7236 (tp30) REVERT: q 473 GLU cc_start: 0.8015 (mm-30) cc_final: 0.7769 (mm-30) REVERT: q 496 TYR cc_start: 0.8857 (m-80) cc_final: 0.8532 (m-80) REVERT: q 514 GLU cc_start: 0.8331 (tp30) cc_final: 0.8032 (tp30) REVERT: q 520 MET cc_start: 0.8709 (OUTLIER) cc_final: 0.8413 (mmp) REVERT: q 548 LYS cc_start: 0.8679 (tppp) cc_final: 0.8433 (tppp) REVERT: z 9 LYS cc_start: 0.9044 (mtpt) cc_final: 0.8771 (mtmm) REVERT: z 27 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6796 (mt-10) REVERT: z 110 GLN cc_start: 0.7577 (tt0) cc_final: 0.7376 (tt0) REVERT: z 120 ASP cc_start: 0.7471 (t0) cc_final: 0.7035 (t0) REVERT: z 130 MET cc_start: 0.8262 (mmp) cc_final: 0.8058 (mmp) REVERT: z 197 MET cc_start: 0.8095 (tpp) cc_final: 0.7683 (tpp) REVERT: z 198 GLN cc_start: 0.7671 (mm110) cc_final: 0.7303 (mm110) REVERT: z 216 ASP cc_start: 0.7624 (t0) cc_final: 0.7370 (t70) REVERT: z 217 HIS cc_start: 0.7217 (OUTLIER) cc_final: 0.5910 (m-70) REVERT: z 246 GLU cc_start: 0.7790 (tp30) cc_final: 0.7350 (tp30) REVERT: z 258 GLN cc_start: 0.7671 (mt0) cc_final: 0.7259 (tt0) REVERT: z 271 ASP cc_start: 0.7587 (m-30) cc_final: 0.6995 (m-30) REVERT: z 299 LYS cc_start: 0.8416 (mttt) cc_final: 0.7916 (mttt) REVERT: z 311 LYS cc_start: 0.8195 (mmtm) cc_final: 0.7771 (mmtm) REVERT: z 363 LYS cc_start: 0.8141 (mtmm) cc_final: 0.7622 (mtpp) REVERT: z 388 LEU cc_start: 0.8313 (mt) cc_final: 0.8042 (mt) REVERT: z 445 GLU cc_start: 0.7488 (tp30) cc_final: 0.7247 (tp30) REVERT: z 449 GLU cc_start: 0.8042 (mm-30) cc_final: 0.7472 (mm-30) REVERT: z 460 LYS cc_start: 0.8629 (mtpp) cc_final: 0.8277 (ttmm) REVERT: z 472 MET cc_start: 0.7594 (mtp) cc_final: 0.7348 (mtp) REVERT: z 475 ASP cc_start: 0.7344 (m-30) cc_final: 0.6848 (m-30) REVERT: z 482 ASP cc_start: 0.6647 (p0) cc_final: 0.6342 (t0) REVERT: z 492 ASP cc_start: 0.7923 (t70) cc_final: 0.7533 (t0) outliers start: 295 outliers final: 224 residues processed: 2167 average time/residue: 0.6781 time to fit residues: 2439.4771 Evaluate side-chains 2212 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 1961 time to evaluate : 5.785 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 23 ASP Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 244 ILE Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 264 ILE Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 513 ILE Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 34 LYS Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 169 ASP Chi-restraints excluded: chain B residue 170 LYS Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 241 ASP Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 360 LYS Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 463 ILE Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 56 ILE Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain D residue 169 PHE Chi-restraints excluded: chain D residue 211 ASP Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 262 LYS Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 490 THR Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain E residue 33 LYS Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 172 ASN Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 399 LYS Chi-restraints excluded: chain E residue 405 THR Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 487 SER Chi-restraints excluded: chain E residue 525 LEU Chi-restraints excluded: chain E residue 538 ILE Chi-restraints excluded: chain E residue 543 GLN Chi-restraints excluded: chain G residue 19 GLN Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 171 MET Chi-restraints excluded: chain G residue 198 ILE Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 293 THR Chi-restraints excluded: chain G residue 350 THR Chi-restraints excluded: chain G residue 366 SER Chi-restraints excluded: chain G residue 440 MET Chi-restraints excluded: chain G residue 559 ILE Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 169 LYS Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 246 VAL Chi-restraints excluded: chain H residue 327 ILE Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 349 CYS Chi-restraints excluded: chain H residue 355 MET Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 459 PHE Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain Q residue 41 MET Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 176 ASP Chi-restraints excluded: chain Q residue 180 GLU Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 219 ASN Chi-restraints excluded: chain Q residue 221 THR Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 272 GLU Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 313 LEU Chi-restraints excluded: chain Q residue 320 VAL Chi-restraints excluded: chain Q residue 321 LEU Chi-restraints excluded: chain Q residue 336 CYS Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 469 LEU Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Q residue 546 MET Chi-restraints excluded: chain Z residue 14 ARG Chi-restraints excluded: chain Z residue 19 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 48 ASP Chi-restraints excluded: chain Z residue 56 THR Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain Z residue 86 ILE 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 221 HIS Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 242 TYR Chi-restraints excluded: chain Z residue 294 VAL Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 523 ILE Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 52 MET Chi-restraints excluded: chain a residue 82 ILE Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 114 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 159 ILE Chi-restraints excluded: chain a residue 188 LYS Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 262 ILE Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 345 GLU Chi-restraints excluded: chain a residue 347 GLU Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 34 LYS Chi-restraints excluded: chain b residue 202 LYS Chi-restraints excluded: chain b residue 241 ASP Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 288 GLN Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 410 VAL Chi-restraints excluded: chain b residue 439 GLN Chi-restraints excluded: chain b residue 463 ILE Chi-restraints excluded: chain d residue 7 SER Chi-restraints excluded: chain d residue 35 ILE Chi-restraints excluded: chain d residue 55 ILE Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 165 GLN Chi-restraints excluded: chain d residue 188 ASN Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 353 ILE Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 479 ASN Chi-restraints excluded: chain e residue 78 ASP Chi-restraints excluded: chain e residue 190 SER Chi-restraints excluded: chain e residue 212 MET Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 427 LEU Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 512 VAL Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 532 ILE Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 78 MET Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 137 LYS Chi-restraints excluded: chain g residue 230 VAL Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 310 LEU Chi-restraints excluded: chain g residue 362 ASP Chi-restraints excluded: chain g residue 458 ASP Chi-restraints excluded: chain g residue 587 VAL Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 204 ILE Chi-restraints excluded: chain h residue 220 PHE Chi-restraints excluded: chain h residue 229 PHE Chi-restraints excluded: chain h residue 255 ASP Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 342 LYS Chi-restraints excluded: chain h residue 355 MET Chi-restraints excluded: chain h residue 409 ILE Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 470 LEU Chi-restraints excluded: chain h residue 481 VAL Chi-restraints excluded: chain h residue 482 VAL Chi-restraints excluded: chain h residue 488 ILE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain h residue 525 THR Chi-restraints excluded: chain p residue 150 SER Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain p residue 184 SER Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 234 LEU Chi-restraints excluded: chain p residue 236 MET Chi-restraints excluded: chain q residue 38 LEU Chi-restraints excluded: chain q residue 49 CYS Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 118 ILE Chi-restraints excluded: chain q residue 122 LEU Chi-restraints excluded: chain q residue 152 ASP Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 239 LEU Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 332 LEU Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 352 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 371 PHE Chi-restraints excluded: chain q residue 472 ASN Chi-restraints excluded: chain q residue 495 LEU Chi-restraints excluded: chain q residue 520 MET Chi-restraints excluded: chain z residue 85 GLU Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 163 ASP Chi-restraints excluded: chain z residue 169 VAL Chi-restraints excluded: chain z residue 217 HIS Chi-restraints excluded: chain z residue 358 THR Chi-restraints excluded: chain z residue 359 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 862 random chunks: chunk 755 optimal weight: 4.9990 chunk 795 optimal weight: 0.9990 chunk 726 optimal weight: 3.9990 chunk 774 optimal weight: 0.0370 chunk 465 optimal weight: 6.9990 chunk 337 optimal weight: 1.9990 chunk 607 optimal weight: 2.9990 chunk 237 optimal weight: 0.8980 chunk 699 optimal weight: 5.9990 chunk 732 optimal weight: 4.9990 chunk 771 optimal weight: 3.9990 overall best weight: 1.3864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 88 GLN A 209 HIS ** B 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 18 GLN ** D 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 432 ASN E 536 GLN G 240 ASN ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 380 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 9 GLN ** b 296 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 420 GLN b 439 GLN ** d 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 284 ASN d 475 ASN ** g 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 530 GLN h 25 GLN ** h 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 245 ASN h 311 ASN ** p 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 311 HIS ** z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 329 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7723 moved from start: 0.8085 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.175 67820 Z= 0.244 Angle : 0.666 11.290 91537 Z= 0.327 Chirality : 0.044 0.210 10905 Planarity : 0.004 0.058 11720 Dihedral : 5.743 134.450 9372 Min Nonbonded Distance : 1.698 Molprobity Statistics. All-atom Clashscore : 12.37 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.45 % Favored : 95.50 % Rotamer: Outliers : 4.05 % Allowed : 24.93 % Favored : 71.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % 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: -0.13 (0.09), residues: 8643 helix: 0.96 (0.08), residues: 4225 sheet: -0.50 (0.16), residues: 1038 loop : -1.24 (0.10), residues: 3380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP h 478 HIS 0.009 0.001 HIS A 209 PHE 0.023 0.001 PHE Q 526 TYR 0.022 0.001 TYR z 510 ARG 0.014 0.001 ARG z 78 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2284 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1986 time to evaluate : 5.872 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: A 14 PHE cc_start: 0.8011 (m-10) cc_final: 0.7624 (m-10) REVERT: A 34 MET cc_start: 0.8049 (mmm) cc_final: 0.7299 (mmm) REVERT: A 72 LEU cc_start: 0.8795 (mt) cc_final: 0.8441 (mm) REVERT: A 109 LEU cc_start: 0.7878 (OUTLIER) cc_final: 0.7623 (mt) REVERT: A 110 LYS cc_start: 0.8379 (tppp) cc_final: 0.8085 (ttmt) REVERT: A 197 LYS cc_start: 0.8388 (ttpt) cc_final: 0.8023 (mtpp) REVERT: A 230 SER cc_start: 0.8735 (t) cc_final: 0.8215 (m) REVERT: A 241 ASN cc_start: 0.8422 (t0) cc_final: 0.7972 (t0) REVERT: A 244 ILE cc_start: 0.8512 (OUTLIER) cc_final: 0.8195 (tp) REVERT: A 248 ASP cc_start: 0.7939 (m-30) cc_final: 0.7650 (m-30) REVERT: A 252 GLN cc_start: 0.7988 (mt0) cc_final: 0.7314 (mp10) REVERT: A 253 LYS cc_start: 0.8507 (ttpp) cc_final: 0.8198 (ttpp) REVERT: A 300 LYS cc_start: 0.8402 (mppt) cc_final: 0.8088 (mmmt) REVERT: A 312 GLU cc_start: 0.7932 (pp20) cc_final: 0.7585 (tm-30) REVERT: A 322 LYS cc_start: 0.8410 (mtmm) cc_final: 0.8176 (mtmm) REVERT: A 359 ASP cc_start: 0.7812 (m-30) cc_final: 0.7588 (t0) REVERT: A 392 ASP cc_start: 0.6881 (p0) cc_final: 0.6301 (p0) REVERT: A 396 ASP cc_start: 0.7387 (m-30) cc_final: 0.6792 (m-30) REVERT: A 444 GLU cc_start: 0.7651 (mm-30) cc_final: 0.6894 (mm-30) REVERT: A 472 GLU cc_start: 0.6530 (tp30) cc_final: 0.6238 (tp30) REVERT: A 476 LYS cc_start: 0.8309 (mttt) cc_final: 0.7812 (mtpp) REVERT: A 493 LYS cc_start: 0.8235 (OUTLIER) cc_final: 0.7857 (tppt) REVERT: A 508 LYS cc_start: 0.8607 (pptt) cc_final: 0.8016 (pptt) REVERT: A 532 LEU cc_start: 0.7442 (tp) cc_final: 0.7199 (tt) REVERT: A 544 MET cc_start: 0.7524 (tpp) cc_final: 0.7304 (tpp) REVERT: B 11 THR cc_start: 0.8460 (m) cc_final: 0.7716 (p) REVERT: B 27 ILE cc_start: 0.8082 (mt) cc_final: 0.7463 (mm) REVERT: B 31 ASP cc_start: 0.7346 (m-30) cc_final: 0.6947 (m-30) REVERT: B 34 LYS cc_start: 0.8192 (OUTLIER) cc_final: 0.7862 (mtmm) REVERT: B 43 ASP cc_start: 0.7507 (m-30) cc_final: 0.7206 (m-30) REVERT: B 59 ASP cc_start: 0.7082 (m-30) cc_final: 0.6748 (m-30) REVERT: B 86 ASP cc_start: 0.7643 (p0) cc_final: 0.7371 (p0) REVERT: B 111 ASP cc_start: 0.7561 (t0) cc_final: 0.7336 (t0) REVERT: B 146 LYS cc_start: 0.8163 (mmmm) cc_final: 0.7884 (mtpp) REVERT: B 170 LYS cc_start: 0.7825 (OUTLIER) cc_final: 0.7571 (ptpp) REVERT: B 187 SER cc_start: 0.8785 (t) cc_final: 0.8108 (p) REVERT: B 295 GLU cc_start: 0.7716 (tp30) cc_final: 0.7414 (tp30) REVERT: B 312 GLU cc_start: 0.7947 (pt0) cc_final: 0.7647 (pt0) REVERT: B 344 GLU cc_start: 0.7753 (tt0) cc_final: 0.7474 (tt0) REVERT: B 365 CYS cc_start: 0.8428 (p) cc_final: 0.8179 (p) REVERT: B 431 GLU cc_start: 0.8122 (mt-10) cc_final: 0.7716 (mt-10) REVERT: B 473 ASP cc_start: 0.7715 (t0) cc_final: 0.7275 (t0) REVERT: B 489 GLU cc_start: 0.6972 (mm-30) cc_final: 0.6608 (mm-30) REVERT: D 58 SER cc_start: 0.8657 (t) cc_final: 0.8315 (p) REVERT: D 80 GLU cc_start: 0.7630 (mm-30) cc_final: 0.6900 (tp30) REVERT: D 86 ASP cc_start: 0.7932 (t70) cc_final: 0.7552 (t0) REVERT: D 123 SER cc_start: 0.8135 (m) cc_final: 0.7763 (t) REVERT: D 193 ASP cc_start: 0.7852 (t0) cc_final: 0.7610 (t0) REVERT: D 196 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8591 (mp) REVERT: D 205 ASP cc_start: 0.8499 (m-30) cc_final: 0.8096 (m-30) REVERT: D 264 LEU cc_start: 0.8350 (mm) cc_final: 0.8054 (mt) REVERT: D 266 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7678 (tp30) REVERT: D 298 ASN cc_start: 0.8321 (t0) cc_final: 0.7986 (t0) REVERT: D 319 GLU cc_start: 0.7985 (mm-30) cc_final: 0.7597 (mp0) REVERT: D 346 SER cc_start: 0.8845 (t) cc_final: 0.8330 (m) REVERT: D 351 GLU cc_start: 0.7269 (tt0) cc_final: 0.6817 (tp30) REVERT: D 385 MET cc_start: 0.7275 (mmm) cc_final: 0.6974 (mmm) REVERT: D 407 GLU cc_start: 0.7751 (tm-30) cc_final: 0.7362 (tm-30) REVERT: D 436 GLN cc_start: 0.7634 (mt0) cc_final: 0.7272 (mt0) REVERT: D 456 GLU cc_start: 0.7962 (tp30) cc_final: 0.7733 (mm-30) REVERT: D 486 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.8142 (mtm180) REVERT: E 39 LYS cc_start: 0.8437 (mttm) cc_final: 0.8075 (mtmm) REVERT: E 45 GLU cc_start: 0.7403 (mt-10) cc_final: 0.7051 (mp0) REVERT: E 112 ASP cc_start: 0.7822 (t70) cc_final: 0.7560 (t0) REVERT: E 127 SER cc_start: 0.8286 (m) cc_final: 0.7728 (t) REVERT: E 131 ASP cc_start: 0.7684 (m-30) cc_final: 0.7350 (m-30) REVERT: E 196 ASP cc_start: 0.7326 (t0) cc_final: 0.6922 (t0) REVERT: E 236 ASP cc_start: 0.7851 (m-30) cc_final: 0.7455 (m-30) REVERT: E 256 LYS cc_start: 0.8456 (mmmm) cc_final: 0.8113 (mmtp) REVERT: E 277 GLU cc_start: 0.8286 (OUTLIER) cc_final: 0.7919 (mm-30) REVERT: E 280 LYS cc_start: 0.8891 (ptmm) cc_final: 0.8559 (ptmm) REVERT: E 282 LYS cc_start: 0.8820 (tppt) cc_final: 0.8269 (mmmm) REVERT: E 284 LYS cc_start: 0.8443 (ptmt) cc_final: 0.8122 (ptmm) REVERT: E 286 LYS cc_start: 0.8328 (mmmt) cc_final: 0.7772 (mmmt) REVERT: E 290 SER cc_start: 0.8811 (m) cc_final: 0.8595 (t) REVERT: E 304 ASP cc_start: 0.8054 (m-30) cc_final: 0.7727 (t0) REVERT: E 328 ASP cc_start: 0.8056 (p0) cc_final: 0.7690 (p0) REVERT: E 336 LEU cc_start: 0.8091 (tp) cc_final: 0.7842 (tt) REVERT: E 367 GLN cc_start: 0.8145 (mp10) cc_final: 0.7814 (pm20) REVERT: E 391 ARG cc_start: 0.7914 (tpp80) cc_final: 0.7529 (tpp80) REVERT: E 392 MET cc_start: 0.7941 (ttt) cc_final: 0.7649 (tpp) REVERT: E 405 THR cc_start: 0.9244 (OUTLIER) cc_final: 0.8801 (p) REVERT: E 418 GLU cc_start: 0.7496 (tm-30) cc_final: 0.6894 (tp30) REVERT: E 425 ASP cc_start: 0.7318 (m-30) cc_final: 0.7019 (m-30) REVERT: E 457 GLU cc_start: 0.8231 (mm-30) cc_final: 0.7852 (tp30) REVERT: E 461 GLN cc_start: 0.7748 (tm-30) cc_final: 0.7226 (tm-30) REVERT: E 490 ASP cc_start: 0.7419 (p0) cc_final: 0.7181 (p0) REVERT: E 522 MET cc_start: 0.8199 (mmt) cc_final: 0.7888 (mmt) REVERT: G 19 GLN cc_start: 0.7573 (OUTLIER) cc_final: 0.7304 (mp10) REVERT: G 33 ASP cc_start: 0.8228 (t70) cc_final: 0.7973 (t0) REVERT: G 67 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7420 (mp0) REVERT: G 78 MET cc_start: 0.8163 (mmm) cc_final: 0.7758 (mmt) REVERT: G 80 GLU cc_start: 0.7651 (mm-30) cc_final: 0.7427 (mm-30) REVERT: G 86 ASP cc_start: 0.8183 (t0) cc_final: 0.7633 (t0) REVERT: G 87 GLU cc_start: 0.7000 (mp0) cc_final: 0.6620 (mp0) REVERT: G 102 GLU cc_start: 0.7429 (tp30) cc_final: 0.6911 (tp30) REVERT: G 151 MET cc_start: 0.7892 (tpp) cc_final: 0.7333 (tpp) REVERT: G 153 LYS cc_start: 0.8713 (ptmt) cc_final: 0.8399 (mtpp) REVERT: G 234 MET cc_start: 0.8858 (mmm) cc_final: 0.7940 (mtt) REVERT: G 240 ASN cc_start: 0.8165 (OUTLIER) cc_final: 0.7788 (m110) REVERT: G 251 GLU cc_start: 0.7829 (mt-10) cc_final: 0.7344 (mm-30) REVERT: G 298 GLU cc_start: 0.7641 (tt0) cc_final: 0.7110 (tt0) REVERT: G 322 LYS cc_start: 0.8109 (pptt) cc_final: 0.7656 (pttm) REVERT: G 330 ARG cc_start: 0.8004 (mmt90) cc_final: 0.7402 (mmt90) REVERT: G 434 GLN cc_start: 0.7515 (pm20) cc_final: 0.7270 (pm20) REVERT: G 509 MET cc_start: 0.8255 (mmt) cc_final: 0.7927 (mmt) REVERT: G 510 GLU cc_start: 0.7582 (pt0) cc_final: 0.7262 (tt0) REVERT: G 548 LYS cc_start: 0.8555 (mttt) cc_final: 0.8180 (mttt) REVERT: G 550 LYS cc_start: 0.8089 (mmtm) cc_final: 0.7696 (mtmm) REVERT: G 588 SER cc_start: 0.8586 (p) cc_final: 0.8236 (p) REVERT: H 21 GLN cc_start: 0.6975 (pm20) cc_final: 0.6376 (pm20) REVERT: H 72 LEU cc_start: 0.8475 (mt) cc_final: 0.8209 (mm) REVERT: H 91 ASP cc_start: 0.8057 (t70) cc_final: 0.7704 (t0) REVERT: H 93 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6872 (tm-30) REVERT: H 107 GLU cc_start: 0.7518 (tp30) cc_final: 0.6995 (tp30) REVERT: H 139 LYS cc_start: 0.7659 (tptt) cc_final: 0.7363 (tptm) REVERT: H 159 GLU cc_start: 0.3742 (mp0) cc_final: 0.1143 (pt0) REVERT: H 170 LEU cc_start: 0.8661 (mm) cc_final: 0.8337 (tp) REVERT: H 195 ASP cc_start: 0.7383 (t70) cc_final: 0.6974 (t70) REVERT: H 197 LYS cc_start: 0.8079 (mttt) cc_final: 0.7626 (mttt) REVERT: H 201 ILE cc_start: 0.8769 (pt) cc_final: 0.8519 (mt) REVERT: H 235 LYS cc_start: 0.8626 (tttt) cc_final: 0.7886 (mttp) REVERT: H 249 GLU cc_start: 0.7366 (mp0) cc_final: 0.7015 (mp0) REVERT: H 258 GLU cc_start: 0.5978 (mt-10) cc_final: 0.5715 (mt-10) REVERT: H 283 ARG cc_start: 0.8243 (tpp80) cc_final: 0.7963 (tpp-160) REVERT: H 295 SER cc_start: 0.8049 (m) cc_final: 0.7735 (p) REVERT: H 297 LEU cc_start: 0.8895 (mp) cc_final: 0.8471 (mm) REVERT: H 322 ASP cc_start: 0.8660 (t0) cc_final: 0.8197 (t0) REVERT: H 419 GLU cc_start: 0.7041 (tm-30) cc_final: 0.6792 (tm-30) REVERT: H 447 GLU cc_start: 0.8340 (pp20) cc_final: 0.7298 (pp20) REVERT: H 482 VAL cc_start: 0.8440 (t) cc_final: 0.7982 (m) REVERT: H 486 GLU cc_start: 0.7251 (tp30) cc_final: 0.6745 (tp30) REVERT: H 487 ASN cc_start: 0.7196 (t0) cc_final: 0.6890 (t0) REVERT: H 525 THR cc_start: 0.8686 (m) cc_final: 0.8168 (p) REVERT: Q 21 TYR cc_start: 0.8289 (m-80) cc_final: 0.8053 (m-80) REVERT: Q 27 GLN cc_start: 0.7690 (tm-30) cc_final: 0.6933 (tm-30) REVERT: Q 36 ARG cc_start: 0.7753 (mtm-85) cc_final: 0.7446 (ttm170) REVERT: Q 37 GLU cc_start: 0.7900 (tp30) cc_final: 0.7461 (tp30) REVERT: Q 46 MET cc_start: 0.8342 (OUTLIER) cc_final: 0.8011 (ttt) REVERT: Q 77 ILE cc_start: 0.8591 (mm) cc_final: 0.8333 (mt) REVERT: Q 90 GLU cc_start: 0.7889 (tp30) cc_final: 0.7257 (tp30) REVERT: Q 114 SER cc_start: 0.8094 (m) cc_final: 0.7586 (m) REVERT: Q 116 LYS cc_start: 0.8442 (tmtt) cc_final: 0.8111 (tmtt) REVERT: Q 120 MET cc_start: 0.7580 (ttm) cc_final: 0.7307 (ttm) REVERT: Q 144 GLU cc_start: 0.7951 (mm-30) cc_final: 0.7673 (mm-30) REVERT: Q 169 SER cc_start: 0.9087 (m) cc_final: 0.8838 (p) REVERT: Q 176 ASP cc_start: 0.7583 (OUTLIER) cc_final: 0.7324 (p0) REVERT: Q 269 ASN cc_start: 0.8869 (p0) cc_final: 0.8523 (p0) REVERT: Q 288 MET cc_start: 0.7775 (mmt) cc_final: 0.7561 (mmt) REVERT: Q 293 ASP cc_start: 0.7348 (m-30) cc_final: 0.6999 (m-30) REVERT: Q 313 LEU cc_start: 0.7976 (OUTLIER) cc_final: 0.7435 (mp) REVERT: Q 321 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8020 (tp) REVERT: Q 328 GLU cc_start: 0.7908 (tp30) cc_final: 0.7342 (tp30) REVERT: Q 334 ARG cc_start: 0.7707 (mmm160) cc_final: 0.7483 (mmm160) REVERT: Q 339 THR cc_start: 0.8632 (m) cc_final: 0.8134 (p) REVERT: Q 361 MET cc_start: 0.8392 (pmm) cc_final: 0.7853 (ptp) REVERT: Q 387 ARG cc_start: 0.8744 (mmm-85) cc_final: 0.8534 (mmm-85) REVERT: Q 402 ASP cc_start: 0.7508 (m-30) cc_final: 0.7272 (m-30) REVERT: Q 427 GLU cc_start: 0.7888 (mp0) cc_final: 0.7601 (mp0) REVERT: Q 450 LYS cc_start: 0.7988 (mmtm) cc_final: 0.7572 (mptt) REVERT: Q 469 LEU cc_start: 0.8740 (OUTLIER) cc_final: 0.8537 (pt) REVERT: Q 473 GLU cc_start: 0.7664 (mp0) cc_final: 0.7219 (mp0) REVERT: Q 515 GLU cc_start: 0.8419 (mm-30) cc_final: 0.8136 (mm-30) REVERT: Q 533 GLU cc_start: 0.7517 (mm-30) cc_final: 0.6936 (tp30) REVERT: Z 16 ASP cc_start: 0.7154 (m-30) cc_final: 0.6892 (m-30) REVERT: Z 43 LEU cc_start: 0.8617 (mm) cc_final: 0.8323 (tp) REVERT: Z 58 ASP cc_start: 0.7480 (t0) cc_final: 0.7168 (t0) REVERT: Z 68 ILE cc_start: 0.8759 (OUTLIER) cc_final: 0.8431 (mt) REVERT: Z 120 ASP cc_start: 0.7504 (t0) cc_final: 0.7146 (t0) REVERT: Z 123 GLU cc_start: 0.7303 (mm-30) cc_final: 0.6780 (mm-30) REVERT: Z 127 LYS cc_start: 0.8771 (mmmm) cc_final: 0.8396 (mttm) REVERT: Z 128 GLU cc_start: 0.7892 (mm-30) cc_final: 0.7665 (mm-30) REVERT: Z 131 LYS cc_start: 0.8216 (mttt) cc_final: 0.8004 (mtpp) REVERT: Z 135 GLU cc_start: 0.7402 (mt-10) cc_final: 0.7047 (mp0) REVERT: Z 163 ASP cc_start: 0.7394 (p0) cc_final: 0.6692 (p0) REVERT: Z 194 VAL cc_start: 0.8488 (t) cc_final: 0.8190 (p) REVERT: Z 206 ASP cc_start: 0.8005 (m-30) cc_final: 0.7692 (m-30) REVERT: Z 216 ASP cc_start: 0.7823 (t0) cc_final: 0.7611 (t0) REVERT: Z 223 ASP cc_start: 0.8011 (p0) cc_final: 0.7646 (t0) REVERT: Z 232 TYR cc_start: 0.8080 (m-10) cc_final: 0.7748 (m-80) REVERT: Z 321 LYS cc_start: 0.8911 (mttp) cc_final: 0.8621 (mtmm) REVERT: Z 361 GLU cc_start: 0.7060 (pp20) cc_final: 0.6723 (pp20) REVERT: Z 362 GLU cc_start: 0.6266 (mm-30) cc_final: 0.5777 (mm-30) REVERT: Z 425 TYR cc_start: 0.8273 (t80) cc_final: 0.7695 (t80) REVERT: Z 439 LYS cc_start: 0.8811 (mmmt) cc_final: 0.8383 (mmmm) REVERT: Z 441 LYS cc_start: 0.8292 (mmmt) cc_final: 0.7948 (mmmt) REVERT: Z 468 ASP cc_start: 0.7846 (m-30) cc_final: 0.7398 (m-30) REVERT: Z 492 ASP cc_start: 0.8054 (t70) cc_final: 0.7790 (t0) REVERT: Z 493 LEU cc_start: 0.8620 (mp) cc_final: 0.8412 (mt) REVERT: Z 500 ASP cc_start: 0.7986 (m-30) cc_final: 0.7712 (m-30) REVERT: Z 532 GLU cc_start: 0.7428 (tt0) cc_final: 0.7059 (tm-30) REVERT: a 55 ASP cc_start: 0.7538 (m-30) cc_final: 0.7219 (t0) REVERT: a 85 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7238 (mt-10) REVERT: a 88 GLN cc_start: 0.8135 (mm110) cc_final: 0.7934 (mm-40) REVERT: a 93 GLU cc_start: 0.6717 (OUTLIER) cc_final: 0.6252 (mp0) REVERT: a 107 GLU cc_start: 0.7542 (tp30) cc_final: 0.7129 (tp30) REVERT: a 114 GLU cc_start: 0.7636 (OUTLIER) cc_final: 0.6936 (mp0) REVERT: a 231 GLN cc_start: 0.8119 (mp10) cc_final: 0.7845 (mp10) REVERT: a 271 GLU cc_start: 0.7516 (tt0) cc_final: 0.7242 (tt0) REVERT: a 294 GLN cc_start: 0.8441 (OUTLIER) cc_final: 0.6785 (mp10) REVERT: a 348 GLU cc_start: 0.7987 (tm-30) cc_final: 0.7772 (tm-30) REVERT: a 396 ASP cc_start: 0.7577 (m-30) cc_final: 0.7236 (m-30) REVERT: a 397 GLU cc_start: 0.6628 (tp30) cc_final: 0.5766 (tp30) REVERT: a 472 GLU cc_start: 0.7344 (mt-10) cc_final: 0.7068 (mt-10) REVERT: a 479 SER cc_start: 0.8856 (t) cc_final: 0.8382 (p) REVERT: a 503 ASP cc_start: 0.7594 (t0) cc_final: 0.7092 (t0) REVERT: a 542 ASP cc_start: 0.7897 (t0) cc_final: 0.7349 (t0) REVERT: a 544 MET cc_start: 0.8002 (ttp) cc_final: 0.7751 (ttp) REVERT: b 66 SER cc_start: 0.8440 (m) cc_final: 0.7984 (p) REVERT: b 79 ASN cc_start: 0.7731 (t0) cc_final: 0.7332 (t0) REVERT: b 152 ASP cc_start: 0.7894 (t70) cc_final: 0.7375 (t70) REVERT: b 167 SER cc_start: 0.8365 (p) cc_final: 0.8152 (t) REVERT: b 185 LYS cc_start: 0.9018 (mmmm) cc_final: 0.8718 (mmmm) REVERT: b 202 LYS cc_start: 0.8453 (OUTLIER) cc_final: 0.8171 (ptpp) REVERT: b 205 ASP cc_start: 0.8143 (t0) cc_final: 0.7648 (t0) REVERT: b 217 LYS cc_start: 0.8769 (ptmm) cc_final: 0.8531 (ptpp) REVERT: b 289 LEU cc_start: 0.8561 (tp) cc_final: 0.8148 (tp) REVERT: b 291 TYR cc_start: 0.7520 (m-80) cc_final: 0.7256 (m-80) REVERT: b 307 GLU cc_start: 0.7981 (pt0) cc_final: 0.7561 (pt0) REVERT: b 315 GLU cc_start: 0.7636 (tp30) cc_final: 0.7032 (tp30) REVERT: b 324 GLU cc_start: 0.8090 (pt0) cc_final: 0.7708 (pm20) REVERT: b 339 GLU cc_start: 0.7358 (mp0) cc_final: 0.7048 (pm20) REVERT: b 379 GLU cc_start: 0.7557 (tp30) cc_final: 0.7176 (tp30) REVERT: b 418 GLU cc_start: 0.7330 (mm-30) cc_final: 0.7108 (mm-30) REVERT: b 451 ASP cc_start: 0.7869 (t0) cc_final: 0.7541 (t0) REVERT: b 454 GLU cc_start: 0.7404 (tp30) cc_final: 0.7012 (tp30) REVERT: b 458 LYS cc_start: 0.7717 (mtmt) cc_final: 0.7412 (mtmt) REVERT: b 489 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7427 (pt0) REVERT: d 14 LYS cc_start: 0.8703 (ptpt) cc_final: 0.8467 (ptpt) REVERT: d 36 ARG cc_start: 0.7965 (tmm160) cc_final: 0.7650 (ttp80) REVERT: d 45 ASP cc_start: 0.7844 (m-30) cc_final: 0.7554 (m-30) REVERT: d 54 GLU cc_start: 0.7748 (tp30) cc_final: 0.7531 (tp30) REVERT: d 58 SER cc_start: 0.8353 (t) cc_final: 0.8046 (p) REVERT: d 66 LYS cc_start: 0.8761 (ttmm) cc_final: 0.8550 (ttmm) REVERT: d 122 ASP cc_start: 0.7071 (p0) cc_final: 0.6825 (p0) REVERT: d 129 LYS cc_start: 0.8125 (tttt) cc_final: 0.7806 (ttmm) REVERT: d 146 ASP cc_start: 0.7531 (t0) cc_final: 0.7321 (t0) REVERT: d 189 VAL cc_start: 0.8747 (t) cc_final: 0.8498 (p) REVERT: d 208 GLU cc_start: 0.7435 (mm-30) cc_final: 0.7014 (mm-30) REVERT: d 245 LYS cc_start: 0.8801 (pptt) cc_final: 0.8361 (pptt) REVERT: d 262 LYS cc_start: 0.7642 (mttt) cc_final: 0.7280 (mtpp) REVERT: d 277 LYS cc_start: 0.8037 (mmtp) cc_final: 0.7834 (mttt) REVERT: d 295 ASP cc_start: 0.7011 (t0) cc_final: 0.6564 (t0) REVERT: d 311 MET cc_start: 0.6111 (mtt) cc_final: 0.5816 (mtp) REVERT: d 387 ILE cc_start: 0.8139 (mt) cc_final: 0.7737 (tp) REVERT: d 430 ARG cc_start: 0.7948 (ptp-110) cc_final: 0.7733 (ptp90) REVERT: d 456 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7316 (tp30) REVERT: d 497 ILE cc_start: 0.8097 (mm) cc_final: 0.7864 (mt) REVERT: e 39 LYS cc_start: 0.8294 (mttt) cc_final: 0.7712 (ptpp) REVERT: e 48 LYS cc_start: 0.8568 (tttm) cc_final: 0.8266 (ttmt) REVERT: e 80 GLU cc_start: 0.7740 (tt0) cc_final: 0.7479 (tt0) REVERT: e 86 ASP cc_start: 0.7423 (m-30) cc_final: 0.7146 (m-30) REVERT: e 109 LYS cc_start: 0.8434 (tppp) cc_final: 0.7726 (tppp) REVERT: e 113 ASP cc_start: 0.7678 (m-30) cc_final: 0.7348 (m-30) REVERT: e 117 ASP cc_start: 0.8000 (p0) cc_final: 0.7749 (p0) REVERT: e 151 ASP cc_start: 0.7556 (m-30) cc_final: 0.7085 (m-30) REVERT: e 152 GLU cc_start: 0.8066 (mm-30) cc_final: 0.7770 (mm-30) REVERT: e 155 LYS cc_start: 0.7909 (mttt) cc_final: 0.7561 (mtmm) REVERT: e 159 SER cc_start: 0.8385 (m) cc_final: 0.8063 (p) REVERT: e 178 ASP cc_start: 0.7294 (m-30) cc_final: 0.6762 (t70) REVERT: e 236 ASP cc_start: 0.7455 (m-30) cc_final: 0.7095 (m-30) REVERT: e 268 LYS cc_start: 0.8577 (mmtt) cc_final: 0.8345 (mmmt) REVERT: e 284 LYS cc_start: 0.8591 (ptmm) cc_final: 0.8081 (ptpp) REVERT: e 311 ASP cc_start: 0.7520 (m-30) cc_final: 0.6813 (m-30) REVERT: e 329 ASP cc_start: 0.7278 (t0) cc_final: 0.7045 (t0) REVERT: e 365 ARG cc_start: 0.7106 (ptt180) cc_final: 0.6882 (ptm160) REVERT: e 366 PHE cc_start: 0.7522 (m-80) cc_final: 0.7039 (m-80) REVERT: e 381 TYR cc_start: 0.8493 (p90) cc_final: 0.8240 (p90) REVERT: e 383 GLN cc_start: 0.8483 (tt0) cc_final: 0.8280 (tp40) REVERT: e 385 PHE cc_start: 0.8791 (m-80) cc_final: 0.8488 (m-80) REVERT: e 413 LYS cc_start: 0.7813 (tttm) cc_final: 0.7595 (tttm) REVERT: e 425 ASP cc_start: 0.8022 (t70) cc_final: 0.7544 (t0) REVERT: e 437 SER cc_start: 0.8315 (p) cc_final: 0.8017 (t) REVERT: e 503 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.7928 (mm) REVERT: g 8 MET cc_start: 0.8065 (mmm) cc_final: 0.7598 (mtp) REVERT: g 9 ASN cc_start: 0.7719 (m-40) cc_final: 0.7197 (m110) REVERT: g 29 LYS cc_start: 0.8493 (mtpp) cc_final: 0.8228 (mtpp) REVERT: g 42 LYS cc_start: 0.9163 (mtpt) cc_final: 0.8960 (mttm) REVERT: g 44 MET cc_start: 0.8859 (mmm) cc_final: 0.8294 (mmt) REVERT: g 78 MET cc_start: 0.7338 (OUTLIER) cc_final: 0.6816 (mpp) REVERT: g 102 GLU cc_start: 0.7971 (tp30) cc_final: 0.6390 (tp30) REVERT: g 106 GLN cc_start: 0.8194 (tp40) cc_final: 0.7657 (tp40) REVERT: g 115 ASN cc_start: 0.8696 (t0) cc_final: 0.8227 (t0) REVERT: g 171 MET cc_start: 0.7996 (mmt) cc_final: 0.7726 (mmt) REVERT: g 201 LYS cc_start: 0.6451 (pptt) cc_final: 0.6052 (mmtm) REVERT: g 205 ARG cc_start: 0.7962 (tpt90) cc_final: 0.7748 (tpt-90) REVERT: g 233 LYS cc_start: 0.8935 (mmmt) cc_final: 0.8659 (mmmm) REVERT: g 247 ASP cc_start: 0.8254 (m-30) cc_final: 0.7615 (m-30) REVERT: g 262 GLU cc_start: 0.7553 (pm20) cc_final: 0.7239 (pm20) REVERT: g 278 GLU cc_start: 0.8086 (tt0) cc_final: 0.7565 (tp30) REVERT: g 362 ASP cc_start: 0.5378 (OUTLIER) cc_final: 0.5106 (m-30) REVERT: g 499 GLN cc_start: 0.8819 (pp30) cc_final: 0.8468 (pp30) REVERT: g 510 GLU cc_start: 0.7712 (tp30) cc_final: 0.7382 (mm-30) REVERT: g 529 SER cc_start: 0.8627 (m) cc_final: 0.8412 (p) REVERT: h 33 CYS cc_start: 0.7912 (OUTLIER) cc_final: 0.7469 (m) REVERT: h 59 LYS cc_start: 0.8630 (mmmm) cc_final: 0.8088 (mmmm) REVERT: h 85 ASP cc_start: 0.7950 (m-30) cc_final: 0.7582 (t0) REVERT: h 117 GLU cc_start: 0.7809 (mm-30) cc_final: 0.7485 (mm-30) REVERT: h 161 CYS cc_start: 0.8799 (t) cc_final: 0.8478 (t) REVERT: h 197 LYS cc_start: 0.8678 (mtpt) cc_final: 0.8434 (mtpt) REVERT: h 224 PHE cc_start: 0.8494 (t80) cc_final: 0.8196 (t80) REVERT: h 255 ASP cc_start: 0.4724 (OUTLIER) cc_final: 0.2109 (p0) REVERT: h 270 ILE cc_start: 0.8831 (mm) cc_final: 0.8487 (tp) REVERT: h 292 ILE cc_start: 0.8749 (mm) cc_final: 0.8465 (mt) REVERT: h 323 MET cc_start: 0.8516 (tpp) cc_final: 0.8283 (tpp) REVERT: h 327 ILE cc_start: 0.8263 (mm) cc_final: 0.7949 (mm) REVERT: h 340 ASP cc_start: 0.7188 (t0) cc_final: 0.6545 (t0) REVERT: h 342 LYS cc_start: 0.8419 (OUTLIER) cc_final: 0.7751 (mppt) REVERT: h 356 GLN cc_start: 0.8309 (pt0) cc_final: 0.7983 (tt0) REVERT: h 466 ASN cc_start: 0.8209 (m-40) cc_final: 0.7659 (m110) REVERT: h 498 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7127 (mt-10) REVERT: h 501 LEU cc_start: 0.8065 (tp) cc_final: 0.7787 (tp) REVERT: p 56 LEU cc_start: 0.7644 (mp) cc_final: 0.7414 (mp) REVERT: p 57 GLU cc_start: 0.6547 (mp0) cc_final: 0.5789 (mm-30) REVERT: p 61 LEU cc_start: 0.7853 (tp) cc_final: 0.7579 (pp) REVERT: p 83 ARG cc_start: 0.6572 (mpt-90) cc_final: 0.6234 (mpt-90) REVERT: p 89 LYS cc_start: 0.7803 (tppt) cc_final: 0.7375 (tppt) REVERT: p 93 ARG cc_start: 0.8208 (mtp180) cc_final: 0.7570 (mmt-90) REVERT: p 171 GLU cc_start: 0.7795 (tt0) cc_final: 0.7458 (tt0) REVERT: p 196 GLU cc_start: 0.6960 (tm-30) cc_final: 0.6698 (tm-30) REVERT: p 231 ASP cc_start: 0.7939 (t0) cc_final: 0.7449 (t0) REVERT: q 7 GLN cc_start: 0.8054 (tt0) cc_final: 0.7594 (pp30) REVERT: q 41 MET cc_start: 0.7487 (mtp) cc_final: 0.7265 (ttm) REVERT: q 46 MET cc_start: 0.8242 (OUTLIER) cc_final: 0.7855 (tpt) REVERT: q 67 ASP cc_start: 0.7737 (m-30) cc_final: 0.7319 (m-30) REVERT: q 109 GLU cc_start: 0.7389 (tp30) cc_final: 0.7056 (tp30) REVERT: q 154 ASN cc_start: 0.8811 (t0) cc_final: 0.8609 (t0) REVERT: q 158 GLU cc_start: 0.7519 (tp30) cc_final: 0.7044 (tp30) REVERT: q 162 MET cc_start: 0.6698 (tmm) cc_final: 0.6208 (tmm) REVERT: q 180 GLU cc_start: 0.7306 (tp30) cc_final: 0.6719 (mm-30) REVERT: q 184 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7249 (mm-30) REVERT: q 205 ASP cc_start: 0.8093 (m-30) cc_final: 0.7803 (t70) REVERT: q 235 HIS cc_start: 0.5647 (p90) cc_final: 0.5314 (p90) REVERT: q 252 CYS cc_start: 0.8818 (p) cc_final: 0.8361 (p) REVERT: q 260 GLU cc_start: 0.7577 (tp30) cc_final: 0.7229 (tp30) REVERT: q 280 GLU cc_start: 0.7943 (mm-30) cc_final: 0.7273 (mm-30) REVERT: q 307 GLU cc_start: 0.7114 (pp20) cc_final: 0.6758 (pp20) REVERT: q 326 LYS cc_start: 0.8125 (tppt) cc_final: 0.7729 (tppt) REVERT: q 395 ASP cc_start: 0.7356 (m-30) cc_final: 0.7026 (m-30) REVERT: q 427 GLU cc_start: 0.7423 (mm-30) cc_final: 0.6838 (mm-30) REVERT: q 457 GLU cc_start: 0.7518 (tp30) cc_final: 0.7237 (tp30) REVERT: q 473 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7786 (mm-30) REVERT: q 496 TYR cc_start: 0.8874 (m-80) cc_final: 0.8592 (m-80) REVERT: q 514 GLU cc_start: 0.8339 (tp30) cc_final: 0.8033 (tp30) REVERT: q 520 MET cc_start: 0.8704 (OUTLIER) cc_final: 0.8414 (mmp) REVERT: q 548 LYS cc_start: 0.8685 (tppp) cc_final: 0.8431 (tppp) REVERT: z 9 LYS cc_start: 0.9053 (mtpt) cc_final: 0.8773 (mtmm) REVERT: z 27 GLU cc_start: 0.7172 (mt-10) cc_final: 0.6840 (mt-10) REVERT: z 60 LYS cc_start: 0.8084 (tptp) cc_final: 0.7872 (tppt) REVERT: z 70 SER cc_start: 0.8715 (t) cc_final: 0.8490 (p) REVERT: z 110 GLN cc_start: 0.7622 (tt0) cc_final: 0.7421 (tt0) REVERT: z 120 ASP cc_start: 0.7504 (t0) cc_final: 0.7097 (t0) REVERT: z 130 MET cc_start: 0.8234 (mmp) cc_final: 0.8023 (mmp) REVERT: z 131 LYS cc_start: 0.8360 (tmmt) cc_final: 0.8042 (tmmt) REVERT: z 197 MET cc_start: 0.8012 (tpp) cc_final: 0.7587 (tpp) REVERT: z 198 GLN cc_start: 0.7687 (mm110) cc_final: 0.7297 (mm110) REVERT: z 216 ASP cc_start: 0.7663 (t0) cc_final: 0.7407 (t70) REVERT: z 217 HIS cc_start: 0.7272 (OUTLIER) cc_final: 0.5996 (m-70) REVERT: z 246 GLU cc_start: 0.7842 (tp30) cc_final: 0.7384 (tp30) REVERT: z 258 GLN cc_start: 0.7844 (mt0) cc_final: 0.7440 (tt0) REVERT: z 299 LYS cc_start: 0.8394 (mttt) cc_final: 0.7907 (mttt) REVERT: z 311 LYS cc_start: 0.8208 (mmtm) cc_final: 0.7806 (mmtm) REVERT: z 321 LYS cc_start: 0.9191 (mtmt) cc_final: 0.8800 (mtpp) REVERT: z 363 LYS cc_start: 0.8132 (mtmm) cc_final: 0.7615 (mtpp) REVERT: z 445 GLU cc_start: 0.7495 (tp30) cc_final: 0.7174 (tp30) REVERT: z 449 GLU cc_start: 0.8058 (mm-30) cc_final: 0.7476 (mm-30) REVERT: z 460 LYS cc_start: 0.8627 (mtpp) cc_final: 0.8377 (ttmm) REVERT: z 475 ASP cc_start: 0.7404 (m-30) cc_final: 0.6871 (m-30) REVERT: z 482 ASP cc_start: 0.6668 (p0) cc_final: 0.6320 (t0) REVERT: z 492 ASP cc_start: 0.7918 (t70) cc_final: 0.7571 (t0) outliers start: 298 outliers final: 231 residues processed: 2158 average time/residue: 0.6823 time to fit residues: 2437.8295 Evaluate side-chains 2205 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1944 time to evaluate : 5.814 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 23 ASP Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 88 GLN Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 244 ILE Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 264 ILE Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 486 MET Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 513 ILE Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 34 LYS Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 169 ASP Chi-restraints excluded: chain B residue 170 LYS Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 241 ASP Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 463 ILE Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 56 ILE Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain D residue 169 PHE Chi-restraints excluded: chain D residue 196 LEU Chi-restraints excluded: chain D residue 211 ASP Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 262 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain D residue 486 ARG Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 172 ASN Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 308 GLU Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 399 LYS Chi-restraints excluded: chain E residue 401 THR Chi-restraints excluded: chain E residue 405 THR Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 432 ASN Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 487 SER Chi-restraints excluded: chain E residue 525 LEU Chi-restraints excluded: chain E residue 538 ILE Chi-restraints excluded: chain E residue 543 GLN Chi-restraints excluded: chain G residue 19 GLN Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 171 MET Chi-restraints excluded: chain G residue 198 ILE Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 240 ASN Chi-restraints excluded: chain G residue 293 THR Chi-restraints excluded: chain G residue 350 THR Chi-restraints excluded: chain G residue 366 SER Chi-restraints excluded: chain G residue 440 MET Chi-restraints excluded: chain G residue 559 ILE Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 169 LYS Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 246 VAL Chi-restraints excluded: chain H residue 327 ILE Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 349 CYS Chi-restraints excluded: chain H residue 355 MET Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 459 PHE Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain Q residue 41 MET Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 176 ASP Chi-restraints excluded: chain Q residue 180 GLU Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 219 ASN Chi-restraints excluded: chain Q residue 221 THR Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 272 GLU Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 313 LEU Chi-restraints excluded: chain Q residue 320 VAL Chi-restraints excluded: chain Q residue 321 LEU Chi-restraints excluded: chain Q residue 336 CYS Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 469 LEU Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Q residue 546 MET Chi-restraints excluded: chain Z residue 19 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 56 THR Chi-restraints excluded: chain Z residue 63 LEU Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Z residue 189 LEU Chi-restraints excluded: chain Z residue 221 HIS Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 242 TYR Chi-restraints excluded: chain Z residue 294 VAL Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 523 ILE Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 20 ILE Chi-restraints excluded: chain a residue 52 MET Chi-restraints excluded: chain a residue 82 ILE Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 114 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 159 ILE Chi-restraints excluded: chain a residue 188 LYS Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 262 ILE Chi-restraints excluded: chain a residue 273 ILE Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 324 GLU Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 345 GLU Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 34 LYS Chi-restraints excluded: chain b residue 202 LYS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 288 GLN Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 410 VAL Chi-restraints excluded: chain b residue 463 ILE Chi-restraints excluded: chain d residue 7 SER Chi-restraints excluded: chain d residue 35 ILE Chi-restraints excluded: chain d residue 55 ILE Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 165 GLN Chi-restraints excluded: chain d residue 188 ASN Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 353 ILE Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 479 ASN Chi-restraints excluded: chain e residue 190 SER Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 402 LYS Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 427 LEU Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 512 VAL Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 532 ILE Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 68 ILE Chi-restraints excluded: chain g residue 78 MET Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 137 LYS Chi-restraints excluded: chain g residue 139 VAL Chi-restraints excluded: chain g residue 230 VAL Chi-restraints excluded: chain g residue 257 SER Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 310 LEU Chi-restraints excluded: chain g residue 362 ASP Chi-restraints excluded: chain g residue 458 ASP Chi-restraints excluded: chain g residue 587 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 204 ILE Chi-restraints excluded: chain h residue 220 PHE Chi-restraints excluded: chain h residue 229 PHE Chi-restraints excluded: chain h residue 255 ASP Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 311 ASN Chi-restraints excluded: chain h residue 335 GLN Chi-restraints excluded: chain h residue 342 LYS Chi-restraints excluded: chain h residue 409 ILE Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 470 LEU Chi-restraints excluded: chain h residue 481 VAL Chi-restraints excluded: chain h residue 482 VAL Chi-restraints excluded: chain h residue 488 ILE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain h residue 525 THR Chi-restraints excluded: chain p residue 150 SER Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain p residue 184 SER Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 234 LEU Chi-restraints excluded: chain q residue 38 LEU Chi-restraints excluded: chain q residue 46 MET Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 118 ILE Chi-restraints excluded: chain q residue 122 LEU Chi-restraints excluded: chain q residue 152 ASP Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 239 LEU Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 332 LEU Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 352 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 371 PHE Chi-restraints excluded: chain q residue 472 ASN Chi-restraints excluded: chain q residue 495 LEU Chi-restraints excluded: chain q residue 520 MET Chi-restraints excluded: chain z residue 63 LEU Chi-restraints excluded: chain z residue 85 GLU Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 163 ASP Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 217 HIS Chi-restraints excluded: chain z residue 358 THR Chi-restraints excluded: chain z residue 359 ILE Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 862 random chunks: chunk 508 optimal weight: 7.9990 chunk 818 optimal weight: 0.6980 chunk 499 optimal weight: 2.9990 chunk 388 optimal weight: 3.9990 chunk 569 optimal weight: 0.8980 chunk 858 optimal weight: 0.6980 chunk 790 optimal weight: 4.9990 chunk 683 optimal weight: 0.9990 chunk 71 optimal weight: 0.8980 chunk 528 optimal weight: 0.9980 chunk 419 optimal weight: 5.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 88 GLN A 209 HIS ** B 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 18 GLN ** D 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 543 GLN G 240 ASN ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 380 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 296 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 439 GLN d 140 HIS d 284 ASN ** g 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 530 GLN ** h 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 311 ASN ** p 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 311 HIS ** z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7709 moved from start: 0.8136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 67820 Z= 0.206 Angle : 0.666 11.851 91537 Z= 0.327 Chirality : 0.043 0.212 10905 Planarity : 0.004 0.056 11720 Dihedral : 5.683 136.230 9372 Min Nonbonded Distance : 1.719 Molprobity Statistics. All-atom Clashscore : 12.49 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.29 % Favored : 95.65 % Rotamer: Outliers : 3.63 % Allowed : 25.48 % Favored : 70.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % 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: -0.05 (0.09), residues: 8643 helix: 1.01 (0.08), residues: 4224 sheet: -0.41 (0.17), residues: 1035 loop : -1.22 (0.10), residues: 3384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP d 440 HIS 0.008 0.001 HIS A 209 PHE 0.019 0.001 PHE H 459 TYR 0.024 0.001 TYR z 510 ARG 0.011 0.001 ARG z 78 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17286 Ramachandran restraints generated. 8643 Oldfield, 0 Emsley, 8643 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2237 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1970 time to evaluate : 5.916 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 14 PHE cc_start: 0.8022 (m-10) cc_final: 0.7661 (m-10) REVERT: A 34 MET cc_start: 0.8032 (mmm) cc_final: 0.7293 (mmm) REVERT: A 72 LEU cc_start: 0.8778 (mt) cc_final: 0.8507 (mm) REVERT: A 109 LEU cc_start: 0.7854 (OUTLIER) cc_final: 0.7599 (mt) REVERT: A 110 LYS cc_start: 0.8376 (tppp) cc_final: 0.8080 (ttmt) REVERT: A 197 LYS cc_start: 0.8374 (ttpt) cc_final: 0.8013 (mtpp) REVERT: A 230 SER cc_start: 0.8689 (t) cc_final: 0.8157 (m) REVERT: A 241 ASN cc_start: 0.8412 (t0) cc_final: 0.7976 (t0) REVERT: A 244 ILE cc_start: 0.8494 (OUTLIER) cc_final: 0.8169 (tp) REVERT: A 248 ASP cc_start: 0.7899 (m-30) cc_final: 0.7650 (m-30) REVERT: A 252 GLN cc_start: 0.8001 (mt0) cc_final: 0.7331 (mp10) REVERT: A 253 LYS cc_start: 0.8494 (ttpp) cc_final: 0.8154 (ttpp) REVERT: A 300 LYS cc_start: 0.8405 (mppt) cc_final: 0.8085 (mmmt) REVERT: A 312 GLU cc_start: 0.7935 (pp20) cc_final: 0.7597 (tm-30) REVERT: A 322 LYS cc_start: 0.8407 (mtmm) cc_final: 0.8179 (mtmm) REVERT: A 359 ASP cc_start: 0.7817 (m-30) cc_final: 0.7586 (t0) REVERT: A 392 ASP cc_start: 0.6859 (p0) cc_final: 0.6264 (p0) REVERT: A 396 ASP cc_start: 0.7310 (m-30) cc_final: 0.6752 (m-30) REVERT: A 399 GLU cc_start: 0.7727 (tp30) cc_final: 0.7216 (tp30) REVERT: A 444 GLU cc_start: 0.7633 (mm-30) cc_final: 0.6881 (mm-30) REVERT: A 472 GLU cc_start: 0.6498 (tp30) cc_final: 0.6198 (tp30) REVERT: A 476 LYS cc_start: 0.8296 (mttt) cc_final: 0.7792 (mtpp) REVERT: A 493 LYS cc_start: 0.8224 (OUTLIER) cc_final: 0.7848 (tppt) REVERT: A 508 LYS cc_start: 0.8599 (pptt) cc_final: 0.8003 (pptt) REVERT: A 544 MET cc_start: 0.7506 (tpp) cc_final: 0.7281 (tpp) REVERT: B 11 THR cc_start: 0.8452 (m) cc_final: 0.7709 (p) REVERT: B 14 ARG cc_start: 0.7357 (ptm-80) cc_final: 0.6497 (ptm-80) REVERT: B 27 ILE cc_start: 0.8051 (mt) cc_final: 0.7527 (mm) REVERT: B 31 ASP cc_start: 0.7307 (m-30) cc_final: 0.6948 (m-30) REVERT: B 34 LYS cc_start: 0.8155 (OUTLIER) cc_final: 0.7842 (mtmm) REVERT: B 43 ASP cc_start: 0.7451 (m-30) cc_final: 0.7235 (m-30) REVERT: B 59 ASP cc_start: 0.7024 (m-30) cc_final: 0.6709 (m-30) REVERT: B 86 ASP cc_start: 0.7633 (p0) cc_final: 0.7390 (p0) REVERT: B 111 ASP cc_start: 0.7548 (t0) cc_final: 0.7318 (t0) REVERT: B 143 SER cc_start: 0.8682 (p) cc_final: 0.8477 (p) REVERT: B 146 LYS cc_start: 0.8147 (mmmm) cc_final: 0.7854 (mtpp) REVERT: B 170 LYS cc_start: 0.7817 (OUTLIER) cc_final: 0.7597 (ptpp) REVERT: B 187 SER cc_start: 0.8778 (t) cc_final: 0.8055 (p) REVERT: B 295 GLU cc_start: 0.7737 (tp30) cc_final: 0.7422 (tp30) REVERT: B 344 GLU cc_start: 0.7768 (tt0) cc_final: 0.7312 (tt0) REVERT: B 356 PHE cc_start: 0.7387 (m-10) cc_final: 0.7158 (m-80) REVERT: B 365 CYS cc_start: 0.8415 (p) cc_final: 0.8146 (p) REVERT: B 431 GLU cc_start: 0.8114 (mt-10) cc_final: 0.7704 (mt-10) REVERT: B 473 ASP cc_start: 0.7698 (t0) cc_final: 0.7253 (t0) REVERT: B 489 GLU cc_start: 0.7140 (mm-30) cc_final: 0.6780 (mm-30) REVERT: D 58 SER cc_start: 0.8606 (t) cc_final: 0.8243 (p) REVERT: D 88 GLU cc_start: 0.8279 (tm-30) cc_final: 0.8046 (tm-30) REVERT: D 123 SER cc_start: 0.8131 (m) cc_final: 0.7756 (t) REVERT: D 193 ASP cc_start: 0.7836 (t0) cc_final: 0.7610 (t0) REVERT: D 196 LEU cc_start: 0.8848 (OUTLIER) cc_final: 0.8603 (mp) REVERT: D 205 ASP cc_start: 0.8485 (m-30) cc_final: 0.8092 (m-30) REVERT: D 264 LEU cc_start: 0.8326 (mm) cc_final: 0.8033 (mt) REVERT: D 266 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7492 (tp30) REVERT: D 298 ASN cc_start: 0.8333 (t0) cc_final: 0.7966 (t0) REVERT: D 319 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7488 (mp0) REVERT: D 346 SER cc_start: 0.8835 (t) cc_final: 0.8323 (m) REVERT: D 351 GLU cc_start: 0.7165 (tt0) cc_final: 0.6732 (tp30) REVERT: D 352 GLU cc_start: 0.6442 (tm-30) cc_final: 0.5891 (tm-30) REVERT: D 385 MET cc_start: 0.7262 (mmm) cc_final: 0.6918 (mmm) REVERT: D 389 GLU cc_start: 0.7049 (mm-30) cc_final: 0.6668 (mm-30) REVERT: D 407 GLU cc_start: 0.7733 (tm-30) cc_final: 0.7084 (tm-30) REVERT: D 436 GLN cc_start: 0.7573 (mt0) cc_final: 0.7192 (mt0) REVERT: D 456 GLU cc_start: 0.7941 (tp30) cc_final: 0.7718 (mm-30) REVERT: D 486 ARG cc_start: 0.8340 (OUTLIER) cc_final: 0.8136 (mtm180) REVERT: E 39 LYS cc_start: 0.8424 (mttm) cc_final: 0.8047 (mtmm) REVERT: E 45 GLU cc_start: 0.7385 (mt-10) cc_final: 0.7036 (mp0) REVERT: E 112 ASP cc_start: 0.7812 (t70) cc_final: 0.7563 (t0) REVERT: E 127 SER cc_start: 0.8278 (m) cc_final: 0.7742 (t) REVERT: E 131 ASP cc_start: 0.7680 (m-30) cc_final: 0.7356 (m-30) REVERT: E 196 ASP cc_start: 0.7283 (t0) cc_final: 0.6884 (t0) REVERT: E 206 GLU cc_start: 0.7240 (mm-30) cc_final: 0.6840 (tp30) REVERT: E 236 ASP cc_start: 0.7848 (m-30) cc_final: 0.7457 (m-30) REVERT: E 256 LYS cc_start: 0.8357 (mmmm) cc_final: 0.7980 (mmtp) REVERT: E 277 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.7867 (mm-30) REVERT: E 280 LYS cc_start: 0.8880 (ptmm) cc_final: 0.8551 (ptmm) REVERT: E 282 LYS cc_start: 0.8800 (tppt) cc_final: 0.8512 (mmmm) REVERT: E 284 LYS cc_start: 0.8431 (ptmt) cc_final: 0.8121 (ptmm) REVERT: E 286 LYS cc_start: 0.8320 (mmmt) cc_final: 0.7772 (mmmt) REVERT: E 290 SER cc_start: 0.8858 (m) cc_final: 0.8585 (t) REVERT: E 304 ASP cc_start: 0.8045 (m-30) cc_final: 0.7716 (t0) REVERT: E 328 ASP cc_start: 0.8010 (p0) cc_final: 0.7700 (p0) REVERT: E 336 LEU cc_start: 0.8070 (tp) cc_final: 0.7827 (tt) REVERT: E 367 GLN cc_start: 0.8163 (mp10) cc_final: 0.7765 (pt0) REVERT: E 391 ARG cc_start: 0.7968 (tpp80) cc_final: 0.7658 (tpp80) REVERT: E 392 MET cc_start: 0.7860 (ttt) cc_final: 0.7600 (tpp) REVERT: E 405 THR cc_start: 0.9253 (OUTLIER) cc_final: 0.8809 (p) REVERT: E 418 GLU cc_start: 0.7473 (tm-30) cc_final: 0.6877 (tp30) REVERT: E 425 ASP cc_start: 0.7330 (m-30) cc_final: 0.6991 (m-30) REVERT: E 457 GLU cc_start: 0.8224 (mm-30) cc_final: 0.7436 (tp30) REVERT: E 461 GLN cc_start: 0.7729 (tm-30) cc_final: 0.6261 (tm-30) REVERT: E 465 ASP cc_start: 0.7726 (p0) cc_final: 0.7071 (p0) REVERT: E 490 ASP cc_start: 0.7404 (p0) cc_final: 0.7162 (p0) REVERT: E 522 MET cc_start: 0.8198 (mmt) cc_final: 0.7900 (mmt) REVERT: E 528 VAL cc_start: 0.8922 (t) cc_final: 0.8428 (m) REVERT: G 19 GLN cc_start: 0.7560 (OUTLIER) cc_final: 0.7298 (mp10) REVERT: G 33 ASP cc_start: 0.8228 (t70) cc_final: 0.7981 (t0) REVERT: G 36 ARG cc_start: 0.8588 (tpp80) cc_final: 0.8159 (ttm-80) REVERT: G 67 GLU cc_start: 0.7796 (mm-30) cc_final: 0.7410 (mp0) REVERT: G 78 MET cc_start: 0.8119 (mmm) cc_final: 0.7701 (mmt) REVERT: G 80 GLU cc_start: 0.7648 (mm-30) cc_final: 0.7439 (mm-30) REVERT: G 86 ASP cc_start: 0.8152 (t0) cc_final: 0.7587 (t0) REVERT: G 87 GLU cc_start: 0.7003 (mp0) cc_final: 0.6604 (mp0) REVERT: G 102 GLU cc_start: 0.7411 (tp30) cc_final: 0.6974 (tp30) REVERT: G 151 MET cc_start: 0.7867 (tpp) cc_final: 0.7542 (tpp) REVERT: G 152 LYS cc_start: 0.8682 (mttt) cc_final: 0.8421 (mttt) REVERT: G 153 LYS cc_start: 0.8706 (ptmt) cc_final: 0.8376 (mtpp) REVERT: G 234 MET cc_start: 0.8846 (mmm) cc_final: 0.8072 (mtt) REVERT: G 239 GLU cc_start: 0.7395 (pp20) cc_final: 0.6691 (tm-30) REVERT: G 240 ASN cc_start: 0.8219 (OUTLIER) cc_final: 0.7303 (m-40) REVERT: G 251 GLU cc_start: 0.7788 (mt-10) cc_final: 0.7306 (mm-30) REVERT: G 298 GLU cc_start: 0.7656 (tt0) cc_final: 0.7127 (tt0) REVERT: G 322 LYS cc_start: 0.8116 (pptt) cc_final: 0.7671 (pttm) REVERT: G 330 ARG cc_start: 0.7968 (mmt90) cc_final: 0.7425 (mmt90) REVERT: G 434 GLN cc_start: 0.7535 (pm20) cc_final: 0.7320 (pm20) REVERT: G 509 MET cc_start: 0.8229 (mmt) cc_final: 0.7902 (mmt) REVERT: G 510 GLU cc_start: 0.7549 (pt0) cc_final: 0.7209 (tt0) REVERT: G 548 LYS cc_start: 0.8536 (mttt) cc_final: 0.7962 (mttt) REVERT: G 550 LYS cc_start: 0.8081 (mmtm) cc_final: 0.7627 (ptpp) REVERT: G 588 SER cc_start: 0.8550 (p) cc_final: 0.8202 (p) REVERT: H 21 GLN cc_start: 0.6928 (pm20) cc_final: 0.6364 (pm20) REVERT: H 72 LEU cc_start: 0.8481 (mt) cc_final: 0.8190 (mm) REVERT: H 91 ASP cc_start: 0.8023 (t70) cc_final: 0.7680 (t0) REVERT: H 93 GLU cc_start: 0.7265 (mm-30) cc_final: 0.6898 (tm-30) REVERT: H 107 GLU cc_start: 0.7502 (tp30) cc_final: 0.7015 (tp30) REVERT: H 159 GLU cc_start: 0.3827 (mp0) cc_final: 0.1431 (pt0) REVERT: H 170 LEU cc_start: 0.8628 (mm) cc_final: 0.8311 (tp) REVERT: H 195 ASP cc_start: 0.7385 (t70) cc_final: 0.6975 (t70) REVERT: H 197 LYS cc_start: 0.8193 (mttt) cc_final: 0.7839 (mttt) REVERT: H 235 LYS cc_start: 0.8623 (tttt) cc_final: 0.7857 (mttp) REVERT: H 258 GLU cc_start: 0.6034 (mt-10) cc_final: 0.5789 (mt-10) REVERT: H 283 ARG cc_start: 0.8235 (tpp80) cc_final: 0.7921 (tpp-160) REVERT: H 295 SER cc_start: 0.8033 (m) cc_final: 0.7739 (p) REVERT: H 297 LEU cc_start: 0.8892 (mp) cc_final: 0.8489 (mm) REVERT: H 447 GLU cc_start: 0.8384 (pp20) cc_final: 0.7288 (pp20) REVERT: H 482 VAL cc_start: 0.8418 (t) cc_final: 0.7971 (m) REVERT: H 486 GLU cc_start: 0.7216 (tp30) cc_final: 0.6706 (tp30) REVERT: H 487 ASN cc_start: 0.7316 (t0) cc_final: 0.7013 (t0) REVERT: H 525 THR cc_start: 0.8706 (m) cc_final: 0.8153 (p) REVERT: Q 21 TYR cc_start: 0.8233 (m-80) cc_final: 0.8013 (m-80) REVERT: Q 27 GLN cc_start: 0.7674 (tm-30) cc_final: 0.6955 (tm-30) REVERT: Q 36 ARG cc_start: 0.7741 (mtm-85) cc_final: 0.7438 (ttm170) REVERT: Q 37 GLU cc_start: 0.7906 (tp30) cc_final: 0.7453 (tp30) REVERT: Q 46 MET cc_start: 0.8319 (OUTLIER) cc_final: 0.7985 (ttt) REVERT: Q 77 ILE cc_start: 0.8557 (mm) cc_final: 0.8257 (mt) REVERT: Q 90 GLU cc_start: 0.7850 (tp30) cc_final: 0.7262 (tp30) REVERT: Q 96 MET cc_start: 0.7175 (mpp) cc_final: 0.6965 (mpp) REVERT: Q 114 SER cc_start: 0.8082 (m) cc_final: 0.7571 (m) REVERT: Q 116 LYS cc_start: 0.8427 (tmtt) cc_final: 0.8105 (tmtt) REVERT: Q 120 MET cc_start: 0.7587 (ttm) cc_final: 0.7315 (ttm) REVERT: Q 144 GLU cc_start: 0.7963 (mm-30) cc_final: 0.7661 (mm-30) REVERT: Q 169 SER cc_start: 0.9121 (m) cc_final: 0.8831 (p) REVERT: Q 176 ASP cc_start: 0.7440 (OUTLIER) cc_final: 0.7191 (p0) REVERT: Q 269 ASN cc_start: 0.8832 (p0) cc_final: 0.8542 (p0) REVERT: Q 289 LYS cc_start: 0.8216 (mmmt) cc_final: 0.7822 (mmtp) REVERT: Q 293 ASP cc_start: 0.7334 (m-30) cc_final: 0.7014 (m-30) REVERT: Q 321 LEU cc_start: 0.8483 (OUTLIER) cc_final: 0.8038 (tp) REVERT: Q 328 GLU cc_start: 0.7910 (tp30) cc_final: 0.7323 (tp30) REVERT: Q 334 ARG cc_start: 0.7697 (mmm160) cc_final: 0.7476 (mmm160) REVERT: Q 339 THR cc_start: 0.8619 (m) cc_final: 0.8125 (p) REVERT: Q 361 MET cc_start: 0.8248 (pmm) cc_final: 0.7696 (ptp) REVERT: Q 402 ASP cc_start: 0.7509 (m-30) cc_final: 0.7267 (m-30) REVERT: Q 427 GLU cc_start: 0.7862 (mp0) cc_final: 0.7614 (mp0) REVERT: Q 450 LYS cc_start: 0.7977 (mmtm) cc_final: 0.7563 (mptt) REVERT: Q 469 LEU cc_start: 0.8714 (OUTLIER) cc_final: 0.8473 (pt) REVERT: Q 473 GLU cc_start: 0.7658 (mp0) cc_final: 0.7224 (mp0) REVERT: Q 533 GLU cc_start: 0.7489 (mm-30) cc_final: 0.6900 (tp30) REVERT: Z 16 ASP cc_start: 0.7092 (m-30) cc_final: 0.6825 (m-30) REVERT: Z 43 LEU cc_start: 0.8592 (mm) cc_final: 0.8304 (tp) REVERT: Z 58 ASP cc_start: 0.7445 (t0) cc_final: 0.7146 (t0) REVERT: Z 68 ILE cc_start: 0.8735 (OUTLIER) cc_final: 0.8407 (mt) REVERT: Z 120 ASP cc_start: 0.7473 (t0) cc_final: 0.7121 (t0) REVERT: Z 123 GLU cc_start: 0.7326 (mm-30) cc_final: 0.6810 (mm-30) REVERT: Z 127 LYS cc_start: 0.8768 (mmmm) cc_final: 0.8394 (mttm) REVERT: Z 128 GLU cc_start: 0.7919 (mm-30) cc_final: 0.7698 (mm-30) REVERT: Z 131 LYS cc_start: 0.8204 (mttt) cc_final: 0.7999 (mtpp) REVERT: Z 135 GLU cc_start: 0.7400 (mt-10) cc_final: 0.7042 (mp0) REVERT: Z 163 ASP cc_start: 0.7369 (p0) cc_final: 0.6668 (p0) REVERT: Z 216 ASP cc_start: 0.7813 (t0) cc_final: 0.7608 (t0) REVERT: Z 223 ASP cc_start: 0.8001 (p0) cc_final: 0.7565 (t0) REVERT: Z 232 TYR cc_start: 0.8066 (m-10) cc_final: 0.7730 (m-80) REVERT: Z 307 ASP cc_start: 0.7948 (t0) cc_final: 0.7723 (t0) REVERT: Z 321 LYS cc_start: 0.8922 (mttp) cc_final: 0.8603 (mtmm) REVERT: Z 362 GLU cc_start: 0.6265 (mm-30) cc_final: 0.5754 (mm-30) REVERT: Z 393 ASP cc_start: 0.7902 (m-30) cc_final: 0.7569 (m-30) REVERT: Z 425 TYR cc_start: 0.8252 (t80) cc_final: 0.7664 (t80) REVERT: Z 439 LYS cc_start: 0.8810 (mmmt) cc_final: 0.8381 (mmmm) REVERT: Z 441 LYS cc_start: 0.8293 (mmmt) cc_final: 0.7940 (mmmt) REVERT: Z 468 ASP cc_start: 0.7835 (m-30) cc_final: 0.7425 (m-30) REVERT: Z 492 ASP cc_start: 0.8044 (t70) cc_final: 0.7753 (t70) REVERT: Z 493 LEU cc_start: 0.8624 (mp) cc_final: 0.8415 (mt) REVERT: Z 500 ASP cc_start: 0.7985 (m-30) cc_final: 0.7714 (m-30) REVERT: Z 532 GLU cc_start: 0.7409 (tt0) cc_final: 0.7053 (tm-30) REVERT: a 55 ASP cc_start: 0.7529 (m-30) cc_final: 0.7188 (t0) REVERT: a 85 GLU cc_start: 0.7516 (mt-10) cc_final: 0.7228 (mt-10) REVERT: a 88 GLN cc_start: 0.8136 (mm110) cc_final: 0.7881 (mm110) REVERT: a 93 GLU cc_start: 0.6706 (OUTLIER) cc_final: 0.6242 (mp0) REVERT: a 107 GLU cc_start: 0.7538 (tp30) cc_final: 0.7130 (tp30) REVERT: a 114 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.6932 (mp0) REVERT: a 215 GLU cc_start: 0.7323 (OUTLIER) cc_final: 0.6890 (pp20) REVERT: a 231 GLN cc_start: 0.8079 (mp10) cc_final: 0.7834 (mp10) REVERT: a 271 GLU cc_start: 0.7510 (tt0) cc_final: 0.7237 (tt0) REVERT: a 294 GLN cc_start: 0.8425 (OUTLIER) cc_final: 0.6772 (mp10) REVERT: a 324 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7029 (mp0) REVERT: a 345 GLU cc_start: 0.8156 (OUTLIER) cc_final: 0.7727 (pm20) REVERT: a 348 GLU cc_start: 0.7989 (tm-30) cc_final: 0.7786 (tm-30) REVERT: a 396 ASP cc_start: 0.7552 (m-30) cc_final: 0.7216 (m-30) REVERT: a 397 GLU cc_start: 0.6557 (tp30) cc_final: 0.5705 (tp30) REVERT: a 472 GLU cc_start: 0.7322 (mt-10) cc_final: 0.7039 (mt-10) REVERT: a 479 SER cc_start: 0.8839 (t) cc_final: 0.8376 (p) REVERT: a 503 ASP cc_start: 0.7561 (t0) cc_final: 0.7072 (t0) REVERT: a 542 ASP cc_start: 0.7890 (t0) cc_final: 0.7354 (t0) REVERT: b 66 SER cc_start: 0.8425 (m) cc_final: 0.7995 (p) REVERT: b 79 ASN cc_start: 0.7699 (t0) cc_final: 0.7307 (t0) REVERT: b 114 LYS cc_start: 0.8846 (mmtm) cc_final: 0.8612 (mmmm) REVERT: b 152 ASP cc_start: 0.7875 (t70) cc_final: 0.7360 (t70) REVERT: b 167 SER cc_start: 0.8368 (p) cc_final: 0.8084 (t) REVERT: b 185 LYS cc_start: 0.9005 (mmmm) cc_final: 0.8711 (mmmm) REVERT: b 202 LYS cc_start: 0.8442 (OUTLIER) cc_final: 0.8157 (ptpp) REVERT: b 205 ASP cc_start: 0.8139 (t0) cc_final: 0.7643 (t0) REVERT: b 217 LYS cc_start: 0.8767 (ptmm) cc_final: 0.8531 (ptpp) REVERT: b 251 LYS cc_start: 0.8132 (tppt) cc_final: 0.7904 (tppt) REVERT: b 289 LEU cc_start: 0.8565 (tp) cc_final: 0.8144 (tp) REVERT: b 291 TYR cc_start: 0.7485 (m-80) cc_final: 0.7246 (m-80) REVERT: b 307 GLU cc_start: 0.7962 (pt0) cc_final: 0.7534 (pt0) REVERT: b 315 GLU cc_start: 0.7635 (tp30) cc_final: 0.7029 (tp30) REVERT: b 324 GLU cc_start: 0.8056 (pt0) cc_final: 0.7688 (pm20) REVERT: b 379 GLU cc_start: 0.7558 (tp30) cc_final: 0.7199 (tp30) REVERT: b 418 GLU cc_start: 0.7324 (mm-30) cc_final: 0.7095 (mm-30) REVERT: b 451 ASP cc_start: 0.7840 (t0) cc_final: 0.7501 (t0) REVERT: b 454 GLU cc_start: 0.7396 (tp30) cc_final: 0.6976 (tp30) REVERT: b 458 LYS cc_start: 0.7673 (mtmt) cc_final: 0.7320 (mtmt) REVERT: b 489 GLU cc_start: 0.7716 (mt-10) cc_final: 0.7377 (pt0) REVERT: d 14 LYS cc_start: 0.8672 (ptpt) cc_final: 0.8401 (ptpt) REVERT: d 36 ARG cc_start: 0.7951 (tmm160) cc_final: 0.7641 (ttp80) REVERT: d 45 ASP cc_start: 0.7845 (m-30) cc_final: 0.7518 (m-30) REVERT: d 54 GLU cc_start: 0.7777 (tp30) cc_final: 0.7568 (tp30) REVERT: d 58 SER cc_start: 0.8336 (t) cc_final: 0.8022 (p) REVERT: d 80 GLU cc_start: 0.7624 (tp30) cc_final: 0.7354 (tp30) REVERT: d 129 LYS cc_start: 0.8125 (tttt) cc_final: 0.7805 (ttmm) REVERT: d 146 ASP cc_start: 0.7526 (t0) cc_final: 0.7317 (t0) REVERT: d 189 VAL cc_start: 0.8727 (t) cc_final: 0.8501 (p) REVERT: d 193 ASP cc_start: 0.7777 (m-30) cc_final: 0.7438 (t70) REVERT: d 208 GLU cc_start: 0.7448 (mm-30) cc_final: 0.7205 (mm-30) REVERT: d 245 LYS cc_start: 0.8816 (pptt) cc_final: 0.8433 (pptt) REVERT: d 262 LYS cc_start: 0.7628 (mttt) cc_final: 0.7355 (mtpp) REVERT: d 295 ASP cc_start: 0.6984 (t0) cc_final: 0.6525 (t0) REVERT: d 311 MET cc_start: 0.6023 (mtt) cc_final: 0.5748 (mtp) REVERT: d 377 VAL cc_start: 0.8951 (OUTLIER) cc_final: 0.8679 (m) REVERT: d 386 ILE cc_start: 0.7705 (pt) cc_final: 0.7480 (mm) REVERT: d 430 ARG cc_start: 0.7904 (ptp-110) cc_final: 0.7700 (ptp90) REVERT: d 456 GLU cc_start: 0.7878 (mm-30) cc_final: 0.7476 (tp30) REVERT: d 497 ILE cc_start: 0.8053 (mm) cc_final: 0.7836 (mt) REVERT: e 39 LYS cc_start: 0.8271 (mttt) cc_final: 0.7443 (mttt) REVERT: e 48 LYS cc_start: 0.8554 (tttm) cc_final: 0.8251 (ttmt) REVERT: e 80 GLU cc_start: 0.7739 (tt0) cc_final: 0.7477 (tt0) REVERT: e 86 ASP cc_start: 0.7378 (m-30) cc_final: 0.7118 (m-30) REVERT: e 109 LYS cc_start: 0.8464 (tppp) cc_final: 0.7738 (tppp) REVERT: e 113 ASP cc_start: 0.7671 (m-30) cc_final: 0.7329 (m-30) REVERT: e 117 ASP cc_start: 0.7992 (p0) cc_final: 0.7736 (p0) REVERT: e 151 ASP cc_start: 0.7554 (m-30) cc_final: 0.7074 (m-30) REVERT: e 152 GLU cc_start: 0.8056 (mm-30) cc_final: 0.7760 (mm-30) REVERT: e 155 LYS cc_start: 0.7891 (mttt) cc_final: 0.7539 (mtmm) REVERT: e 159 SER cc_start: 0.8385 (m) cc_final: 0.8051 (p) REVERT: e 178 ASP cc_start: 0.7219 (m-30) cc_final: 0.6675 (t70) REVERT: e 179 PHE cc_start: 0.8306 (OUTLIER) cc_final: 0.7505 (t80) REVERT: e 236 ASP cc_start: 0.7449 (m-30) cc_final: 0.7090 (m-30) REVERT: e 268 LYS cc_start: 0.8574 (mmtt) cc_final: 0.8351 (mmmt) REVERT: e 284 LYS cc_start: 0.8581 (ptmm) cc_final: 0.8080 (ptpp) REVERT: e 309 MET cc_start: 0.7214 (tpt) cc_final: 0.6977 (tpt) REVERT: e 311 ASP cc_start: 0.7523 (m-30) cc_final: 0.6819 (m-30) REVERT: e 327 PHE cc_start: 0.8917 (OUTLIER) cc_final: 0.8537 (m-80) REVERT: e 328 ASP cc_start: 0.7283 (t70) cc_final: 0.7039 (m-30) REVERT: e 329 ASP cc_start: 0.7066 (t0) cc_final: 0.6709 (t0) REVERT: e 339 ASP cc_start: 0.7552 (t0) cc_final: 0.7336 (t0) REVERT: e 365 ARG cc_start: 0.6972 (ptt180) cc_final: 0.6720 (ptm160) REVERT: e 381 TYR cc_start: 0.8460 (p90) cc_final: 0.8095 (p90) REVERT: e 385 PHE cc_start: 0.8763 (m-80) cc_final: 0.8522 (m-80) REVERT: e 503 LEU cc_start: 0.8362 (OUTLIER) cc_final: 0.7943 (mm) REVERT: g 8 MET cc_start: 0.8083 (mmm) cc_final: 0.7586 (mtp) REVERT: g 9 ASN cc_start: 0.7685 (m-40) cc_final: 0.7164 (m110) REVERT: g 29 LYS cc_start: 0.8487 (mtpp) cc_final: 0.8231 (mtpp) REVERT: g 44 MET cc_start: 0.8831 (mmm) cc_final: 0.8167 (mmt) REVERT: g 78 MET cc_start: 0.7223 (OUTLIER) cc_final: 0.6659 (mpp) REVERT: g 102 GLU cc_start: 0.7969 (tp30) cc_final: 0.6383 (tp30) REVERT: g 106 GLN cc_start: 0.8158 (tp40) cc_final: 0.7664 (tp40) REVERT: g 115 ASN cc_start: 0.8698 (t0) cc_final: 0.8222 (t0) REVERT: g 171 MET cc_start: 0.7991 (mmt) cc_final: 0.7658 (mmt) REVERT: g 201 LYS cc_start: 0.6329 (pptt) cc_final: 0.5949 (mmtm) REVERT: g 233 LYS cc_start: 0.8950 (mmmt) cc_final: 0.8657 (mmmm) REVERT: g 247 ASP cc_start: 0.8254 (m-30) cc_final: 0.7641 (m-30) REVERT: g 253 LYS cc_start: 0.8557 (pttp) cc_final: 0.8186 (ptpp) REVERT: g 262 GLU cc_start: 0.7552 (pm20) cc_final: 0.7235 (pm20) REVERT: g 278 GLU cc_start: 0.8075 (tt0) cc_final: 0.7560 (tp30) REVERT: g 362 ASP cc_start: 0.5339 (OUTLIER) cc_final: 0.5062 (m-30) REVERT: g 481 MET cc_start: 0.8108 (mmm) cc_final: 0.7873 (tpp) REVERT: g 499 GLN cc_start: 0.8784 (pp30) cc_final: 0.8440 (pp30) REVERT: g 510 GLU cc_start: 0.7749 (tp30) cc_final: 0.7396 (mm-30) REVERT: g 529 SER cc_start: 0.8607 (m) cc_final: 0.8400 (p) REVERT: h 33 CYS cc_start: 0.7880 (OUTLIER) cc_final: 0.7457 (m) REVERT: h 59 LYS cc_start: 0.8633 (mmmm) cc_final: 0.8079 (mmmm) REVERT: h 85 ASP cc_start: 0.7950 (m-30) cc_final: 0.7577 (t0) REVERT: h 117 GLU cc_start: 0.7773 (mm-30) cc_final: 0.7463 (mm-30) REVERT: h 161 CYS cc_start: 0.8792 (t) cc_final: 0.8457 (t) REVERT: h 197 LYS cc_start: 0.8692 (mtpt) cc_final: 0.8421 (mtpt) REVERT: h 224 PHE cc_start: 0.8458 (t80) cc_final: 0.8193 (t80) REVERT: h 255 ASP cc_start: 0.4615 (OUTLIER) cc_final: 0.1984 (p0) REVERT: h 292 ILE cc_start: 0.8743 (mm) cc_final: 0.8464 (mt) REVERT: h 323 MET cc_start: 0.8521 (tpp) cc_final: 0.8293 (tpp) REVERT: h 327 ILE cc_start: 0.8266 (mm) cc_final: 0.7938 (mm) REVERT: h 340 ASP cc_start: 0.7187 (t0) cc_final: 0.6517 (t0) REVERT: h 342 LYS cc_start: 0.8412 (OUTLIER) cc_final: 0.7761 (mppt) REVERT: h 353 GLU cc_start: 0.7099 (tp30) cc_final: 0.6868 (tp30) REVERT: h 356 GLN cc_start: 0.8283 (pt0) cc_final: 0.7958 (tt0) REVERT: h 444 LYS cc_start: 0.8254 (tppt) cc_final: 0.7826 (mppt) REVERT: h 466 ASN cc_start: 0.8179 (m-40) cc_final: 0.7646 (m110) REVERT: h 498 GLU cc_start: 0.7547 (mt-10) cc_final: 0.7101 (mt-10) REVERT: h 501 LEU cc_start: 0.8036 (tp) cc_final: 0.7780 (tp) REVERT: p 56 LEU cc_start: 0.7632 (mp) cc_final: 0.7414 (mp) REVERT: p 57 GLU cc_start: 0.6551 (mp0) cc_final: 0.5791 (mm-30) REVERT: p 83 ARG cc_start: 0.6559 (mpt-90) cc_final: 0.6232 (mpt-90) REVERT: p 89 LYS cc_start: 0.7812 (tppt) cc_final: 0.7394 (tppt) REVERT: p 93 ARG cc_start: 0.8081 (mtp180) cc_final: 0.7482 (mmt-90) REVERT: p 171 GLU cc_start: 0.7769 (tt0) cc_final: 0.7448 (tt0) REVERT: p 196 GLU cc_start: 0.6955 (tm-30) cc_final: 0.6696 (tm-30) REVERT: p 231 ASP cc_start: 0.7836 (t0) cc_final: 0.7306 (t0) REVERT: q 7 GLN cc_start: 0.8023 (tt0) cc_final: 0.7566 (pp30) REVERT: q 18 TYR cc_start: 0.7944 (m-80) cc_final: 0.7444 (m-10) REVERT: q 41 MET cc_start: 0.7388 (mtp) cc_final: 0.7185 (ttm) REVERT: q 46 MET cc_start: 0.8262 (OUTLIER) cc_final: 0.7852 (tpt) REVERT: q 67 ASP cc_start: 0.7698 (m-30) cc_final: 0.7282 (m-30) REVERT: q 109 GLU cc_start: 0.7381 (tp30) cc_final: 0.7039 (tp30) REVERT: q 158 GLU cc_start: 0.7382 (tp30) cc_final: 0.6939 (tp30) REVERT: q 162 MET cc_start: 0.6638 (tmm) cc_final: 0.6147 (tmm) REVERT: q 180 GLU cc_start: 0.7294 (tp30) cc_final: 0.6722 (mm-30) REVERT: q 184 GLU cc_start: 0.7597 (mm-30) cc_final: 0.7229 (mm-30) REVERT: q 205 ASP cc_start: 0.8061 (m-30) cc_final: 0.7785 (t70) REVERT: q 235 HIS cc_start: 0.5593 (p90) cc_final: 0.5334 (p90) REVERT: q 280 GLU cc_start: 0.7945 (mm-30) cc_final: 0.7272 (mm-30) REVERT: q 307 GLU cc_start: 0.7088 (pp20) cc_final: 0.6714 (pp20) REVERT: q 326 LYS cc_start: 0.8129 (tppt) cc_final: 0.7736 (tppt) REVERT: q 395 ASP cc_start: 0.7347 (m-30) cc_final: 0.7019 (m-30) REVERT: q 427 GLU cc_start: 0.7402 (mm-30) cc_final: 0.6821 (mm-30) REVERT: q 457 GLU cc_start: 0.7494 (tp30) cc_final: 0.7194 (tp30) REVERT: q 473 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7765 (mm-30) REVERT: q 496 TYR cc_start: 0.8874 (m-80) cc_final: 0.8607 (m-80) REVERT: q 514 GLU cc_start: 0.8337 (tp30) cc_final: 0.8044 (tp30) REVERT: q 515 GLU cc_start: 0.8026 (mp0) cc_final: 0.7535 (mp0) REVERT: q 520 MET cc_start: 0.8688 (OUTLIER) cc_final: 0.8404 (mmp) REVERT: q 548 LYS cc_start: 0.8681 (tppp) cc_final: 0.8422 (tppp) REVERT: z 9 LYS cc_start: 0.9047 (mtpt) cc_final: 0.8766 (mtmm) REVERT: z 27 GLU cc_start: 0.7152 (mt-10) cc_final: 0.6853 (mt-10) REVERT: z 70 SER cc_start: 0.8676 (t) cc_final: 0.8462 (p) REVERT: z 110 GLN cc_start: 0.7576 (tt0) cc_final: 0.7353 (tt0) REVERT: z 120 ASP cc_start: 0.7468 (t0) cc_final: 0.7059 (t0) REVERT: z 131 LYS cc_start: 0.8372 (tmmt) cc_final: 0.7967 (tmmt) REVERT: z 197 MET cc_start: 0.8079 (tpp) cc_final: 0.7690 (tpp) REVERT: z 198 GLN cc_start: 0.7733 (mm110) cc_final: 0.7449 (mm110) REVERT: z 216 ASP cc_start: 0.7674 (t0) cc_final: 0.7417 (t70) REVERT: z 246 GLU cc_start: 0.7802 (tp30) cc_final: 0.7382 (tp30) REVERT: z 258 GLN cc_start: 0.7791 (mt0) cc_final: 0.7389 (tt0) REVERT: z 299 LYS cc_start: 0.8378 (mttt) cc_final: 0.7892 (mttt) REVERT: z 311 LYS cc_start: 0.8236 (mmtm) cc_final: 0.7834 (mmtm) REVERT: z 321 LYS cc_start: 0.9193 (mtmt) cc_final: 0.8805 (mtpp) REVERT: z 363 LYS cc_start: 0.8115 (mtmm) cc_final: 0.7605 (mtpp) REVERT: z 410 ASN cc_start: 0.8511 (m-40) cc_final: 0.7348 (m-40) REVERT: z 431 MET cc_start: 0.7116 (tpp) cc_final: 0.6834 (tpt) REVERT: z 445 GLU cc_start: 0.7497 (tp30) cc_final: 0.7169 (tp30) REVERT: z 449 GLU cc_start: 0.8051 (mm-30) cc_final: 0.7468 (mm-30) REVERT: z 460 LYS cc_start: 0.8624 (mtpp) cc_final: 0.8275 (ttmm) REVERT: z 475 ASP cc_start: 0.7368 (m-30) cc_final: 0.6824 (m-30) REVERT: z 482 ASP cc_start: 0.6786 (p0) cc_final: 0.6423 (t0) REVERT: z 492 ASP cc_start: 0.7911 (t70) cc_final: 0.7554 (t0) outliers start: 267 outliers final: 217 residues processed: 2125 average time/residue: 0.6821 time to fit residues: 2404.0984 Evaluate side-chains 2161 residues out of total 7362 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 250 poor density : 1911 time to evaluate : 5.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 23 ASP Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 88 GLN Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 244 ILE Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 264 ILE Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 513 ILE Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 34 LYS Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 169 ASP Chi-restraints excluded: chain B residue 170 LYS Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 241 ASP Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 463 ILE Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 56 ILE Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain D residue 169 PHE Chi-restraints excluded: chain D residue 196 LEU Chi-restraints excluded: chain D residue 211 ASP Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 262 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain D residue 486 ARG Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain E residue 172 ASN Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 308 GLU Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 401 THR Chi-restraints excluded: chain E residue 405 THR Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 487 SER Chi-restraints excluded: chain E residue 525 LEU Chi-restraints excluded: chain E residue 538 ILE Chi-restraints excluded: chain G residue 19 GLN Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 171 MET Chi-restraints excluded: chain G residue 198 ILE Chi-restraints excluded: chain G residue 240 ASN Chi-restraints excluded: chain G residue 293 THR Chi-restraints excluded: chain G residue 350 THR Chi-restraints excluded: chain G residue 366 SER Chi-restraints excluded: chain G residue 440 MET Chi-restraints excluded: chain G residue 559 ILE Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 169 LYS Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 246 VAL Chi-restraints excluded: chain H residue 327 ILE Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 349 CYS Chi-restraints excluded: chain H residue 355 MET Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 444 LYS Chi-restraints excluded: chain H residue 459 PHE Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain Q residue 41 MET Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 176 ASP Chi-restraints excluded: chain Q residue 180 GLU Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 219 ASN Chi-restraints excluded: chain Q residue 221 THR Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 272 GLU Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 313 LEU Chi-restraints excluded: chain Q residue 320 VAL Chi-restraints excluded: chain Q residue 321 LEU Chi-restraints excluded: chain Q residue 336 CYS Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 469 LEU Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Q residue 546 MET Chi-restraints excluded: chain Z residue 19 LEU Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 48 ASP Chi-restraints excluded: chain Z residue 56 THR Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Z residue 221 HIS Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 242 TYR Chi-restraints excluded: chain Z residue 294 VAL Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 523 ILE Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 20 ILE Chi-restraints excluded: chain a residue 52 MET Chi-restraints excluded: chain a residue 82 ILE Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 114 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 159 ILE Chi-restraints excluded: chain a residue 215 GLU Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 262 ILE Chi-restraints excluded: chain a residue 273 ILE Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 345 GLU Chi-restraints excluded: chain a residue 347 GLU Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 34 LYS Chi-restraints excluded: chain b residue 202 LYS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 288 GLN Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 410 VAL Chi-restraints excluded: chain b residue 463 ILE Chi-restraints excluded: chain d residue 7 SER Chi-restraints excluded: chain d residue 55 ILE Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 165 GLN Chi-restraints excluded: chain d residue 188 ASN Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 353 ILE Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 400 VAL Chi-restraints excluded: chain d residue 460 LEU Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 479 ASN Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 212 MET Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 402 LYS Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 427 LEU Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 512 VAL Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 532 ILE Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 78 MET Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 137 LYS Chi-restraints excluded: chain g residue 139 VAL Chi-restraints excluded: chain g residue 230 VAL Chi-restraints excluded: chain g residue 257 SER Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 310 LEU Chi-restraints excluded: chain g residue 362 ASP Chi-restraints excluded: chain g residue 458 ASP Chi-restraints excluded: chain g residue 587 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 204 ILE Chi-restraints excluded: chain h residue 255 ASP Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 311 ASN Chi-restraints excluded: chain h residue 335 GLN Chi-restraints excluded: chain h residue 342 LYS Chi-restraints excluded: chain h residue 409 ILE Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 470 LEU Chi-restraints excluded: chain h residue 481 VAL Chi-restraints excluded: chain h residue 482 VAL Chi-restraints excluded: chain h residue 488 ILE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain h residue 525 THR Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 98 GLU Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain p residue 184 SER Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 234 LEU Chi-restraints excluded: chain q residue 38 LEU Chi-restraints excluded: chain q residue 46 MET Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 118 ILE Chi-restraints excluded: chain q residue 122 LEU Chi-restraints excluded: chain q residue 152 ASP Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 239 LEU Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 332 LEU Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 352 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 371 PHE Chi-restraints excluded: chain q residue 472 ASN Chi-restraints excluded: chain q residue 520 MET Chi-restraints excluded: chain z residue 63 LEU Chi-restraints excluded: chain z residue 85 GLU Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 163 ASP Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 358 THR Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 862 random chunks: chunk 543 optimal weight: 5.9990 chunk 728 optimal weight: 5.9990 chunk 209 optimal weight: 0.8980 chunk 630 optimal weight: 4.9990 chunk 100 optimal weight: 4.9990 chunk 190 optimal weight: 0.5980 chunk 684 optimal weight: 7.9990 chunk 286 optimal weight: 7.9990 chunk 703 optimal weight: 0.9990 chunk 86 optimal weight: 0.9990 chunk 126 optimal weight: 0.6980 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 209 HIS B 513 ASN ** D 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 337 GLN E 432 ASN G 240 ASN ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 91 GLN ** Z 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 380 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 439 GLN d 140 HIS d 284 ASN ** g 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 237 ASN ** z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 410 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3517 r_free = 0.3517 target = 0.110084 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3380 r_free = 0.3380 target = 0.100900 restraints weight = 109426.751| |-----------------------------------------------------------------------------| r_work (start): 0.3387 rms_B_bonded: 2.25 r_work: 0.3274 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.3130 rms_B_bonded: 4.56 restraints_weight: 0.2500 r_work (final): 0.3130 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8059 moved from start: 0.8180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 67820 Z= 0.204 Angle : 0.668 12.113 91537 Z= 0.328 Chirality : 0.043 0.233 10905 Planarity : 0.004 0.068 11720 Dihedral : 5.633 136.972 9372 Min Nonbonded Distance : 1.728 Molprobity Statistics. All-atom Clashscore : 12.09 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.28 % Favored : 95.66 % Rotamer: Outliers : 3.68 % Allowed : 25.73 % Favored : 70.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.42 % 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: -0.01 (0.09), residues: 8643 helix: 1.05 (0.08), residues: 4228 sheet: -0.35 (0.17), residues: 1038 loop : -1.22 (0.10), residues: 3377 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP H 478 HIS 0.008 0.001 HIS A 209 PHE 0.021 0.001 PHE e 366 TYR 0.029 0.001 TYR z 510 ARG 0.015 0.001 ARG Z 15 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 31842.60 seconds wall clock time: 550 minutes 33.77 seconds (33033.77 seconds total)