Starting phenix.real_space_refine on Sat Feb 17 09:00:28 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yly_33921/02_2024/7yly_33921_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yly_33921/02_2024/7yly_33921.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.05 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yly_33921/02_2024/7yly_33921.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yly_33921/02_2024/7yly_33921.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yly_33921/02_2024/7yly_33921_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yly_33921/02_2024/7yly_33921_updated.pdb" } resolution = 3.05 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= 0.063 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 338 5.16 5 C 42886 2.51 5 N 11892 2.21 5 O 13436 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 "h TYR 362": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 233": "OE1" <-> "OE2" Residue "z ASP 500": "OD1" <-> "OD2" Time to flip residues: 0.20s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 68656 Number of models: 1 Model: "" Number of chains: 48 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: "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: 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: 27.13, per 1000 atoms: 0.40 Number of scatterers: 68656 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 338 16.00 P 32 15.00 Al 14 13.00 Mg 16 11.99 F 42 9.00 O 13436 8.00 N 11892 7.00 C 42886 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 "HETATM68540 O3A ADP g 601 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 20.15 Conformation dependent library (CDL) restraints added in 9.4 seconds 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16568 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 303 helices and 87 sheets defined 47.7% alpha, 6.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.14 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 313 removed outlier: 3.957A pdb=" N LYS A 308 " --> pdb=" O ASP A 304 " (cutoff:3.500A) removed outlier: 5.365A pdb=" N GLU A 309 " --> pdb=" O LEU A 305 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N PHE A 310 " --> pdb=" O CYS A 306 " (cutoff:3.500A) 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: 3.729A pdb=" N ASP B 386 " --> pdb=" O ARG B 382 " (cutoff:3.500A) 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: 3.507A pdb=" N LEU D 469 " --> pdb=" O VAL D 465 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG D 470 " --> pdb=" O VAL D 466 " (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: 3.750A pdb=" N VAL E 123 " --> pdb=" O THR E 119 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA E 126 " --> pdb=" O VAL E 122 " (cutoff:3.500A) 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 509 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) Processing helix chain 'G' and resid 511 through 520 removed outlier: 3.959A pdb=" N LEU G 516 " --> pdb=" O ILE G 512 " (cutoff:3.500A) 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 removed outlier: 3.779A pdb=" N ILE H 86 " --> pdb=" O LEU H 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA H 92 " --> pdb=" O ALA H 89 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLU H 93 " --> pdb=" O GLN H 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 98 through 117 removed outlier: 3.815A pdb=" N LEU H 104 " --> pdb=" O SER H 100 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLU H 107 " --> pdb=" O ILE H 103 " (cutoff:3.500A) 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 'P' and resid 50 through 57 removed outlier: 4.061A pdb=" N ARG P 55 " --> pdb=" O GLN P 51 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N LEU P 56 " --> pdb=" O HIS P 52 " (cutoff:3.500A) Processing helix chain 'P' and resid 61 through 68 removed outlier: 3.875A pdb=" N GLU P 65 " --> pdb=" O LEU P 61 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N GLU P 66 " --> pdb=" O SER P 62 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N LEU P 67 " --> pdb=" O ASP P 63 " (cutoff:3.500A) removed outlier: 4.183A 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 93 removed outlier: 3.925A pdb=" N TYR P 79 " --> pdb=" O PHE P 75 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LYS P 82 " --> pdb=" O ALA P 78 " (cutoff:3.500A) Processing helix chain 'P' and resid 105 through 110 removed outlier: 3.557A pdb=" N ASN P 108 " --> pdb=" O PRO P 105 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N GLU P 110 " --> pdb=" O TYR P 107 " (cutoff:3.500A) Processing helix chain 'P' and resid 112 through 116 removed outlier: 3.675A pdb=" N GLN P 116 " --> pdb=" O THR P 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 112 through 116' Processing helix chain 'P' and resid 148 through 163 removed outlier: 3.570A pdb=" N ILE P 152 " --> pdb=" O LEU P 148 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N CYS P 162 " --> pdb=" O GLN P 158 " (cutoff:3.500A) removed outlier: 3.640A 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 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: 3.884A pdb=" N THR Q 44 " --> pdb=" O GLN Q 40 " (cutoff:3.500A) removed outlier: 4.030A 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: 3.520A pdb=" N ALA Q 107 " --> pdb=" O VAL Q 103 " (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 156 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: 4.048A pdb=" N GLY d 101 " --> pdb=" O VAL d 97 " (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: 3.943A pdb=" N GLU e 135 " --> pdb=" O ASP e 131 " (cutoff:3.500A) removed outlier: 3.863A 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 384 through 405 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: 3.701A pdb=" N GLY q 108 " --> pdb=" O MET q 104 " (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 246 removed outlier: 7.087A pdb=" N VAL A 295 " --> pdb=" O ALA A 245 " (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 removed outlier: 3.578A pdb=" N SER H 63 " --> pdb=" O ILE H 51 " (cutoff:3.500A) 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 'P' and resid 137 through 142 removed outlier: 3.795A pdb=" N THR P 188 " --> pdb=" O LEU P 142 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU P 189 " --> pdb=" O MET P 201 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LYS P 199 " --> pdb=" O VAL P 191 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N TYR P 193 " --> pdb=" O VAL P 197 " (cutoff:3.500A) removed outlier: 5.282A pdb=" N VAL P 197 " --> pdb=" O TYR P 193 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'Q' and resid 19 through 22 Processing sheet with id= AI, first strand: chain 'Q' and resid 53 through 56 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= AJ, 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= AK, 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= AL, 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= AL Processing sheet with id= AM, first strand: chain 'Q' and resid 419 through 421 Processing sheet with id= AN, 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= AO, 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= AP, 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= AQ, 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= AR, first strand: chain 'Z' and resid 353 through 359 Processing sheet with id= AS, 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= AT, 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= AU, first strand: chain 'a' and resid 51 through 54 Processing sheet with id= AV, 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= AW, 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= AX, 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= AX Processing sheet with id= AY, first strand: chain 'a' and resid 360 through 365 Processing sheet with id= AZ, first strand: chain 'a' and resid 418 through 420 Processing sheet with id= BA, 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= BB, 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= BC, 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= BD, 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= BD Processing sheet with id= BE, 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= BE Processing sheet with id= BF, first strand: chain 'b' and resid 400 through 402 Processing sheet with id= BG, first strand: chain 'b' and resid 470 through 473 Processing sheet with id= BH, first strand: chain 'd' and resid 46 through 49 Processing sheet with id= BI, 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= BJ, 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= BJ Processing sheet with id= BK, 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= BL, first strand: chain 'd' and resid 410 through 412 Processing sheet with id= BM, first strand: chain 'd' and resid 480 through 483 Processing sheet with id= BN, first strand: chain 'e' and resid 72 through 75 Processing sheet with id= BO, 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= BO Processing sheet with id= BP, 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= BP Processing sheet with id= BQ, 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= BR, first strand: chain 'g' and resid 205 through 209 Processing sheet with id= BS, 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= BS Processing sheet with id= BT, 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= BU, first strand: chain 'g' and resid 472 through 474 Processing sheet with id= BV, first strand: chain 'h' and resid 51 through 54 Processing sheet with id= BW, 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= BW Processing sheet with id= BX, first strand: chain 'h' and resid 351 through 356 removed outlier: 3.826A pdb=" N MET h 355 " --> pdb=" O TYR h 362 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N TYR h 362 " --> pdb=" O MET h 355 " (cutoff:3.500A) Processing sheet with id= BY, 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= BZ, 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= CA, 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= CB, 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= CC, 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= CD, first strand: chain 'q' and resid 419 through 421 Processing sheet with id= CE, 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= CF, 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= CG, 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= CH, 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) Processing sheet with id= CI, first strand: chain 'z' and resid 490 through 492 removed outlier: 3.526A pdb=" N ASP z 497 " --> pdb=" O ASP z 492 " (cutoff:3.500A) 2585 hydrogen bonds defined for protein. 7152 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: 22.37 Time building geometry restraints manager: 22.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 12074 1.30 - 1.43: 14834 1.43 - 1.56: 41840 1.56 - 1.68: 74 1.68 - 1.81: 592 Bond restraints: 69414 Sorted by residual: bond pdb=" CA MET Q 46 " pdb=" C MET Q 46 " ideal model delta sigma weight residual 1.520 1.436 0.084 1.21e-02 6.83e+03 4.86e+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=" 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 bond pdb=" CA SER D 462 " pdb=" C SER D 462 " ideal model delta sigma weight residual 1.523 1.437 0.087 1.30e-02 5.92e+03 4.44e+01 ... (remaining 69409 not shown) Histogram of bond angle deviations from ideal: 97.85 - 105.56: 1097 105.56 - 113.27: 39007 113.27 - 120.98: 34155 120.98 - 128.69: 18992 128.69 - 136.40: 420 Bond angle restraints: 93671 Sorted by residual: 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 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 angle pdb=" N LEU b 238 " pdb=" CA LEU b 238 " pdb=" C LEU b 238 " ideal model delta sigma weight residual 112.92 101.63 11.29 1.23e+00 6.61e-01 8.43e+01 angle pdb=" N THR Q 65 " pdb=" CA THR Q 65 " pdb=" C THR Q 65 " ideal model delta sigma weight residual 109.07 122.88 -13.81 1.52e+00 4.33e-01 8.26e+01 angle pdb=" N GLY Z 250 " pdb=" CA GLY Z 250 " pdb=" C GLY Z 250 " ideal model delta sigma weight residual 111.54 123.44 -11.90 1.36e+00 5.41e-01 7.66e+01 ... (remaining 93666 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 31.18: 42431 31.18 - 62.36: 505 62.36 - 93.54: 32 93.54 - 124.72: 7 124.72 - 155.90: 3 Dihedral angle restraints: 42978 sinusoidal: 17421 harmonic: 25557 Sorted by residual: 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 dihedral pdb=" C5' ADP b 601 " pdb=" O5' ADP b 601 " pdb=" PA ADP b 601 " pdb=" O2A ADP b 601 " ideal model delta sinusoidal sigma weight residual 300.00 170.15 129.86 1 2.00e+01 2.50e-03 3.94e+01 ... (remaining 42975 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.146: 11000 0.146 - 0.292: 98 0.292 - 0.438: 22 0.438 - 0.584: 9 0.584 - 0.731: 2 Chirality restraints: 11131 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 TYR A 500 " pdb=" N TYR A 500 " pdb=" C TYR A 500 " pdb=" CB TYR A 500 " both_signs ideal model delta sigma weight residual False 2.51 1.93 0.58 2.00e-01 2.50e+01 8.54e+00 ... (remaining 11128 not shown) Planarity restraints: 12004 Sorted by residual: 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 MET E 522 " -0.025 2.00e-02 2.50e+03 4.93e-02 2.44e+01 pdb=" C MET E 522 " 0.085 2.00e-02 2.50e+03 pdb=" O MET E 522 " -0.031 2.00e-02 2.50e+03 pdb=" N LYS E 523 " -0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU e 107 " 0.023 2.00e-02 2.50e+03 4.66e-02 2.17e+01 pdb=" C LEU e 107 " -0.080 2.00e-02 2.50e+03 pdb=" O LEU e 107 " 0.030 2.00e-02 2.50e+03 pdb=" N SER e 108 " 0.027 2.00e-02 2.50e+03 ... (remaining 12001 not shown) Histogram of nonbonded interaction distances: 1.83 - 2.44: 213 2.44 - 3.06: 40679 3.06 - 3.67: 100137 3.67 - 4.29: 149605 4.29 - 4.90: 242867 Nonbonded interactions: 533501 Sorted by model distance: nonbonded pdb=" CE LYS E 191 " pdb=" F1 AF3 E 603 " model vdw 1.830 3.390 nonbonded pdb=" OD1 ASP E 86 " pdb=" F3 AF3 E 603 " model vdw 2.005 2.390 nonbonded pdb=" OG1 THR H 98 " pdb=" F3 AF3 H 603 " model vdw 2.011 2.390 nonbonded pdb=" O3A ADP H 601 " pdb="MG MG H 602 " model vdw 2.051 2.170 nonbonded pdb=" OG1 THR d 93 " pdb=" F3 AF3 d 603 " model vdw 2.051 2.390 ... (remaining 533496 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 'P' selection = chain 'p' } 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: 0.850 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.040 Extract box with map and model: 6.450 Check model and map are aligned: 0.770 Set scattering table: 0.490 Process input model: 137.400 Find NCS groups from input model: 6.350 Set up NCS constraints: 0.590 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.840 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 155.790 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7106 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 : 0.006 0.094 69414 Z= 0.415 Angle : 0.861 13.811 93671 Z= 0.497 Chirality : 0.054 0.731 11131 Planarity : 0.004 0.075 12004 Dihedral : 10.597 155.899 26410 Min Nonbonded Distance : 1.830 Molprobity Statistics. All-atom Clashscore : 2.42 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.90 % Favored : 96.00 % Rotamer: Outliers : 0.72 % Allowed : 3.20 % Favored : 96.08 % Cbeta Deviations : 0.13 % Peptide Plane: Cis-proline : 0.82 % 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: -3.86 (0.07), residues: 8830 helix: -2.93 (0.05), residues: 4035 sheet: -1.98 (0.16), residues: 805 loop : -2.12 (0.08), residues: 3990 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 0.004 0.001 ARG g 514 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3011 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 2957 time to evaluate : 6.012 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: A 71 SER cc_start: 0.7969 (t) cc_final: 0.7556 (m) REVERT: A 81 LYS cc_start: 0.8254 (mmtp) cc_final: 0.7662 (mttp) REVERT: A 85 GLU cc_start: 0.6255 (mt-10) cc_final: 0.5972 (mt-10) REVERT: A 164 MET cc_start: 0.8143 (tpp) cc_final: 0.7938 (mmm) REVERT: A 197 LYS cc_start: 0.7544 (mttm) cc_final: 0.6682 (ptpt) REVERT: A 222 TYR cc_start: 0.7434 (t80) cc_final: 0.7069 (t80) REVERT: A 275 LYS cc_start: 0.8486 (mttm) cc_final: 0.8080 (mtmm) REVERT: A 280 ILE cc_start: 0.8743 (tt) cc_final: 0.8358 (tp) REVERT: A 314 LYS cc_start: 0.8819 (mttt) cc_final: 0.8541 (mtmm) REVERT: A 351 GLU cc_start: 0.7207 (mm-30) cc_final: 0.6907 (mm-30) REVERT: A 359 ASP cc_start: 0.6526 (m-30) cc_final: 0.6230 (m-30) REVERT: A 368 ASP cc_start: 0.7341 (t0) cc_final: 0.6933 (p0) REVERT: A 396 ASP cc_start: 0.7362 (m-30) cc_final: 0.6942 (m-30) REVERT: A 410 LYS cc_start: 0.6409 (ttmt) cc_final: 0.6064 (tttm) REVERT: A 412 THR cc_start: 0.7699 (m) cc_final: 0.7397 (m) REVERT: A 445 GLN cc_start: 0.7880 (tm-30) cc_final: 0.7079 (tm-30) REVERT: A 446 LEU cc_start: 0.7229 (mm) cc_final: 0.6430 (tp) REVERT: A 450 GLU cc_start: 0.7071 (mm-30) cc_final: 0.6517 (mm-30) REVERT: A 476 LYS cc_start: 0.8307 (mttt) cc_final: 0.8070 (mmmm) REVERT: A 508 LYS cc_start: 0.7166 (ptpp) cc_final: 0.6954 (ptpp) REVERT: A 519 GLU cc_start: 0.6697 (mt-10) cc_final: 0.6376 (mt-10) REVERT: A 540 ARG cc_start: 0.7841 (mtp85) cc_final: 0.7428 (mtp85) REVERT: A 544 MET cc_start: 0.6381 (tpp) cc_final: 0.6161 (tpt) REVERT: B 9 GLN cc_start: 0.7734 (tt0) cc_final: 0.7500 (tt0) REVERT: B 82 LYS cc_start: 0.8296 (tttm) cc_final: 0.7793 (tttm) REVERT: B 86 ASP cc_start: 0.7248 (m-30) cc_final: 0.6981 (m-30) REVERT: B 101 GLU cc_start: 0.6862 (tp30) cc_final: 0.6619 (tp30) REVERT: B 107 GLU cc_start: 0.7755 (tt0) cc_final: 0.7472 (tt0) REVERT: B 111 ASP cc_start: 0.7777 (t0) cc_final: 0.7479 (t0) REVERT: B 202 LYS cc_start: 0.8515 (ttmm) cc_final: 0.7800 (ttmm) REVERT: B 205 ASP cc_start: 0.7634 (m-30) cc_final: 0.7222 (m-30) REVERT: B 231 ILE cc_start: 0.8537 (mp) cc_final: 0.8300 (mm) REVERT: B 269 MET cc_start: 0.8041 (tpp) cc_final: 0.7700 (tpp) REVERT: B 270 LYS cc_start: 0.8164 (tttm) cc_final: 0.7902 (ttpp) REVERT: B 289 LEU cc_start: 0.7558 (pp) cc_final: 0.7332 (pp) REVERT: B 307 GLU cc_start: 0.6714 (pt0) cc_final: 0.6496 (pt0) REVERT: B 315 GLU cc_start: 0.7073 (tp30) cc_final: 0.6119 (tp30) REVERT: B 319 LEU cc_start: 0.8945 (mt) cc_final: 0.8294 (mt) REVERT: B 320 VAL cc_start: 0.8980 (t) cc_final: 0.8689 (p) REVERT: B 344 GLU cc_start: 0.6444 (tt0) cc_final: 0.6120 (tt0) REVERT: B 363 GLU cc_start: 0.7193 (mt-10) cc_final: 0.6916 (mt-10) REVERT: B 377 LEU cc_start: 0.8088 (OUTLIER) cc_final: 0.7845 (mt) REVERT: B 396 LYS cc_start: 0.8345 (ptmt) cc_final: 0.8101 (ptmm) REVERT: B 402 LEU cc_start: 0.8105 (mt) cc_final: 0.7700 (mt) REVERT: B 408 GLU cc_start: 0.7560 (mp0) cc_final: 0.7178 (mp0) REVERT: B 427 SER cc_start: 0.8835 (m) cc_final: 0.8417 (t) REVERT: B 439 GLN cc_start: 0.6620 (mm-40) cc_final: 0.6314 (mm-40) REVERT: B 473 ASP cc_start: 0.8031 (t0) cc_final: 0.7787 (t0) REVERT: B 482 MET cc_start: 0.8823 (mmp) cc_final: 0.8538 (mmm) REVERT: B 485 LEU cc_start: 0.9149 (mt) cc_final: 0.8915 (mt) REVERT: B 518 ARG cc_start: 0.7203 (mtp85) cc_final: 0.6989 (mtp85) REVERT: D 42 LYS cc_start: 0.8579 (mmtt) cc_final: 0.8290 (mmtm) REVERT: D 44 MET cc_start: 0.8518 (mmm) cc_final: 0.8243 (mmm) REVERT: D 46 LYS cc_start: 0.7207 (mmtm) cc_final: 0.7001 (mttp) REVERT: D 68 MET cc_start: 0.6679 (mtm) cc_final: 0.6376 (mtp) REVERT: D 108 GLU cc_start: 0.7333 (tt0) cc_final: 0.6899 (tt0) REVERT: D 125 GLN cc_start: 0.8427 (mm110) cc_final: 0.8020 (mm-40) REVERT: D 149 GLN cc_start: 0.8993 (mm-40) cc_final: 0.8505 (mm-40) REVERT: D 159 SER cc_start: 0.8438 (m) cc_final: 0.8123 (p) REVERT: D 161 LYS cc_start: 0.8554 (OUTLIER) cc_final: 0.7695 (mttp) REVERT: D 196 LEU cc_start: 0.8741 (mm) cc_final: 0.8356 (mt) REVERT: D 231 LYS cc_start: 0.8051 (pttm) cc_final: 0.7817 (pttm) REVERT: D 233 LYS cc_start: 0.7758 (mtmm) cc_final: 0.7386 (mtmm) REVERT: D 277 LYS cc_start: 0.7136 (mtmt) cc_final: 0.6880 (mtmm) REVERT: D 282 LYS cc_start: 0.8131 (ptpp) cc_final: 0.7685 (ptpp) REVERT: D 309 ASN cc_start: 0.8307 (m-40) cc_final: 0.8091 (m-40) REVERT: D 311 MET cc_start: 0.7768 (mtp) cc_final: 0.7505 (mtm) REVERT: D 321 ILE cc_start: 0.8805 (mm) cc_final: 0.8410 (tp) REVERT: D 427 LYS cc_start: 0.8700 (tttt) cc_final: 0.7834 (tttt) REVERT: D 441 GLN cc_start: 0.8234 (tp40) cc_final: 0.7975 (mm-40) REVERT: D 464 LYS cc_start: 0.8333 (mttt) cc_final: 0.7946 (mttt) REVERT: D 490 THR cc_start: 0.8318 (t) cc_final: 0.7843 (p) REVERT: E 56 SER cc_start: 0.8581 (m) cc_final: 0.8001 (p) REVERT: E 80 GLU cc_start: 0.7489 (tt0) cc_final: 0.7250 (tt0) REVERT: E 85 ASN cc_start: 0.8526 (p0) cc_final: 0.7531 (p0) REVERT: E 131 ASP cc_start: 0.7270 (m-30) cc_final: 0.6787 (m-30) REVERT: E 163 GLU cc_start: 0.6777 (mt-10) cc_final: 0.6504 (mt-10) REVERT: E 196 ASP cc_start: 0.5748 (t0) cc_final: 0.4048 (t70) REVERT: E 280 LYS cc_start: 0.6625 (ptmm) cc_final: 0.6168 (ptmm) REVERT: E 286 LYS cc_start: 0.8088 (mtmt) cc_final: 0.7583 (mtmt) REVERT: E 308 GLU cc_start: 0.7530 (tt0) cc_final: 0.7299 (tt0) REVERT: E 329 ASP cc_start: 0.6094 (m-30) cc_final: 0.5735 (m-30) REVERT: E 379 ARG cc_start: 0.8089 (ptt-90) cc_final: 0.7599 (ptt-90) REVERT: E 396 GLU cc_start: 0.5713 (mt-10) cc_final: 0.5001 (mt-10) REVERT: E 466 GLN cc_start: 0.8061 (tt0) cc_final: 0.7801 (tt0) REVERT: E 481 MET cc_start: 0.7862 (mtp) cc_final: 0.7576 (mtp) REVERT: E 495 LEU cc_start: 0.8040 (mm) cc_final: 0.7794 (tp) REVERT: E 521 ASP cc_start: 0.8552 (t0) cc_final: 0.8190 (t0) REVERT: E 528 VAL cc_start: 0.8334 (t) cc_final: 0.8008 (m) REVERT: E 546 ARG cc_start: 0.8359 (ttp80) cc_final: 0.7877 (ttm170) REVERT: E 547 MET cc_start: 0.7695 (ttm) cc_final: 0.7244 (ttm) REVERT: G 50 ASP cc_start: 0.6004 (p0) cc_final: 0.5694 (p0) REVERT: G 56 VAL cc_start: 0.8290 (t) cc_final: 0.7840 (p) REVERT: G 80 GLU cc_start: 0.7633 (mm-30) cc_final: 0.7108 (mm-30) REVERT: G 86 ASP cc_start: 0.7752 (t0) cc_final: 0.7274 (t0) REVERT: G 87 GLU cc_start: 0.7061 (mp0) cc_final: 0.6687 (mp0) REVERT: G 102 GLU cc_start: 0.7918 (mp0) cc_final: 0.7707 (mp0) REVERT: G 151 MET cc_start: 0.8349 (tpp) cc_final: 0.8013 (mmm) REVERT: G 173 GLU cc_start: 0.7657 (tp30) cc_final: 0.6459 (tp30) REVERT: G 177 ASP cc_start: 0.7714 (m-30) cc_final: 0.5645 (m-30) REVERT: G 199 ASP cc_start: 0.8029 (p0) cc_final: 0.6866 (m-30) REVERT: G 205 ARG cc_start: 0.6506 (tpm170) cc_final: 0.6116 (mmm160) REVERT: G 252 TYR cc_start: 0.8409 (t80) cc_final: 0.7510 (t80) REVERT: G 253 LYS cc_start: 0.8589 (mttp) cc_final: 0.8161 (mmtp) REVERT: G 266 GLU cc_start: 0.7917 (pm20) cc_final: 0.7705 (pm20) REVERT: G 274 GLN cc_start: 0.7608 (tt0) cc_final: 0.7352 (mt0) REVERT: G 278 GLU cc_start: 0.7591 (OUTLIER) cc_final: 0.7232 (pp20) REVERT: G 282 LEU cc_start: 0.8584 (tp) cc_final: 0.8059 (tt) REVERT: G 299 LYS cc_start: 0.8552 (mmtm) cc_final: 0.8087 (mmtp) REVERT: G 341 GLU cc_start: 0.7834 (pm20) cc_final: 0.7578 (pm20) REVERT: G 451 GLU cc_start: 0.7380 (tp30) cc_final: 0.7071 (tp30) REVERT: G 464 ARG cc_start: 0.7744 (mtm180) cc_final: 0.7505 (mtp85) REVERT: G 509 MET cc_start: 0.8325 (mmt) cc_final: 0.7718 (mmt) REVERT: G 523 ASP cc_start: 0.7506 (t0) cc_final: 0.4896 (t0) REVERT: G 545 ASP cc_start: 0.8203 (t0) cc_final: 0.7669 (t0) REVERT: G 547 ASP cc_start: 0.7935 (m-30) cc_final: 0.7694 (m-30) REVERT: G 553 ASP cc_start: 0.5829 (p0) cc_final: 0.5476 (p0) REVERT: G 575 GLU cc_start: 0.7758 (mm-30) cc_final: 0.7518 (mm-30) REVERT: H 38 GLU cc_start: 0.7696 (tp30) cc_final: 0.7013 (tp30) REVERT: H 63 SER cc_start: 0.7980 (t) cc_final: 0.7437 (m) REVERT: H 71 LYS cc_start: 0.7973 (tppp) cc_final: 0.7751 (tppp) REVERT: H 124 LEU cc_start: 0.8355 (mt) cc_final: 0.8131 (mt) REVERT: H 262 GLU cc_start: 0.7361 (tt0) cc_final: 0.7094 (tt0) REVERT: H 268 GLN cc_start: 0.8203 (tp40) cc_final: 0.7789 (tp40) REVERT: H 272 ASP cc_start: 0.7493 (m-30) cc_final: 0.7187 (m-30) REVERT: H 326 VAL cc_start: 0.7981 (t) cc_final: 0.7728 (t) REVERT: H 395 ASP cc_start: 0.6453 (m-30) cc_final: 0.5990 (m-30) REVERT: H 407 LYS cc_start: 0.8485 (mptt) cc_final: 0.8014 (mmtm) REVERT: H 463 GLU cc_start: 0.7465 (tt0) cc_final: 0.7127 (tt0) REVERT: H 466 ASN cc_start: 0.8192 (m-40) cc_final: 0.7586 (m-40) REVERT: P 95 LYS cc_start: 0.8752 (mttt) cc_final: 0.8545 (mttt) REVERT: P 103 ASN cc_start: 0.7779 (t0) cc_final: 0.7468 (t0) REVERT: P 106 GLU cc_start: 0.8154 (mt-10) cc_final: 0.7894 (mt-10) REVERT: P 107 TYR cc_start: 0.8764 (t80) cc_final: 0.8552 (t80) REVERT: P 110 GLU cc_start: 0.7651 (mm-30) cc_final: 0.7099 (mm-30) REVERT: P 113 LEU cc_start: 0.8811 (mt) cc_final: 0.8297 (mt) REVERT: P 147 LYS cc_start: 0.8920 (mmtt) cc_final: 0.8663 (mmmm) REVERT: P 152 ILE cc_start: 0.8965 (mt) cc_final: 0.8734 (mt) REVERT: P 155 HIS cc_start: 0.7989 (t70) cc_final: 0.7736 (t70) REVERT: P 163 LYS cc_start: 0.8366 (mtpt) cc_final: 0.8118 (mtpt) REVERT: P 181 TYR cc_start: 0.7889 (t80) cc_final: 0.7601 (t80) REVERT: P 183 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7290 (mt-10) REVERT: P 185 ASN cc_start: 0.8582 (m-40) cc_final: 0.8349 (m-40) REVERT: P 199 LYS cc_start: 0.8398 (tptt) cc_final: 0.8180 (tptt) REVERT: P 223 LYS cc_start: 0.8617 (mttt) cc_final: 0.8314 (mttt) REVERT: P 229 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7619 (mt-10) REVERT: P 237 ASN cc_start: 0.8022 (m-40) cc_final: 0.7723 (m-40) REVERT: Q 61 LYS cc_start: 0.8623 (tttm) cc_final: 0.8354 (tttm) REVERT: Q 67 ASP cc_start: 0.7536 (t0) cc_final: 0.7293 (t0) REVERT: Q 109 GLU cc_start: 0.7052 (mm-30) cc_final: 0.6648 (mm-30) REVERT: Q 136 LYS cc_start: 0.8137 (mmpt) cc_final: 0.7825 (mmpt) REVERT: Q 180 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7541 (mm-30) REVERT: Q 184 GLU cc_start: 0.7196 (tp30) cc_final: 0.6829 (tp30) REVERT: Q 189 VAL cc_start: 0.8783 (m) cc_final: 0.8554 (p) REVERT: Q 201 TYR cc_start: 0.6025 (t80) cc_final: 0.5636 (t80) REVERT: Q 242 ASP cc_start: 0.4725 (m-30) cc_final: 0.3718 (t70) REVERT: Q 254 LEU cc_start: 0.8269 (mt) cc_final: 0.8015 (mm) REVERT: Q 265 VAL cc_start: 0.4842 (m) cc_final: 0.4554 (m) REVERT: Q 269 ASN cc_start: 0.8024 (p0) cc_final: 0.7575 (p0) REVERT: Q 278 LYS cc_start: 0.8963 (mttt) cc_final: 0.8668 (mtmm) REVERT: Q 281 GLU cc_start: 0.7703 (mt-10) cc_final: 0.7440 (mt-10) REVERT: Q 287 MET cc_start: 0.6973 (mtm) cc_final: 0.6571 (mtm) REVERT: Q 296 VAL cc_start: 0.8185 (p) cc_final: 0.7819 (m) REVERT: Q 320 VAL cc_start: 0.8095 (t) cc_final: 0.7788 (m) REVERT: Q 357 THR cc_start: 0.5486 (OUTLIER) cc_final: 0.5253 (t) REVERT: Q 359 LYS cc_start: 0.8267 (mmmt) cc_final: 0.7678 (mmmt) REVERT: Q 399 ARG cc_start: 0.7542 (mtm110) cc_final: 0.7266 (ptp90) REVERT: Q 403 ASP cc_start: 0.7135 (m-30) cc_final: 0.6866 (m-30) REVERT: Q 418 LYS cc_start: 0.7639 (mtmp) cc_final: 0.7010 (mtmt) REVERT: Q 427 GLU cc_start: 0.7517 (mp0) cc_final: 0.7024 (mp0) REVERT: Q 446 GLN cc_start: 0.7489 (tt0) cc_final: 0.7165 (tt0) REVERT: Q 465 GLU cc_start: 0.7674 (tm-30) cc_final: 0.7411 (tm-30) REVERT: Q 502 ASP cc_start: 0.8168 (p0) cc_final: 0.7966 (p0) REVERT: Q 507 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.6898 (tm-30) REVERT: Q 513 ARG cc_start: 0.7699 (mtm180) cc_final: 0.7093 (mtm180) REVERT: Q 524 LYS cc_start: 0.7883 (mmmm) cc_final: 0.7649 (mmtp) REVERT: Q 546 MET cc_start: 0.8390 (mtm) cc_final: 0.8183 (mtm) REVERT: Z 16 ASP cc_start: 0.5974 (m-30) cc_final: 0.5666 (m-30) REVERT: Z 20 LYS cc_start: 0.7545 (mmtt) cc_final: 0.7131 (ttpt) REVERT: Z 31 SER cc_start: 0.8803 (t) cc_final: 0.8580 (p) REVERT: Z 120 ASP cc_start: 0.7368 (t0) cc_final: 0.6989 (t0) REVERT: Z 148 GLU cc_start: 0.7630 (tp30) cc_final: 0.7219 (tp30) REVERT: Z 173 ILE cc_start: 0.8710 (mm) cc_final: 0.8476 (mt) REVERT: Z 193 MET cc_start: 0.5422 (ttt) cc_final: 0.5057 (ttm) REVERT: Z 205 LYS cc_start: 0.8297 (mppt) cc_final: 0.8096 (mppt) REVERT: Z 243 GLU cc_start: 0.7756 (tp30) cc_final: 0.7419 (tp30) REVERT: Z 245 THR cc_start: 0.8316 (OUTLIER) cc_final: 0.7993 (p) REVERT: Z 248 ASN cc_start: 0.7475 (OUTLIER) cc_final: 0.7194 (t0) REVERT: Z 268 LYS cc_start: 0.7500 (ttmm) cc_final: 0.7203 (ttmm) REVERT: Z 297 ASN cc_start: 0.7264 (t0) cc_final: 0.7005 (t0) REVERT: Z 341 GLU cc_start: 0.6587 (tp30) cc_final: 0.6194 (tp30) REVERT: Z 353 LEU cc_start: 0.7072 (tp) cc_final: 0.6332 (tp) REVERT: Z 369 GLU cc_start: 0.7521 (mt-10) cc_final: 0.6982 (mt-10) REVERT: Z 378 ILE cc_start: 0.8581 (mt) cc_final: 0.8313 (tt) REVERT: Z 449 GLU cc_start: 0.7725 (tt0) cc_final: 0.7515 (tt0) REVERT: Z 452 LEU cc_start: 0.8542 (mm) cc_final: 0.7712 (mm) REVERT: Z 456 LYS cc_start: 0.7542 (ptpp) cc_final: 0.7151 (ptpp) REVERT: Z 468 ASP cc_start: 0.7176 (m-30) cc_final: 0.6778 (m-30) REVERT: a 91 ASP cc_start: 0.7964 (t70) cc_final: 0.7733 (t70) REVERT: a 92 ARG cc_start: 0.8077 (mtm110) cc_final: 0.7875 (mtm-85) REVERT: a 94 ILE cc_start: 0.8699 (mm) cc_final: 0.8462 (mm) REVERT: a 107 GLU cc_start: 0.7386 (tp30) cc_final: 0.7038 (tp30) REVERT: a 135 GLU cc_start: 0.7349 (mm-30) cc_final: 0.6683 (mm-30) REVERT: a 272 GLN cc_start: 0.7628 (mm-40) cc_final: 0.7326 (mm-40) REVERT: a 359 ASP cc_start: 0.6928 (m-30) cc_final: 0.6620 (m-30) REVERT: a 360 GLU cc_start: 0.7303 (tt0) cc_final: 0.6920 (tt0) REVERT: a 460 LYS cc_start: 0.7951 (mttp) cc_final: 0.7742 (mttm) REVERT: a 500 TYR cc_start: 0.7463 (m-10) cc_final: 0.7238 (m-10) REVERT: a 503 ASP cc_start: 0.6931 (t0) cc_final: 0.6265 (m-30) REVERT: a 508 LYS cc_start: 0.7962 (mttp) cc_final: 0.7584 (mttp) REVERT: a 522 ILE cc_start: 0.8075 (tt) cc_final: 0.7786 (tp) REVERT: a 544 MET cc_start: 0.7181 (mmm) cc_final: 0.6809 (mmm) REVERT: b 59 ASP cc_start: 0.7066 (m-30) cc_final: 0.6757 (m-30) REVERT: b 82 LYS cc_start: 0.7502 (tptp) cc_final: 0.6834 (tptp) REVERT: b 86 ASP cc_start: 0.7246 (m-30) cc_final: 0.6457 (m-30) REVERT: b 105 GLU cc_start: 0.7228 (mm-30) cc_final: 0.6575 (mm-30) REVERT: b 108 LYS cc_start: 0.8397 (mtmm) cc_final: 0.7855 (mtmm) REVERT: b 109 LEU cc_start: 0.7756 (mm) cc_final: 0.7466 (mt) REVERT: b 113 SER cc_start: 0.8877 (t) cc_final: 0.8482 (p) REVERT: b 133 ASP cc_start: 0.7769 (m-30) cc_final: 0.7381 (m-30) REVERT: b 158 LYS cc_start: 0.8473 (mttp) cc_final: 0.8237 (mmtp) REVERT: b 210 GLU cc_start: 0.5823 (tm-30) cc_final: 0.4925 (tm-30) REVERT: b 231 ILE cc_start: 0.8691 (mt) cc_final: 0.8408 (mm) REVERT: b 244 LYS cc_start: 0.8832 (mtmt) cc_final: 0.8238 (mtmm) REVERT: b 251 LYS cc_start: 0.8428 (mmmt) cc_final: 0.8074 (mmmm) REVERT: b 252 VAL cc_start: 0.6726 (t) cc_final: 0.6465 (t) REVERT: b 268 LYS cc_start: 0.7812 (tmtt) cc_final: 0.7576 (tttm) REVERT: b 270 LYS cc_start: 0.8073 (tptp) cc_final: 0.7851 (ttmm) REVERT: b 286 ASN cc_start: 0.7145 (t0) cc_final: 0.6751 (t0) REVERT: b 291 TYR cc_start: 0.7388 (m-80) cc_final: 0.6858 (m-80) REVERT: b 292 ASP cc_start: 0.7780 (m-30) cc_final: 0.7400 (m-30) REVERT: b 295 GLU cc_start: 0.7516 (tp30) cc_final: 0.7288 (tp30) REVERT: b 296 GLN cc_start: 0.8110 (tm-30) cc_final: 0.7512 (tm-30) REVERT: b 315 GLU cc_start: 0.7302 (tp30) cc_final: 0.6697 (tp30) REVERT: b 319 LEU cc_start: 0.8158 (mt) cc_final: 0.7570 (mp) REVERT: b 328 THR cc_start: 0.8519 (p) cc_final: 0.8295 (p) REVERT: b 386 ASP cc_start: 0.6859 (m-30) cc_final: 0.6624 (m-30) REVERT: b 395 THR cc_start: 0.8820 (m) cc_final: 0.8581 (p) REVERT: b 396 LYS cc_start: 0.8647 (ptmm) cc_final: 0.8298 (ptmm) REVERT: b 458 LYS cc_start: 0.8244 (mttt) cc_final: 0.8034 (mtmm) REVERT: b 469 THR cc_start: 0.8305 (t) cc_final: 0.8054 (t) REVERT: b 518 ARG cc_start: 0.7658 (ttp-170) cc_final: 0.7439 (mtp-110) REVERT: d 10 THR cc_start: 0.6002 (OUTLIER) cc_final: 0.5728 (p) REVERT: d 33 ASP cc_start: 0.7238 (m-30) cc_final: 0.6767 (m-30) REVERT: d 86 ASP cc_start: 0.8275 (t0) cc_final: 0.7966 (t0) REVERT: d 129 LYS cc_start: 0.8498 (tttt) cc_final: 0.8171 (tttt) REVERT: d 133 ASP cc_start: 0.7425 (m-30) cc_final: 0.6960 (m-30) REVERT: d 240 GLN cc_start: 0.7882 (mp10) cc_final: 0.7600 (mp10) REVERT: d 245 LYS cc_start: 0.7255 (ptmm) cc_final: 0.6445 (pttp) REVERT: d 256 ASP cc_start: 0.6927 (t0) cc_final: 0.6136 (t70) REVERT: d 314 LYS cc_start: 0.7389 (mtmm) cc_final: 0.7094 (mtmm) REVERT: d 322 GLU cc_start: 0.7701 (mt-10) cc_final: 0.7480 (mt-10) REVERT: d 335 ASP cc_start: 0.7028 (t0) cc_final: 0.6626 (p0) REVERT: d 349 LEU cc_start: 0.8810 (tp) cc_final: 0.8397 (tp) REVERT: d 364 THR cc_start: 0.8316 (m) cc_final: 0.7593 (p) REVERT: d 387 ILE cc_start: 0.8143 (mt) cc_final: 0.7213 (mt) REVERT: d 389 GLU cc_start: 0.7044 (tp30) cc_final: 0.6590 (tp30) REVERT: d 403 CYS cc_start: 0.8687 (m) cc_final: 0.8463 (m) REVERT: d 438 PHE cc_start: 0.8072 (t80) cc_final: 0.7520 (t80) REVERT: d 461 ASN cc_start: 0.7577 (t0) cc_final: 0.7050 (t0) REVERT: d 464 LYS cc_start: 0.8237 (tttp) cc_final: 0.7716 (tttp) REVERT: d 468 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7721 (mt-10) REVERT: d 497 ILE cc_start: 0.8528 (mp) cc_final: 0.8075 (mt) REVERT: d 513 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7425 (mm-30) REVERT: e 48 LYS cc_start: 0.8450 (ttmm) cc_final: 0.8164 (ttmm) REVERT: e 112 ASP cc_start: 0.7918 (t70) cc_final: 0.7686 (t0) REVERT: e 162 GLU cc_start: 0.7745 (tp30) cc_final: 0.7365 (tp30) REVERT: e 163 GLU cc_start: 0.7862 (tt0) cc_final: 0.7593 (tt0) REVERT: e 202 GLU cc_start: 0.7347 (mm-30) cc_final: 0.7031 (mm-30) REVERT: e 206 GLU cc_start: 0.7335 (mm-30) cc_final: 0.6521 (mm-30) REVERT: e 229 ARG cc_start: 0.8202 (tpt-90) cc_final: 0.7937 (tpp80) REVERT: e 289 ILE cc_start: 0.8220 (mm) cc_final: 0.7830 (mm) REVERT: e 294 GLU cc_start: 0.7191 (tt0) cc_final: 0.6912 (tt0) REVERT: e 308 GLU cc_start: 0.6669 (tt0) cc_final: 0.6437 (tt0) REVERT: e 315 LYS cc_start: 0.8229 (tttt) cc_final: 0.7866 (tttt) REVERT: e 339 ASP cc_start: 0.7377 (t0) cc_final: 0.6967 (t0) REVERT: e 389 LYS cc_start: 0.8259 (ptpp) cc_final: 0.8045 (ptpp) REVERT: e 394 ILE cc_start: 0.7510 (mm) cc_final: 0.7216 (mm) REVERT: e 434 VAL cc_start: 0.8975 (t) cc_final: 0.8678 (t) REVERT: e 436 ASP cc_start: 0.7587 (t0) cc_final: 0.7191 (t0) REVERT: e 457 GLU cc_start: 0.6175 (mm-30) cc_final: 0.5741 (mm-30) REVERT: e 470 ARG cc_start: 0.7712 (mtt-85) cc_final: 0.7386 (mtt-85) REVERT: e 547 MET cc_start: 0.7442 (ttp) cc_final: 0.7130 (ttp) REVERT: e 552 ASP cc_start: 0.7402 (t0) cc_final: 0.7174 (t70) REVERT: g 18 ARG cc_start: 0.7369 (mmp80) cc_final: 0.7139 (mmp-170) REVERT: g 33 ASP cc_start: 0.7384 (m-30) cc_final: 0.6906 (m-30) REVERT: g 36 ARG cc_start: 0.7945 (ttm-80) cc_final: 0.7662 (ttm-80) REVERT: g 42 LYS cc_start: 0.7982 (mtpt) cc_final: 0.7611 (mtpt) REVERT: g 62 HIS cc_start: 0.8124 (t70) cc_final: 0.7879 (t70) REVERT: g 80 GLU cc_start: 0.7151 (mm-30) cc_final: 0.6951 (mm-30) REVERT: g 134 GLU cc_start: 0.7745 (tp30) cc_final: 0.7386 (tp30) REVERT: g 140 SER cc_start: 0.7151 (p) cc_final: 0.6661 (p) REVERT: g 173 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7668 (mt-10) REVERT: g 177 ASP cc_start: 0.7400 (m-30) cc_final: 0.6976 (m-30) REVERT: g 262 GLU cc_start: 0.6973 (mt-10) cc_final: 0.6623 (mt-10) REVERT: g 278 GLU cc_start: 0.7375 (tt0) cc_final: 0.7157 (tt0) REVERT: g 281 GLN cc_start: 0.7626 (tp-100) cc_final: 0.7172 (tp40) REVERT: g 299 LYS cc_start: 0.9047 (mmtp) cc_final: 0.8634 (mmtp) REVERT: g 324 ASP cc_start: 0.7105 (m-30) cc_final: 0.6899 (m-30) REVERT: g 356 LYS cc_start: 0.6741 (tmmt) cc_final: 0.6531 (tptt) REVERT: g 442 ARG cc_start: 0.8098 (mmm-85) cc_final: 0.7671 (mmm-85) REVERT: g 453 ASP cc_start: 0.7445 (t0) cc_final: 0.7111 (t0) REVERT: g 462 VAL cc_start: 0.9223 (p) cc_final: 0.9019 (t) REVERT: g 480 GLU cc_start: 0.7756 (mp0) cc_final: 0.7262 (mp0) REVERT: g 499 GLN cc_start: 0.8528 (pp30) cc_final: 0.8087 (pp30) REVERT: g 505 VAL cc_start: 0.8052 (t) cc_final: 0.7720 (p) REVERT: g 510 GLU cc_start: 0.6638 (OUTLIER) cc_final: 0.6036 (tm-30) REVERT: g 527 LEU cc_start: 0.8061 (mm) cc_final: 0.7772 (mt) REVERT: g 530 GLN cc_start: 0.7470 (pt0) cc_final: 0.7194 (pm20) REVERT: g 561 GLU cc_start: 0.6966 (mp0) cc_final: 0.6653 (mp0) REVERT: g 586 ILE cc_start: 0.7752 (mm) cc_final: 0.7318 (mm) REVERT: h 18 ASP cc_start: 0.7493 (t0) cc_final: 0.7164 (t0) REVERT: h 65 ASP cc_start: 0.8398 (p0) cc_final: 0.8098 (p0) REVERT: h 109 MET cc_start: 0.8112 (mtt) cc_final: 0.7832 (mtm) REVERT: h 159 GLU cc_start: 0.7863 (tt0) cc_final: 0.7628 (tt0) REVERT: h 160 ARG cc_start: 0.8314 (tpp80) cc_final: 0.7614 (tpp80) REVERT: h 163 ARG cc_start: 0.8705 (tpp80) cc_final: 0.8344 (ttm110) REVERT: h 180 LYS cc_start: 0.8111 (mttt) cc_final: 0.7753 (ttpp) REVERT: h 197 LYS cc_start: 0.7889 (mtpt) cc_final: 0.7632 (mtpt) REVERT: h 276 GLN cc_start: 0.8156 (tp40) cc_final: 0.7865 (tm-30) REVERT: h 324 ASN cc_start: 0.8451 (t0) cc_final: 0.8196 (t0) REVERT: h 353 GLU cc_start: 0.5440 (tt0) cc_final: 0.5038 (tt0) REVERT: h 360 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7188 (mt-10) REVERT: h 372 LYS cc_start: 0.8748 (mmtp) cc_final: 0.8467 (mmmm) REVERT: h 390 GLU cc_start: 0.6550 (tt0) cc_final: 0.6238 (mt-10) REVERT: h 505 ASN cc_start: 0.7446 (m-40) cc_final: 0.6502 (m110) REVERT: h 512 GLU cc_start: 0.7110 (tt0) cc_final: 0.6830 (tt0) REVERT: p 66 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7226 (mt-10) REVERT: p 80 LYS cc_start: 0.9048 (mtpt) cc_final: 0.8488 (mtpt) REVERT: p 93 ARG cc_start: 0.8053 (mtp180) cc_final: 0.7801 (mtp180) REVERT: p 98 GLU cc_start: 0.7131 (pt0) cc_final: 0.6853 (pt0) REVERT: p 107 TYR cc_start: 0.8243 (t80) cc_final: 0.8023 (t80) REVERT: p 111 VAL cc_start: 0.8561 (t) cc_final: 0.8179 (p) REVERT: p 154 SER cc_start: 0.9146 (t) cc_final: 0.8934 (p) REVERT: p 156 LEU cc_start: 0.8680 (mt) cc_final: 0.8429 (mt) REVERT: p 159 SER cc_start: 0.9065 (m) cc_final: 0.8756 (p) REVERT: p 185 ASN cc_start: 0.8235 (m-40) cc_final: 0.7920 (m-40) REVERT: p 212 SER cc_start: 0.9132 (t) cc_final: 0.8852 (m) REVERT: p 213 LYS cc_start: 0.8107 (mttt) cc_final: 0.7807 (mttt) REVERT: p 227 VAL cc_start: 0.8177 (t) cc_final: 0.7795 (p) REVERT: q 43 LEU cc_start: 0.9013 (tt) cc_final: 0.8659 (mt) REVERT: q 140 LYS cc_start: 0.8105 (mmpt) cc_final: 0.7804 (mmpt) REVERT: q 164 LYS cc_start: 0.8278 (ttpp) cc_final: 0.8043 (ttmm) REVERT: q 168 SER cc_start: 0.8818 (t) cc_final: 0.8245 (p) REVERT: q 184 GLU cc_start: 0.7428 (tp30) cc_final: 0.6924 (tp30) REVERT: q 226 MET cc_start: 0.7682 (pmm) cc_final: 0.7395 (ptp) REVERT: q 285 ASP cc_start: 0.6529 (t0) cc_final: 0.6137 (t0) REVERT: q 297 GLU cc_start: 0.7351 (mm-30) cc_final: 0.6797 (tm-30) REVERT: q 307 GLU cc_start: 0.6825 (tp30) cc_final: 0.6262 (tp30) REVERT: q 326 LYS cc_start: 0.7991 (tmtt) cc_final: 0.7653 (tmtt) REVERT: q 328 GLU cc_start: 0.7599 (pt0) cc_final: 0.7179 (pm20) REVERT: q 359 LYS cc_start: 0.7329 (pttm) cc_final: 0.7077 (pttm) REVERT: q 367 ARG cc_start: 0.8915 (mmm160) cc_final: 0.8542 (mmm160) REVERT: q 403 ASP cc_start: 0.6386 (m-30) cc_final: 0.6076 (m-30) REVERT: q 450 LYS cc_start: 0.8410 (mmmm) cc_final: 0.8128 (mmmt) REVERT: q 520 MET cc_start: 0.7737 (mmt) cc_final: 0.7372 (mmp) REVERT: q 546 MET cc_start: 0.8452 (mmm) cc_final: 0.7891 (mmm) REVERT: z 48 ASP cc_start: 0.8194 (m-30) cc_final: 0.7958 (p0) REVERT: z 52 ASN cc_start: 0.8594 (m110) cc_final: 0.8155 (m110) REVERT: z 83 GLN cc_start: 0.8453 (tp40) cc_final: 0.8235 (tp40) REVERT: z 100 GLU cc_start: 0.7249 (tp30) cc_final: 0.7014 (tp30) REVERT: z 108 PHE cc_start: 0.8297 (m-80) cc_final: 0.8072 (m-80) REVERT: z 123 GLU cc_start: 0.6348 (mm-30) cc_final: 0.6120 (mm-30) REVERT: z 134 ASP cc_start: 0.7055 (p0) cc_final: 0.6237 (p0) REVERT: z 135 GLU cc_start: 0.7526 (mm-30) cc_final: 0.7167 (mm-30) REVERT: z 257 ASP cc_start: 0.8162 (t0) cc_final: 0.7744 (t0) REVERT: z 288 ASP cc_start: 0.7604 (t0) cc_final: 0.6669 (m-30) REVERT: z 322 ARG cc_start: 0.7139 (tpt170) cc_final: 0.6854 (mmm-85) REVERT: z 372 ASP cc_start: 0.7435 (t0) cc_final: 0.7092 (t0) REVERT: z 381 LYS cc_start: 0.8073 (mttm) cc_final: 0.7672 (mtmm) REVERT: z 393 ASP cc_start: 0.7462 (m-30) cc_final: 0.7098 (m-30) REVERT: z 426 LEU cc_start: 0.7838 (mt) cc_final: 0.7615 (mt) REVERT: z 445 GLU cc_start: 0.7538 (tt0) cc_final: 0.7273 (tt0) REVERT: z 452 LEU cc_start: 0.8299 (tp) cc_final: 0.8008 (tp) REVERT: z 465 ASP cc_start: 0.7025 (t70) cc_final: 0.6669 (t70) REVERT: z 476 GLU cc_start: 0.5661 (tp30) cc_final: 0.5082 (tp30) REVERT: z 499 CYS cc_start: 0.7865 (p) cc_final: 0.7594 (p) outliers start: 54 outliers final: 11 residues processed: 2991 average time/residue: 0.7477 time to fit residues: 3646.4834 Evaluate side-chains 2348 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 2328 time to evaluate : 6.008 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 298 THR Chi-restraints excluded: chain B residue 377 LEU 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 G residue 206 VAL Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain Q residue 46 MET 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 244 LYS Chi-restraints excluded: chain Z residue 245 THR Chi-restraints excluded: chain Z residue 248 ASN Chi-restraints excluded: chain b residue 248 THR Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain g residue 510 GLU Chi-restraints excluded: chain h residue 7 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 881 random chunks: chunk 743 optimal weight: 4.9990 chunk 667 optimal weight: 7.9990 chunk 370 optimal weight: 5.9990 chunk 228 optimal weight: 8.9990 chunk 450 optimal weight: 0.9980 chunk 356 optimal weight: 3.9990 chunk 690 optimal weight: 5.9990 chunk 267 optimal weight: 0.7980 chunk 419 optimal weight: 0.9990 chunk 513 optimal weight: 8.9990 chunk 800 optimal weight: 6.9990 overall best weight: 2.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 ASN A 28 GLN A 252 GLN A 294 GLN A 430 ASN ** B 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 194 GLN B 375 GLN D 384 ASN E 210 ASN E 251 HIS E 337 GLN E 509 ASN G 106 GLN G 535 HIS H 29 ASN ** H 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 123 HIS H 172 HIS H 232 GLN H 276 GLN H 328 GLN H 366 GLN H 452 GLN H 456 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 219 ASN Q 283 GLN Q 472 ASN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 543 GLN Z 192 HIS Z 312 HIS ** Z 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 190 GLN ** a 380 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 465 ASN ** a 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 142 ASN b 220 ASN b 375 GLN b 476 ASN d 59 ASN d 125 GLN d 238 GLN d 289 GLN e 132 GLN e 227 GLN e 285 HIS e 333 HIS e 466 GLN g 156 GLN g 270 ASN g 274 GLN g 465 ASN h 90 GLN ** h 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 363 ASN ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 472 HIS ** h 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 58 HIS ** q 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 92 GLN q 472 ASN z 198 GLN z 338 ASN z 356 GLN z 461 ASN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7564 moved from start: 0.3901 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 69414 Z= 0.340 Angle : 0.744 13.167 93671 Z= 0.373 Chirality : 0.047 0.196 11131 Planarity : 0.005 0.066 12004 Dihedral : 6.535 141.368 9617 Min Nonbonded Distance : 1.732 Molprobity Statistics. All-atom Clashscore : 8.87 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.60 % Favored : 96.36 % Rotamer: Outliers : 3.35 % Allowed : 13.50 % Favored : 83.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.82 % 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: -1.95 (0.08), residues: 8830 helix: -0.89 (0.07), residues: 4232 sheet: -1.34 (0.15), residues: 960 loop : -1.62 (0.09), residues: 3638 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP H 478 HIS 0.011 0.001 HIS e 353 PHE 0.026 0.002 PHE d 124 TYR 0.029 0.002 TYR H 129 ARG 0.011 0.001 ARG d 258 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2835 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 2583 time to evaluate : 6.136 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: A 23 ASP cc_start: 0.6915 (m-30) cc_final: 0.6685 (m-30) REVERT: A 81 LYS cc_start: 0.8257 (mmtp) cc_final: 0.7600 (mttm) REVERT: A 85 GLU cc_start: 0.6989 (mt-10) cc_final: 0.6563 (mt-10) REVERT: A 130 ARG cc_start: 0.7975 (mtt90) cc_final: 0.7769 (mtt180) REVERT: A 131 VAL cc_start: 0.8577 (OUTLIER) cc_final: 0.7934 (t) REVERT: A 134 ARG cc_start: 0.7965 (ttp80) cc_final: 0.7421 (ttp80) REVERT: A 135 GLU cc_start: 0.7265 (mm-30) cc_final: 0.6537 (mm-30) REVERT: A 182 ASP cc_start: 0.8017 (m-30) cc_final: 0.7662 (m-30) REVERT: A 188 LYS cc_start: 0.8707 (tttt) cc_final: 0.8486 (ttmm) REVERT: A 211 LYS cc_start: 0.8151 (mtmm) cc_final: 0.7353 (mtmm) REVERT: A 275 LYS cc_start: 0.8479 (mttm) cc_final: 0.8154 (mtmm) REVERT: A 277 GLU cc_start: 0.7985 (tt0) cc_final: 0.7725 (tt0) REVERT: A 280 ILE cc_start: 0.8805 (tt) cc_final: 0.8496 (tp) REVERT: A 286 LYS cc_start: 0.8223 (mmpt) cc_final: 0.8006 (mmmm) REVERT: A 311 VAL cc_start: 0.8773 (t) cc_final: 0.8479 (m) REVERT: A 314 LYS cc_start: 0.8988 (mttt) cc_final: 0.8565 (mtmm) REVERT: A 322 LYS cc_start: 0.7661 (mtmm) cc_final: 0.7422 (mtmm) REVERT: A 324 GLU cc_start: 0.7522 (tm-30) cc_final: 0.7312 (tm-30) REVERT: A 325 ASP cc_start: 0.7428 (p0) cc_final: 0.6956 (p0) REVERT: A 327 ARG cc_start: 0.7785 (mtt-85) cc_final: 0.7583 (mtt-85) REVERT: A 331 ARG cc_start: 0.8289 (ttp80) cc_final: 0.7898 (tmt170) REVERT: A 351 GLU cc_start: 0.7519 (mm-30) cc_final: 0.7213 (mm-30) REVERT: A 360 GLU cc_start: 0.6900 (tp30) cc_final: 0.6557 (tm-30) REVERT: A 396 ASP cc_start: 0.7465 (m-30) cc_final: 0.6936 (m-30) REVERT: A 410 LYS cc_start: 0.6322 (ttmt) cc_final: 0.6096 (tttm) REVERT: A 445 GLN cc_start: 0.8054 (tm-30) cc_final: 0.7376 (tp-100) REVERT: A 476 LYS cc_start: 0.8507 (mttt) cc_final: 0.8283 (mmmm) REVERT: A 493 LYS cc_start: 0.8240 (ttpp) cc_final: 0.7900 (ttpp) REVERT: A 503 ASP cc_start: 0.8430 (t0) cc_final: 0.7740 (t0) REVERT: A 519 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6688 (mt-10) REVERT: A 521 THR cc_start: 0.8695 (t) cc_final: 0.8423 (t) REVERT: A 542 ASP cc_start: 0.7856 (t0) cc_final: 0.7555 (t0) REVERT: B 101 GLU cc_start: 0.7579 (tp30) cc_final: 0.7290 (tp30) REVERT: B 107 GLU cc_start: 0.7857 (tt0) cc_final: 0.7531 (tt0) REVERT: B 111 ASP cc_start: 0.7939 (t0) cc_final: 0.7695 (t0) REVERT: B 202 LYS cc_start: 0.8616 (ttmm) cc_final: 0.7834 (ttmm) REVERT: B 205 ASP cc_start: 0.7835 (m-30) cc_final: 0.7380 (m-30) REVERT: B 210 GLU cc_start: 0.7579 (mp0) cc_final: 0.6126 (mp0) REVERT: B 231 ILE cc_start: 0.8824 (mp) cc_final: 0.8523 (mm) REVERT: B 249 LYS cc_start: 0.8108 (mttt) cc_final: 0.7816 (mmmt) REVERT: B 317 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8374 (tp) REVERT: B 324 GLU cc_start: 0.6927 (tt0) cc_final: 0.6677 (tm-30) REVERT: B 363 GLU cc_start: 0.7382 (mt-10) cc_final: 0.7081 (mt-10) REVERT: B 379 GLU cc_start: 0.7535 (tp30) cc_final: 0.7231 (mm-30) REVERT: B 393 GLN cc_start: 0.8590 (OUTLIER) cc_final: 0.7323 (mp10) REVERT: B 396 LYS cc_start: 0.8456 (ptmt) cc_final: 0.8216 (ptmm) REVERT: B 402 LEU cc_start: 0.8248 (mt) cc_final: 0.7635 (mt) REVERT: B 408 GLU cc_start: 0.7447 (mp0) cc_final: 0.7214 (mp0) REVERT: B 473 ASP cc_start: 0.7981 (t0) cc_final: 0.7320 (t0) REVERT: D 44 MET cc_start: 0.8564 (mmm) cc_final: 0.8183 (mmm) REVERT: D 125 GLN cc_start: 0.8542 (mm110) cc_final: 0.8185 (mm-40) REVERT: D 129 LYS cc_start: 0.7791 (tttp) cc_final: 0.7530 (mtpp) REVERT: D 141 LYS cc_start: 0.8517 (mmmt) cc_final: 0.8300 (mmmm) REVERT: D 199 LYS cc_start: 0.7560 (OUTLIER) cc_final: 0.7288 (mtpp) REVERT: D 205 ASP cc_start: 0.7846 (t70) cc_final: 0.7528 (t0) REVERT: D 206 ASP cc_start: 0.7608 (m-30) cc_final: 0.7091 (m-30) REVERT: D 317 GLU cc_start: 0.7620 (OUTLIER) cc_final: 0.7090 (tm-30) REVERT: D 331 LYS cc_start: 0.8782 (mttt) cc_final: 0.8560 (mttp) REVERT: D 427 LYS cc_start: 0.8794 (tttt) cc_final: 0.8357 (ttpp) REVERT: D 472 LYS cc_start: 0.7921 (mmtt) cc_final: 0.7709 (mttm) REVERT: D 475 ASN cc_start: 0.8037 (m-40) cc_final: 0.7667 (m-40) REVERT: D 486 ARG cc_start: 0.7274 (ttm110) cc_final: 0.6799 (ttm110) REVERT: D 489 THR cc_start: 0.8443 (p) cc_final: 0.7725 (m) REVERT: D 490 THR cc_start: 0.8686 (t) cc_final: 0.8240 (p) REVERT: D 495 GLU cc_start: 0.7885 (mm-30) cc_final: 0.7590 (mm-30) REVERT: D 499 GLN cc_start: 0.8262 (pt0) cc_final: 0.8039 (pt0) REVERT: E 33 LYS cc_start: 0.8534 (tttm) cc_final: 0.8102 (ttmm) REVERT: E 56 SER cc_start: 0.8383 (m) cc_final: 0.8175 (t) REVERT: E 80 GLU cc_start: 0.7587 (tt0) cc_final: 0.7339 (tt0) REVERT: E 131 ASP cc_start: 0.7667 (m-30) cc_final: 0.7024 (m-30) REVERT: E 155 LYS cc_start: 0.7985 (mtmt) cc_final: 0.7535 (mtmm) REVERT: E 163 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7329 (mt-10) REVERT: E 185 LYS cc_start: 0.8330 (mttt) cc_final: 0.8130 (mmtm) REVERT: E 282 LYS cc_start: 0.8780 (tptt) cc_final: 0.8307 (mmmm) REVERT: E 286 LYS cc_start: 0.8322 (mtmt) cc_final: 0.8029 (mtpp) REVERT: E 288 ASP cc_start: 0.7835 (m-30) cc_final: 0.7519 (m-30) REVERT: E 308 GLU cc_start: 0.7726 (tt0) cc_final: 0.7392 (tt0) REVERT: E 350 GLU cc_start: 0.7865 (mm-30) cc_final: 0.7642 (mm-30) REVERT: E 361 ARG cc_start: 0.8064 (tpp80) cc_final: 0.7540 (mtp85) REVERT: E 379 ARG cc_start: 0.8312 (ptt-90) cc_final: 0.7779 (ptt-90) REVERT: E 396 GLU cc_start: 0.6446 (mt-10) cc_final: 0.5881 (mt-10) REVERT: E 415 ILE cc_start: 0.8220 (mm) cc_final: 0.7968 (tp) REVERT: E 466 GLN cc_start: 0.8470 (tt0) cc_final: 0.7955 (tt0) REVERT: E 474 GLN cc_start: 0.8429 (mt0) cc_final: 0.8109 (mt0) REVERT: E 477 ASP cc_start: 0.8046 (p0) cc_final: 0.7798 (p0) REVERT: E 504 LYS cc_start: 0.8336 (tttt) cc_final: 0.8106 (ttpp) REVERT: E 521 ASP cc_start: 0.8668 (t0) cc_final: 0.8339 (t0) REVERT: E 523 LYS cc_start: 0.8443 (ttmm) cc_final: 0.7982 (ttmm) REVERT: E 524 GLU cc_start: 0.7450 (mt-10) cc_final: 0.7234 (mp0) REVERT: E 526 PHE cc_start: 0.8487 (m-80) cc_final: 0.8182 (m-80) REVERT: E 528 VAL cc_start: 0.8239 (t) cc_final: 0.7878 (m) REVERT: E 547 MET cc_start: 0.7782 (ttm) cc_final: 0.7440 (ttm) REVERT: G 56 VAL cc_start: 0.8099 (t) cc_final: 0.7635 (p) REVERT: G 60 ASP cc_start: 0.6263 (t0) cc_final: 0.6057 (t70) REVERT: G 66 ARG cc_start: 0.8471 (ttm-80) cc_final: 0.8113 (ttp80) REVERT: G 67 GLU cc_start: 0.7675 (mm-30) cc_final: 0.7005 (mm-30) REVERT: G 69 ASP cc_start: 0.7498 (t0) cc_final: 0.6662 (p0) REVERT: G 80 GLU cc_start: 0.7927 (mm-30) cc_final: 0.7624 (mm-30) REVERT: G 151 MET cc_start: 0.8378 (tpp) cc_final: 0.7842 (mmm) REVERT: G 153 LYS cc_start: 0.8337 (ptpp) cc_final: 0.8018 (ptpp) REVERT: G 173 GLU cc_start: 0.7598 (tp30) cc_final: 0.7190 (tp30) REVERT: G 177 ASP cc_start: 0.8016 (m-30) cc_final: 0.7207 (p0) REVERT: G 203 TYR cc_start: 0.6597 (m-10) cc_final: 0.6338 (m-10) REVERT: G 205 ARG cc_start: 0.7418 (tpm170) cc_final: 0.7094 (mmm160) REVERT: G 253 LYS cc_start: 0.8738 (mttp) cc_final: 0.8454 (mttp) REVERT: G 274 GLN cc_start: 0.7880 (tt0) cc_final: 0.7624 (mt0) REVERT: G 277 GLU cc_start: 0.7630 (mt-10) cc_final: 0.7422 (mt-10) REVERT: G 299 LYS cc_start: 0.8319 (mmtm) cc_final: 0.7829 (mmtp) REVERT: G 322 LYS cc_start: 0.7785 (ptmm) cc_final: 0.7214 (ptpp) REVERT: G 330 ARG cc_start: 0.8144 (mmt90) cc_final: 0.7617 (mmm-85) REVERT: G 358 GLU cc_start: 0.7376 (mt-10) cc_final: 0.7013 (mt-10) REVERT: G 460 MET cc_start: 0.8799 (mtp) cc_final: 0.8384 (mtp) REVERT: G 486 LYS cc_start: 0.8571 (tppp) cc_final: 0.8348 (tppp) REVERT: G 493 GLN cc_start: 0.7853 (pp30) cc_final: 0.7643 (pp30) REVERT: G 518 GLN cc_start: 0.8500 (mt0) cc_final: 0.8227 (mt0) REVERT: G 523 ASP cc_start: 0.7590 (t0) cc_final: 0.7315 (p0) REVERT: G 547 ASP cc_start: 0.8057 (m-30) cc_final: 0.7807 (m-30) REVERT: G 552 VAL cc_start: 0.8431 (t) cc_final: 0.8222 (m) REVERT: G 561 GLU cc_start: 0.7341 (mt-10) cc_final: 0.6909 (mt-10) REVERT: G 563 GLU cc_start: 0.7191 (tm-30) cc_final: 0.6534 (tm-30) REVERT: G 567 GLN cc_start: 0.7319 (mt0) cc_final: 0.6818 (mt0) REVERT: G 578 CYS cc_start: 0.8083 (m) cc_final: 0.7702 (m) REVERT: H 13 LEU cc_start: 0.8370 (mt) cc_final: 0.8119 (mt) REVERT: H 38 GLU cc_start: 0.7898 (tp30) cc_final: 0.7242 (tp30) REVERT: H 63 SER cc_start: 0.8355 (t) cc_final: 0.8028 (p) REVERT: H 71 LYS cc_start: 0.8287 (tppp) cc_final: 0.8022 (tppp) REVERT: H 131 LYS cc_start: 0.8341 (tptt) cc_final: 0.7965 (tptp) REVERT: H 143 LEU cc_start: 0.8461 (OUTLIER) cc_final: 0.8120 (mp) REVERT: H 159 GLU cc_start: 0.2762 (mp0) cc_final: 0.2070 (mp0) REVERT: H 183 VAL cc_start: 0.7726 (OUTLIER) cc_final: 0.7453 (p) REVERT: H 260 ARG cc_start: 0.7936 (mtt-85) cc_final: 0.7651 (mmt90) REVERT: H 342 LYS cc_start: 0.8508 (mmtt) cc_final: 0.7995 (mmtt) REVERT: H 372 LYS cc_start: 0.8238 (mmmm) cc_final: 0.7443 (mmmm) REVERT: H 395 ASP cc_start: 0.7179 (m-30) cc_final: 0.6879 (m-30) REVERT: H 407 LYS cc_start: 0.8682 (mptt) cc_final: 0.8216 (mmtm) REVERT: H 436 GLN cc_start: 0.8007 (tt0) cc_final: 0.7584 (tt0) REVERT: H 440 ASN cc_start: 0.7810 (m-40) cc_final: 0.7573 (m110) REVERT: H 463 GLU cc_start: 0.7450 (tt0) cc_final: 0.7210 (tt0) REVERT: P 80 LYS cc_start: 0.8608 (mtpt) cc_final: 0.8402 (mtpt) REVERT: P 105 PRO cc_start: 0.9507 (Cg_endo) cc_final: 0.9272 (Cg_exo) REVERT: P 110 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7237 (mm-30) REVERT: P 147 LYS cc_start: 0.9007 (mmtt) cc_final: 0.8727 (mmmm) REVERT: P 155 HIS cc_start: 0.8210 (t70) cc_final: 0.7933 (t70) REVERT: P 183 GLU cc_start: 0.7594 (mt-10) cc_final: 0.7389 (mt-10) REVERT: P 185 ASN cc_start: 0.8734 (m-40) cc_final: 0.8471 (m-40) REVERT: P 199 LYS cc_start: 0.8323 (tptt) cc_final: 0.8075 (tptt) REVERT: P 201 MET cc_start: 0.8154 (OUTLIER) cc_final: 0.7656 (tmm) REVERT: P 229 GLU cc_start: 0.7855 (mt-10) cc_final: 0.7612 (mt-10) REVERT: P 237 ASN cc_start: 0.8104 (m-40) cc_final: 0.7726 (m-40) REVERT: Q 36 ARG cc_start: 0.8212 (tpp80) cc_final: 0.7974 (ttm110) REVERT: Q 37 GLU cc_start: 0.8013 (tp30) cc_final: 0.7691 (tp30) REVERT: Q 64 ILE cc_start: 0.8874 (mt) cc_final: 0.8612 (tt) REVERT: Q 67 ASP cc_start: 0.7247 (t0) cc_final: 0.6912 (t0) REVERT: Q 169 SER cc_start: 0.8951 (m) cc_final: 0.8566 (p) REVERT: Q 170 LYS cc_start: 0.8223 (mmtp) cc_final: 0.7805 (mmtt) REVERT: Q 171 LYS cc_start: 0.8709 (tptt) cc_final: 0.8493 (tptt) REVERT: Q 180 GLU cc_start: 0.7979 (mm-30) cc_final: 0.7670 (mm-30) REVERT: Q 184 GLU cc_start: 0.8040 (tp30) cc_final: 0.7663 (tp30) REVERT: Q 189 VAL cc_start: 0.9078 (m) cc_final: 0.8807 (p) REVERT: Q 208 ARG cc_start: 0.7846 (OUTLIER) cc_final: 0.7542 (ptm160) REVERT: Q 242 ASP cc_start: 0.5194 (m-30) cc_final: 0.4644 (t0) REVERT: Q 260 GLU cc_start: 0.5541 (pt0) cc_final: 0.5311 (pt0) REVERT: Q 274 LEU cc_start: 0.8988 (mm) cc_final: 0.8761 (mm) REVERT: Q 278 LYS cc_start: 0.8988 (mttt) cc_final: 0.8719 (mtmm) REVERT: Q 281 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7686 (mt-10) REVERT: Q 287 MET cc_start: 0.7295 (mtm) cc_final: 0.7089 (mtm) REVERT: Q 297 GLU cc_start: 0.7410 (mm-30) cc_final: 0.7060 (mm-30) REVERT: Q 391 GLN cc_start: 0.8070 (tp40) cc_final: 0.7668 (mm-40) REVERT: Q 450 LYS cc_start: 0.7857 (mmtm) cc_final: 0.7509 (mmtt) REVERT: Q 457 GLU cc_start: 0.7562 (mt-10) cc_final: 0.7332 (mt-10) REVERT: Q 465 GLU cc_start: 0.7698 (tm-30) cc_final: 0.7312 (tm-30) REVERT: Q 470 ASP cc_start: 0.6387 (t0) cc_final: 0.5469 (t0) REVERT: Q 473 GLU cc_start: 0.7280 (mp0) cc_final: 0.6166 (mp0) REVERT: Q 479 TYR cc_start: 0.8303 (m-80) cc_final: 0.7750 (m-80) REVERT: Q 497 LYS cc_start: 0.8950 (mmtp) cc_final: 0.8735 (mptt) REVERT: Q 502 ASP cc_start: 0.8091 (p0) cc_final: 0.7827 (p0) REVERT: Q 507 GLU cc_start: 0.7229 (OUTLIER) cc_final: 0.6737 (tm-30) REVERT: Q 542 ASP cc_start: 0.6567 (m-30) cc_final: 0.6149 (m-30) REVERT: Q 546 MET cc_start: 0.8303 (mtm) cc_final: 0.8062 (mtm) REVERT: Z 11 GLU cc_start: 0.6251 (mp0) cc_final: 0.5299 (mp0) REVERT: Z 16 ASP cc_start: 0.6914 (m-30) cc_final: 0.6468 (m-30) REVERT: Z 48 ASP cc_start: 0.7812 (m-30) cc_final: 0.7464 (p0) REVERT: Z 67 GLN cc_start: 0.8134 (mp10) cc_final: 0.7666 (mp10) REVERT: Z 120 ASP cc_start: 0.7315 (t0) cc_final: 0.6994 (t0) REVERT: Z 128 GLU cc_start: 0.7565 (mm-30) cc_final: 0.7324 (mm-30) REVERT: Z 148 GLU cc_start: 0.6964 (tp30) cc_final: 0.6315 (tp30) REVERT: Z 166 LEU cc_start: 0.8795 (tp) cc_final: 0.8363 (tt) REVERT: Z 168 GLU cc_start: 0.7718 (mm-30) cc_final: 0.7441 (mm-30) REVERT: Z 173 ILE cc_start: 0.8587 (mm) cc_final: 0.8353 (mt) REVERT: Z 188 ASN cc_start: 0.8852 (t0) cc_final: 0.8620 (t0) REVERT: Z 243 GLU cc_start: 0.7507 (tp30) cc_final: 0.6980 (tp30) REVERT: Z 244 LYS cc_start: 0.8158 (pmtt) cc_final: 0.7638 (pmtt) REVERT: Z 268 LYS cc_start: 0.7555 (ttmm) cc_final: 0.7354 (ttmm) REVERT: Z 275 LYS cc_start: 0.7725 (mttt) cc_final: 0.7285 (ttmm) REVERT: Z 297 ASN cc_start: 0.7328 (t0) cc_final: 0.6852 (t0) REVERT: Z 299 LYS cc_start: 0.7600 (mtmm) cc_final: 0.6798 (mttm) REVERT: Z 321 LYS cc_start: 0.8585 (mttp) cc_final: 0.8156 (mtmm) REVERT: Z 341 GLU cc_start: 0.7333 (tp30) cc_final: 0.6715 (tp30) REVERT: Z 357 GLU cc_start: 0.6808 (tm-30) cc_final: 0.6543 (tm-30) REVERT: Z 369 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7603 (mt-10) REVERT: Z 400 ARG cc_start: 0.7301 (mmt-90) cc_final: 0.6252 (mmt-90) REVERT: Z 412 ILE cc_start: 0.8468 (mm) cc_final: 0.8262 (mt) REVERT: Z 445 GLU cc_start: 0.7497 (tp30) cc_final: 0.7188 (tp30) REVERT: Z 460 LYS cc_start: 0.8694 (mttt) cc_final: 0.8428 (ttpt) REVERT: Z 468 ASP cc_start: 0.7675 (m-30) cc_final: 0.7289 (m-30) REVERT: Z 476 GLU cc_start: 0.7081 (tp30) cc_final: 0.6484 (tp30) REVERT: Z 478 ASP cc_start: 0.7458 (m-30) cc_final: 0.6965 (m-30) REVERT: Z 535 ARG cc_start: 0.7768 (ttp80) cc_final: 0.7560 (ttp80) REVERT: a 36 VAL cc_start: 0.8833 (OUTLIER) cc_final: 0.8569 (p) REVERT: a 49 LEU cc_start: 0.8840 (mt) cc_final: 0.8253 (mp) REVERT: a 89 GLN cc_start: 0.8123 (tm-30) cc_final: 0.7245 (tm-30) REVERT: a 91 ASP cc_start: 0.7957 (t70) cc_final: 0.7696 (t70) REVERT: a 93 GLU cc_start: 0.6452 (mp0) cc_final: 0.5887 (mp0) REVERT: a 107 GLU cc_start: 0.7866 (tp30) cc_final: 0.7243 (tp30) REVERT: a 139 PHE cc_start: 0.8461 (t80) cc_final: 0.8097 (t80) REVERT: a 197 LYS cc_start: 0.8287 (mmmt) cc_final: 0.7866 (mmmm) REVERT: a 266 ASP cc_start: 0.7566 (t0) cc_final: 0.7045 (t0) REVERT: a 272 GLN cc_start: 0.8011 (mm-40) cc_final: 0.7647 (mm-40) REVERT: a 275 LYS cc_start: 0.8059 (mmmm) cc_final: 0.7819 (mtpp) REVERT: a 314 LYS cc_start: 0.8901 (mttt) cc_final: 0.8698 (mmtp) REVERT: a 360 GLU cc_start: 0.7140 (tt0) cc_final: 0.6650 (tt0) REVERT: a 380 HIS cc_start: 0.7989 (m-70) cc_final: 0.7372 (m-70) REVERT: a 417 ASN cc_start: 0.8474 (OUTLIER) cc_final: 0.7542 (p0) REVERT: a 503 ASP cc_start: 0.7320 (t0) cc_final: 0.6759 (t0) REVERT: a 512 GLU cc_start: 0.5707 (mp0) cc_final: 0.5507 (mp0) REVERT: a 522 ILE cc_start: 0.7858 (tt) cc_final: 0.7640 (tp) REVERT: b 59 ASP cc_start: 0.7157 (m-30) cc_final: 0.6926 (m-30) REVERT: b 65 LYS cc_start: 0.8122 (mttt) cc_final: 0.7896 (mtpp) REVERT: b 85 ASP cc_start: 0.8235 (t70) cc_final: 0.7969 (t0) REVERT: b 101 GLU cc_start: 0.7501 (mm-30) cc_final: 0.7220 (mm-30) REVERT: b 105 GLU cc_start: 0.7687 (mm-30) cc_final: 0.7174 (mm-30) REVERT: b 108 LYS cc_start: 0.8606 (mtmm) cc_final: 0.8030 (mtmm) REVERT: b 112 GLN cc_start: 0.7626 (tp-100) cc_final: 0.7095 (tp-100) REVERT: b 113 SER cc_start: 0.9092 (t) cc_final: 0.8545 (p) REVERT: b 115 ILE cc_start: 0.9125 (OUTLIER) cc_final: 0.8803 (pt) REVERT: b 133 ASP cc_start: 0.7889 (m-30) cc_final: 0.7523 (m-30) REVERT: b 210 GLU cc_start: 0.6256 (tm-30) cc_final: 0.5339 (tm-30) REVERT: b 217 LYS cc_start: 0.8679 (ptmt) cc_final: 0.8460 (ptmm) REVERT: b 249 LYS cc_start: 0.6308 (mmmt) cc_final: 0.5578 (mmmt) REVERT: b 263 LYS cc_start: 0.7911 (OUTLIER) cc_final: 0.7685 (mtpp) REVERT: b 286 ASN cc_start: 0.7884 (t0) cc_final: 0.7420 (t0) REVERT: b 295 GLU cc_start: 0.7900 (tp30) cc_final: 0.7673 (tp30) REVERT: b 315 GLU cc_start: 0.7503 (tp30) cc_final: 0.7286 (tp30) REVERT: b 351 GLN cc_start: 0.6735 (tp40) cc_final: 0.6483 (tp40) REVERT: b 381 GLU cc_start: 0.7381 (tt0) cc_final: 0.7090 (tt0) REVERT: b 396 LYS cc_start: 0.8774 (ptmm) cc_final: 0.8413 (ptpp) REVERT: b 408 GLU cc_start: 0.7807 (mp0) cc_final: 0.7203 (mp0) REVERT: b 411 MET cc_start: 0.8491 (mtp) cc_final: 0.8237 (mtp) REVERT: b 418 GLU cc_start: 0.6445 (mm-30) cc_final: 0.6129 (mm-30) REVERT: b 454 GLU cc_start: 0.7368 (mt-10) cc_final: 0.6837 (mt-10) REVERT: d 33 ASP cc_start: 0.7571 (m-30) cc_final: 0.7278 (m-30) REVERT: d 45 ASP cc_start: 0.6959 (t0) cc_final: 0.6484 (t0) REVERT: d 86 ASP cc_start: 0.8439 (t0) cc_final: 0.8228 (t0) REVERT: d 108 GLU cc_start: 0.7825 (tt0) cc_final: 0.7511 (tt0) REVERT: d 165 GLN cc_start: 0.8416 (pm20) cc_final: 0.8200 (pm20) REVERT: d 199 LYS cc_start: 0.8396 (mmmt) cc_final: 0.8127 (mmmm) REVERT: d 200 VAL cc_start: 0.8414 (t) cc_final: 0.8162 (p) REVERT: d 231 LYS cc_start: 0.8847 (ttmm) cc_final: 0.8593 (mtmm) REVERT: d 234 ILE cc_start: 0.9110 (mp) cc_final: 0.8808 (mt) REVERT: d 250 ASN cc_start: 0.5898 (m-40) cc_final: 0.5545 (m-40) REVERT: d 256 ASP cc_start: 0.7672 (t0) cc_final: 0.7467 (p0) REVERT: d 290 LYS cc_start: 0.8377 (mtpp) cc_final: 0.8032 (mmmm) REVERT: d 326 LYS cc_start: 0.8985 (ttpp) cc_final: 0.8276 (tppt) REVERT: d 335 ASP cc_start: 0.7251 (t0) cc_final: 0.6902 (p0) REVERT: d 389 GLU cc_start: 0.7239 (tp30) cc_final: 0.6654 (tp30) REVERT: d 442 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7586 (mm-30) REVERT: d 461 ASN cc_start: 0.8036 (t0) cc_final: 0.7556 (t0) REVERT: d 468 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7604 (mt-10) REVERT: d 472 LYS cc_start: 0.7525 (mtpt) cc_final: 0.7144 (mtpt) REVERT: d 496 HIS cc_start: 0.9014 (m-70) cc_final: 0.8636 (m-70) REVERT: d 497 ILE cc_start: 0.8700 (mp) cc_final: 0.8383 (mt) REVERT: e 33 LYS cc_start: 0.8219 (OUTLIER) cc_final: 0.7981 (ptpp) REVERT: e 34 ASP cc_start: 0.6400 (t0) cc_final: 0.6181 (t0) REVERT: e 39 LYS cc_start: 0.8520 (mttt) cc_final: 0.8127 (mttt) REVERT: e 112 ASP cc_start: 0.7978 (t70) cc_final: 0.7750 (t0) REVERT: e 148 ASN cc_start: 0.8196 (m-40) cc_final: 0.7920 (m-40) REVERT: e 152 GLU cc_start: 0.7985 (mm-30) cc_final: 0.7579 (mm-30) REVERT: e 155 LYS cc_start: 0.8358 (mttt) cc_final: 0.8134 (ttmm) REVERT: e 163 GLU cc_start: 0.8024 (tt0) cc_final: 0.7794 (tt0) REVERT: e 185 LYS cc_start: 0.8303 (mttt) cc_final: 0.7994 (mmtp) REVERT: e 202 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7410 (mm-30) REVERT: e 206 GLU cc_start: 0.7292 (mm-30) cc_final: 0.6565 (mm-30) REVERT: e 230 VAL cc_start: 0.8425 (t) cc_final: 0.8183 (p) REVERT: e 327 PHE cc_start: 0.9009 (OUTLIER) cc_final: 0.8731 (m-80) REVERT: e 339 ASP cc_start: 0.7635 (t0) cc_final: 0.7330 (t0) REVERT: e 389 LYS cc_start: 0.8317 (ptpp) cc_final: 0.8031 (ptpp) REVERT: e 425 ASP cc_start: 0.7294 (m-30) cc_final: 0.6817 (m-30) REVERT: e 436 ASP cc_start: 0.7517 (t0) cc_final: 0.7280 (t0) REVERT: e 452 LEU cc_start: 0.7432 (pp) cc_final: 0.7021 (mt) REVERT: e 457 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7477 (mm-30) REVERT: e 490 ASP cc_start: 0.7299 (t0) cc_final: 0.6881 (t0) REVERT: e 521 ASP cc_start: 0.7982 (t0) cc_final: 0.7584 (t0) REVERT: e 522 MET cc_start: 0.7984 (mmm) cc_final: 0.7767 (mmt) REVERT: e 544 LEU cc_start: 0.8242 (tp) cc_final: 0.7991 (tp) REVERT: e 547 MET cc_start: 0.7592 (ttp) cc_final: 0.7323 (ttp) REVERT: g 5 VAL cc_start: 0.8270 (OUTLIER) cc_final: 0.7819 (p) REVERT: g 42 LYS cc_start: 0.8701 (mtpt) cc_final: 0.8248 (mtpt) REVERT: g 52 MET cc_start: 0.6942 (mmp) cc_final: 0.6416 (mmp) REVERT: g 67 GLU cc_start: 0.6897 (mm-30) cc_final: 0.6688 (mm-30) REVERT: g 78 MET cc_start: 0.8799 (mmm) cc_final: 0.8409 (mpp) REVERT: g 86 ASP cc_start: 0.8313 (t0) cc_final: 0.7972 (t0) REVERT: g 102 GLU cc_start: 0.7583 (tp30) cc_final: 0.6305 (tp30) REVERT: g 115 ASN cc_start: 0.8617 (m-40) cc_final: 0.8323 (t0) REVERT: g 134 GLU cc_start: 0.8078 (tp30) cc_final: 0.7708 (tp30) REVERT: g 140 SER cc_start: 0.7724 (p) cc_final: 0.7454 (t) REVERT: g 207 GLU cc_start: 0.7576 (tp30) cc_final: 0.7344 (tp30) REVERT: g 234 MET cc_start: 0.8655 (OUTLIER) cc_final: 0.8428 (mtp) REVERT: g 262 GLU cc_start: 0.7037 (mt-10) cc_final: 0.6628 (mt-10) REVERT: g 278 GLU cc_start: 0.7595 (tt0) cc_final: 0.7363 (tt0) REVERT: g 283 MET cc_start: 0.7746 (ttm) cc_final: 0.7544 (ttm) REVERT: g 299 LYS cc_start: 0.9113 (mmtp) cc_final: 0.8646 (mmtm) REVERT: g 303 ASP cc_start: 0.7993 (m-30) cc_final: 0.7772 (m-30) REVERT: g 356 LYS cc_start: 0.7616 (tmmt) cc_final: 0.7244 (ptmm) REVERT: g 451 GLU cc_start: 0.7288 (tp30) cc_final: 0.6929 (tp30) REVERT: g 453 ASP cc_start: 0.7582 (t0) cc_final: 0.7381 (t0) REVERT: g 460 MET cc_start: 0.8185 (mpp) cc_final: 0.7852 (mtp) REVERT: g 480 GLU cc_start: 0.7737 (mp0) cc_final: 0.7187 (mp0) REVERT: g 486 LYS cc_start: 0.8896 (tppp) cc_final: 0.8618 (tppp) REVERT: g 489 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7211 (mm-30) REVERT: g 498 GLN cc_start: 0.8099 (pm20) cc_final: 0.7733 (pm20) REVERT: g 499 GLN cc_start: 0.8582 (pp30) cc_final: 0.8089 (pp30) REVERT: g 503 GLN cc_start: 0.7981 (tp-100) cc_final: 0.7647 (tm-30) REVERT: g 510 GLU cc_start: 0.7199 (tt0) cc_final: 0.6624 (tm-30) REVERT: g 545 ASP cc_start: 0.8585 (t0) cc_final: 0.8368 (t70) REVERT: g 559 ILE cc_start: 0.9182 (mm) cc_final: 0.8870 (mt) REVERT: g 561 GLU cc_start: 0.7069 (mp0) cc_final: 0.6862 (mp0) REVERT: g 584 ASP cc_start: 0.7659 (p0) cc_final: 0.7429 (p0) REVERT: h 59 LYS cc_start: 0.8770 (mmmm) cc_final: 0.8513 (mmmm) REVERT: h 65 ASP cc_start: 0.8493 (p0) cc_final: 0.8142 (p0) REVERT: h 76 VAL cc_start: 0.8624 (t) cc_final: 0.8371 (m) REVERT: h 156 GLU cc_start: 0.7932 (pp20) cc_final: 0.6909 (pm20) REVERT: h 166 MET cc_start: 0.8646 (mmm) cc_final: 0.8147 (mmm) REVERT: h 184 ASP cc_start: 0.7859 (m-30) cc_final: 0.7443 (m-30) REVERT: h 197 LYS cc_start: 0.8217 (mtpt) cc_final: 0.7830 (mtpt) REVERT: h 226 TYR cc_start: 0.8182 (m-80) cc_final: 0.7839 (m-80) REVERT: h 263 HIS cc_start: 0.8305 (m-70) cc_final: 0.7798 (m90) REVERT: h 264 VAL cc_start: 0.8945 (t) cc_final: 0.8646 (p) REVERT: h 287 GLU cc_start: 0.7547 (mt-10) cc_final: 0.7309 (mt-10) REVERT: h 324 ASN cc_start: 0.8203 (t0) cc_final: 0.7749 (t0) REVERT: h 327 ILE cc_start: 0.8406 (mm) cc_final: 0.8131 (tp) REVERT: h 372 LYS cc_start: 0.8761 (mmtp) cc_final: 0.8522 (mmmm) REVERT: h 447 GLU cc_start: 0.7901 (tt0) cc_final: 0.6287 (tt0) REVERT: h 455 GLU cc_start: 0.7434 (mt-10) cc_final: 0.7136 (mt-10) REVERT: h 494 LYS cc_start: 0.8470 (mmtm) cc_final: 0.8071 (mmtm) REVERT: p 66 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7328 (mt-10) REVERT: p 80 LYS cc_start: 0.8960 (mtpt) cc_final: 0.8555 (mtpt) REVERT: p 95 LYS cc_start: 0.9057 (mttt) cc_final: 0.8752 (mttt) REVERT: p 111 VAL cc_start: 0.8284 (t) cc_final: 0.8072 (t) REVERT: p 154 SER cc_start: 0.9118 (t) cc_final: 0.8885 (p) REVERT: p 185 ASN cc_start: 0.8336 (m-40) cc_final: 0.8098 (m-40) REVERT: p 196 GLU cc_start: 0.7260 (mt-10) cc_final: 0.7012 (mt-10) REVERT: p 199 LYS cc_start: 0.8042 (tptt) cc_final: 0.7794 (tptt) REVERT: p 200 ASN cc_start: 0.8466 (t0) cc_final: 0.8021 (t0) REVERT: p 212 SER cc_start: 0.9171 (t) cc_final: 0.8948 (m) REVERT: p 227 VAL cc_start: 0.8349 (t) cc_final: 0.7920 (p) REVERT: q 43 LEU cc_start: 0.9065 (tt) cc_final: 0.8857 (tt) REVERT: q 62 ILE cc_start: 0.8086 (mt) cc_final: 0.7833 (mt) REVERT: q 109 GLU cc_start: 0.7745 (tp30) cc_final: 0.7445 (tp30) REVERT: q 113 VAL cc_start: 0.9025 (OUTLIER) cc_final: 0.8778 (p) REVERT: q 116 LYS cc_start: 0.8282 (tttt) cc_final: 0.8036 (mtpp) REVERT: q 157 ASN cc_start: 0.7170 (p0) cc_final: 0.6967 (p0) REVERT: q 162 MET cc_start: 0.7734 (tpp) cc_final: 0.7407 (tpt) REVERT: q 179 SER cc_start: 0.8696 (m) cc_final: 0.8345 (t) REVERT: q 249 VAL cc_start: 0.8750 (t) cc_final: 0.8502 (m) REVERT: q 273 MET cc_start: 0.8440 (tpp) cc_final: 0.8089 (ttm) REVERT: q 278 LYS cc_start: 0.8975 (mmtm) cc_final: 0.8670 (mptt) REVERT: q 293 ASP cc_start: 0.7138 (m-30) cc_final: 0.6679 (m-30) REVERT: q 307 GLU cc_start: 0.6945 (tp30) cc_final: 0.6714 (tp30) REVERT: q 326 LYS cc_start: 0.8626 (tmtt) cc_final: 0.8142 (tmtt) REVERT: q 409 LYS cc_start: 0.8312 (tttp) cc_final: 0.7984 (tppt) REVERT: q 439 GLU cc_start: 0.8267 (mm-30) cc_final: 0.8062 (mp0) REVERT: q 450 LYS cc_start: 0.8160 (mmmm) cc_final: 0.7794 (mmtp) REVERT: q 518 TYR cc_start: 0.9161 (m-80) cc_final: 0.8941 (m-80) REVERT: z 27 GLU cc_start: 0.6926 (mt-10) cc_final: 0.6652 (mt-10) REVERT: z 30 GLN cc_start: 0.8570 (tt0) cc_final: 0.8183 (tt0) REVERT: z 48 ASP cc_start: 0.8296 (m-30) cc_final: 0.8004 (p0) REVERT: z 52 ASN cc_start: 0.8732 (m110) cc_final: 0.8345 (m110) REVERT: z 83 GLN cc_start: 0.8571 (tp40) cc_final: 0.8275 (tp40) REVERT: z 85 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7489 (tt0) REVERT: z 100 GLU cc_start: 0.7701 (tp30) cc_final: 0.7378 (tp30) REVERT: z 104 GLN cc_start: 0.8762 (mm-40) cc_final: 0.8309 (mp10) REVERT: z 134 ASP cc_start: 0.7350 (p0) cc_final: 0.6495 (p0) REVERT: z 135 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7203 (mm-30) REVERT: z 199 MET cc_start: 0.7502 (ptm) cc_final: 0.7188 (ptm) REVERT: z 210 ILE cc_start: 0.8473 (mt) cc_final: 0.8251 (mp) REVERT: z 211 LYS cc_start: 0.8777 (OUTLIER) cc_final: 0.8424 (mmmm) REVERT: z 235 ILE cc_start: 0.5640 (mm) cc_final: 0.4742 (mt) REVERT: z 257 ASP cc_start: 0.8172 (t0) cc_final: 0.7871 (t0) REVERT: z 282 ASN cc_start: 0.8903 (OUTLIER) cc_final: 0.8674 (m-40) REVERT: z 283 GLU cc_start: 0.7202 (tp30) cc_final: 0.6985 (tp30) REVERT: z 298 GLN cc_start: 0.7951 (tt0) cc_final: 0.7624 (tt0) REVERT: z 299 LYS cc_start: 0.8246 (mttt) cc_final: 0.7836 (mttm) REVERT: z 322 ARG cc_start: 0.7592 (tpt170) cc_final: 0.7178 (mmm-85) REVERT: z 335 GLU cc_start: 0.7392 (tt0) cc_final: 0.7039 (tt0) REVERT: z 355 TYR cc_start: 0.8557 (p90) cc_final: 0.7836 (p90) REVERT: z 357 GLU cc_start: 0.7304 (mt-10) cc_final: 0.6901 (mt-10) REVERT: z 374 LYS cc_start: 0.8396 (mmtt) cc_final: 0.7985 (mmmt) REVERT: z 393 ASP cc_start: 0.7605 (m-30) cc_final: 0.7093 (m-30) REVERT: z 408 ASP cc_start: 0.8355 (p0) cc_final: 0.7448 (p0) REVERT: z 410 ASN cc_start: 0.8381 (p0) cc_final: 0.8098 (p0) REVERT: z 426 LEU cc_start: 0.8473 (mt) cc_final: 0.8261 (mt) REVERT: z 431 MET cc_start: 0.4872 (tpt) cc_final: 0.4663 (tpt) REVERT: z 465 ASP cc_start: 0.7360 (t70) cc_final: 0.6931 (t0) REVERT: z 492 ASP cc_start: 0.7569 (t0) cc_final: 0.6819 (p0) REVERT: z 497 ASP cc_start: 0.7627 (t0) cc_final: 0.7220 (t0) REVERT: z 499 CYS cc_start: 0.7935 (p) cc_final: 0.7547 (p) REVERT: z 509 SER cc_start: 0.8687 (t) cc_final: 0.8448 (t) REVERT: z 531 ASP cc_start: 0.8388 (p0) cc_final: 0.7704 (p0) outliers start: 252 outliers final: 118 residues processed: 2707 average time/residue: 0.7428 time to fit residues: 3333.4766 Evaluate side-chains 2441 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 139 poor density : 2302 time to evaluate : 6.094 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 131 VAL Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain B residue 108 LYS Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 237 THR Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 393 GLN Chi-restraints excluded: chain B residue 470 SER Chi-restraints excluded: chain B residue 488 VAL Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 56 ILE Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 190 ASP Chi-restraints excluded: chain D residue 199 LYS Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 242 SER Chi-restraints excluded: chain D residue 283 CYS Chi-restraints excluded: chain D residue 290 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 359 LYS Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 291 SER Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain E residue 353 HIS Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 283 MET Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 183 VAL Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 448 VAL Chi-restraints excluded: chain H residue 504 ILE Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain P residue 156 LEU Chi-restraints excluded: chain P residue 180 ASN Chi-restraints excluded: chain P residue 201 MET Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 151 THR Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 380 ARG 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 35 THR Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 217 HIS 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 36 VAL Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 375 LYS Chi-restraints excluded: chain a residue 415 SER Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 535 CYS Chi-restraints excluded: chain b residue 34 LYS Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 254 SER Chi-restraints excluded: chain b residue 263 LYS Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 334 LYS Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 406 CYS Chi-restraints excluded: chain b residue 467 ILE Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 35 ILE Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 292 ILE Chi-restraints excluded: chain d residue 311 MET Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 109 LYS Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 361 ARG Chi-restraints excluded: chain e residue 373 LYS Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 466 GLN Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain g residue 179 VAL Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 259 THR Chi-restraints excluded: chain g residue 294 LEU Chi-restraints excluded: chain h residue 7 THR Chi-restraints excluded: chain h residue 130 ARG Chi-restraints excluded: chain h residue 229 PHE Chi-restraints excluded: chain h residue 348 THR Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain p residue 189 LEU Chi-restraints excluded: chain q residue 38 LEU Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 113 VAL Chi-restraints excluded: chain q residue 125 VAL Chi-restraints excluded: chain q residue 259 THR Chi-restraints excluded: chain q residue 474 VAL Chi-restraints excluded: chain q residue 533 GLU Chi-restraints excluded: chain z residue 211 LYS Chi-restraints excluded: chain z residue 282 ASN Chi-restraints excluded: chain z residue 474 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 881 random chunks: chunk 444 optimal weight: 6.9990 chunk 248 optimal weight: 7.9990 chunk 665 optimal weight: 1.9990 chunk 544 optimal weight: 0.6980 chunk 220 optimal weight: 2.9990 chunk 801 optimal weight: 2.9990 chunk 865 optimal weight: 0.9980 chunk 713 optimal weight: 0.6980 chunk 794 optimal weight: 2.9990 chunk 273 optimal weight: 0.7980 chunk 642 optimal weight: 5.9990 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 231 GLN A 252 GLN B 79 ASN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 253 GLN E 337 GLN G 465 ASN G 530 GLN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 64 ASN H 256 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 283 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 543 GLN Z 248 ASN ** Z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 337 GLN ** Z 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 88 GLN ** a 380 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 485 GLN b 52 ASN d 18 GLN ** d 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 188 ASN e 132 GLN e 333 HIS ** e 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 553 ASN g 530 GLN g 537 GLN h 173 ASN h 245 ASN ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 158 GLN q 91 GLN q 129 GLN q 472 ASN z 346 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7583 moved from start: 0.4573 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 69414 Z= 0.190 Angle : 0.599 9.724 93671 Z= 0.292 Chirality : 0.042 0.185 11131 Planarity : 0.004 0.065 12004 Dihedral : 6.090 135.896 9589 Min Nonbonded Distance : 1.782 Molprobity Statistics. All-atom Clashscore : 8.65 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.26 % Favored : 96.70 % Rotamer: Outliers : 3.74 % Allowed : 18.24 % Favored : 78.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.82 % 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: -0.91 (0.08), residues: 8830 helix: 0.16 (0.08), residues: 4193 sheet: -0.89 (0.16), residues: 953 loop : -1.35 (0.09), residues: 3684 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP H 478 HIS 0.009 0.001 HIS g 166 PHE 0.016 0.001 PHE H 459 TYR 0.030 0.001 TYR g 252 ARG 0.017 0.001 ARG b 520 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2634 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 282 poor density : 2352 time to evaluate : 6.158 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 23 ASP cc_start: 0.6797 (m-30) cc_final: 0.6551 (m-30) REVERT: A 81 LYS cc_start: 0.8151 (mmtp) cc_final: 0.7887 (mttm) REVERT: A 119 LYS cc_start: 0.8357 (mmmm) cc_final: 0.7987 (mmmm) REVERT: A 130 ARG cc_start: 0.7932 (mtt90) cc_final: 0.7601 (mtt180) REVERT: A 134 ARG cc_start: 0.7983 (ttp80) cc_final: 0.7437 (ttp80) REVERT: A 135 GLU cc_start: 0.7541 (mm-30) cc_final: 0.6901 (mm-30) REVERT: A 211 LYS cc_start: 0.8090 (mtmm) cc_final: 0.7788 (mtmm) REVERT: A 222 TYR cc_start: 0.8232 (t80) cc_final: 0.7618 (t80) REVERT: A 275 LYS cc_start: 0.8393 (mttm) cc_final: 0.8089 (mtmm) REVERT: A 280 ILE cc_start: 0.8736 (tt) cc_final: 0.8466 (tp) REVERT: A 311 VAL cc_start: 0.8820 (t) cc_final: 0.8522 (m) REVERT: A 314 LYS cc_start: 0.8949 (mttt) cc_final: 0.8548 (mtmm) REVERT: A 322 LYS cc_start: 0.7710 (mtmm) cc_final: 0.7438 (mtmm) REVERT: A 324 GLU cc_start: 0.7469 (tm-30) cc_final: 0.7229 (tm-30) REVERT: A 325 ASP cc_start: 0.7350 (p0) cc_final: 0.6847 (p0) REVERT: A 351 GLU cc_start: 0.7554 (mm-30) cc_final: 0.7246 (mm-30) REVERT: A 360 GLU cc_start: 0.6930 (tp30) cc_final: 0.6554 (tm-30) REVERT: A 410 LYS cc_start: 0.6857 (ttmt) cc_final: 0.6595 (tttt) REVERT: A 445 GLN cc_start: 0.8137 (tm-30) cc_final: 0.7700 (tp-100) REVERT: A 450 GLU cc_start: 0.7469 (mm-30) cc_final: 0.7105 (mm-30) REVERT: A 476 LYS cc_start: 0.8560 (mttt) cc_final: 0.8359 (mmmm) REVERT: A 513 ILE cc_start: 0.7929 (mm) cc_final: 0.7113 (mm) REVERT: A 519 GLU cc_start: 0.7066 (mt-10) cc_final: 0.6536 (mt-10) REVERT: A 542 ASP cc_start: 0.7861 (t0) cc_final: 0.7557 (t0) REVERT: A 544 MET cc_start: 0.7425 (tpt) cc_final: 0.6664 (tpt) REVERT: B 59 ASP cc_start: 0.7571 (m-30) cc_final: 0.7097 (m-30) REVERT: B 86 ASP cc_start: 0.7328 (m-30) cc_final: 0.6942 (m-30) REVERT: B 101 GLU cc_start: 0.7536 (tp30) cc_final: 0.7238 (tp30) REVERT: B 107 GLU cc_start: 0.7863 (tt0) cc_final: 0.7569 (tt0) REVERT: B 111 ASP cc_start: 0.7948 (t0) cc_final: 0.7722 (t0) REVERT: B 151 GLU cc_start: 0.7679 (mm-30) cc_final: 0.7229 (mm-30) REVERT: B 175 GLU cc_start: 0.7221 (tp30) cc_final: 0.6466 (tp30) REVERT: B 202 LYS cc_start: 0.8522 (ttmm) cc_final: 0.7884 (ttmm) REVERT: B 205 ASP cc_start: 0.7825 (m-30) cc_final: 0.7381 (m-30) REVERT: B 224 LYS cc_start: 0.8528 (mmtm) cc_final: 0.8109 (mmmm) REVERT: B 231 ILE cc_start: 0.8775 (mp) cc_final: 0.8508 (mm) REVERT: B 249 LYS cc_start: 0.8024 (mttt) cc_final: 0.7659 (mmtp) REVERT: B 320 VAL cc_start: 0.8986 (p) cc_final: 0.8772 (p) REVERT: B 324 GLU cc_start: 0.7037 (tt0) cc_final: 0.6596 (tt0) REVERT: B 363 GLU cc_start: 0.7390 (mt-10) cc_final: 0.7063 (mt-10) REVERT: B 379 GLU cc_start: 0.7477 (tp30) cc_final: 0.6768 (tp30) REVERT: B 396 LYS cc_start: 0.8475 (ptmt) cc_final: 0.8274 (ptmm) REVERT: B 408 GLU cc_start: 0.7515 (mp0) cc_final: 0.7263 (mp0) REVERT: B 473 ASP cc_start: 0.7994 (t0) cc_final: 0.7359 (t0) REVERT: D 44 MET cc_start: 0.8543 (mmm) cc_final: 0.8140 (mmm) REVERT: D 125 GLN cc_start: 0.8581 (mm110) cc_final: 0.8141 (mm-40) REVERT: D 205 ASP cc_start: 0.7910 (t70) cc_final: 0.7562 (t0) REVERT: D 206 ASP cc_start: 0.7618 (m-30) cc_final: 0.7106 (m-30) REVERT: D 317 GLU cc_start: 0.7475 (tm-30) cc_final: 0.7031 (tm-30) REVERT: D 391 GLU cc_start: 0.7452 (mt-10) cc_final: 0.7009 (tt0) REVERT: D 427 LYS cc_start: 0.8895 (tttt) cc_final: 0.8629 (ttpt) REVERT: D 478 LEU cc_start: 0.9036 (tp) cc_final: 0.8731 (tp) REVERT: D 486 ARG cc_start: 0.7159 (ttm110) cc_final: 0.6570 (ttm110) REVERT: D 490 THR cc_start: 0.8722 (t) cc_final: 0.8197 (p) REVERT: D 495 GLU cc_start: 0.7810 (mm-30) cc_final: 0.7455 (mm-30) REVERT: E 33 LYS cc_start: 0.8653 (tttm) cc_final: 0.8132 (ttmm) REVERT: E 56 SER cc_start: 0.8364 (m) cc_final: 0.8158 (t) REVERT: E 80 GLU cc_start: 0.7562 (tt0) cc_final: 0.7318 (tt0) REVERT: E 102 LYS cc_start: 0.8063 (mttt) cc_final: 0.7836 (mtmt) REVERT: E 113 ASP cc_start: 0.7828 (p0) cc_final: 0.7371 (p0) REVERT: E 131 ASP cc_start: 0.7682 (m-30) cc_final: 0.7093 (m-30) REVERT: E 151 ASP cc_start: 0.6975 (m-30) cc_final: 0.6525 (m-30) REVERT: E 155 LYS cc_start: 0.8002 (mtmt) cc_final: 0.7560 (mtmm) REVERT: E 162 GLU cc_start: 0.8004 (mt-10) cc_final: 0.7792 (mt-10) REVERT: E 163 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7364 (mt-10) REVERT: E 206 GLU cc_start: 0.7317 (mm-30) cc_final: 0.6911 (mm-30) REVERT: E 254 MET cc_start: 0.5028 (pmm) cc_final: 0.4621 (pmm) REVERT: E 282 LYS cc_start: 0.8812 (tptt) cc_final: 0.8101 (mmmm) REVERT: E 286 LYS cc_start: 0.8331 (mtmt) cc_final: 0.7949 (mtpp) REVERT: E 288 ASP cc_start: 0.7800 (m-30) cc_final: 0.7413 (m-30) REVERT: E 294 GLU cc_start: 0.7321 (mt-10) cc_final: 0.6242 (mt-10) REVERT: E 308 GLU cc_start: 0.7651 (tt0) cc_final: 0.7396 (tt0) REVERT: E 353 HIS cc_start: 0.7185 (OUTLIER) cc_final: 0.6936 (m-70) REVERT: E 379 ARG cc_start: 0.8313 (ptt-90) cc_final: 0.7904 (ptt-90) REVERT: E 393 LEU cc_start: 0.7737 (OUTLIER) cc_final: 0.7449 (tp) REVERT: E 396 GLU cc_start: 0.6435 (mt-10) cc_final: 0.5985 (mt-10) REVERT: E 418 GLU cc_start: 0.7107 (tp30) cc_final: 0.6783 (tp30) REVERT: E 466 GLN cc_start: 0.8418 (tt0) cc_final: 0.7964 (tt0) REVERT: E 504 LYS cc_start: 0.8339 (tttt) cc_final: 0.8105 (ttpp) REVERT: E 521 ASP cc_start: 0.8701 (t0) cc_final: 0.8359 (t0) REVERT: G 56 VAL cc_start: 0.8199 (t) cc_final: 0.7718 (p) REVERT: G 66 ARG cc_start: 0.8462 (ttm-80) cc_final: 0.8160 (ttp80) REVERT: G 67 GLU cc_start: 0.7762 (mm-30) cc_final: 0.7077 (mm-30) REVERT: G 69 ASP cc_start: 0.7586 (t0) cc_final: 0.6639 (p0) REVERT: G 80 GLU cc_start: 0.7847 (mm-30) cc_final: 0.7425 (mm-30) REVERT: G 86 ASP cc_start: 0.8210 (t0) cc_final: 0.7658 (t0) REVERT: G 87 GLU cc_start: 0.7264 (mp0) cc_final: 0.6881 (mp0) REVERT: G 125 LEU cc_start: 0.7617 (OUTLIER) cc_final: 0.7380 (mp) REVERT: G 131 ASP cc_start: 0.7588 (m-30) cc_final: 0.7341 (m-30) REVERT: G 151 MET cc_start: 0.8378 (tpp) cc_final: 0.7849 (mmm) REVERT: G 153 LYS cc_start: 0.8294 (ptpp) cc_final: 0.7892 (ptpp) REVERT: G 173 GLU cc_start: 0.7699 (tp30) cc_final: 0.6720 (tp30) REVERT: G 177 ASP cc_start: 0.8004 (m-30) cc_final: 0.6457 (m-30) REVERT: G 205 ARG cc_start: 0.7534 (tpm170) cc_final: 0.7296 (mmm160) REVERT: G 247 ASP cc_start: 0.7827 (t0) cc_final: 0.7504 (t0) REVERT: G 253 LYS cc_start: 0.8567 (mttp) cc_final: 0.8328 (mttp) REVERT: G 274 GLN cc_start: 0.7831 (tt0) cc_final: 0.7607 (mt0) REVERT: G 298 GLU cc_start: 0.7642 (tt0) cc_final: 0.7182 (tt0) REVERT: G 299 LYS cc_start: 0.8218 (mmtm) cc_final: 0.7759 (mmtp) REVERT: G 322 LYS cc_start: 0.7902 (ptmm) cc_final: 0.7534 (ptpp) REVERT: G 330 ARG cc_start: 0.8091 (mmt90) cc_final: 0.7638 (mmm-85) REVERT: G 358 GLU cc_start: 0.7316 (mt-10) cc_final: 0.7065 (mt-10) REVERT: G 486 LYS cc_start: 0.8533 (tppp) cc_final: 0.8300 (tppp) REVERT: G 493 GLN cc_start: 0.7835 (pp30) cc_final: 0.7506 (pp30) REVERT: G 518 GLN cc_start: 0.8450 (mt0) cc_final: 0.8187 (mt0) REVERT: G 523 ASP cc_start: 0.7594 (t0) cc_final: 0.7274 (p0) REVERT: G 547 ASP cc_start: 0.8063 (m-30) cc_final: 0.7827 (m-30) REVERT: G 561 GLU cc_start: 0.7341 (mt-10) cc_final: 0.6947 (mt-10) REVERT: G 563 GLU cc_start: 0.7026 (tm-30) cc_final: 0.5968 (tm-30) REVERT: G 567 GLN cc_start: 0.7379 (mt0) cc_final: 0.6609 (mt0) REVERT: G 575 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7243 (mm-30) REVERT: G 578 CYS cc_start: 0.8124 (m) cc_final: 0.7561 (m) REVERT: H 13 LEU cc_start: 0.8427 (mt) cc_final: 0.8188 (mt) REVERT: H 63 SER cc_start: 0.8316 (t) cc_final: 0.7976 (p) REVERT: H 65 ASP cc_start: 0.7117 (t0) cc_final: 0.6898 (t70) REVERT: H 71 LYS cc_start: 0.8276 (tppp) cc_final: 0.8052 (tppp) REVERT: H 111 GLU cc_start: 0.8085 (tp30) cc_final: 0.7675 (mm-30) REVERT: H 131 LYS cc_start: 0.8236 (tptt) cc_final: 0.7887 (tptp) REVERT: H 143 LEU cc_start: 0.8382 (OUTLIER) cc_final: 0.8033 (mp) REVERT: H 159 GLU cc_start: 0.3393 (mp0) cc_final: 0.1271 (mt-10) REVERT: H 183 VAL cc_start: 0.7543 (t) cc_final: 0.7281 (p) REVERT: H 247 GLU cc_start: 0.7490 (tt0) cc_final: 0.7219 (tt0) REVERT: H 260 ARG cc_start: 0.7935 (mtt-85) cc_final: 0.7677 (mmt90) REVERT: H 342 LYS cc_start: 0.8289 (mmtt) cc_final: 0.7951 (mmtt) REVERT: H 395 ASP cc_start: 0.7071 (m-30) cc_final: 0.6789 (m-30) REVERT: H 402 ARG cc_start: 0.7115 (ptp-110) cc_final: 0.6762 (mtt-85) REVERT: H 407 LYS cc_start: 0.8619 (mptt) cc_final: 0.8186 (mmtm) REVERT: H 440 ASN cc_start: 0.7766 (m-40) cc_final: 0.7503 (m110) REVERT: H 463 GLU cc_start: 0.7455 (tt0) cc_final: 0.7212 (tt0) REVERT: P 80 LYS cc_start: 0.8647 (mtpt) cc_final: 0.7951 (mtpt) REVERT: P 106 GLU cc_start: 0.7984 (mt-10) cc_final: 0.7396 (mt-10) REVERT: P 110 GLU cc_start: 0.7686 (mm-30) cc_final: 0.7247 (mm-30) REVERT: P 147 LYS cc_start: 0.8907 (mmtt) cc_final: 0.8689 (mmmm) REVERT: P 155 HIS cc_start: 0.8374 (t70) cc_final: 0.8073 (t70) REVERT: P 183 GLU cc_start: 0.7608 (mt-10) cc_final: 0.7392 (mt-10) REVERT: P 185 ASN cc_start: 0.8711 (m-40) cc_final: 0.8459 (m-40) REVERT: P 193 TYR cc_start: 0.8288 (t80) cc_final: 0.8033 (t80) REVERT: P 199 LYS cc_start: 0.8329 (tptt) cc_final: 0.8047 (tptt) REVERT: P 202 ILE cc_start: 0.6193 (mm) cc_final: 0.5879 (mm) REVERT: P 220 PHE cc_start: 0.9315 (t80) cc_final: 0.9097 (t80) REVERT: P 229 GLU cc_start: 0.7855 (mt-10) cc_final: 0.7615 (mt-10) REVERT: P 237 ASN cc_start: 0.8171 (m-40) cc_final: 0.7801 (m-40) REVERT: Q 36 ARG cc_start: 0.8154 (tpp80) cc_final: 0.7925 (ttm110) REVERT: Q 37 GLU cc_start: 0.8027 (tp30) cc_final: 0.7698 (tp30) REVERT: Q 64 ILE cc_start: 0.8929 (mt) cc_final: 0.8710 (tt) REVERT: Q 67 ASP cc_start: 0.7259 (t0) cc_final: 0.6934 (t0) REVERT: Q 95 ASP cc_start: 0.7887 (m-30) cc_final: 0.7524 (m-30) REVERT: Q 169 SER cc_start: 0.8936 (m) cc_final: 0.8518 (p) REVERT: Q 170 LYS cc_start: 0.8045 (mmtp) cc_final: 0.7734 (mmtt) REVERT: Q 171 LYS cc_start: 0.8611 (tptt) cc_final: 0.8325 (tptt) REVERT: Q 180 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7615 (mm-30) REVERT: Q 184 GLU cc_start: 0.7948 (tp30) cc_final: 0.7531 (tp30) REVERT: Q 189 VAL cc_start: 0.9113 (m) cc_final: 0.8905 (p) REVERT: Q 201 TYR cc_start: 0.6674 (t80) cc_final: 0.6459 (t80) REVERT: Q 208 ARG cc_start: 0.7615 (OUTLIER) cc_final: 0.7349 (ptm160) REVERT: Q 242 ASP cc_start: 0.5192 (m-30) cc_final: 0.4653 (t0) REVERT: Q 255 ASP cc_start: 0.7248 (m-30) cc_final: 0.6896 (m-30) REVERT: Q 260 GLU cc_start: 0.5753 (pt0) cc_final: 0.5405 (pt0) REVERT: Q 274 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8770 (mt) REVERT: Q 278 LYS cc_start: 0.8982 (mttt) cc_final: 0.8704 (mtmm) REVERT: Q 281 GLU cc_start: 0.7788 (mt-10) cc_final: 0.7520 (mt-10) REVERT: Q 290 GLU cc_start: 0.7568 (mt-10) cc_final: 0.7190 (mt-10) REVERT: Q 297 GLU cc_start: 0.7292 (mm-30) cc_final: 0.7056 (mm-30) REVERT: Q 457 GLU cc_start: 0.7580 (mt-10) cc_final: 0.7306 (tt0) REVERT: Q 465 GLU cc_start: 0.7639 (tm-30) cc_final: 0.7158 (tm-30) REVERT: Q 470 ASP cc_start: 0.6462 (t0) cc_final: 0.5237 (t0) REVERT: Q 473 GLU cc_start: 0.7289 (mp0) cc_final: 0.6075 (mp0) REVERT: Q 479 TYR cc_start: 0.8300 (m-80) cc_final: 0.7717 (m-80) REVERT: Q 497 LYS cc_start: 0.8974 (mmtp) cc_final: 0.8745 (mptt) REVERT: Q 502 ASP cc_start: 0.8019 (p0) cc_final: 0.7702 (p0) REVERT: Q 507 GLU cc_start: 0.7239 (OUTLIER) cc_final: 0.6805 (tm-30) REVERT: Z 11 GLU cc_start: 0.6190 (mp0) cc_final: 0.5431 (mp0) REVERT: Z 16 ASP cc_start: 0.6831 (m-30) cc_final: 0.6383 (m-30) REVERT: Z 20 LYS cc_start: 0.7872 (mmtt) cc_final: 0.7307 (pttp) REVERT: Z 48 ASP cc_start: 0.7841 (m-30) cc_final: 0.7520 (p0) REVERT: Z 120 ASP cc_start: 0.7371 (t0) cc_final: 0.7060 (t0) REVERT: Z 123 GLU cc_start: 0.7305 (mm-30) cc_final: 0.6875 (mm-30) REVERT: Z 146 ASP cc_start: 0.7525 (p0) cc_final: 0.7262 (p0) REVERT: Z 148 GLU cc_start: 0.6818 (tp30) cc_final: 0.6387 (tp30) REVERT: Z 166 LEU cc_start: 0.8680 (tp) cc_final: 0.8360 (tt) REVERT: Z 173 ILE cc_start: 0.8604 (mm) cc_final: 0.8362 (mt) REVERT: Z 188 ASN cc_start: 0.8814 (t0) cc_final: 0.8592 (t0) REVERT: Z 243 GLU cc_start: 0.7523 (tp30) cc_final: 0.7321 (tp30) REVERT: Z 268 LYS cc_start: 0.7518 (ttmm) cc_final: 0.7313 (ttmm) REVERT: Z 275 LYS cc_start: 0.7712 (mttt) cc_final: 0.7310 (ttmm) REVERT: Z 341 GLU cc_start: 0.7366 (tp30) cc_final: 0.6782 (tp30) REVERT: Z 351 SER cc_start: 0.9039 (t) cc_final: 0.8801 (m) REVERT: Z 357 GLU cc_start: 0.6844 (tm-30) cc_final: 0.6553 (tm-30) REVERT: Z 396 ARG cc_start: 0.6842 (mmm160) cc_final: 0.5774 (tpt170) REVERT: Z 400 ARG cc_start: 0.7149 (mmt-90) cc_final: 0.6645 (mmt-90) REVERT: Z 412 ILE cc_start: 0.8538 (mm) cc_final: 0.8297 (mt) REVERT: Z 445 GLU cc_start: 0.7365 (tp30) cc_final: 0.7119 (tp30) REVERT: Z 460 LYS cc_start: 0.8727 (mttt) cc_final: 0.8467 (ttpt) REVERT: Z 468 ASP cc_start: 0.7663 (m-30) cc_final: 0.7240 (m-30) REVERT: Z 476 GLU cc_start: 0.7101 (tp30) cc_final: 0.6052 (tp30) REVERT: Z 478 ASP cc_start: 0.7458 (m-30) cc_final: 0.7074 (m-30) REVERT: Z 508 ASP cc_start: 0.7879 (t0) cc_final: 0.7632 (t0) REVERT: a 89 GLN cc_start: 0.8096 (tm-30) cc_final: 0.7233 (tm-30) REVERT: a 91 ASP cc_start: 0.8104 (t70) cc_final: 0.7779 (t70) REVERT: a 93 GLU cc_start: 0.6768 (OUTLIER) cc_final: 0.5998 (mp0) REVERT: a 107 GLU cc_start: 0.7545 (tp30) cc_final: 0.7031 (tp30) REVERT: a 130 ARG cc_start: 0.7597 (ttm-80) cc_final: 0.7206 (tpp80) REVERT: a 197 LYS cc_start: 0.8370 (mmmt) cc_final: 0.8079 (mmmm) REVERT: a 211 LYS cc_start: 0.8246 (mtmm) cc_final: 0.7851 (mmtm) REVERT: a 266 ASP cc_start: 0.7484 (t0) cc_final: 0.6933 (t0) REVERT: a 272 GLN cc_start: 0.7985 (mm-40) cc_final: 0.7651 (mm110) REVERT: a 275 LYS cc_start: 0.8198 (mmmm) cc_final: 0.7988 (mtpp) REVERT: a 298 THR cc_start: 0.8453 (m) cc_final: 0.7848 (t) REVERT: a 360 GLU cc_start: 0.6927 (tt0) cc_final: 0.6673 (tt0) REVERT: a 380 HIS cc_start: 0.7925 (m-70) cc_final: 0.7495 (m-70) REVERT: a 413 LEU cc_start: 0.8391 (OUTLIER) cc_final: 0.8189 (mt) REVERT: a 503 ASP cc_start: 0.7408 (t0) cc_final: 0.6948 (t0) REVERT: a 512 GLU cc_start: 0.5743 (mp0) cc_final: 0.5381 (mp0) REVERT: a 522 ILE cc_start: 0.7763 (tt) cc_final: 0.7456 (tp) REVERT: b 59 ASP cc_start: 0.7319 (m-30) cc_final: 0.7056 (m-30) REVERT: b 85 ASP cc_start: 0.8251 (t70) cc_final: 0.7943 (t0) REVERT: b 101 GLU cc_start: 0.7494 (mm-30) cc_final: 0.7186 (mm-30) REVERT: b 105 GLU cc_start: 0.7655 (mm-30) cc_final: 0.7247 (mm-30) REVERT: b 108 LYS cc_start: 0.8599 (mtmm) cc_final: 0.7963 (mtmm) REVERT: b 112 GLN cc_start: 0.7544 (tp-100) cc_final: 0.7039 (tp-100) REVERT: b 113 SER cc_start: 0.9156 (t) cc_final: 0.8492 (p) REVERT: b 114 LYS cc_start: 0.9122 (ttmm) cc_final: 0.8658 (ttmm) REVERT: b 115 ILE cc_start: 0.9165 (OUTLIER) cc_final: 0.8819 (pt) REVERT: b 133 ASP cc_start: 0.7866 (m-30) cc_final: 0.7480 (m-30) REVERT: b 210 GLU cc_start: 0.6162 (tm-30) cc_final: 0.5230 (tm-30) REVERT: b 217 LYS cc_start: 0.8731 (ptmt) cc_final: 0.8499 (ptmm) REVERT: b 249 LYS cc_start: 0.6164 (mmmt) cc_final: 0.5486 (mmmt) REVERT: b 286 ASN cc_start: 0.7859 (t0) cc_final: 0.7360 (t0) REVERT: b 293 TYR cc_start: 0.8720 (t80) cc_final: 0.8458 (t80) REVERT: b 295 GLU cc_start: 0.7968 (tp30) cc_final: 0.7604 (tp30) REVERT: b 296 GLN cc_start: 0.8377 (tm-30) cc_final: 0.8079 (tm-30) REVERT: b 315 GLU cc_start: 0.7524 (tp30) cc_final: 0.7130 (tp30) REVERT: b 351 GLN cc_start: 0.6758 (tp40) cc_final: 0.6335 (tp40) REVERT: b 396 LYS cc_start: 0.8749 (ptmm) cc_final: 0.8460 (ptpp) REVERT: b 411 MET cc_start: 0.8634 (mtp) cc_final: 0.8243 (mtp) REVERT: b 418 GLU cc_start: 0.6512 (mm-30) cc_final: 0.6159 (mm-30) REVERT: b 495 ARG cc_start: 0.8482 (ttm-80) cc_final: 0.8184 (ttm-80) REVERT: b 520 ARG cc_start: 0.6691 (ttm-80) cc_final: 0.6442 (ttm-80) REVERT: d 33 ASP cc_start: 0.7548 (m-30) cc_final: 0.7301 (m-30) REVERT: d 45 ASP cc_start: 0.6855 (t0) cc_final: 0.6331 (t0) REVERT: d 47 MET cc_start: 0.7942 (ttm) cc_final: 0.7740 (ptm) REVERT: d 86 ASP cc_start: 0.8428 (t0) cc_final: 0.8216 (t0) REVERT: d 108 GLU cc_start: 0.7829 (tt0) cc_final: 0.7504 (tt0) REVERT: d 165 GLN cc_start: 0.8014 (pm20) cc_final: 0.7220 (pm20) REVERT: d 166 TYR cc_start: 0.8451 (m-80) cc_final: 0.8247 (m-80) REVERT: d 199 LYS cc_start: 0.8248 (mmmt) cc_final: 0.8023 (mmmm) REVERT: d 200 VAL cc_start: 0.8454 (t) cc_final: 0.8220 (p) REVERT: d 221 LYS cc_start: 0.5790 (mmmm) cc_final: 0.5589 (mmmm) REVERT: d 231 LYS cc_start: 0.8856 (ttmm) cc_final: 0.8610 (mtmm) REVERT: d 234 ILE cc_start: 0.9185 (mp) cc_final: 0.8784 (mt) REVERT: d 240 GLN cc_start: 0.8416 (mp10) cc_final: 0.8179 (mp10) REVERT: d 290 LYS cc_start: 0.8390 (mtpp) cc_final: 0.8041 (mmmm) REVERT: d 326 LYS cc_start: 0.8982 (ttpp) cc_final: 0.8269 (tppt) REVERT: d 335 ASP cc_start: 0.7167 (t0) cc_final: 0.6693 (p0) REVERT: d 389 GLU cc_start: 0.7247 (tp30) cc_final: 0.6722 (tp30) REVERT: d 404 LEU cc_start: 0.8443 (OUTLIER) cc_final: 0.8181 (tt) REVERT: d 442 GLU cc_start: 0.7831 (mm-30) cc_final: 0.7515 (mm-30) REVERT: d 461 ASN cc_start: 0.8026 (t0) cc_final: 0.7529 (t0) REVERT: d 468 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7600 (mt-10) REVERT: d 472 LYS cc_start: 0.7582 (mtpt) cc_final: 0.7328 (mtpp) REVERT: d 497 ILE cc_start: 0.8713 (mp) cc_final: 0.8341 (mt) REVERT: e 33 LYS cc_start: 0.8308 (OUTLIER) cc_final: 0.8096 (ptpp) REVERT: e 34 ASP cc_start: 0.6427 (t0) cc_final: 0.6206 (t0) REVERT: e 39 LYS cc_start: 0.8500 (mttt) cc_final: 0.8052 (mttt) REVERT: e 94 MET cc_start: 0.5032 (ttm) cc_final: 0.4755 (ttm) REVERT: e 112 ASP cc_start: 0.7949 (t70) cc_final: 0.7710 (t0) REVERT: e 148 ASN cc_start: 0.8077 (m-40) cc_final: 0.7787 (m-40) REVERT: e 152 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7610 (mm-30) REVERT: e 185 LYS cc_start: 0.8260 (mttt) cc_final: 0.7927 (mmmm) REVERT: e 202 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7317 (mm-30) REVERT: e 206 GLU cc_start: 0.7248 (mm-30) cc_final: 0.6677 (mm-30) REVERT: e 230 VAL cc_start: 0.8487 (t) cc_final: 0.8275 (p) REVERT: e 273 THR cc_start: 0.8632 (OUTLIER) cc_final: 0.8235 (t) REVERT: e 297 LYS cc_start: 0.8428 (ttmm) cc_final: 0.8135 (ttmm) REVERT: e 339 ASP cc_start: 0.7671 (t0) cc_final: 0.7319 (t0) REVERT: e 352 GLU cc_start: 0.7793 (tp30) cc_final: 0.7353 (tp30) REVERT: e 389 LYS cc_start: 0.8314 (ptpp) cc_final: 0.7979 (ptpp) REVERT: e 470 ARG cc_start: 0.7647 (ttm-80) cc_final: 0.7403 (mtm-85) REVERT: e 522 MET cc_start: 0.8013 (mmm) cc_final: 0.7779 (mmt) REVERT: e 544 LEU cc_start: 0.8231 (tp) cc_final: 0.7999 (tp) REVERT: e 547 MET cc_start: 0.7536 (ttp) cc_final: 0.7301 (ttp) REVERT: g 5 VAL cc_start: 0.7881 (OUTLIER) cc_final: 0.7558 (p) REVERT: g 50 ASP cc_start: 0.6196 (p0) cc_final: 0.5959 (p0) REVERT: g 67 GLU cc_start: 0.6969 (mm-30) cc_final: 0.6483 (mm-30) REVERT: g 78 MET cc_start: 0.8656 (mmm) cc_final: 0.8219 (mpp) REVERT: g 86 ASP cc_start: 0.8306 (t0) cc_final: 0.7960 (t0) REVERT: g 102 GLU cc_start: 0.7506 (tp30) cc_final: 0.6211 (tp30) REVERT: g 113 GLU cc_start: 0.7376 (tt0) cc_final: 0.7137 (tt0) REVERT: g 115 ASN cc_start: 0.8548 (m-40) cc_final: 0.8268 (t0) REVERT: g 134 GLU cc_start: 0.8184 (tp30) cc_final: 0.7951 (tp30) REVERT: g 154 LEU cc_start: 0.8161 (OUTLIER) cc_final: 0.7754 (tt) REVERT: g 173 GLU cc_start: 0.8059 (mt-10) cc_final: 0.7817 (mt-10) REVERT: g 207 GLU cc_start: 0.7621 (tp30) cc_final: 0.7386 (tp30) REVERT: g 234 MET cc_start: 0.8686 (OUTLIER) cc_final: 0.8444 (mtp) REVERT: g 262 GLU cc_start: 0.6968 (mt-10) cc_final: 0.6557 (mt-10) REVERT: g 277 GLU cc_start: 0.7381 (mt-10) cc_final: 0.7148 (mm-30) REVERT: g 278 GLU cc_start: 0.7516 (tt0) cc_final: 0.7226 (tt0) REVERT: g 281 GLN cc_start: 0.7892 (tm-30) cc_final: 0.7660 (tm-30) REVERT: g 283 MET cc_start: 0.7827 (ttm) cc_final: 0.7598 (ttm) REVERT: g 304 LEU cc_start: 0.8955 (tp) cc_final: 0.8615 (tt) REVERT: g 335 THR cc_start: 0.8447 (m) cc_final: 0.7851 (p) REVERT: g 356 LYS cc_start: 0.7771 (tmmt) cc_final: 0.7369 (ptmm) REVERT: g 448 ILE cc_start: 0.7526 (OUTLIER) cc_final: 0.7290 (mp) REVERT: g 449 LEU cc_start: 0.8043 (OUTLIER) cc_final: 0.7722 (mt) REVERT: g 451 GLU cc_start: 0.7025 (tp30) cc_final: 0.6681 (tp30) REVERT: g 453 ASP cc_start: 0.7584 (t0) cc_final: 0.7351 (t0) REVERT: g 460 MET cc_start: 0.8299 (mpp) cc_final: 0.7661 (mtp) REVERT: g 480 GLU cc_start: 0.7658 (mp0) cc_final: 0.7295 (mp0) REVERT: g 486 LYS cc_start: 0.8855 (tppp) cc_final: 0.8601 (tppp) REVERT: g 489 GLU cc_start: 0.7579 (mm-30) cc_final: 0.7220 (mm-30) REVERT: g 498 GLN cc_start: 0.8072 (pm20) cc_final: 0.7697 (pm20) REVERT: g 499 GLN cc_start: 0.8584 (pp30) cc_final: 0.8079 (pp30) REVERT: g 503 GLN cc_start: 0.7966 (tp-100) cc_final: 0.7613 (tm-30) REVERT: g 537 GLN cc_start: 0.7786 (mm-40) cc_final: 0.7534 (mm110) REVERT: g 561 GLU cc_start: 0.7098 (mp0) cc_final: 0.6868 (mp0) REVERT: h 59 LYS cc_start: 0.8905 (mmmm) cc_final: 0.8621 (mmmm) REVERT: h 61 THR cc_start: 0.8761 (m) cc_final: 0.8450 (p) REVERT: h 65 ASP cc_start: 0.8387 (p0) cc_final: 0.8063 (p0) REVERT: h 76 VAL cc_start: 0.8644 (t) cc_final: 0.8410 (m) REVERT: h 110 LYS cc_start: 0.8609 (ttmm) cc_final: 0.8406 (ttmm) REVERT: h 118 GLU cc_start: 0.7085 (mt-10) cc_final: 0.6859 (mp0) REVERT: h 156 GLU cc_start: 0.7877 (pp20) cc_final: 0.7608 (pm20) REVERT: h 166 MET cc_start: 0.8650 (mmm) cc_final: 0.8087 (mmm) REVERT: h 184 ASP cc_start: 0.7861 (m-30) cc_final: 0.7368 (m-30) REVERT: h 197 LYS cc_start: 0.8217 (mtpt) cc_final: 0.7829 (mtpt) REVERT: h 248 LEU cc_start: 0.6415 (OUTLIER) cc_final: 0.6199 (tt) REVERT: h 262 GLU cc_start: 0.7478 (mm-30) cc_final: 0.7061 (mm-30) REVERT: h 264 VAL cc_start: 0.9060 (t) cc_final: 0.8766 (p) REVERT: h 276 GLN cc_start: 0.8058 (tp40) cc_final: 0.7495 (tt0) REVERT: h 287 GLU cc_start: 0.7683 (mt-10) cc_final: 0.7466 (mt-10) REVERT: h 321 ASP cc_start: 0.7697 (p0) cc_final: 0.7404 (p0) REVERT: h 353 GLU cc_start: 0.7149 (tt0) cc_final: 0.6846 (tt0) REVERT: h 372 LYS cc_start: 0.8722 (mmtp) cc_final: 0.8476 (mmmm) REVERT: h 418 MET cc_start: 0.7421 (mmm) cc_final: 0.7196 (mmm) REVERT: h 447 GLU cc_start: 0.7752 (tt0) cc_final: 0.7256 (tt0) REVERT: h 469 ARG cc_start: 0.6260 (mtt-85) cc_final: 0.5846 (mtt-85) REVERT: h 494 LYS cc_start: 0.8381 (mmtm) cc_final: 0.7960 (mmtm) REVERT: p 66 GLU cc_start: 0.7696 (mt-10) cc_final: 0.7305 (mt-10) REVERT: p 80 LYS cc_start: 0.9006 (mtpt) cc_final: 0.8580 (mtpt) REVERT: p 92 GLU cc_start: 0.7982 (mt-10) cc_final: 0.7721 (mt-10) REVERT: p 95 LYS cc_start: 0.9010 (mttt) cc_final: 0.8746 (mttt) REVERT: p 136 VAL cc_start: 0.8037 (p) cc_final: 0.7804 (m) REVERT: p 154 SER cc_start: 0.9082 (t) cc_final: 0.8857 (p) REVERT: p 163 LYS cc_start: 0.8410 (mtpt) cc_final: 0.8186 (mtpt) REVERT: p 185 ASN cc_start: 0.8304 (m-40) cc_final: 0.8081 (m-40) REVERT: p 196 GLU cc_start: 0.7207 (mt-10) cc_final: 0.6983 (mt-10) REVERT: p 199 LYS cc_start: 0.8024 (tptt) cc_final: 0.7763 (tptt) REVERT: p 200 ASN cc_start: 0.8446 (t0) cc_final: 0.8040 (t0) REVERT: p 201 MET cc_start: 0.8163 (tmm) cc_final: 0.7734 (tmm) REVERT: p 212 SER cc_start: 0.9183 (t) cc_final: 0.8943 (m) REVERT: p 213 LYS cc_start: 0.8088 (mttt) cc_final: 0.7829 (mptt) REVERT: p 227 VAL cc_start: 0.8280 (t) cc_final: 0.7856 (p) REVERT: q 7 GLN cc_start: 0.8030 (tm-30) cc_final: 0.7795 (tm-30) REVERT: q 51 ARG cc_start: 0.8241 (mmt90) cc_final: 0.7950 (mmt90) REVERT: q 62 ILE cc_start: 0.8166 (mt) cc_final: 0.7934 (mt) REVERT: q 91 GLN cc_start: 0.8438 (tt0) cc_final: 0.8210 (tt0) REVERT: q 109 GLU cc_start: 0.7597 (tp30) cc_final: 0.7290 (tp30) REVERT: q 162 MET cc_start: 0.7862 (tpp) cc_final: 0.7500 (tpt) REVERT: q 179 SER cc_start: 0.8594 (m) cc_final: 0.8210 (t) REVERT: q 226 MET cc_start: 0.8182 (OUTLIER) cc_final: 0.7858 (ptp) REVERT: q 249 VAL cc_start: 0.8741 (t) cc_final: 0.8497 (m) REVERT: q 278 LYS cc_start: 0.8917 (mmtm) cc_final: 0.8653 (mptt) REVERT: q 285 ASP cc_start: 0.7510 (t0) cc_final: 0.7223 (t0) REVERT: q 293 ASP cc_start: 0.7420 (m-30) cc_final: 0.6900 (m-30) REVERT: q 297 GLU cc_start: 0.7398 (mm-30) cc_final: 0.6970 (tm-30) REVERT: q 307 GLU cc_start: 0.6886 (tp30) cc_final: 0.6560 (tp30) REVERT: q 325 SER cc_start: 0.8600 (m) cc_final: 0.8347 (p) REVERT: q 409 LYS cc_start: 0.8348 (tttp) cc_final: 0.8042 (tppt) REVERT: q 450 LYS cc_start: 0.8082 (mmmm) cc_final: 0.7874 (tppt) REVERT: q 473 GLU cc_start: 0.7912 (tp30) cc_final: 0.7673 (tp30) REVERT: q 475 LEU cc_start: 0.8659 (tt) cc_final: 0.8357 (tt) REVERT: q 514 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7684 (mt-10) REVERT: q 543 GLN cc_start: 0.8622 (mt0) cc_final: 0.8419 (tt0) REVERT: z 27 GLU cc_start: 0.7028 (mt-10) cc_final: 0.6787 (mt-10) REVERT: z 52 ASN cc_start: 0.8727 (m110) cc_final: 0.8363 (m110) REVERT: z 85 GLU cc_start: 0.7775 (mt-10) cc_final: 0.7451 (tt0) REVERT: z 100 GLU cc_start: 0.7653 (tp30) cc_final: 0.7356 (tp30) REVERT: z 120 ASP cc_start: 0.7857 (m-30) cc_final: 0.7611 (m-30) REVERT: z 134 ASP cc_start: 0.7310 (p0) cc_final: 0.6531 (p0) REVERT: z 135 GLU cc_start: 0.7609 (mm-30) cc_final: 0.7236 (mm-30) REVERT: z 193 MET cc_start: 0.7680 (mmp) cc_final: 0.7467 (mmp) REVERT: z 199 MET cc_start: 0.7551 (ptm) cc_final: 0.7303 (ptm) REVERT: z 210 ILE cc_start: 0.8446 (mt) cc_final: 0.8223 (mp) REVERT: z 211 LYS cc_start: 0.8785 (tppt) cc_final: 0.8410 (mmmm) REVERT: z 217 HIS cc_start: 0.7340 (OUTLIER) cc_final: 0.6417 (m90) REVERT: z 235 ILE cc_start: 0.5754 (mm) cc_final: 0.5076 (mp) REVERT: z 251 PHE cc_start: 0.8859 (m-10) cc_final: 0.8591 (m-80) REVERT: z 257 ASP cc_start: 0.8165 (t0) cc_final: 0.7842 (t0) REVERT: z 283 GLU cc_start: 0.7309 (tp30) cc_final: 0.7090 (tp30) REVERT: z 299 LYS cc_start: 0.8080 (mttt) cc_final: 0.7753 (mttm) REVERT: z 355 TYR cc_start: 0.8637 (p90) cc_final: 0.7928 (p90) REVERT: z 357 GLU cc_start: 0.7303 (mt-10) cc_final: 0.6797 (mt-10) REVERT: z 374 LYS cc_start: 0.8369 (mmtt) cc_final: 0.7991 (mmmt) REVERT: z 393 ASP cc_start: 0.7692 (m-30) cc_final: 0.7233 (m-30) REVERT: z 408 ASP cc_start: 0.8233 (p0) cc_final: 0.7922 (p0) REVERT: z 426 LEU cc_start: 0.8334 (mt) cc_final: 0.8130 (mt) REVERT: z 465 ASP cc_start: 0.7348 (t70) cc_final: 0.6903 (t0) REVERT: z 482 ASP cc_start: 0.8004 (p0) cc_final: 0.7251 (p0) REVERT: z 499 CYS cc_start: 0.7942 (p) cc_final: 0.7574 (p) REVERT: z 509 SER cc_start: 0.8748 (t) cc_final: 0.8538 (t) outliers start: 282 outliers final: 162 residues processed: 2481 average time/residue: 0.6921 time to fit residues: 2835.9968 Evaluate side-chains 2429 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 2246 time to evaluate : 6.080 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 217 LEU Chi-restraints excluded: chain A residue 252 GLN Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 108 LYS Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 359 CYS Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 190 ASP Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 228 ARG Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 242 SER Chi-restraints excluded: chain D residue 290 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 291 SER Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 353 HIS Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 457 GLU Chi-restraints excluded: chain G residue 9 ASN Chi-restraints excluded: chain G residue 125 LEU Chi-restraints excluded: chain G residue 183 ARG Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 283 MET Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 590 VAL Chi-restraints excluded: chain H residue 121 SER Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 147 ILE Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 324 ASN Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain P residue 98 GLU Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 151 THR Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 274 LEU Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 310 LEU Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 380 ARG 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 19 LEU Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 248 ASN Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 5 PHE Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 189 THR Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 277 GLU Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 362 VAL Chi-restraints excluded: chain a residue 399 GLU Chi-restraints excluded: chain a residue 413 LEU Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 535 CYS Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain b residue 34 LYS Chi-restraints excluded: chain b residue 54 CYS Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 252 VAL Chi-restraints excluded: chain b residue 254 SER Chi-restraints excluded: chain b residue 257 LYS Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 334 LYS Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 398 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 35 ILE Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 311 MET Chi-restraints excluded: chain d residue 348 ASP Chi-restraints excluded: chain d residue 404 LEU Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 47 LYS Chi-restraints excluded: chain e residue 180 LEU Chi-restraints excluded: chain e residue 273 THR Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 361 ARG Chi-restraints excluded: chain e residue 374 LEU Chi-restraints excluded: chain e residue 414 MET Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 435 LYS Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 489 LEU Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 154 LEU Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 243 VAL Chi-restraints excluded: chain g residue 259 THR Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain g residue 440 MET Chi-restraints excluded: chain g residue 448 ILE Chi-restraints excluded: chain g residue 449 LEU Chi-restraints excluded: chain g residue 462 VAL Chi-restraints excluded: chain h residue 7 THR Chi-restraints excluded: chain h residue 55 THR Chi-restraints excluded: chain h residue 210 GLU Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 229 PHE Chi-restraints excluded: chain h residue 230 GLU Chi-restraints excluded: chain h residue 248 LEU Chi-restraints excluded: chain h residue 348 THR Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 142 LEU Chi-restraints excluded: chain p residue 189 LEU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 224 VAL Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 226 MET Chi-restraints excluded: chain q residue 259 THR Chi-restraints excluded: chain q residue 260 GLU Chi-restraints excluded: chain q residue 327 PHE 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 390 THR Chi-restraints excluded: chain q residue 436 LYS Chi-restraints excluded: chain q residue 472 ASN Chi-restraints excluded: chain q residue 533 GLU Chi-restraints excluded: chain z residue 19 LEU Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 217 HIS Chi-restraints excluded: chain z residue 328 LEU Chi-restraints excluded: chain z residue 467 LEU Chi-restraints excluded: chain z residue 474 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 881 random chunks: chunk 791 optimal weight: 8.9990 chunk 602 optimal weight: 6.9990 chunk 415 optimal weight: 2.9990 chunk 88 optimal weight: 9.9990 chunk 382 optimal weight: 0.0870 chunk 538 optimal weight: 0.0010 chunk 804 optimal weight: 9.9990 chunk 851 optimal weight: 0.9990 chunk 420 optimal weight: 0.9990 chunk 762 optimal weight: 0.9990 chunk 229 optimal weight: 4.9990 overall best weight: 0.6170 ------------------------------------------------------------------------------- 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 252 GLN ** B 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 461 ASN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 299 GLN G 72 HIS G 465 ASN G 530 GLN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 141 HIS ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 283 GLN Q 446 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 324 ASN Z 338 ASN ** Z 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 88 GLN a 231 GLN a 485 GLN b 194 GLN b 375 GLN e 132 GLN e 333 HIS e 466 GLN g 62 HIS g 530 GLN g 535 HIS h 245 ASN q 283 GLN q 472 ASN z 106 HIS z 329 GLN ** z 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7585 moved from start: 0.4889 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.057 69414 Z= 0.163 Angle : 0.576 9.563 93671 Z= 0.278 Chirality : 0.041 0.204 11131 Planarity : 0.003 0.062 12004 Dihedral : 5.827 136.499 9586 Min Nonbonded Distance : 1.827 Molprobity Statistics. All-atom Clashscore : 8.70 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.44 % Favored : 96.52 % Rotamer: Outliers : 3.82 % Allowed : 19.62 % Favored : 76.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.41 (0.09), residues: 8830 helix: 0.65 (0.08), residues: 4212 sheet: -0.68 (0.16), residues: 938 loop : -1.19 (0.10), residues: 3680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP H 478 HIS 0.005 0.001 HIS E 197 PHE 0.017 0.001 PHE e 531 TYR 0.024 0.001 TYR p 107 ARG 0.013 0.001 ARG Z 535 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2577 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 2289 time to evaluate : 6.192 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 81 LYS cc_start: 0.8028 (mmtp) cc_final: 0.7791 (mttm) REVERT: A 88 GLN cc_start: 0.7966 (mt0) cc_final: 0.7590 (mp10) REVERT: A 119 LYS cc_start: 0.8444 (mmmm) cc_final: 0.8126 (mmmm) REVERT: A 130 ARG cc_start: 0.7898 (mtt90) cc_final: 0.7551 (mtt180) REVERT: A 134 ARG cc_start: 0.7979 (ttp80) cc_final: 0.7595 (ttp80) REVERT: A 211 LYS cc_start: 0.7948 (mtmm) cc_final: 0.7515 (mtmt) REVERT: A 222 TYR cc_start: 0.8184 (t80) cc_final: 0.7606 (t80) REVERT: A 275 LYS cc_start: 0.8381 (mttm) cc_final: 0.8087 (mtmm) REVERT: A 280 ILE cc_start: 0.8779 (tt) cc_final: 0.8494 (tp) REVERT: A 311 VAL cc_start: 0.8858 (t) cc_final: 0.8585 (m) REVERT: A 322 LYS cc_start: 0.7806 (mtmm) cc_final: 0.7487 (mtmm) REVERT: A 324 GLU cc_start: 0.7534 (tm-30) cc_final: 0.7311 (tm-30) REVERT: A 325 ASP cc_start: 0.7386 (p0) cc_final: 0.6905 (p0) REVERT: A 351 GLU cc_start: 0.7563 (mm-30) cc_final: 0.7249 (mm-30) REVERT: A 404 ASP cc_start: 0.7509 (m-30) cc_final: 0.7259 (t0) REVERT: A 410 LYS cc_start: 0.7047 (ttmt) cc_final: 0.6699 (tttm) REVERT: A 445 GLN cc_start: 0.8114 (tm-30) cc_final: 0.7815 (tp40) REVERT: A 450 GLU cc_start: 0.7522 (mm-30) cc_final: 0.7183 (mm-30) REVERT: A 476 LYS cc_start: 0.8574 (mttt) cc_final: 0.8346 (mmmm) REVERT: A 495 ARG cc_start: 0.8441 (mmm-85) cc_final: 0.8230 (mmm-85) REVERT: A 506 ARG cc_start: 0.8095 (mtm110) cc_final: 0.7436 (mtm110) REVERT: A 508 LYS cc_start: 0.8279 (ptpp) cc_final: 0.7691 (ptpp) REVERT: A 519 GLU cc_start: 0.7024 (mt-10) cc_final: 0.6501 (mt-10) REVERT: A 542 ASP cc_start: 0.7881 (t0) cc_final: 0.7590 (t0) REVERT: A 544 MET cc_start: 0.7520 (tpt) cc_final: 0.7034 (tpp) REVERT: B 31 ASP cc_start: 0.7334 (m-30) cc_final: 0.6897 (m-30) REVERT: B 47 GLN cc_start: 0.7545 (tp-100) cc_final: 0.7295 (tp-100) REVERT: B 59 ASP cc_start: 0.7629 (m-30) cc_final: 0.7182 (m-30) REVERT: B 82 LYS cc_start: 0.8179 (ttpp) cc_final: 0.7818 (ttpp) REVERT: B 86 ASP cc_start: 0.7441 (m-30) cc_final: 0.7062 (m-30) REVERT: B 101 GLU cc_start: 0.7548 (tp30) cc_final: 0.7244 (tp30) REVERT: B 107 GLU cc_start: 0.7826 (tt0) cc_final: 0.7544 (tt0) REVERT: B 111 ASP cc_start: 0.7961 (t0) cc_final: 0.7725 (t0) REVERT: B 151 GLU cc_start: 0.7676 (mm-30) cc_final: 0.7203 (mm-30) REVERT: B 202 LYS cc_start: 0.8566 (ttmm) cc_final: 0.7920 (ttmm) REVERT: B 205 ASP cc_start: 0.7902 (m-30) cc_final: 0.7479 (m-30) REVERT: B 210 GLU cc_start: 0.7666 (mp0) cc_final: 0.6646 (mp0) REVERT: B 224 LYS cc_start: 0.8456 (mmtm) cc_final: 0.8048 (mmmm) REVERT: B 231 ILE cc_start: 0.8767 (mp) cc_final: 0.8505 (mm) REVERT: B 249 LYS cc_start: 0.7955 (mttt) cc_final: 0.7717 (mmtm) REVERT: B 324 GLU cc_start: 0.6990 (tt0) cc_final: 0.6620 (tt0) REVERT: B 326 VAL cc_start: 0.7652 (m) cc_final: 0.7436 (p) REVERT: B 363 GLU cc_start: 0.7381 (mt-10) cc_final: 0.7062 (mt-10) REVERT: B 379 GLU cc_start: 0.7388 (tp30) cc_final: 0.6624 (tp30) REVERT: B 396 LYS cc_start: 0.8438 (ptmt) cc_final: 0.8217 (mtmm) REVERT: B 408 GLU cc_start: 0.7537 (mp0) cc_final: 0.7278 (mp0) REVERT: B 473 ASP cc_start: 0.7941 (t0) cc_final: 0.7326 (t0) REVERT: D 13 ASN cc_start: 0.6894 (t0) cc_final: 0.6281 (t0) REVERT: D 44 MET cc_start: 0.8482 (mmm) cc_final: 0.8120 (mmm) REVERT: D 125 GLN cc_start: 0.8488 (mm110) cc_final: 0.8062 (mm-40) REVERT: D 129 LYS cc_start: 0.8176 (ttmm) cc_final: 0.7826 (mtpp) REVERT: D 184 GLU cc_start: 0.6672 (mp0) cc_final: 0.6416 (mp0) REVERT: D 193 ASP cc_start: 0.8143 (t0) cc_final: 0.7891 (t70) REVERT: D 205 ASP cc_start: 0.7945 (t70) cc_final: 0.7606 (t0) REVERT: D 206 ASP cc_start: 0.7603 (m-30) cc_final: 0.7120 (m-30) REVERT: D 317 GLU cc_start: 0.7470 (OUTLIER) cc_final: 0.6961 (tm-30) REVERT: D 331 LYS cc_start: 0.8943 (mmtp) cc_final: 0.8635 (mppt) REVERT: D 391 GLU cc_start: 0.7443 (OUTLIER) cc_final: 0.7190 (tt0) REVERT: D 427 LYS cc_start: 0.8954 (tttt) cc_final: 0.8559 (ttpt) REVERT: D 470 ARG cc_start: 0.7463 (mpt-90) cc_final: 0.7184 (mtt90) REVERT: D 486 ARG cc_start: 0.7158 (ttm110) cc_final: 0.6484 (ttm110) REVERT: D 489 THR cc_start: 0.8860 (m) cc_final: 0.8588 (p) REVERT: D 490 THR cc_start: 0.8768 (t) cc_final: 0.8107 (p) REVERT: D 495 GLU cc_start: 0.7750 (mm-30) cc_final: 0.7457 (mm-30) REVERT: E 33 LYS cc_start: 0.8662 (tttm) cc_final: 0.8150 (ttmm) REVERT: E 80 GLU cc_start: 0.7575 (tt0) cc_final: 0.7358 (tt0) REVERT: E 102 LYS cc_start: 0.8027 (mttt) cc_final: 0.7826 (mtmt) REVERT: E 113 ASP cc_start: 0.7837 (p0) cc_final: 0.7411 (p0) REVERT: E 131 ASP cc_start: 0.7704 (m-30) cc_final: 0.7065 (m-30) REVERT: E 151 ASP cc_start: 0.7119 (m-30) cc_final: 0.6657 (m-30) REVERT: E 155 LYS cc_start: 0.8024 (mtmt) cc_final: 0.7569 (mtmm) REVERT: E 162 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7769 (mt-10) REVERT: E 163 GLU cc_start: 0.7731 (mt-10) cc_final: 0.7398 (mt-10) REVERT: E 206 GLU cc_start: 0.7133 (mm-30) cc_final: 0.6839 (mm-30) REVERT: E 282 LYS cc_start: 0.8802 (tptt) cc_final: 0.8475 (mmmm) REVERT: E 286 LYS cc_start: 0.8320 (mtmt) cc_final: 0.8002 (mtpp) REVERT: E 288 ASP cc_start: 0.7792 (m-30) cc_final: 0.7535 (m-30) REVERT: E 308 GLU cc_start: 0.7649 (tt0) cc_final: 0.7381 (tt0) REVERT: E 379 ARG cc_start: 0.8330 (ptt-90) cc_final: 0.7921 (ptt-90) REVERT: E 393 LEU cc_start: 0.7800 (OUTLIER) cc_final: 0.7523 (tp) REVERT: E 396 GLU cc_start: 0.6467 (mt-10) cc_final: 0.5960 (mt-10) REVERT: E 418 GLU cc_start: 0.7169 (tp30) cc_final: 0.6749 (tp30) REVERT: E 466 GLN cc_start: 0.8326 (tt0) cc_final: 0.7761 (tt0) REVERT: E 504 LYS cc_start: 0.8320 (tttt) cc_final: 0.8091 (ttpp) REVERT: E 524 GLU cc_start: 0.7265 (mp0) cc_final: 0.6749 (mp0) REVERT: G 56 VAL cc_start: 0.8180 (t) cc_final: 0.7716 (p) REVERT: G 66 ARG cc_start: 0.8460 (ttm-80) cc_final: 0.8106 (ttp80) REVERT: G 67 GLU cc_start: 0.7809 (mm-30) cc_final: 0.7069 (mm-30) REVERT: G 69 ASP cc_start: 0.7536 (t0) cc_final: 0.6607 (p0) REVERT: G 78 MET cc_start: 0.8217 (tpp) cc_final: 0.7973 (tpp) REVERT: G 80 GLU cc_start: 0.7815 (mm-30) cc_final: 0.7408 (mm-30) REVERT: G 86 ASP cc_start: 0.8297 (t0) cc_final: 0.7676 (t0) REVERT: G 87 GLU cc_start: 0.7346 (mp0) cc_final: 0.6931 (mp0) REVERT: G 151 MET cc_start: 0.8335 (tpp) cc_final: 0.7859 (mmm) REVERT: G 153 LYS cc_start: 0.8238 (ptpp) cc_final: 0.7773 (ptpp) REVERT: G 173 GLU cc_start: 0.7672 (tp30) cc_final: 0.6453 (tp30) REVERT: G 177 ASP cc_start: 0.7986 (m-30) cc_final: 0.6353 (m-30) REVERT: G 205 ARG cc_start: 0.7544 (tpm170) cc_final: 0.7299 (mmm160) REVERT: G 247 ASP cc_start: 0.7883 (t0) cc_final: 0.7570 (t0) REVERT: G 253 LYS cc_start: 0.8549 (mttp) cc_final: 0.8328 (mttp) REVERT: G 298 GLU cc_start: 0.7516 (tt0) cc_final: 0.7115 (tt0) REVERT: G 299 LYS cc_start: 0.8136 (mmtm) cc_final: 0.7705 (mmtp) REVERT: G 316 VAL cc_start: 0.8149 (t) cc_final: 0.7808 (m) REVERT: G 322 LYS cc_start: 0.7898 (ptmm) cc_final: 0.7539 (ptpp) REVERT: G 330 ARG cc_start: 0.8082 (mmt90) cc_final: 0.7666 (mmm-85) REVERT: G 358 GLU cc_start: 0.7247 (mt-10) cc_final: 0.7009 (mt-10) REVERT: G 481 MET cc_start: 0.8239 (tpp) cc_final: 0.7855 (tpt) REVERT: G 486 LYS cc_start: 0.8493 (tppp) cc_final: 0.8291 (tppp) REVERT: G 493 GLN cc_start: 0.7898 (pp30) cc_final: 0.7522 (pp30) REVERT: G 509 MET cc_start: 0.8430 (mmt) cc_final: 0.7751 (mmt) REVERT: G 518 GLN cc_start: 0.8436 (mt0) cc_final: 0.8170 (mt0) REVERT: G 523 ASP cc_start: 0.7593 (t0) cc_final: 0.7357 (p0) REVERT: G 547 ASP cc_start: 0.8085 (m-30) cc_final: 0.7849 (m-30) REVERT: G 561 GLU cc_start: 0.7275 (mt-10) cc_final: 0.6997 (mt-10) REVERT: G 575 GLU cc_start: 0.7608 (mm-30) cc_final: 0.7247 (mm-30) REVERT: G 578 CYS cc_start: 0.8102 (m) cc_final: 0.7533 (m) REVERT: H 13 LEU cc_start: 0.8482 (mt) cc_final: 0.8241 (mt) REVERT: H 63 SER cc_start: 0.8085 (t) cc_final: 0.7568 (m) REVERT: H 65 ASP cc_start: 0.7133 (t0) cc_final: 0.6794 (t70) REVERT: H 111 GLU cc_start: 0.8072 (tp30) cc_final: 0.7707 (mm-30) REVERT: H 131 LYS cc_start: 0.8189 (tptt) cc_final: 0.7837 (tptp) REVERT: H 143 LEU cc_start: 0.8373 (OUTLIER) cc_final: 0.8073 (mp) REVERT: H 159 GLU cc_start: 0.3695 (mp0) cc_final: 0.1119 (mt-10) REVERT: H 179 VAL cc_start: 0.8654 (t) cc_final: 0.8396 (p) REVERT: H 183 VAL cc_start: 0.7557 (t) cc_final: 0.7276 (p) REVERT: H 221 LYS cc_start: 0.7773 (mtpt) cc_final: 0.7488 (mtpp) REVERT: H 247 GLU cc_start: 0.7517 (tt0) cc_final: 0.7174 (tt0) REVERT: H 258 GLU cc_start: 0.5390 (tm-30) cc_final: 0.5179 (tm-30) REVERT: H 262 GLU cc_start: 0.7077 (tp30) cc_final: 0.6857 (tp30) REVERT: H 324 ASN cc_start: 0.8467 (OUTLIER) cc_final: 0.8208 (t0) REVERT: H 342 LYS cc_start: 0.8285 (mmtt) cc_final: 0.7958 (mmtt) REVERT: H 372 LYS cc_start: 0.8309 (mmmm) cc_final: 0.7533 (mmmm) REVERT: H 395 ASP cc_start: 0.7076 (m-30) cc_final: 0.6797 (m-30) REVERT: H 402 ARG cc_start: 0.7082 (ptp-110) cc_final: 0.6782 (mtt-85) REVERT: H 407 LYS cc_start: 0.8619 (mptt) cc_final: 0.8209 (mmtm) REVERT: H 440 ASN cc_start: 0.7736 (m-40) cc_final: 0.7432 (m110) REVERT: H 463 GLU cc_start: 0.7454 (tt0) cc_final: 0.7207 (tt0) REVERT: H 468 LEU cc_start: 0.7975 (OUTLIER) cc_final: 0.7766 (mt) REVERT: H 490 ASP cc_start: 0.8026 (t0) cc_final: 0.7612 (t0) REVERT: H 494 LYS cc_start: 0.8165 (mptt) cc_final: 0.7953 (mmtm) REVERT: P 80 LYS cc_start: 0.8577 (mtpt) cc_final: 0.7896 (mtpt) REVERT: P 106 GLU cc_start: 0.8007 (mt-10) cc_final: 0.7676 (mt-10) REVERT: P 110 GLU cc_start: 0.7691 (mm-30) cc_final: 0.7249 (mm-30) REVERT: P 155 HIS cc_start: 0.8353 (t70) cc_final: 0.8066 (t70) REVERT: P 183 GLU cc_start: 0.7590 (mt-10) cc_final: 0.7367 (mt-10) REVERT: P 193 TYR cc_start: 0.8295 (t80) cc_final: 0.8065 (t80) REVERT: P 199 LYS cc_start: 0.8306 (tptt) cc_final: 0.8007 (tptt) REVERT: P 220 PHE cc_start: 0.9282 (t80) cc_final: 0.9046 (t80) REVERT: P 229 GLU cc_start: 0.7833 (mt-10) cc_final: 0.7583 (mt-10) REVERT: Q 37 GLU cc_start: 0.8035 (tp30) cc_final: 0.7736 (tp30) REVERT: Q 67 ASP cc_start: 0.7260 (t0) cc_final: 0.6987 (t0) REVERT: Q 136 LYS cc_start: 0.8217 (OUTLIER) cc_final: 0.7829 (mtpp) REVERT: Q 169 SER cc_start: 0.8950 (m) cc_final: 0.8530 (p) REVERT: Q 170 LYS cc_start: 0.8193 (mmtp) cc_final: 0.7845 (mmtt) REVERT: Q 171 LYS cc_start: 0.8617 (tptt) cc_final: 0.8272 (tptt) REVERT: Q 180 GLU cc_start: 0.7990 (mm-30) cc_final: 0.7656 (mm-30) REVERT: Q 184 GLU cc_start: 0.7943 (tp30) cc_final: 0.7431 (tp30) REVERT: Q 189 VAL cc_start: 0.9139 (m) cc_final: 0.8936 (p) REVERT: Q 242 ASP cc_start: 0.5115 (m-30) cc_final: 0.4909 (t0) REVERT: Q 255 ASP cc_start: 0.7371 (m-30) cc_final: 0.6982 (m-30) REVERT: Q 274 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8900 (mt) REVERT: Q 278 LYS cc_start: 0.8972 (mttt) cc_final: 0.8653 (mtmm) REVERT: Q 281 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7568 (mt-10) REVERT: Q 290 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7321 (mt-10) REVERT: Q 297 GLU cc_start: 0.7286 (mm-30) cc_final: 0.6725 (tm-30) REVERT: Q 325 SER cc_start: 0.7006 (OUTLIER) cc_final: 0.6528 (t) REVERT: Q 457 GLU cc_start: 0.7526 (mt-10) cc_final: 0.7257 (tt0) REVERT: Q 465 GLU cc_start: 0.7663 (tm-30) cc_final: 0.7175 (tm-30) REVERT: Q 470 ASP cc_start: 0.6471 (t0) cc_final: 0.4937 (t0) REVERT: Q 473 GLU cc_start: 0.7375 (mp0) cc_final: 0.6127 (mp0) REVERT: Q 479 TYR cc_start: 0.8228 (m-80) cc_final: 0.7748 (m-80) REVERT: Q 497 LYS cc_start: 0.8955 (mmtp) cc_final: 0.8709 (mptt) REVERT: Q 507 GLU cc_start: 0.7122 (OUTLIER) cc_final: 0.6703 (tm-30) REVERT: Q 515 GLU cc_start: 0.8367 (mm-30) cc_final: 0.8045 (mm-30) REVERT: Z 11 GLU cc_start: 0.6342 (mp0) cc_final: 0.5803 (mp0) REVERT: Z 16 ASP cc_start: 0.6782 (m-30) cc_final: 0.6339 (m-30) REVERT: Z 20 LYS cc_start: 0.7860 (mmtt) cc_final: 0.7307 (pttp) REVERT: Z 48 ASP cc_start: 0.7942 (m-30) cc_final: 0.7589 (p0) REVERT: Z 67 GLN cc_start: 0.8125 (mp10) cc_final: 0.7761 (mp10) REVERT: Z 69 GLN cc_start: 0.7561 (mt0) cc_final: 0.7254 (mt0) REVERT: Z 100 GLU cc_start: 0.7352 (tp30) cc_final: 0.7044 (tp30) REVERT: Z 123 GLU cc_start: 0.7269 (mm-30) cc_final: 0.6806 (mm-30) REVERT: Z 137 LYS cc_start: 0.7896 (pttt) cc_final: 0.7489 (ptpp) REVERT: Z 146 ASP cc_start: 0.7569 (p0) cc_final: 0.7166 (p0) REVERT: Z 148 GLU cc_start: 0.6765 (tp30) cc_final: 0.6357 (tp30) REVERT: Z 166 LEU cc_start: 0.8700 (tp) cc_final: 0.8416 (tt) REVERT: Z 173 ILE cc_start: 0.8590 (mm) cc_final: 0.8374 (mt) REVERT: Z 188 ASN cc_start: 0.8776 (t0) cc_final: 0.8545 (t0) REVERT: Z 243 GLU cc_start: 0.7475 (tp30) cc_final: 0.7269 (tp30) REVERT: Z 268 LYS cc_start: 0.7514 (ttmm) cc_final: 0.7279 (ttmm) REVERT: Z 275 LYS cc_start: 0.7840 (mttt) cc_final: 0.7444 (ttmm) REVERT: Z 283 GLU cc_start: 0.7115 (mm-30) cc_final: 0.6840 (mm-30) REVERT: Z 299 LYS cc_start: 0.7764 (mttm) cc_final: 0.7439 (mttp) REVERT: Z 321 LYS cc_start: 0.8698 (OUTLIER) cc_final: 0.8304 (mtmm) REVERT: Z 341 GLU cc_start: 0.7401 (tp30) cc_final: 0.6793 (tp30) REVERT: Z 351 SER cc_start: 0.9037 (t) cc_final: 0.8814 (m) REVERT: Z 357 GLU cc_start: 0.6892 (tm-30) cc_final: 0.6599 (tm-30) REVERT: Z 396 ARG cc_start: 0.6969 (mmm160) cc_final: 0.5766 (tpt170) REVERT: Z 400 ARG cc_start: 0.7092 (mmt-90) cc_final: 0.6453 (mmt-90) REVERT: Z 412 ILE cc_start: 0.8544 (mm) cc_final: 0.8305 (mt) REVERT: Z 431 MET cc_start: 0.7767 (mmm) cc_final: 0.6820 (mmm) REVERT: Z 437 LYS cc_start: 0.7814 (mttt) cc_final: 0.7508 (mptt) REVERT: Z 445 GLU cc_start: 0.7324 (tp30) cc_final: 0.7091 (tp30) REVERT: Z 460 LYS cc_start: 0.8722 (mttt) cc_final: 0.8483 (ttpt) REVERT: Z 465 ASP cc_start: 0.7690 (t0) cc_final: 0.7186 (t0) REVERT: Z 468 ASP cc_start: 0.7674 (m-30) cc_final: 0.6903 (m-30) REVERT: Z 474 GLU cc_start: 0.7473 (mm-30) cc_final: 0.6462 (mm-30) REVERT: Z 476 GLU cc_start: 0.6916 (tp30) cc_final: 0.6201 (tp30) REVERT: Z 478 ASP cc_start: 0.7489 (m-30) cc_final: 0.7078 (m-30) REVERT: Z 508 ASP cc_start: 0.7841 (t0) cc_final: 0.7608 (t0) REVERT: Z 535 ARG cc_start: 0.7826 (ttp80) cc_final: 0.7256 (ttp-110) REVERT: a 76 GLN cc_start: 0.7824 (mm-40) cc_final: 0.7496 (mm-40) REVERT: a 88 GLN cc_start: 0.7989 (mt0) cc_final: 0.7749 (mm-40) REVERT: a 93 GLU cc_start: 0.6477 (OUTLIER) cc_final: 0.6087 (mp0) REVERT: a 107 GLU cc_start: 0.7559 (tp30) cc_final: 0.7051 (tp30) REVERT: a 130 ARG cc_start: 0.7587 (ttm-80) cc_final: 0.7244 (ttm170) REVERT: a 135 GLU cc_start: 0.7452 (mm-30) cc_final: 0.6717 (mm-30) REVERT: a 139 PHE cc_start: 0.8477 (t80) cc_final: 0.8115 (t80) REVERT: a 143 VAL cc_start: 0.6257 (OUTLIER) cc_final: 0.5991 (p) REVERT: a 197 LYS cc_start: 0.8327 (mmmt) cc_final: 0.7985 (mmmm) REVERT: a 252 GLN cc_start: 0.8236 (pt0) cc_final: 0.8009 (pt0) REVERT: a 266 ASP cc_start: 0.7326 (t0) cc_final: 0.6915 (t0) REVERT: a 272 GLN cc_start: 0.7993 (mm-40) cc_final: 0.7656 (mm-40) REVERT: a 275 LYS cc_start: 0.8219 (mmmm) cc_final: 0.7992 (mtpp) REVERT: a 298 THR cc_start: 0.8438 (m) cc_final: 0.7836 (t) REVERT: a 314 LYS cc_start: 0.8861 (mmtp) cc_final: 0.8643 (mmmm) REVERT: a 351 GLU cc_start: 0.7561 (mt-10) cc_final: 0.7291 (mt-10) REVERT: a 360 GLU cc_start: 0.6905 (tt0) cc_final: 0.6407 (tt0) REVERT: a 375 LYS cc_start: 0.7633 (OUTLIER) cc_final: 0.7309 (mtmm) REVERT: a 379 LYS cc_start: 0.8691 (OUTLIER) cc_final: 0.8436 (tttp) REVERT: a 380 HIS cc_start: 0.7823 (m-70) cc_final: 0.7459 (m-70) REVERT: a 412 THR cc_start: 0.8724 (OUTLIER) cc_final: 0.8481 (t) REVERT: a 503 ASP cc_start: 0.7423 (t0) cc_final: 0.6949 (t0) REVERT: a 512 GLU cc_start: 0.5956 (mp0) cc_final: 0.5455 (mp0) REVERT: a 522 ILE cc_start: 0.7729 (tt) cc_final: 0.7410 (tp) REVERT: b 43 ASP cc_start: 0.7090 (t0) cc_final: 0.6814 (t0) REVERT: b 85 ASP cc_start: 0.8257 (t70) cc_final: 0.7954 (t0) REVERT: b 101 GLU cc_start: 0.7348 (mm-30) cc_final: 0.7020 (mm-30) REVERT: b 105 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7219 (mm-30) REVERT: b 108 LYS cc_start: 0.8668 (mtmm) cc_final: 0.8039 (mtmm) REVERT: b 112 GLN cc_start: 0.7535 (tp-100) cc_final: 0.7052 (tp-100) REVERT: b 113 SER cc_start: 0.9162 (t) cc_final: 0.8490 (p) REVERT: b 114 LYS cc_start: 0.9122 (ttmm) cc_final: 0.8818 (ttmm) REVERT: b 115 ILE cc_start: 0.9160 (OUTLIER) cc_final: 0.8842 (pt) REVERT: b 145 ASP cc_start: 0.7053 (m-30) cc_final: 0.6829 (p0) REVERT: b 205 ASP cc_start: 0.7952 (t0) cc_final: 0.7685 (t0) REVERT: b 210 GLU cc_start: 0.6220 (tm-30) cc_final: 0.5296 (tm-30) REVERT: b 217 LYS cc_start: 0.8766 (ptmt) cc_final: 0.8506 (ptmm) REVERT: b 249 LYS cc_start: 0.6325 (mmmt) cc_final: 0.5732 (mmmt) REVERT: b 286 ASN cc_start: 0.7856 (t0) cc_final: 0.7348 (t0) REVERT: b 295 GLU cc_start: 0.7916 (tp30) cc_final: 0.7572 (tp30) REVERT: b 296 GLN cc_start: 0.8366 (tm-30) cc_final: 0.8060 (tm-30) REVERT: b 315 GLU cc_start: 0.7525 (tp30) cc_final: 0.7217 (tp30) REVERT: b 351 GLN cc_start: 0.6785 (tp40) cc_final: 0.6339 (tp40) REVERT: b 375 GLN cc_start: 0.7190 (mm-40) cc_final: 0.6829 (mm-40) REVERT: b 396 LYS cc_start: 0.8741 (ptmm) cc_final: 0.8432 (ptpp) REVERT: b 411 MET cc_start: 0.8639 (mtp) cc_final: 0.8283 (mtp) REVERT: b 418 GLU cc_start: 0.6531 (mm-30) cc_final: 0.6112 (mm-30) REVERT: b 495 ARG cc_start: 0.8454 (ttm-80) cc_final: 0.8177 (ttm-80) REVERT: b 513 ASN cc_start: 0.8004 (m-40) cc_final: 0.7380 (m-40) REVERT: d 33 ASP cc_start: 0.7536 (m-30) cc_final: 0.7318 (m-30) REVERT: d 45 ASP cc_start: 0.6706 (t0) cc_final: 0.6284 (t0) REVERT: d 47 MET cc_start: 0.7885 (ttm) cc_final: 0.7615 (ptm) REVERT: d 165 GLN cc_start: 0.8014 (pm20) cc_final: 0.7604 (pm20) REVERT: d 166 TYR cc_start: 0.8460 (m-80) cc_final: 0.8140 (m-80) REVERT: d 199 LYS cc_start: 0.8235 (mmmt) cc_final: 0.8026 (mmmm) REVERT: d 200 VAL cc_start: 0.8446 (t) cc_final: 0.8211 (p) REVERT: d 231 LYS cc_start: 0.8861 (ttmm) cc_final: 0.8155 (mtmm) REVERT: d 234 ILE cc_start: 0.9201 (mp) cc_final: 0.8771 (mt) REVERT: d 265 LYS cc_start: 0.7633 (mmmm) cc_final: 0.7263 (mmmt) REVERT: d 290 LYS cc_start: 0.8461 (mtpp) cc_final: 0.8095 (mmmm) REVERT: d 322 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7576 (mm-30) REVERT: d 326 LYS cc_start: 0.8987 (ttpp) cc_final: 0.8248 (tppt) REVERT: d 335 ASP cc_start: 0.7198 (t0) cc_final: 0.6785 (p0) REVERT: d 389 GLU cc_start: 0.7265 (tp30) cc_final: 0.6963 (tp30) REVERT: d 404 LEU cc_start: 0.8457 (tp) cc_final: 0.8166 (tt) REVERT: d 420 GLU cc_start: 0.7521 (mm-30) cc_final: 0.7299 (mm-30) REVERT: d 442 GLU cc_start: 0.7819 (mm-30) cc_final: 0.7509 (mm-30) REVERT: d 461 ASN cc_start: 0.8042 (t0) cc_final: 0.7534 (t0) REVERT: d 468 GLU cc_start: 0.7814 (mt-10) cc_final: 0.7571 (mt-10) REVERT: d 472 LYS cc_start: 0.7669 (mtpt) cc_final: 0.7398 (mtpp) REVERT: d 496 HIS cc_start: 0.8885 (m-70) cc_final: 0.8539 (m-70) REVERT: d 497 ILE cc_start: 0.8676 (mp) cc_final: 0.8284 (mt) REVERT: e 33 LYS cc_start: 0.8333 (OUTLIER) cc_final: 0.8117 (ptpp) REVERT: e 34 ASP cc_start: 0.6454 (t0) cc_final: 0.6221 (t0) REVERT: e 39 LYS cc_start: 0.8527 (mttt) cc_final: 0.8078 (mttt) REVERT: e 94 MET cc_start: 0.5119 (ttm) cc_final: 0.4891 (ttm) REVERT: e 108 SER cc_start: 0.8482 (OUTLIER) cc_final: 0.8257 (m) REVERT: e 112 ASP cc_start: 0.7942 (t70) cc_final: 0.7681 (t0) REVERT: e 152 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7865 (mm-30) REVERT: e 177 ARG cc_start: 0.7329 (mmm-85) cc_final: 0.7015 (mmm-85) REVERT: e 185 LYS cc_start: 0.8223 (mttt) cc_final: 0.7900 (mmmm) REVERT: e 202 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7330 (mm-30) REVERT: e 206 GLU cc_start: 0.7266 (mm-30) cc_final: 0.6689 (mm-30) REVERT: e 223 LEU cc_start: 0.8245 (mm) cc_final: 0.7847 (mm) REVERT: e 230 VAL cc_start: 0.8565 (t) cc_final: 0.8336 (p) REVERT: e 236 ASP cc_start: 0.6945 (m-30) cc_final: 0.6621 (m-30) REVERT: e 297 LYS cc_start: 0.8392 (ttmm) cc_final: 0.8121 (ttmm) REVERT: e 312 ASP cc_start: 0.7831 (OUTLIER) cc_final: 0.7107 (t0) REVERT: e 339 ASP cc_start: 0.7666 (t0) cc_final: 0.7318 (t0) REVERT: e 352 GLU cc_start: 0.7783 (tp30) cc_final: 0.7329 (tp30) REVERT: e 389 LYS cc_start: 0.8350 (ptpp) cc_final: 0.7977 (ptpp) REVERT: e 457 GLU cc_start: 0.7336 (mm-30) cc_final: 0.7100 (mm-30) REVERT: e 503 LEU cc_start: 0.7830 (OUTLIER) cc_final: 0.7330 (mm) REVERT: e 544 LEU cc_start: 0.8259 (tp) cc_final: 0.8015 (tp) REVERT: e 547 MET cc_start: 0.7504 (ttp) cc_final: 0.7250 (ttp) REVERT: e 552 ASP cc_start: 0.7621 (t0) cc_final: 0.7364 (t70) REVERT: g 5 VAL cc_start: 0.7834 (OUTLIER) cc_final: 0.7489 (p) REVERT: g 78 MET cc_start: 0.8579 (mmm) cc_final: 0.8268 (mmm) REVERT: g 86 ASP cc_start: 0.8218 (t0) cc_final: 0.7847 (t0) REVERT: g 102 GLU cc_start: 0.7509 (tp30) cc_final: 0.6210 (tp30) REVERT: g 113 GLU cc_start: 0.7398 (tt0) cc_final: 0.7159 (tt0) REVERT: g 134 GLU cc_start: 0.8182 (tp30) cc_final: 0.7932 (tp30) REVERT: g 138 GLN cc_start: 0.8135 (tm-30) cc_final: 0.7756 (tm-30) REVERT: g 154 LEU cc_start: 0.8205 (OUTLIER) cc_final: 0.7809 (tt) REVERT: g 173 GLU cc_start: 0.8037 (mt-10) cc_final: 0.7776 (mt-10) REVERT: g 207 GLU cc_start: 0.7649 (tp30) cc_final: 0.7414 (tp30) REVERT: g 262 GLU cc_start: 0.6946 (mt-10) cc_final: 0.6517 (mt-10) REVERT: g 276 GLU cc_start: 0.7432 (mm-30) cc_final: 0.7120 (tp30) REVERT: g 278 GLU cc_start: 0.7518 (tt0) cc_final: 0.7218 (tt0) REVERT: g 281 GLN cc_start: 0.7899 (tm-30) cc_final: 0.7568 (tm-30) REVERT: g 283 MET cc_start: 0.7817 (ttm) cc_final: 0.7591 (ttm) REVERT: g 304 LEU cc_start: 0.8975 (tp) cc_final: 0.8640 (tt) REVERT: g 356 LYS cc_start: 0.7903 (tmmt) cc_final: 0.7534 (ptmm) REVERT: g 449 LEU cc_start: 0.8033 (OUTLIER) cc_final: 0.7723 (mt) REVERT: g 451 GLU cc_start: 0.6937 (tp30) cc_final: 0.6633 (tp30) REVERT: g 453 ASP cc_start: 0.7590 (t0) cc_final: 0.7373 (t0) REVERT: g 460 MET cc_start: 0.8252 (mpp) cc_final: 0.7708 (mtp) REVERT: g 480 GLU cc_start: 0.7672 (mp0) cc_final: 0.7282 (mp0) REVERT: g 489 GLU cc_start: 0.7561 (mm-30) cc_final: 0.7276 (mm-30) REVERT: g 498 GLN cc_start: 0.8059 (pm20) cc_final: 0.7795 (pm20) REVERT: g 499 GLN cc_start: 0.8564 (pp30) cc_final: 0.8093 (pp30) REVERT: g 503 GLN cc_start: 0.7950 (tp-100) cc_final: 0.7599 (tm-30) REVERT: g 529 SER cc_start: 0.8563 (m) cc_final: 0.8139 (p) REVERT: h 59 LYS cc_start: 0.8904 (mmmm) cc_final: 0.8645 (mmmm) REVERT: h 61 THR cc_start: 0.8764 (m) cc_final: 0.8488 (p) REVERT: h 65 ASP cc_start: 0.8399 (p0) cc_final: 0.8090 (p0) REVERT: h 76 VAL cc_start: 0.8644 (t) cc_final: 0.8438 (m) REVERT: h 107 GLU cc_start: 0.7720 (tp30) cc_final: 0.7330 (tp30) REVERT: h 110 LYS cc_start: 0.8604 (ttmm) cc_final: 0.8401 (ttmm) REVERT: h 118 GLU cc_start: 0.7027 (mt-10) cc_final: 0.6819 (mp0) REVERT: h 156 GLU cc_start: 0.7883 (pp20) cc_final: 0.7680 (pm20) REVERT: h 166 MET cc_start: 0.8652 (mmm) cc_final: 0.8171 (mmm) REVERT: h 184 ASP cc_start: 0.7913 (m-30) cc_final: 0.7338 (m-30) REVERT: h 197 LYS cc_start: 0.8232 (mtpt) cc_final: 0.7872 (mtpt) REVERT: h 262 GLU cc_start: 0.7448 (mm-30) cc_final: 0.7077 (mm-30) REVERT: h 264 VAL cc_start: 0.9092 (t) cc_final: 0.8821 (p) REVERT: h 276 GLN cc_start: 0.7993 (tp40) cc_final: 0.7499 (tt0) REVERT: h 280 GLU cc_start: 0.7514 (tm-30) cc_final: 0.7299 (tm-30) REVERT: h 287 GLU cc_start: 0.7752 (mt-10) cc_final: 0.7535 (mt-10) REVERT: h 321 ASP cc_start: 0.7723 (p0) cc_final: 0.7430 (p0) REVERT: h 324 ASN cc_start: 0.8099 (t0) cc_final: 0.7745 (t0) REVERT: h 327 ILE cc_start: 0.8492 (mm) cc_final: 0.7954 (tt) REVERT: h 353 GLU cc_start: 0.7201 (tt0) cc_final: 0.6943 (tt0) REVERT: h 372 LYS cc_start: 0.8751 (mmtp) cc_final: 0.8473 (mmmm) REVERT: h 418 MET cc_start: 0.7331 (mmm) cc_final: 0.7089 (mmm) REVERT: h 447 GLU cc_start: 0.7726 (tt0) cc_final: 0.7252 (tt0) REVERT: h 492 PHE cc_start: 0.7251 (OUTLIER) cc_final: 0.6975 (m-10) REVERT: h 494 LYS cc_start: 0.8494 (mmtm) cc_final: 0.8080 (mmtm) REVERT: p 66 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7292 (mt-10) REVERT: p 92 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7697 (mt-10) REVERT: p 95 LYS cc_start: 0.9012 (mttt) cc_final: 0.8746 (mttt) REVERT: p 104 LYS cc_start: 0.8452 (tptm) cc_final: 0.8134 (tptm) REVERT: p 107 TYR cc_start: 0.8427 (t80) cc_final: 0.8185 (t80) REVERT: p 159 SER cc_start: 0.9109 (m) cc_final: 0.8781 (p) REVERT: p 185 ASN cc_start: 0.8333 (m-40) cc_final: 0.8109 (m-40) REVERT: p 196 GLU cc_start: 0.7220 (mt-10) cc_final: 0.6961 (mt-10) REVERT: p 199 LYS cc_start: 0.8036 (tptt) cc_final: 0.7781 (tptt) REVERT: p 200 ASN cc_start: 0.8478 (t0) cc_final: 0.8122 (t0) REVERT: p 201 MET cc_start: 0.8185 (OUTLIER) cc_final: 0.7654 (tmm) REVERT: p 213 LYS cc_start: 0.8036 (mttt) cc_final: 0.7818 (mptt) REVERT: p 218 GLU cc_start: 0.8170 (OUTLIER) cc_final: 0.7931 (tt0) REVERT: q 7 GLN cc_start: 0.7993 (tm-30) cc_final: 0.7739 (tm-30) REVERT: q 51 ARG cc_start: 0.8190 (mmt90) cc_final: 0.7882 (mmt90) REVERT: q 61 LYS cc_start: 0.8263 (ttpp) cc_final: 0.7842 (ttpp) REVERT: q 62 ILE cc_start: 0.8195 (mt) cc_final: 0.7944 (mt) REVERT: q 91 GLN cc_start: 0.8468 (tt0) cc_final: 0.8179 (tt0) REVERT: q 109 GLU cc_start: 0.7603 (tp30) cc_final: 0.7044 (tp30) REVERT: q 113 VAL cc_start: 0.9001 (OUTLIER) cc_final: 0.8674 (p) REVERT: q 162 MET cc_start: 0.7882 (tpp) cc_final: 0.7514 (tpt) REVERT: q 179 SER cc_start: 0.8544 (m) cc_final: 0.8152 (t) REVERT: q 213 MET cc_start: 0.8330 (tpp) cc_final: 0.8058 (mmt) REVERT: q 226 MET cc_start: 0.8182 (ptp) cc_final: 0.7822 (ptp) REVERT: q 249 VAL cc_start: 0.8728 (t) cc_final: 0.8480 (m) REVERT: q 285 ASP cc_start: 0.7598 (t0) cc_final: 0.7353 (t70) REVERT: q 293 ASP cc_start: 0.7447 (m-30) cc_final: 0.7032 (m-30) REVERT: q 307 GLU cc_start: 0.6855 (tp30) cc_final: 0.6548 (tp30) REVERT: q 325 SER cc_start: 0.8663 (m) cc_final: 0.8419 (p) REVERT: q 351 GLU cc_start: 0.7459 (tm-30) cc_final: 0.7051 (tm-30) REVERT: q 409 LYS cc_start: 0.8354 (tttp) cc_final: 0.8029 (tppt) REVERT: q 439 GLU cc_start: 0.8290 (mp0) cc_final: 0.7721 (mp0) REVERT: q 473 GLU cc_start: 0.7769 (tp30) cc_final: 0.7538 (tp30) REVERT: q 515 GLU cc_start: 0.7884 (mp0) cc_final: 0.7506 (mp0) REVERT: z 30 GLN cc_start: 0.8573 (tt0) cc_final: 0.8213 (tt0) REVERT: z 67 GLN cc_start: 0.8006 (pm20) cc_final: 0.7793 (pm20) REVERT: z 85 GLU cc_start: 0.7831 (mt-10) cc_final: 0.7426 (tt0) REVERT: z 100 GLU cc_start: 0.7653 (tp30) cc_final: 0.7254 (tp30) REVERT: z 104 GLN cc_start: 0.8683 (mm-40) cc_final: 0.8195 (mp10) REVERT: z 120 ASP cc_start: 0.7862 (m-30) cc_final: 0.7630 (m-30) REVERT: z 134 ASP cc_start: 0.7307 (p0) cc_final: 0.6803 (p0) REVERT: z 135 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7279 (mm-30) REVERT: z 193 MET cc_start: 0.7743 (mmp) cc_final: 0.7533 (mmp) REVERT: z 199 MET cc_start: 0.7564 (ptm) cc_final: 0.7111 (ptm) REVERT: z 210 ILE cc_start: 0.8430 (mt) cc_final: 0.8223 (mp) REVERT: z 211 LYS cc_start: 0.8824 (tppt) cc_final: 0.8430 (mmmm) REVERT: z 235 ILE cc_start: 0.5719 (mm) cc_final: 0.5044 (mp) REVERT: z 257 ASP cc_start: 0.8161 (t0) cc_final: 0.7837 (t0) REVERT: z 283 GLU cc_start: 0.7351 (tp30) cc_final: 0.7111 (tp30) REVERT: z 298 GLN cc_start: 0.7899 (tt0) cc_final: 0.7050 (tt0) REVERT: z 299 LYS cc_start: 0.7982 (mttt) cc_final: 0.7779 (mttm) REVERT: z 322 ARG cc_start: 0.7677 (tpt170) cc_final: 0.7251 (mmm-85) REVERT: z 355 TYR cc_start: 0.8679 (p90) cc_final: 0.8311 (p90) REVERT: z 357 GLU cc_start: 0.7193 (mt-10) cc_final: 0.6827 (mt-10) REVERT: z 374 LYS cc_start: 0.8364 (mmtt) cc_final: 0.7971 (mmmt) REVERT: z 381 LYS cc_start: 0.8527 (mttp) cc_final: 0.8067 (mttm) REVERT: z 393 ASP cc_start: 0.7731 (m-30) cc_final: 0.7196 (m-30) REVERT: z 408 ASP cc_start: 0.8247 (p0) cc_final: 0.7751 (p0) REVERT: z 410 ASN cc_start: 0.8431 (OUTLIER) cc_final: 0.7963 (p0) REVERT: z 426 LEU cc_start: 0.8346 (mt) cc_final: 0.8122 (mt) REVERT: z 465 ASP cc_start: 0.7355 (t70) cc_final: 0.6889 (t0) REVERT: z 481 GLN cc_start: 0.7274 (pp30) cc_final: 0.6700 (pp30) REVERT: z 492 ASP cc_start: 0.7645 (t0) cc_final: 0.6673 (p0) REVERT: z 497 ASP cc_start: 0.7535 (t0) cc_final: 0.7143 (t0) REVERT: z 499 CYS cc_start: 0.7955 (p) cc_final: 0.7552 (p) REVERT: z 509 SER cc_start: 0.8730 (t) cc_final: 0.8493 (t) REVERT: z 510 TYR cc_start: 0.8059 (t80) cc_final: 0.7858 (t80) outliers start: 288 outliers final: 169 residues processed: 2421 average time/residue: 0.7186 time to fit residues: 2882.9083 Evaluate side-chains 2409 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 2209 time to evaluate : 6.131 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 217 LEU Chi-restraints excluded: chain A residue 252 GLN Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain B residue 108 LYS Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 245 ILE Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 359 CYS Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 108 GLU Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 190 ASP Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 242 SER Chi-restraints excluded: chain D residue 290 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 391 GLU Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 27 ARG Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 162 GLU Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 312 ASP Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 452 LEU Chi-restraints excluded: chain E residue 457 GLU Chi-restraints excluded: chain G residue 9 ASN Chi-restraints excluded: chain G residue 183 ARG Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 341 GLU Chi-restraints excluded: chain G residue 590 VAL Chi-restraints excluded: chain H residue 121 SER Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 147 ILE Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 277 LEU Chi-restraints excluded: chain H residue 324 ASN Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain P residue 92 GLU Chi-restraints excluded: chain P residue 98 GLU Chi-restraints excluded: chain P residue 175 ASN Chi-restraints excluded: chain P residue 180 ASN Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 151 THR Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 274 LEU Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 325 SER Chi-restraints excluded: chain Q residue 333 CYS Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 350 GLU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 398 GLU 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 86 ILE Chi-restraints excluded: chain Z residue 242 TYR Chi-restraints excluded: chain Z residue 321 LYS Chi-restraints excluded: chain Z residue 326 GLU Chi-restraints excluded: chain Z residue 363 LYS Chi-restraints excluded: chain Z residue 430 ASN Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 5 PHE 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 61 THR Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 121 HIS Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 362 VAL Chi-restraints excluded: chain a residue 375 LYS Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 399 GLU Chi-restraints excluded: chain a residue 412 THR Chi-restraints excluded: chain a residue 440 VAL Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 535 CYS Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain b residue 248 THR Chi-restraints excluded: chain b residue 252 VAL Chi-restraints excluded: chain b residue 257 LYS Chi-restraints excluded: chain b residue 334 LYS Chi-restraints excluded: chain b residue 398 THR Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 35 ILE Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 217 GLN Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 348 ASP Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 47 LYS Chi-restraints excluded: chain e residue 108 SER Chi-restraints excluded: chain e residue 109 LYS Chi-restraints excluded: chain e residue 180 LEU Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 273 THR Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 310 ILE Chi-restraints excluded: chain e residue 312 ASP Chi-restraints excluded: chain e residue 361 ARG Chi-restraints excluded: chain e residue 374 LEU Chi-restraints excluded: chain e residue 414 MET Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 466 GLN Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 489 LEU Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 525 LEU Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 154 LEU Chi-restraints excluded: chain g residue 243 VAL Chi-restraints excluded: chain g residue 259 THR Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain g residue 449 LEU Chi-restraints excluded: chain g residue 462 VAL Chi-restraints excluded: chain g residue 512 ILE Chi-restraints excluded: chain g residue 530 GLN Chi-restraints excluded: chain g residue 535 HIS Chi-restraints excluded: chain h residue 55 THR Chi-restraints excluded: chain h residue 182 CYS Chi-restraints excluded: chain h residue 210 GLU Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 230 GLU Chi-restraints excluded: chain h residue 348 THR Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 492 PHE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 84 LEU Chi-restraints excluded: chain p residue 142 LEU Chi-restraints excluded: chain p residue 189 LEU Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 218 GLU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 224 VAL Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 113 VAL Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 229 ASN Chi-restraints excluded: chain q residue 259 THR Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 390 THR Chi-restraints excluded: chain q residue 436 LYS Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 151 LEU Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 328 LEU Chi-restraints excluded: chain z residue 410 ASN Chi-restraints excluded: chain z residue 467 LEU Chi-restraints excluded: chain z residue 474 GLU Chi-restraints excluded: chain z residue 527 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 881 random chunks: chunk 709 optimal weight: 2.9990 chunk 483 optimal weight: 4.9990 chunk 12 optimal weight: 1.9990 chunk 634 optimal weight: 6.9990 chunk 351 optimal weight: 5.9990 chunk 726 optimal weight: 3.9990 chunk 588 optimal weight: 7.9990 chunk 1 optimal weight: 9.9990 chunk 434 optimal weight: 0.4980 chunk 764 optimal weight: 6.9990 chunk 214 optimal weight: 5.9990 overall best weight: 2.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 28 GLN ** A 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 172 HIS D 461 ASN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 197 HIS E 353 HIS ** G 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 465 ASN G 530 GLN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 291 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 40 GLN Q 91 GLN Q 283 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 543 GLN Z 217 HIS ** Z 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 337 GLN a 76 GLN a 363 GLN ** a 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 485 GLN b 194 GLN ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 62 HIS d 303 HIS e 35 GLN e 132 GLN e 333 HIS ** e 553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 274 GLN g 455 ASN h 345 HIS ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 472 HIS q 235 HIS z 217 HIS ** z 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7785 moved from start: 0.6017 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.144 69414 Z= 0.381 Angle : 0.698 10.026 93671 Z= 0.345 Chirality : 0.046 0.238 11131 Planarity : 0.004 0.064 12004 Dihedral : 6.151 146.741 9583 Min Nonbonded Distance : 1.568 Molprobity Statistics. All-atom Clashscore : 11.30 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.17 % Favored : 95.80 % Rotamer: Outliers : 5.06 % Allowed : 19.49 % Favored : 75.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.82 % 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: -0.37 (0.09), residues: 8830 helix: 0.67 (0.08), residues: 4261 sheet: -0.78 (0.16), residues: 1054 loop : -1.13 (0.10), residues: 3515 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP H 478 HIS 0.043 0.001 HIS g 535 PHE 0.021 0.002 PHE h 459 TYR 0.026 0.002 TYR A 500 ARG 0.011 0.001 ARG z 78 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2781 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 2400 time to evaluate : 6.195 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: A 81 LYS cc_start: 0.8169 (mmtp) cc_final: 0.7952 (mttm) REVERT: A 119 LYS cc_start: 0.8587 (mmmm) cc_final: 0.8220 (mmmt) REVERT: A 134 ARG cc_start: 0.8124 (ttp80) cc_final: 0.7754 (ttp80) REVERT: A 168 ILE cc_start: 0.8563 (tt) cc_final: 0.8276 (pt) REVERT: A 177 SER cc_start: 0.8765 (m) cc_final: 0.8447 (p) REVERT: A 211 LYS cc_start: 0.8687 (mtmm) cc_final: 0.8093 (mtmm) REVERT: A 222 TYR cc_start: 0.8570 (t80) cc_final: 0.8159 (t80) REVERT: A 231 GLN cc_start: 0.8037 (mm-40) cc_final: 0.7818 (mm-40) REVERT: A 250 ASN cc_start: 0.8193 (p0) cc_final: 0.7875 (p0) REVERT: A 253 LYS cc_start: 0.8287 (mmmt) cc_final: 0.8077 (mmmt) REVERT: A 271 GLU cc_start: 0.7966 (tt0) cc_final: 0.7645 (tm-30) REVERT: A 275 LYS cc_start: 0.8446 (mttm) cc_final: 0.8214 (mtpp) REVERT: A 280 ILE cc_start: 0.8801 (tt) cc_final: 0.8543 (tp) REVERT: A 311 VAL cc_start: 0.8955 (t) cc_final: 0.8700 (p) REVERT: A 322 LYS cc_start: 0.8295 (mtmm) cc_final: 0.7926 (mtmm) REVERT: A 331 ARG cc_start: 0.8410 (ttp80) cc_final: 0.8134 (tmt170) REVERT: A 349 THR cc_start: 0.8023 (t) cc_final: 0.7141 (p) REVERT: A 351 GLU cc_start: 0.7798 (mm-30) cc_final: 0.7425 (mm-30) REVERT: A 410 LYS cc_start: 0.6226 (ttmt) cc_final: 0.5916 (tttp) REVERT: A 445 GLN cc_start: 0.8255 (tm-30) cc_final: 0.7846 (tp40) REVERT: A 450 GLU cc_start: 0.7784 (mm-30) cc_final: 0.7378 (mm-30) REVERT: A 476 LYS cc_start: 0.8539 (mttt) cc_final: 0.8316 (mmmm) REVERT: A 519 GLU cc_start: 0.7356 (mt-10) cc_final: 0.6715 (mt-10) REVERT: A 542 ASP cc_start: 0.8242 (t0) cc_final: 0.7785 (t0) REVERT: B 11 THR cc_start: 0.8430 (m) cc_final: 0.7778 (p) REVERT: B 24 VAL cc_start: 0.8418 (m) cc_final: 0.8198 (p) REVERT: B 27 ILE cc_start: 0.7936 (mt) cc_final: 0.7356 (mm) REVERT: B 31 ASP cc_start: 0.7385 (m-30) cc_final: 0.6845 (m-30) REVERT: B 47 GLN cc_start: 0.7620 (tp-100) cc_final: 0.7281 (tp-100) REVERT: B 59 ASP cc_start: 0.7859 (m-30) cc_final: 0.7575 (m-30) REVERT: B 107 GLU cc_start: 0.7945 (tt0) cc_final: 0.7679 (tt0) REVERT: B 151 GLU cc_start: 0.7737 (mm-30) cc_final: 0.7201 (mm-30) REVERT: B 175 GLU cc_start: 0.7398 (tp30) cc_final: 0.6663 (tp30) REVERT: B 202 LYS cc_start: 0.8600 (ttmm) cc_final: 0.7996 (ttmm) REVERT: B 205 ASP cc_start: 0.8002 (m-30) cc_final: 0.7592 (m-30) REVERT: B 224 LYS cc_start: 0.8506 (mmtm) cc_final: 0.8130 (mmmm) REVERT: B 249 LYS cc_start: 0.8377 (mttt) cc_final: 0.8080 (mtpp) REVERT: B 282 ASN cc_start: 0.7839 (m110) cc_final: 0.7534 (m-40) REVERT: B 308 HIS cc_start: 0.8678 (t-90) cc_final: 0.8417 (t70) REVERT: B 324 GLU cc_start: 0.7360 (tt0) cc_final: 0.7065 (tt0) REVERT: B 351 GLN cc_start: 0.8412 (pm20) cc_final: 0.8094 (pm20) REVERT: B 379 GLU cc_start: 0.7634 (tp30) cc_final: 0.6733 (tp30) REVERT: B 393 GLN cc_start: 0.8513 (OUTLIER) cc_final: 0.7300 (mp10) REVERT: B 408 GLU cc_start: 0.7686 (mp0) cc_final: 0.7421 (mp0) REVERT: B 473 ASP cc_start: 0.8100 (t0) cc_final: 0.7465 (t0) REVERT: B 512 ASP cc_start: 0.7764 (p0) cc_final: 0.7497 (p0) REVERT: D 13 ASN cc_start: 0.7545 (t0) cc_final: 0.7314 (t0) REVERT: D 44 MET cc_start: 0.8352 (mmm) cc_final: 0.7994 (mmm) REVERT: D 125 GLN cc_start: 0.8612 (mm110) cc_final: 0.8176 (mm110) REVERT: D 179 LEU cc_start: 0.8182 (tp) cc_final: 0.7901 (tp) REVERT: D 193 ASP cc_start: 0.8111 (t0) cc_final: 0.7884 (t70) REVERT: D 205 ASP cc_start: 0.8152 (t70) cc_final: 0.7889 (t0) REVERT: D 317 GLU cc_start: 0.7567 (tm-30) cc_final: 0.6963 (tm-30) REVERT: D 319 GLU cc_start: 0.7755 (mm-30) cc_final: 0.7392 (mm-30) REVERT: D 351 GLU cc_start: 0.7227 (tt0) cc_final: 0.6946 (tt0) REVERT: D 352 GLU cc_start: 0.7409 (tt0) cc_final: 0.7182 (tt0) REVERT: D 353 ILE cc_start: 0.7935 (pt) cc_final: 0.7277 (pt) REVERT: D 388 ASP cc_start: 0.7600 (m-30) cc_final: 0.7086 (m-30) REVERT: D 427 LYS cc_start: 0.8945 (tttt) cc_final: 0.8548 (ttmt) REVERT: D 441 GLN cc_start: 0.8388 (mm-40) cc_final: 0.8014 (mm-40) REVERT: D 468 GLU cc_start: 0.7269 (tm-30) cc_final: 0.6691 (tm-30) REVERT: D 490 THR cc_start: 0.8826 (t) cc_final: 0.8326 (p) REVERT: D 494 GLU cc_start: 0.7612 (tt0) cc_final: 0.7323 (tt0) REVERT: D 522 ASP cc_start: 0.7764 (p0) cc_final: 0.7536 (p0) REVERT: E 33 LYS cc_start: 0.8729 (tttm) cc_final: 0.8251 (ttmm) REVERT: E 80 GLU cc_start: 0.7566 (tt0) cc_final: 0.7346 (tt0) REVERT: E 113 ASP cc_start: 0.7894 (p0) cc_final: 0.7647 (p0) REVERT: E 151 ASP cc_start: 0.7345 (m-30) cc_final: 0.6988 (m-30) REVERT: E 155 LYS cc_start: 0.8254 (mtmt) cc_final: 0.7902 (mtmm) REVERT: E 159 SER cc_start: 0.8459 (m) cc_final: 0.8090 (p) REVERT: E 160 LYS cc_start: 0.8343 (ttpp) cc_final: 0.7913 (ttpp) REVERT: E 163 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7600 (mt-10) REVERT: E 202 GLU cc_start: 0.7692 (mm-30) cc_final: 0.7471 (mm-30) REVERT: E 206 GLU cc_start: 0.7520 (mm-30) cc_final: 0.7221 (mm-30) REVERT: E 246 ASP cc_start: 0.7941 (m-30) cc_final: 0.7583 (m-30) REVERT: E 254 MET cc_start: 0.6365 (pmm) cc_final: 0.5522 (pmm) REVERT: E 282 LYS cc_start: 0.8916 (tptt) cc_final: 0.8664 (mmmm) REVERT: E 286 LYS cc_start: 0.8560 (mtmt) cc_final: 0.8053 (mtpp) REVERT: E 288 ASP cc_start: 0.7870 (m-30) cc_final: 0.7596 (m-30) REVERT: E 308 GLU cc_start: 0.7695 (tt0) cc_final: 0.7387 (tt0) REVERT: E 330 GLU cc_start: 0.8126 (tp30) cc_final: 0.7539 (tp30) REVERT: E 352 GLU cc_start: 0.7421 (tt0) cc_final: 0.7067 (tt0) REVERT: E 379 ARG cc_start: 0.8405 (ptt-90) cc_final: 0.7636 (ptt-90) REVERT: E 393 LEU cc_start: 0.7992 (OUTLIER) cc_final: 0.7743 (tp) REVERT: E 396 GLU cc_start: 0.6750 (mt-10) cc_final: 0.5955 (mt-10) REVERT: E 418 GLU cc_start: 0.7547 (tp30) cc_final: 0.6952 (tp30) REVERT: E 485 GLU cc_start: 0.7528 (mt-10) cc_final: 0.7324 (mt-10) REVERT: E 496 SER cc_start: 0.8608 (t) cc_final: 0.8185 (m) REVERT: E 499 LYS cc_start: 0.7658 (mmmt) cc_final: 0.7452 (mmmt) REVERT: E 503 LEU cc_start: 0.8186 (mt) cc_final: 0.7943 (mm) REVERT: E 536 GLN cc_start: 0.8347 (tp40) cc_final: 0.7925 (mm-40) REVERT: G 66 ARG cc_start: 0.8515 (ttm-80) cc_final: 0.8129 (ttp80) REVERT: G 67 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7320 (mm-30) REVERT: G 69 ASP cc_start: 0.7675 (t0) cc_final: 0.6982 (p0) REVERT: G 78 MET cc_start: 0.8365 (tpp) cc_final: 0.8157 (tpp) REVERT: G 80 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7525 (mm-30) REVERT: G 86 ASP cc_start: 0.8478 (t0) cc_final: 0.8000 (t0) REVERT: G 127 LYS cc_start: 0.8277 (mppt) cc_final: 0.7836 (mppt) REVERT: G 151 MET cc_start: 0.8526 (tpp) cc_final: 0.7973 (tmm) REVERT: G 152 LYS cc_start: 0.8538 (mttt) cc_final: 0.8155 (mttm) REVERT: G 153 LYS cc_start: 0.8374 (ptpp) cc_final: 0.7912 (ptpp) REVERT: G 173 GLU cc_start: 0.7827 (tp30) cc_final: 0.6478 (tp30) REVERT: G 177 ASP cc_start: 0.8117 (m-30) cc_final: 0.6444 (m-30) REVERT: G 234 MET cc_start: 0.8278 (mmm) cc_final: 0.7463 (mmm) REVERT: G 239 GLU cc_start: 0.7648 (tt0) cc_final: 0.7363 (tt0) REVERT: G 247 ASP cc_start: 0.8183 (t0) cc_final: 0.7503 (t0) REVERT: G 248 CYS cc_start: 0.8399 (p) cc_final: 0.8177 (p) REVERT: G 256 GLU cc_start: 0.7246 (mm-30) cc_final: 0.6992 (mm-30) REVERT: G 298 GLU cc_start: 0.7648 (tt0) cc_final: 0.7152 (tt0) REVERT: G 299 LYS cc_start: 0.8133 (mmtm) cc_final: 0.7821 (mmtp) REVERT: G 322 LYS cc_start: 0.8207 (ptmm) cc_final: 0.7797 (ptpp) REVERT: G 493 GLN cc_start: 0.7900 (pp30) cc_final: 0.7470 (pp30) REVERT: G 518 GLN cc_start: 0.8481 (mt0) cc_final: 0.8185 (mt0) REVERT: G 547 ASP cc_start: 0.8107 (m-30) cc_final: 0.7904 (m-30) REVERT: G 561 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7239 (mt-10) REVERT: G 575 GLU cc_start: 0.7617 (mm-30) cc_final: 0.7265 (mm-30) REVERT: G 578 CYS cc_start: 0.8038 (m) cc_final: 0.7395 (m) REVERT: H 25 GLN cc_start: 0.4866 (pm20) cc_final: 0.4520 (pm20) REVERT: H 63 SER cc_start: 0.8296 (t) cc_final: 0.7755 (m) REVERT: H 65 ASP cc_start: 0.7421 (t0) cc_final: 0.7130 (t0) REVERT: H 111 GLU cc_start: 0.8067 (tp30) cc_final: 0.7712 (mm-30) REVERT: H 131 LYS cc_start: 0.8338 (tptt) cc_final: 0.7993 (tptp) REVERT: H 143 LEU cc_start: 0.8589 (OUTLIER) cc_final: 0.8289 (mp) REVERT: H 169 LYS cc_start: 0.8059 (OUTLIER) cc_final: 0.7768 (ptpp) REVERT: H 179 VAL cc_start: 0.8846 (t) cc_final: 0.8595 (p) REVERT: H 214 PHE cc_start: 0.7848 (t80) cc_final: 0.7585 (t80) REVERT: H 216 ASN cc_start: 0.8784 (t0) cc_final: 0.8550 (m-40) REVERT: H 221 LYS cc_start: 0.8165 (mtpt) cc_final: 0.7845 (mtpp) REVERT: H 235 LYS cc_start: 0.8329 (mptt) cc_final: 0.8071 (mptt) REVERT: H 247 GLU cc_start: 0.7593 (tt0) cc_final: 0.7142 (tt0) REVERT: H 322 ASP cc_start: 0.8651 (t0) cc_final: 0.8435 (t70) REVERT: H 324 ASN cc_start: 0.8595 (OUTLIER) cc_final: 0.8281 (t0) REVERT: H 342 LYS cc_start: 0.8374 (mmtt) cc_final: 0.7955 (mmtt) REVERT: H 374 CYS cc_start: 0.6887 (OUTLIER) cc_final: 0.6652 (t) REVERT: H 388 GLU cc_start: 0.7889 (mm-30) cc_final: 0.7617 (tp30) REVERT: H 407 LYS cc_start: 0.8683 (mptt) cc_final: 0.8318 (mmtm) REVERT: H 436 GLN cc_start: 0.8156 (tt0) cc_final: 0.7801 (tt0) REVERT: H 447 GLU cc_start: 0.8015 (pt0) cc_final: 0.7598 (pp20) REVERT: H 463 GLU cc_start: 0.7542 (tt0) cc_final: 0.7300 (tt0) REVERT: H 470 LEU cc_start: 0.8682 (mt) cc_final: 0.8429 (mm) REVERT: H 495 PHE cc_start: 0.8595 (m-80) cc_final: 0.8166 (m-80) REVERT: P 80 LYS cc_start: 0.8635 (mtpt) cc_final: 0.7945 (mtpt) REVERT: P 110 GLU cc_start: 0.7784 (mm-30) cc_final: 0.7408 (mm-30) REVERT: P 155 HIS cc_start: 0.8492 (t70) cc_final: 0.8213 (t70) REVERT: P 183 GLU cc_start: 0.7415 (mt-10) cc_final: 0.7207 (mt-10) REVERT: P 193 TYR cc_start: 0.8498 (t80) cc_final: 0.7994 (t80) REVERT: P 199 LYS cc_start: 0.8411 (tptt) cc_final: 0.8084 (tptt) REVERT: P 218 GLU cc_start: 0.8300 (mt-10) cc_final: 0.8016 (mt-10) REVERT: P 229 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7650 (mt-10) REVERT: Q 37 GLU cc_start: 0.8011 (tp30) cc_final: 0.7727 (tp30) REVERT: Q 67 ASP cc_start: 0.7290 (t0) cc_final: 0.6996 (t0) REVERT: Q 126 GLU cc_start: 0.6835 (tm-30) cc_final: 0.6436 (tm-30) REVERT: Q 136 LYS cc_start: 0.8227 (OUTLIER) cc_final: 0.7841 (mtpp) REVERT: Q 169 SER cc_start: 0.9105 (m) cc_final: 0.8742 (p) REVERT: Q 171 LYS cc_start: 0.8867 (tptt) cc_final: 0.8529 (tmtt) REVERT: Q 172 TYR cc_start: 0.7586 (t80) cc_final: 0.7231 (t80) REVERT: Q 242 ASP cc_start: 0.6407 (m-30) cc_final: 0.6201 (m-30) REVERT: Q 255 ASP cc_start: 0.7661 (m-30) cc_final: 0.7446 (m-30) REVERT: Q 278 LYS cc_start: 0.9000 (mttt) cc_final: 0.8756 (mtmm) REVERT: Q 281 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7548 (mt-10) REVERT: Q 339 THR cc_start: 0.8673 (m) cc_final: 0.8155 (p) REVERT: Q 361 MET cc_start: 0.8761 (pmm) cc_final: 0.8521 (pmm) REVERT: Q 362 GLU cc_start: 0.6608 (mm-30) cc_final: 0.6048 (mm-30) REVERT: Q 465 GLU cc_start: 0.7732 (tm-30) cc_final: 0.7398 (tm-30) REVERT: Q 497 LYS cc_start: 0.9053 (mmtp) cc_final: 0.8743 (mptt) REVERT: Q 507 GLU cc_start: 0.7383 (OUTLIER) cc_final: 0.6734 (tm-30) REVERT: Z 11 GLU cc_start: 0.6569 (mp0) cc_final: 0.6237 (mp0) REVERT: Z 16 ASP cc_start: 0.7214 (m-30) cc_final: 0.6823 (m-30) REVERT: Z 20 LYS cc_start: 0.8031 (mmtt) cc_final: 0.7526 (pttm) REVERT: Z 48 ASP cc_start: 0.8089 (m-30) cc_final: 0.7638 (p0) REVERT: Z 60 LYS cc_start: 0.8221 (tttt) cc_final: 0.7682 (ttmt) REVERT: Z 69 GLN cc_start: 0.7775 (mt0) cc_final: 0.7430 (mt0) REVERT: Z 85 GLU cc_start: 0.7475 (tt0) cc_final: 0.7138 (tt0) REVERT: Z 123 GLU cc_start: 0.7569 (mm-30) cc_final: 0.7024 (mm-30) REVERT: Z 128 GLU cc_start: 0.7636 (mm-30) cc_final: 0.7298 (mm-30) REVERT: Z 148 GLU cc_start: 0.6984 (tp30) cc_final: 0.6608 (tp30) REVERT: Z 166 LEU cc_start: 0.8742 (tp) cc_final: 0.8519 (tt) REVERT: Z 169 VAL cc_start: 0.8864 (p) cc_final: 0.8446 (p) REVERT: Z 243 GLU cc_start: 0.7528 (tp30) cc_final: 0.7265 (tp30) REVERT: Z 268 LYS cc_start: 0.7837 (ttmm) cc_final: 0.7625 (ttmm) REVERT: Z 275 LYS cc_start: 0.8097 (mttt) cc_final: 0.7691 (ttmm) REVERT: Z 283 GLU cc_start: 0.7449 (mm-30) cc_final: 0.7170 (mm-30) REVERT: Z 299 LYS cc_start: 0.7742 (mttm) cc_final: 0.7467 (mttm) REVERT: Z 321 LYS cc_start: 0.8623 (OUTLIER) cc_final: 0.8254 (mtmm) REVERT: Z 341 GLU cc_start: 0.7772 (tp30) cc_final: 0.7163 (tp30) REVERT: Z 357 GLU cc_start: 0.7124 (tm-30) cc_final: 0.6457 (tm-30) REVERT: Z 374 LYS cc_start: 0.8602 (mmtt) cc_final: 0.8096 (tppt) REVERT: Z 396 ARG cc_start: 0.7397 (mmm160) cc_final: 0.6627 (tpt170) REVERT: Z 412 ILE cc_start: 0.8603 (mm) cc_final: 0.8402 (mt) REVERT: Z 431 MET cc_start: 0.7894 (mmm) cc_final: 0.7353 (mmm) REVERT: Z 460 LYS cc_start: 0.8875 (mttt) cc_final: 0.8673 (ttmm) REVERT: Z 465 ASP cc_start: 0.7827 (t0) cc_final: 0.7077 (t0) REVERT: Z 468 ASP cc_start: 0.7860 (m-30) cc_final: 0.6958 (m-30) REVERT: Z 476 GLU cc_start: 0.7310 (tp30) cc_final: 0.6718 (tp30) REVERT: Z 479 ASP cc_start: 0.8354 (p0) cc_final: 0.8142 (p0) REVERT: Z 508 ASP cc_start: 0.7900 (t0) cc_final: 0.7677 (t0) REVERT: Z 535 ARG cc_start: 0.7858 (ttp80) cc_final: 0.7555 (ttp-110) REVERT: a 59 ASP cc_start: 0.7517 (m-30) cc_final: 0.6968 (m-30) REVERT: a 76 GLN cc_start: 0.8217 (mm110) cc_final: 0.7781 (mm110) REVERT: a 88 GLN cc_start: 0.8264 (mt0) cc_final: 0.7986 (mt0) REVERT: a 93 GLU cc_start: 0.6553 (mp0) cc_final: 0.6249 (mp0) REVERT: a 107 GLU cc_start: 0.7820 (tp30) cc_final: 0.7308 (tp30) REVERT: a 114 GLU cc_start: 0.7820 (mp0) cc_final: 0.7390 (mp0) REVERT: a 130 ARG cc_start: 0.7725 (ttm-80) cc_final: 0.7272 (ttm170) REVERT: a 135 GLU cc_start: 0.7602 (mm-30) cc_final: 0.6970 (mm-30) REVERT: a 164 MET cc_start: 0.8157 (mtm) cc_final: 0.7938 (mtm) REVERT: a 197 LYS cc_start: 0.8392 (mmmt) cc_final: 0.8022 (mmmm) REVERT: a 266 ASP cc_start: 0.7595 (t0) cc_final: 0.6955 (t0) REVERT: a 272 GLN cc_start: 0.8176 (mm-40) cc_final: 0.7877 (mm-40) REVERT: a 298 THR cc_start: 0.8596 (m) cc_final: 0.8033 (t) REVERT: a 304 ASP cc_start: 0.7656 (m-30) cc_final: 0.7449 (m-30) REVERT: a 314 LYS cc_start: 0.8901 (mmtp) cc_final: 0.8690 (mmmm) REVERT: a 331 ARG cc_start: 0.8018 (tpt170) cc_final: 0.7709 (tpt170) REVERT: a 351 GLU cc_start: 0.7809 (mt-10) cc_final: 0.7527 (mt-10) REVERT: a 360 GLU cc_start: 0.7117 (tt0) cc_final: 0.6887 (tt0) REVERT: a 399 GLU cc_start: 0.7506 (tt0) cc_final: 0.7259 (tt0) REVERT: a 401 SER cc_start: 0.7920 (m) cc_final: 0.7708 (t) REVERT: a 403 HIS cc_start: 0.8520 (t-90) cc_final: 0.8283 (t70) REVERT: a 417 ASN cc_start: 0.8667 (OUTLIER) cc_final: 0.7572 (p0) REVERT: a 456 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8443 (mt) REVERT: a 503 ASP cc_start: 0.7698 (t0) cc_final: 0.7140 (t0) REVERT: a 511 ASP cc_start: 0.7969 (t0) cc_final: 0.7609 (t70) REVERT: a 512 GLU cc_start: 0.6121 (mp0) cc_final: 0.5379 (mp0) REVERT: a 522 ILE cc_start: 0.7911 (tt) cc_final: 0.7617 (tp) REVERT: b 14 ARG cc_start: 0.8272 (mmm-85) cc_final: 0.7950 (mmm-85) REVERT: b 105 GLU cc_start: 0.7724 (mm-30) cc_final: 0.7270 (mm-30) REVERT: b 108 LYS cc_start: 0.8724 (mtmm) cc_final: 0.8041 (mtmm) REVERT: b 112 GLN cc_start: 0.7715 (tp-100) cc_final: 0.7408 (tp-100) REVERT: b 113 SER cc_start: 0.9235 (t) cc_final: 0.8801 (t) REVERT: b 114 LYS cc_start: 0.9130 (ttmm) cc_final: 0.8797 (ttmm) REVERT: b 133 ASP cc_start: 0.8298 (t70) cc_final: 0.7737 (t0) REVERT: b 146 LYS cc_start: 0.8056 (mmmm) cc_final: 0.7853 (mmmm) REVERT: b 148 MET cc_start: 0.6716 (ptt) cc_final: 0.5900 (ptt) REVERT: b 151 GLU cc_start: 0.7808 (tp30) cc_final: 0.7582 (mm-30) REVERT: b 170 LYS cc_start: 0.8837 (pttm) cc_final: 0.8620 (pttt) REVERT: b 205 ASP cc_start: 0.8128 (t0) cc_final: 0.7733 (t0) REVERT: b 217 LYS cc_start: 0.8895 (ptmt) cc_final: 0.8577 (ptmm) REVERT: b 249 LYS cc_start: 0.6511 (mmmt) cc_final: 0.5836 (mmmt) REVERT: b 253 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7913 (p0) REVERT: b 260 GLN cc_start: 0.7635 (mt0) cc_final: 0.7370 (mt0) REVERT: b 263 LYS cc_start: 0.8026 (mtpp) cc_final: 0.7777 (ttmm) REVERT: b 286 ASN cc_start: 0.8170 (t0) cc_final: 0.7816 (t0) REVERT: b 295 GLU cc_start: 0.7959 (tp30) cc_final: 0.7644 (tp30) REVERT: b 296 GLN cc_start: 0.8486 (tm-30) cc_final: 0.8076 (tm-30) REVERT: b 308 HIS cc_start: 0.8365 (OUTLIER) cc_final: 0.8113 (t70) REVERT: b 315 GLU cc_start: 0.7602 (tp30) cc_final: 0.7350 (tp30) REVERT: b 351 GLN cc_start: 0.6952 (tp40) cc_final: 0.6452 (tp40) REVERT: b 375 GLN cc_start: 0.7489 (mm-40) cc_final: 0.7049 (mm-40) REVERT: b 396 LYS cc_start: 0.8703 (ptmm) cc_final: 0.8397 (ptpp) REVERT: b 397 GLU cc_start: 0.7761 (tp30) cc_final: 0.7428 (tm-30) REVERT: b 411 MET cc_start: 0.8719 (mtp) cc_final: 0.8390 (mtp) REVERT: b 418 GLU cc_start: 0.7043 (mm-30) cc_final: 0.6705 (mm-30) REVERT: b 450 PHE cc_start: 0.8204 (m-80) cc_final: 0.7975 (m-80) REVERT: b 495 ARG cc_start: 0.8578 (ttm-80) cc_final: 0.8298 (ttm-80) REVERT: b 520 ARG cc_start: 0.6712 (ttm-80) cc_final: 0.6276 (mtm-85) REVERT: d 26 ILE cc_start: 0.8055 (pt) cc_final: 0.7798 (mt) REVERT: d 45 ASP cc_start: 0.6744 (t0) cc_final: 0.6324 (t0) REVERT: d 47 MET cc_start: 0.7908 (ttm) cc_final: 0.7540 (ttm) REVERT: d 86 ASP cc_start: 0.8616 (t0) cc_final: 0.8349 (t0) REVERT: d 166 TYR cc_start: 0.8645 (m-80) cc_final: 0.8418 (m-80) REVERT: d 199 LYS cc_start: 0.8612 (mmmt) cc_final: 0.8247 (mmmm) REVERT: d 200 VAL cc_start: 0.8886 (t) cc_final: 0.8676 (p) REVERT: d 217 GLN cc_start: 0.8357 (OUTLIER) cc_final: 0.8029 (mp10) REVERT: d 231 LYS cc_start: 0.8847 (ttmm) cc_final: 0.8362 (mtmm) REVERT: d 258 ARG cc_start: 0.8493 (mtm110) cc_final: 0.8222 (ptp90) REVERT: d 322 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7668 (mm-30) REVERT: d 326 LYS cc_start: 0.9011 (ttpp) cc_final: 0.8386 (tptt) REVERT: d 335 ASP cc_start: 0.7491 (t0) cc_final: 0.6995 (p0) REVERT: d 389 GLU cc_start: 0.7445 (tp30) cc_final: 0.6817 (tp30) REVERT: d 404 LEU cc_start: 0.8532 (tp) cc_final: 0.8268 (tt) REVERT: d 442 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7614 (mm-30) REVERT: d 461 ASN cc_start: 0.8075 (t0) cc_final: 0.7574 (t0) REVERT: d 472 LYS cc_start: 0.8112 (mtpt) cc_final: 0.7796 (mtpp) REVERT: d 495 GLU cc_start: 0.8048 (mm-30) cc_final: 0.7641 (mm-30) REVERT: e 33 LYS cc_start: 0.8391 (OUTLIER) cc_final: 0.8190 (ptpp) REVERT: e 34 ASP cc_start: 0.6708 (t0) cc_final: 0.6426 (t0) REVERT: e 39 LYS cc_start: 0.8682 (mttt) cc_final: 0.8128 (mttt) REVERT: e 108 SER cc_start: 0.8720 (OUTLIER) cc_final: 0.8456 (m) REVERT: e 112 ASP cc_start: 0.7978 (t70) cc_final: 0.7720 (t0) REVERT: e 155 LYS cc_start: 0.8391 (mmmm) cc_final: 0.8084 (mmmm) REVERT: e 160 LYS cc_start: 0.8632 (tppt) cc_final: 0.8163 (tptp) REVERT: e 179 PHE cc_start: 0.8398 (OUTLIER) cc_final: 0.7734 (t80) REVERT: e 185 LYS cc_start: 0.8312 (mttt) cc_final: 0.7979 (mmmm) REVERT: e 248 ASP cc_start: 0.7032 (p0) cc_final: 0.6746 (p0) REVERT: e 268 LYS cc_start: 0.8568 (mmtt) cc_final: 0.8325 (mmmt) REVERT: e 297 LYS cc_start: 0.8556 (ttmm) cc_final: 0.8320 (ttmm) REVERT: e 310 ILE cc_start: 0.7588 (OUTLIER) cc_final: 0.7215 (mm) REVERT: e 311 ASP cc_start: 0.7553 (m-30) cc_final: 0.6875 (m-30) REVERT: e 312 ASP cc_start: 0.8276 (t70) cc_final: 0.8054 (t0) REVERT: e 315 LYS cc_start: 0.8751 (mtpt) cc_final: 0.8425 (mmtt) REVERT: e 327 PHE cc_start: 0.9285 (OUTLIER) cc_final: 0.8874 (m-80) REVERT: e 339 ASP cc_start: 0.7649 (t0) cc_final: 0.7394 (t0) REVERT: e 349 GLN cc_start: 0.8791 (tm-30) cc_final: 0.8505 (tm-30) REVERT: e 352 GLU cc_start: 0.7650 (tp30) cc_final: 0.7357 (tp30) REVERT: e 381 TYR cc_start: 0.8725 (p90) cc_final: 0.8265 (p90) REVERT: e 389 LYS cc_start: 0.8442 (ptpp) cc_final: 0.8036 (ptpp) REVERT: e 396 GLU cc_start: 0.7061 (mt-10) cc_final: 0.6709 (mt-10) REVERT: e 436 ASP cc_start: 0.7596 (t0) cc_final: 0.7317 (t0) REVERT: e 457 GLU cc_start: 0.7603 (mm-30) cc_final: 0.7287 (mm-30) REVERT: e 470 ARG cc_start: 0.7944 (mtt90) cc_final: 0.7686 (mtm-85) REVERT: e 490 ASP cc_start: 0.7729 (t0) cc_final: 0.7380 (t0) REVERT: e 503 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8005 (mm) REVERT: e 522 MET cc_start: 0.8583 (mmt) cc_final: 0.8364 (mmt) REVERT: e 528 VAL cc_start: 0.8366 (t) cc_final: 0.7922 (m) REVERT: e 544 LEU cc_start: 0.8471 (tp) cc_final: 0.8220 (tp) REVERT: g 5 VAL cc_start: 0.8001 (OUTLIER) cc_final: 0.7609 (p) REVERT: g 78 MET cc_start: 0.8687 (mmm) cc_final: 0.8382 (mmm) REVERT: g 86 ASP cc_start: 0.8296 (t0) cc_final: 0.7956 (t0) REVERT: g 102 GLU cc_start: 0.7512 (tp30) cc_final: 0.6289 (tp30) REVERT: g 113 GLU cc_start: 0.7653 (tt0) cc_final: 0.7424 (tt0) REVERT: g 115 ASN cc_start: 0.8628 (t0) cc_final: 0.8427 (t0) REVERT: g 154 LEU cc_start: 0.8419 (OUTLIER) cc_final: 0.8041 (tt) REVERT: g 223 VAL cc_start: 0.8781 (t) cc_final: 0.8533 (p) REVERT: g 262 GLU cc_start: 0.7148 (mt-10) cc_final: 0.6743 (mt-10) REVERT: g 265 LYS cc_start: 0.8900 (mtmm) cc_final: 0.8462 (mtmm) REVERT: g 278 GLU cc_start: 0.7819 (tt0) cc_final: 0.7532 (tt0) REVERT: g 283 MET cc_start: 0.7868 (ttm) cc_final: 0.7663 (ttm) REVERT: g 356 LYS cc_start: 0.8134 (tmmt) cc_final: 0.7911 (tttp) REVERT: g 451 GLU cc_start: 0.7349 (tp30) cc_final: 0.7062 (tp30) REVERT: g 455 ASN cc_start: 0.8376 (m110) cc_final: 0.7838 (m-40) REVERT: g 460 MET cc_start: 0.8286 (OUTLIER) cc_final: 0.7521 (mtp) REVERT: g 480 GLU cc_start: 0.7797 (mp0) cc_final: 0.7366 (mp0) REVERT: g 489 GLU cc_start: 0.7787 (mm-30) cc_final: 0.7502 (mm-30) REVERT: g 498 GLN cc_start: 0.8201 (pm20) cc_final: 0.7935 (pm20) REVERT: g 499 GLN cc_start: 0.8565 (pp30) cc_final: 0.8093 (pp30) REVERT: g 503 GLN cc_start: 0.8016 (tp-100) cc_final: 0.7609 (tm-30) REVERT: g 529 SER cc_start: 0.8631 (m) cc_final: 0.8196 (p) REVERT: h 59 LYS cc_start: 0.8988 (mmmm) cc_final: 0.8769 (mmmm) REVERT: h 65 ASP cc_start: 0.8538 (p0) cc_final: 0.8193 (p0) REVERT: h 76 VAL cc_start: 0.8683 (t) cc_final: 0.8398 (m) REVERT: h 107 GLU cc_start: 0.7784 (tp30) cc_final: 0.7337 (tp30) REVERT: h 110 LYS cc_start: 0.8643 (ttmm) cc_final: 0.8401 (ttmm) REVERT: h 142 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7212 (mt-10) REVERT: h 166 MET cc_start: 0.8555 (mmm) cc_final: 0.8204 (mmm) REVERT: h 184 ASP cc_start: 0.8049 (m-30) cc_final: 0.7367 (m-30) REVERT: h 197 LYS cc_start: 0.8541 (mtpt) cc_final: 0.8188 (mtpt) REVERT: h 258 GLU cc_start: 0.7235 (tt0) cc_final: 0.6905 (tt0) REVERT: h 262 GLU cc_start: 0.7374 (OUTLIER) cc_final: 0.7121 (mm-30) REVERT: h 264 VAL cc_start: 0.9288 (t) cc_final: 0.9079 (p) REVERT: h 280 GLU cc_start: 0.7486 (tm-30) cc_final: 0.7254 (tm-30) REVERT: h 286 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7857 (tm-30) REVERT: h 324 ASN cc_start: 0.8072 (t0) cc_final: 0.7768 (t0) REVERT: h 327 ILE cc_start: 0.8779 (mm) cc_final: 0.8422 (tt) REVERT: h 333 SER cc_start: 0.8836 (m) cc_final: 0.8622 (p) REVERT: h 372 LYS cc_start: 0.8830 (mmtp) cc_final: 0.8577 (mmmm) REVERT: h 417 GLU cc_start: 0.7353 (mp0) cc_final: 0.6843 (mp0) REVERT: h 447 GLU cc_start: 0.7770 (tt0) cc_final: 0.7337 (tt0) REVERT: h 490 ASP cc_start: 0.8313 (t0) cc_final: 0.7960 (t0) REVERT: h 494 LYS cc_start: 0.8509 (mmtm) cc_final: 0.8025 (mmtm) REVERT: h 497 TRP cc_start: 0.8904 (m-10) cc_final: 0.8666 (m-10) REVERT: h 498 GLU cc_start: 0.7568 (mt-10) cc_final: 0.7285 (mt-10) REVERT: p 66 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7365 (mt-10) REVERT: p 92 GLU cc_start: 0.8068 (mt-10) cc_final: 0.7692 (mt-10) REVERT: p 95 LYS cc_start: 0.9069 (mttt) cc_final: 0.8781 (mttt) REVERT: p 104 LYS cc_start: 0.8670 (tptm) cc_final: 0.8449 (tptm) REVERT: p 170 VAL cc_start: 0.8181 (t) cc_final: 0.7571 (p) REVERT: p 185 ASN cc_start: 0.8463 (m-40) cc_final: 0.8180 (m-40) REVERT: p 196 GLU cc_start: 0.7303 (mt-10) cc_final: 0.7036 (mt-10) REVERT: p 199 LYS cc_start: 0.8134 (tptt) cc_final: 0.7931 (tptt) REVERT: p 200 ASN cc_start: 0.8538 (t0) cc_final: 0.8176 (t0) REVERT: p 201 MET cc_start: 0.8150 (OUTLIER) cc_final: 0.7565 (tmm) REVERT: p 213 LYS cc_start: 0.8238 (mttt) cc_final: 0.8031 (mptt) REVERT: p 218 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.8083 (tt0) REVERT: p 227 VAL cc_start: 0.8275 (t) cc_final: 0.7891 (p) REVERT: q 7 GLN cc_start: 0.8391 (tm-30) cc_final: 0.7892 (tm-30) REVERT: q 18 TYR cc_start: 0.8205 (m-80) cc_final: 0.7651 (m-10) REVERT: q 61 LYS cc_start: 0.8115 (ttpp) cc_final: 0.7747 (ttpp) REVERT: q 62 ILE cc_start: 0.8468 (mt) cc_final: 0.8259 (mt) REVERT: q 91 GLN cc_start: 0.8593 (tt0) cc_final: 0.8205 (tt0) REVERT: q 109 GLU cc_start: 0.7632 (tp30) cc_final: 0.7403 (tp30) REVERT: q 113 VAL cc_start: 0.9001 (OUTLIER) cc_final: 0.8760 (p) REVERT: q 141 GLU cc_start: 0.7318 (tp30) cc_final: 0.6746 (tp30) REVERT: q 144 GLU cc_start: 0.7595 (mp0) cc_final: 0.7059 (mp0) REVERT: q 179 SER cc_start: 0.8632 (m) cc_final: 0.8337 (t) REVERT: q 282 LYS cc_start: 0.8879 (mmmm) cc_final: 0.8656 (mmmm) REVERT: q 293 ASP cc_start: 0.7290 (m-30) cc_final: 0.6919 (m-30) REVERT: q 297 GLU cc_start: 0.7657 (mm-30) cc_final: 0.6935 (tm-30) REVERT: q 307 GLU cc_start: 0.7172 (tp30) cc_final: 0.6790 (tp30) REVERT: q 330 ARG cc_start: 0.7442 (mtm180) cc_final: 0.7221 (mtm180) REVERT: q 356 GLU cc_start: 0.6979 (tp30) cc_final: 0.6496 (tp30) REVERT: q 361 MET cc_start: 0.8149 (pmm) cc_final: 0.7791 (pmm) REVERT: q 381 THR cc_start: 0.5727 (OUTLIER) cc_final: 0.5507 (t) REVERT: q 409 LYS cc_start: 0.8574 (tttp) cc_final: 0.8191 (tppt) REVERT: q 473 GLU cc_start: 0.8159 (tp30) cc_final: 0.7879 (tp30) REVERT: q 515 GLU cc_start: 0.7955 (mp0) cc_final: 0.7600 (mp0) REVERT: q 518 TYR cc_start: 0.9193 (m-80) cc_final: 0.8979 (m-80) REVERT: z 15 ARG cc_start: 0.8424 (mtm110) cc_final: 0.8075 (ptp90) REVERT: z 48 ASP cc_start: 0.8422 (m-30) cc_final: 0.8154 (p0) REVERT: z 85 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7421 (tt0) REVERT: z 100 GLU cc_start: 0.7722 (tp30) cc_final: 0.7360 (tp30) REVERT: z 120 ASP cc_start: 0.7938 (m-30) cc_final: 0.7658 (m-30) REVERT: z 131 LYS cc_start: 0.8331 (mmmm) cc_final: 0.8076 (ttmm) REVERT: z 134 ASP cc_start: 0.7614 (p0) cc_final: 0.6865 (p0) REVERT: z 135 GLU cc_start: 0.7759 (mm-30) cc_final: 0.7385 (mm-30) REVERT: z 151 LEU cc_start: 0.8362 (mt) cc_final: 0.8112 (mm) REVERT: z 199 MET cc_start: 0.7867 (ptm) cc_final: 0.7653 (ptm) REVERT: z 205 LYS cc_start: 0.8943 (ptpp) cc_final: 0.8652 (ptpp) REVERT: z 211 LYS cc_start: 0.8901 (tppt) cc_final: 0.8426 (mmmm) REVERT: z 213 LEU cc_start: 0.8187 (tp) cc_final: 0.7970 (tp) REVERT: z 217 HIS cc_start: 0.7727 (OUTLIER) cc_final: 0.6826 (m-70) REVERT: z 257 ASP cc_start: 0.8332 (t0) cc_final: 0.7994 (t0) REVERT: z 271 ASP cc_start: 0.7636 (m-30) cc_final: 0.7172 (m-30) REVERT: z 299 LYS cc_start: 0.8147 (mttt) cc_final: 0.7747 (mttm) REVERT: z 355 TYR cc_start: 0.8750 (p90) cc_final: 0.8127 (p90) REVERT: z 357 GLU cc_start: 0.7194 (mt-10) cc_final: 0.6416 (mt-10) REVERT: z 358 THR cc_start: 0.8907 (m) cc_final: 0.8625 (p) REVERT: z 410 ASN cc_start: 0.8378 (OUTLIER) cc_final: 0.7915 (p0) REVERT: z 465 ASP cc_start: 0.7394 (t70) cc_final: 0.7099 (t0) REVERT: z 472 MET cc_start: 0.7595 (OUTLIER) cc_final: 0.7358 (mtp) REVERT: z 499 CYS cc_start: 0.7959 (p) cc_final: 0.7599 (p) REVERT: z 500 ASP cc_start: 0.7586 (t0) cc_final: 0.6985 (t70) outliers start: 381 outliers final: 226 residues processed: 2602 average time/residue: 0.7125 time to fit residues: 3049.8517 Evaluate side-chains 2549 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 2291 time to evaluate : 6.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 ASP Chi-restraints excluded: chain A residue 126 ILE Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 205 VAL Chi-restraints excluded: chain A residue 252 GLN Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 298 THR Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain A residue 368 ASP Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 108 LYS Chi-restraints excluded: chain B residue 146 LYS Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 359 CYS Chi-restraints excluded: chain B residue 360 LYS Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 393 GLN Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain B residue 487 ILE Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 190 ASP Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 242 SER Chi-restraints excluded: chain D residue 283 CYS Chi-restraints excluded: chain D residue 290 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 340 THR Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 376 SER Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain E residue 27 ARG Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 191 LYS Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 291 SER Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 452 LEU Chi-restraints excluded: chain E residue 457 GLU Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain G residue 183 ARG Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 283 MET Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 456 LEU Chi-restraints excluded: chain H residue 33 CYS Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain H residue 121 SER Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 169 LYS Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 277 LEU Chi-restraints excluded: chain H residue 324 ASN Chi-restraints excluded: chain H residue 366 GLN Chi-restraints excluded: chain H residue 374 CYS Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain H residue 498 GLU Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain P residue 98 GLU Chi-restraints excluded: chain P residue 108 ASN Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain P residue 175 ASN Chi-restraints excluded: chain P residue 180 ASN Chi-restraints excluded: chain P residue 236 MET Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 151 THR Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 155 ASP Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 284 ILE Chi-restraints excluded: chain Q residue 287 MET Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 310 LEU Chi-restraints excluded: chain Q residue 341 LEU Chi-restraints excluded: chain Q residue 350 GLU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 507 GLU Chi-restraints excluded: chain Q residue 511 ASP Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Z residue 35 THR Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 163 ASP Chi-restraints excluded: chain Z residue 321 LYS Chi-restraints excluded: chain Z residue 363 LYS Chi-restraints excluded: chain Z residue 384 THR Chi-restraints excluded: chain Z residue 430 ASN Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 527 LEU Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 5 PHE Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 149 ASP Chi-restraints excluded: chain a residue 169 ILE Chi-restraints excluded: chain a residue 188 LYS Chi-restraints excluded: chain a residue 189 THR Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 241 ASN Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 362 VAL Chi-restraints excluded: chain a residue 375 LYS Chi-restraints excluded: chain a residue 398 MET Chi-restraints excluded: chain a residue 402 LEU Chi-restraints excluded: chain a residue 414 GLU Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 440 VAL Chi-restraints excluded: chain a residue 456 LEU Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 535 CYS Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 226 ILE Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain b residue 248 THR Chi-restraints excluded: chain b residue 253 ASP Chi-restraints excluded: chain b residue 254 SER Chi-restraints excluded: chain b residue 257 LYS Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 308 HIS Chi-restraints excluded: chain b residue 317 LEU Chi-restraints excluded: chain b residue 334 LYS Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 398 THR Chi-restraints excluded: chain b residue 406 CYS Chi-restraints excluded: chain b residue 416 ASP Chi-restraints excluded: chain d residue 35 ILE Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 217 GLN Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 260 MET Chi-restraints excluded: chain d residue 280 LYS Chi-restraints excluded: chain d residue 298 ASN Chi-restraints excluded: chain d residue 311 MET Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 342 ASP Chi-restraints excluded: chain d residue 348 ASP Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain d residue 467 THR Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 498 LEU Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 47 LYS Chi-restraints excluded: chain e residue 108 SER Chi-restraints excluded: chain e residue 109 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 188 LEU Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 310 ILE Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 414 MET Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 489 LEU Chi-restraints excluded: chain e residue 492 ILE Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 525 LEU Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 70 VAL Chi-restraints excluded: chain g residue 137 LYS Chi-restraints excluded: chain g residue 154 LEU Chi-restraints excluded: chain g residue 215 LEU Chi-restraints excluded: chain g residue 243 VAL Chi-restraints excluded: chain g residue 259 THR Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain g residue 460 MET Chi-restraints excluded: chain g residue 462 VAL Chi-restraints excluded: chain g residue 512 ILE Chi-restraints excluded: chain g residue 540 PHE Chi-restraints excluded: chain h residue 131 LYS Chi-restraints excluded: chain h residue 147 ILE Chi-restraints excluded: chain h residue 204 ILE Chi-restraints excluded: chain h residue 210 GLU Chi-restraints excluded: chain h residue 230 GLU Chi-restraints excluded: chain h residue 262 GLU Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 459 PHE Chi-restraints excluded: chain h residue 488 ILE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 84 LEU Chi-restraints excluded: chain p residue 99 VAL Chi-restraints excluded: chain p residue 136 VAL Chi-restraints excluded: chain p residue 142 LEU Chi-restraints excluded: chain p residue 166 GLU Chi-restraints excluded: chain p residue 189 LEU Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 204 LEU Chi-restraints excluded: chain p residue 207 LEU Chi-restraints excluded: chain p residue 218 GLU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 224 VAL Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 67 ASP Chi-restraints excluded: chain q residue 113 VAL Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 229 ASN Chi-restraints excluded: chain q residue 259 THR Chi-restraints excluded: chain q residue 262 LYS Chi-restraints excluded: chain q residue 326 LYS Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 381 THR Chi-restraints excluded: chain q residue 390 THR Chi-restraints excluded: chain q residue 436 LYS Chi-restraints excluded: chain q residue 474 VAL Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 52 ASN Chi-restraints excluded: chain z residue 167 THR Chi-restraints excluded: chain z residue 217 HIS Chi-restraints excluded: chain z residue 268 LYS Chi-restraints excluded: chain z residue 410 ASN Chi-restraints excluded: chain z residue 467 LEU Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 474 GLU Chi-restraints excluded: chain z residue 502 THR Chi-restraints excluded: chain z residue 527 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 881 random chunks: chunk 286 optimal weight: 4.9990 chunk 766 optimal weight: 3.9990 chunk 168 optimal weight: 0.9990 chunk 499 optimal weight: 4.9990 chunk 210 optimal weight: 1.9990 chunk 852 optimal weight: 0.9980 chunk 707 optimal weight: 0.6980 chunk 394 optimal weight: 7.9990 chunk 70 optimal weight: 3.9990 chunk 281 optimal weight: 0.4980 chunk 447 optimal weight: 3.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 252 GLN B 79 ASN B 112 GLN D 461 ASN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 337 GLN ** E 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 465 ASN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 8 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 91 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 28 GLN ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 481 HIS a 485 GLN b 194 GLN ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 393 GLN ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 553 ASN g 62 HIS g 274 GLN ** g 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 245 ASN h 345 HIS h 452 GLN h 466 ASN q 39 HIS q 129 GLN ** z 217 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 329 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7749 moved from start: 0.6270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 69414 Z= 0.199 Angle : 0.626 11.845 93671 Z= 0.303 Chirality : 0.043 0.201 11131 Planarity : 0.004 0.064 12004 Dihedral : 5.921 146.739 9582 Min Nonbonded Distance : 1.686 Molprobity Statistics. All-atom Clashscore : 11.09 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.87 % Favored : 96.09 % Rotamer: Outliers : 4.30 % Allowed : 22.33 % Favored : 73.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.82 % 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: 8830 helix: 0.91 (0.08), residues: 4277 sheet: -0.61 (0.16), residues: 1002 loop : -1.11 (0.10), residues: 3551 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 345 HIS 0.013 0.001 HIS z 217 PHE 0.018 0.001 PHE H 459 TYR 0.020 0.001 TYR z 510 ARG 0.010 0.001 ARG b 266 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2662 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 2338 time to evaluate : 6.420 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 119 LYS cc_start: 0.8509 (mmmm) cc_final: 0.8081 (mmmt) REVERT: A 126 ILE cc_start: 0.8483 (OUTLIER) cc_final: 0.8120 (mt) REVERT: A 134 ARG cc_start: 0.8107 (ttp80) cc_final: 0.7714 (ttp80) REVERT: A 177 SER cc_start: 0.8742 (m) cc_final: 0.8444 (p) REVERT: A 211 LYS cc_start: 0.8501 (mtmm) cc_final: 0.8067 (mtmt) REVERT: A 231 GLN cc_start: 0.7939 (mm-40) cc_final: 0.7633 (mm-40) REVERT: A 250 ASN cc_start: 0.8178 (p0) cc_final: 0.7846 (p0) REVERT: A 266 ASP cc_start: 0.7998 (t0) cc_final: 0.7786 (t0) REVERT: A 271 GLU cc_start: 0.7967 (tt0) cc_final: 0.7712 (tm-30) REVERT: A 272 GLN cc_start: 0.8725 (mm110) cc_final: 0.8488 (mm-40) REVERT: A 280 ILE cc_start: 0.8785 (tt) cc_final: 0.8517 (tp) REVERT: A 322 LYS cc_start: 0.8523 (mtmm) cc_final: 0.8178 (mtmm) REVERT: A 325 ASP cc_start: 0.7737 (p0) cc_final: 0.7209 (p0) REVERT: A 349 THR cc_start: 0.8031 (t) cc_final: 0.7774 (p) REVERT: A 404 ASP cc_start: 0.7598 (m-30) cc_final: 0.7303 (t0) REVERT: A 410 LYS cc_start: 0.6302 (ttmt) cc_final: 0.6039 (tttm) REVERT: A 445 GLN cc_start: 0.8146 (tm-30) cc_final: 0.7776 (tp40) REVERT: A 450 GLU cc_start: 0.7754 (mm-30) cc_final: 0.7359 (mm-30) REVERT: A 506 ARG cc_start: 0.8273 (mtm110) cc_final: 0.7831 (mtm110) REVERT: A 508 LYS cc_start: 0.8482 (ptpp) cc_final: 0.8019 (ptpp) REVERT: A 519 GLU cc_start: 0.7336 (mt-10) cc_final: 0.6617 (mt-10) REVERT: A 542 ASP cc_start: 0.8240 (t0) cc_final: 0.7874 (t0) REVERT: B 11 THR cc_start: 0.8463 (m) cc_final: 0.7803 (p) REVERT: B 24 VAL cc_start: 0.8331 (m) cc_final: 0.8124 (p) REVERT: B 31 ASP cc_start: 0.7435 (m-30) cc_final: 0.6889 (m-30) REVERT: B 47 GLN cc_start: 0.7578 (tp-100) cc_final: 0.7214 (tp-100) REVERT: B 55 MET cc_start: 0.8073 (tmm) cc_final: 0.7827 (ttp) REVERT: B 107 GLU cc_start: 0.7998 (tt0) cc_final: 0.7698 (tt0) REVERT: B 151 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7239 (mm-30) REVERT: B 175 GLU cc_start: 0.7280 (tp30) cc_final: 0.6541 (tp30) REVERT: B 202 LYS cc_start: 0.8580 (ttmm) cc_final: 0.8024 (ttmm) REVERT: B 205 ASP cc_start: 0.7953 (m-30) cc_final: 0.7569 (m-30) REVERT: B 207 PHE cc_start: 0.9009 (p90) cc_final: 0.8551 (p90) REVERT: B 231 ILE cc_start: 0.8783 (mt) cc_final: 0.8397 (mm) REVERT: B 249 LYS cc_start: 0.8311 (mttt) cc_final: 0.8078 (mttp) REVERT: B 308 HIS cc_start: 0.8613 (t-90) cc_final: 0.8338 (t70) REVERT: B 379 GLU cc_start: 0.7550 (tp30) cc_final: 0.6660 (tp30) REVERT: B 473 ASP cc_start: 0.8020 (t0) cc_final: 0.7393 (t0) REVERT: B 506 GLU cc_start: 0.7896 (tm-30) cc_final: 0.7677 (tm-30) REVERT: B 512 ASP cc_start: 0.7718 (p0) cc_final: 0.7498 (p0) REVERT: D 44 MET cc_start: 0.8286 (mmm) cc_final: 0.7880 (mmm) REVERT: D 80 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7445 (mt-10) REVERT: D 125 GLN cc_start: 0.8579 (mm110) cc_final: 0.8173 (mm-40) REVERT: D 179 LEU cc_start: 0.8053 (tp) cc_final: 0.7807 (tp) REVERT: D 205 ASP cc_start: 0.8247 (t70) cc_final: 0.7933 (t0) REVERT: D 206 ASP cc_start: 0.7955 (m-30) cc_final: 0.7714 (m-30) REVERT: D 279 LYS cc_start: 0.8829 (mmmt) cc_final: 0.8611 (mmmm) REVERT: D 317 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.6908 (tm-30) REVERT: D 319 GLU cc_start: 0.7743 (mm-30) cc_final: 0.7253 (mm-30) REVERT: D 351 GLU cc_start: 0.7242 (tt0) cc_final: 0.6997 (tt0) REVERT: D 352 GLU cc_start: 0.7347 (tt0) cc_final: 0.7124 (tt0) REVERT: D 353 ILE cc_start: 0.7908 (pt) cc_final: 0.7238 (pt) REVERT: D 391 GLU cc_start: 0.7517 (tt0) cc_final: 0.7314 (tt0) REVERT: D 418 GLU cc_start: 0.7785 (mp0) cc_final: 0.7366 (tp30) REVERT: D 427 LYS cc_start: 0.8898 (tttt) cc_final: 0.8529 (ttmt) REVERT: D 441 GLN cc_start: 0.8348 (mm-40) cc_final: 0.7983 (mm-40) REVERT: D 471 SER cc_start: 0.8319 (m) cc_final: 0.7835 (p) REVERT: D 472 LYS cc_start: 0.8189 (mttt) cc_final: 0.7769 (mttm) REVERT: D 490 THR cc_start: 0.8860 (t) cc_final: 0.8428 (p) REVERT: D 494 GLU cc_start: 0.7560 (tt0) cc_final: 0.7333 (tt0) REVERT: E 33 LYS cc_start: 0.8706 (tttm) cc_final: 0.8230 (ttmm) REVERT: E 80 GLU cc_start: 0.7555 (tt0) cc_final: 0.7340 (tt0) REVERT: E 113 ASP cc_start: 0.7837 (p0) cc_final: 0.7628 (p0) REVERT: E 155 LYS cc_start: 0.8207 (mtmt) cc_final: 0.7855 (mtmm) REVERT: E 159 SER cc_start: 0.8300 (m) cc_final: 0.8000 (p) REVERT: E 160 LYS cc_start: 0.8322 (ttpp) cc_final: 0.7918 (ttpp) REVERT: E 163 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7537 (mt-10) REVERT: E 192 ILE cc_start: 0.8874 (OUTLIER) cc_final: 0.8398 (tp) REVERT: E 202 GLU cc_start: 0.7768 (mm-30) cc_final: 0.7542 (mm-30) REVERT: E 206 GLU cc_start: 0.7445 (mm-30) cc_final: 0.7221 (mm-30) REVERT: E 246 ASP cc_start: 0.7887 (m-30) cc_final: 0.7539 (m-30) REVERT: E 282 LYS cc_start: 0.8862 (tptt) cc_final: 0.8578 (mmmm) REVERT: E 286 LYS cc_start: 0.8582 (mtmt) cc_final: 0.8086 (mtpp) REVERT: E 288 ASP cc_start: 0.7742 (m-30) cc_final: 0.7500 (m-30) REVERT: E 308 GLU cc_start: 0.7633 (tt0) cc_final: 0.7387 (tt0) REVERT: E 330 GLU cc_start: 0.8034 (tp30) cc_final: 0.7511 (tp30) REVERT: E 379 ARG cc_start: 0.8398 (ptt-90) cc_final: 0.7671 (ptt-90) REVERT: E 396 GLU cc_start: 0.6982 (mt-10) cc_final: 0.6125 (mt-10) REVERT: E 418 GLU cc_start: 0.7514 (tp30) cc_final: 0.7142 (tp30) REVERT: E 466 GLN cc_start: 0.8455 (tt0) cc_final: 0.8021 (tt0) REVERT: E 470 ARG cc_start: 0.8412 (tpp80) cc_final: 0.7916 (mmt90) REVERT: E 485 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7312 (mt-10) REVERT: E 496 SER cc_start: 0.8588 (t) cc_final: 0.8205 (m) REVERT: E 504 LYS cc_start: 0.8000 (ttpp) cc_final: 0.7728 (ttpp) REVERT: E 536 GLN cc_start: 0.8307 (tp40) cc_final: 0.7669 (mm-40) REVERT: G 8 MET cc_start: 0.5979 (pmm) cc_final: 0.5723 (pmm) REVERT: G 18 ARG cc_start: 0.7906 (tpp80) cc_final: 0.7643 (mmm-85) REVERT: G 33 ASP cc_start: 0.8157 (t0) cc_final: 0.7942 (t0) REVERT: G 66 ARG cc_start: 0.8486 (ttm-80) cc_final: 0.8147 (ttp80) REVERT: G 67 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7392 (mm-30) REVERT: G 69 ASP cc_start: 0.7639 (t0) cc_final: 0.7090 (p0) REVERT: G 78 MET cc_start: 0.8300 (tpp) cc_final: 0.8054 (tpp) REVERT: G 80 GLU cc_start: 0.7958 (mm-30) cc_final: 0.7512 (mm-30) REVERT: G 86 ASP cc_start: 0.8477 (t0) cc_final: 0.8020 (t0) REVERT: G 87 GLU cc_start: 0.7429 (mp0) cc_final: 0.6976 (mp0) REVERT: G 127 LYS cc_start: 0.8023 (mppt) cc_final: 0.7780 (mppt) REVERT: G 137 LYS cc_start: 0.8697 (OUTLIER) cc_final: 0.8351 (ttpp) REVERT: G 151 MET cc_start: 0.8513 (tpp) cc_final: 0.8050 (mmm) REVERT: G 152 LYS cc_start: 0.8530 (mttt) cc_final: 0.8230 (mttm) REVERT: G 153 LYS cc_start: 0.8325 (ptpp) cc_final: 0.7805 (ptpp) REVERT: G 173 GLU cc_start: 0.7775 (tp30) cc_final: 0.6457 (tp30) REVERT: G 177 ASP cc_start: 0.8045 (m-30) cc_final: 0.6297 (m-30) REVERT: G 234 MET cc_start: 0.8237 (mmm) cc_final: 0.7462 (mmm) REVERT: G 247 ASP cc_start: 0.8121 (t0) cc_final: 0.7553 (t0) REVERT: G 269 TRP cc_start: 0.8157 (OUTLIER) cc_final: 0.5878 (t60) REVERT: G 298 GLU cc_start: 0.7603 (tt0) cc_final: 0.7093 (tt0) REVERT: G 299 LYS cc_start: 0.8107 (mmtm) cc_final: 0.7770 (mmtp) REVERT: G 322 LYS cc_start: 0.8096 (ptmm) cc_final: 0.7712 (ptpp) REVERT: G 330 ARG cc_start: 0.8243 (mmm-85) cc_final: 0.7749 (mmm-85) REVERT: G 493 GLN cc_start: 0.7857 (pp30) cc_final: 0.7410 (pp30) REVERT: G 518 GLN cc_start: 0.8454 (mt0) cc_final: 0.8145 (mt0) REVERT: G 561 GLU cc_start: 0.7453 (mt-10) cc_final: 0.7133 (mt-10) REVERT: G 575 GLU cc_start: 0.7564 (mm-30) cc_final: 0.7233 (mm-30) REVERT: G 578 CYS cc_start: 0.8007 (m) cc_final: 0.7406 (m) REVERT: H 25 GLN cc_start: 0.4608 (pm20) cc_final: 0.3813 (tm-30) REVERT: H 63 SER cc_start: 0.8168 (t) cc_final: 0.7571 (m) REVERT: H 111 GLU cc_start: 0.8085 (tp30) cc_final: 0.7686 (mm-30) REVERT: H 131 LYS cc_start: 0.8250 (tptt) cc_final: 0.7908 (tptp) REVERT: H 169 LYS cc_start: 0.7935 (OUTLIER) cc_final: 0.7612 (ptpp) REVERT: H 179 VAL cc_start: 0.8703 (t) cc_final: 0.8413 (p) REVERT: H 221 LYS cc_start: 0.8117 (mtpt) cc_final: 0.7810 (mtpp) REVERT: H 235 LYS cc_start: 0.8278 (mptt) cc_final: 0.8021 (mptt) REVERT: H 247 GLU cc_start: 0.7489 (tt0) cc_final: 0.7100 (tt0) REVERT: H 322 ASP cc_start: 0.8554 (t0) cc_final: 0.8336 (t70) REVERT: H 342 LYS cc_start: 0.8386 (mmtt) cc_final: 0.7974 (mmtt) REVERT: H 372 LYS cc_start: 0.8432 (mmmm) cc_final: 0.7634 (mmmm) REVERT: H 374 CYS cc_start: 0.6720 (OUTLIER) cc_final: 0.6211 (t) REVERT: H 388 GLU cc_start: 0.7919 (mm-30) cc_final: 0.7670 (tp30) REVERT: H 407 LYS cc_start: 0.8669 (mptt) cc_final: 0.8274 (mmtm) REVERT: H 419 GLU cc_start: 0.7764 (tp30) cc_final: 0.7484 (tp30) REVERT: H 447 GLU cc_start: 0.7992 (pt0) cc_final: 0.7597 (pp20) REVERT: H 463 GLU cc_start: 0.7648 (tt0) cc_final: 0.7398 (tt0) REVERT: H 470 LEU cc_start: 0.8620 (mt) cc_final: 0.8412 (mm) REVERT: H 494 LYS cc_start: 0.8410 (mptt) cc_final: 0.8178 (mppt) REVERT: H 521 ASP cc_start: 0.8279 (p0) cc_final: 0.7999 (p0) REVERT: P 80 LYS cc_start: 0.8625 (mtpt) cc_final: 0.7935 (mtpt) REVERT: P 110 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7401 (mm-30) REVERT: P 155 HIS cc_start: 0.8494 (t70) cc_final: 0.8197 (t70) REVERT: P 183 GLU cc_start: 0.7381 (mt-10) cc_final: 0.7156 (mt-10) REVERT: P 193 TYR cc_start: 0.8453 (t80) cc_final: 0.8052 (t80) REVERT: P 196 GLU cc_start: 0.7573 (mt-10) cc_final: 0.7189 (mt-10) REVERT: P 199 LYS cc_start: 0.8304 (tptt) cc_final: 0.7973 (tptt) REVERT: P 218 GLU cc_start: 0.8320 (mt-10) cc_final: 0.8003 (mt-10) REVERT: P 229 GLU cc_start: 0.7920 (mt-10) cc_final: 0.7615 (mt-10) REVERT: Q 30 LYS cc_start: 0.8866 (mmtm) cc_final: 0.8617 (mmtm) REVERT: Q 37 GLU cc_start: 0.8012 (tp30) cc_final: 0.7736 (tp30) REVERT: Q 67 ASP cc_start: 0.7198 (t0) cc_final: 0.6932 (t70) REVERT: Q 90 GLU cc_start: 0.7630 (tp30) cc_final: 0.7218 (tp30) REVERT: Q 136 LYS cc_start: 0.8213 (OUTLIER) cc_final: 0.7834 (mtpp) REVERT: Q 169 SER cc_start: 0.9087 (m) cc_final: 0.8738 (p) REVERT: Q 171 LYS cc_start: 0.8788 (tptt) cc_final: 0.8299 (tptp) REVERT: Q 255 ASP cc_start: 0.7687 (m-30) cc_final: 0.7415 (m-30) REVERT: Q 278 LYS cc_start: 0.9030 (mttt) cc_final: 0.8760 (mtmm) REVERT: Q 288 MET cc_start: 0.8141 (mmm) cc_final: 0.7839 (mmm) REVERT: Q 334 ARG cc_start: 0.8028 (mtp180) cc_final: 0.7773 (mtm110) REVERT: Q 339 THR cc_start: 0.8665 (m) cc_final: 0.8194 (p) REVERT: Q 351 GLU cc_start: 0.7146 (mp0) cc_final: 0.6835 (mp0) REVERT: Q 361 MET cc_start: 0.8771 (pmm) cc_final: 0.8229 (pmm) REVERT: Q 362 GLU cc_start: 0.6558 (mm-30) cc_final: 0.5987 (mm-30) REVERT: Q 402 ASP cc_start: 0.7840 (m-30) cc_final: 0.7429 (m-30) REVERT: Q 465 GLU cc_start: 0.7719 (tm-30) cc_final: 0.7394 (tm-30) REVERT: Q 473 GLU cc_start: 0.7207 (mp0) cc_final: 0.6724 (mp0) REVERT: Q 497 LYS cc_start: 0.9028 (mmtp) cc_final: 0.8652 (mptt) REVERT: Q 500 ASP cc_start: 0.8120 (t0) cc_final: 0.7733 (t0) REVERT: Q 507 GLU cc_start: 0.7247 (OUTLIER) cc_final: 0.6501 (tm-30) REVERT: Z 11 GLU cc_start: 0.6615 (mp0) cc_final: 0.6267 (mp0) REVERT: Z 15 ARG cc_start: 0.8058 (mtm110) cc_final: 0.7723 (ptp90) REVERT: Z 16 ASP cc_start: 0.7055 (m-30) cc_final: 0.6627 (m-30) REVERT: Z 20 LYS cc_start: 0.7953 (mmtt) cc_final: 0.7494 (pttp) REVERT: Z 48 ASP cc_start: 0.8113 (m-30) cc_final: 0.7726 (p0) REVERT: Z 60 LYS cc_start: 0.8226 (tttt) cc_final: 0.7739 (ttmt) REVERT: Z 69 GLN cc_start: 0.7725 (mt0) cc_final: 0.7319 (mt0) REVERT: Z 85 GLU cc_start: 0.7484 (tt0) cc_final: 0.7145 (tt0) REVERT: Z 100 GLU cc_start: 0.7420 (tp30) cc_final: 0.7041 (tp30) REVERT: Z 123 GLU cc_start: 0.7392 (mm-30) cc_final: 0.6829 (mm-30) REVERT: Z 128 GLU cc_start: 0.7550 (mm-30) cc_final: 0.7092 (mm-30) REVERT: Z 148 GLU cc_start: 0.6799 (tp30) cc_final: 0.6426 (tp30) REVERT: Z 166 LEU cc_start: 0.8735 (tp) cc_final: 0.8356 (tt) REVERT: Z 260 ASP cc_start: 0.7816 (p0) cc_final: 0.7570 (p0) REVERT: Z 268 LYS cc_start: 0.7692 (ttmm) cc_final: 0.7476 (ttmm) REVERT: Z 275 LYS cc_start: 0.8057 (mttt) cc_final: 0.7654 (ttmm) REVERT: Z 283 GLU cc_start: 0.7368 (mm-30) cc_final: 0.7067 (mm-30) REVERT: Z 299 LYS cc_start: 0.7705 (mttm) cc_final: 0.7297 (mttp) REVERT: Z 321 LYS cc_start: 0.8598 (mtmp) cc_final: 0.8237 (mtmm) REVERT: Z 335 GLU cc_start: 0.6957 (mt-10) cc_final: 0.6548 (mt-10) REVERT: Z 341 GLU cc_start: 0.7799 (tp30) cc_final: 0.7159 (tp30) REVERT: Z 357 GLU cc_start: 0.7047 (tm-30) cc_final: 0.6561 (tm-30) REVERT: Z 374 LYS cc_start: 0.8555 (mmtt) cc_final: 0.8077 (tppt) REVERT: Z 396 ARG cc_start: 0.7517 (mmm160) cc_final: 0.6725 (tpt170) REVERT: Z 397 ASP cc_start: 0.7104 (m-30) cc_final: 0.6869 (m-30) REVERT: Z 412 ILE cc_start: 0.8554 (mm) cc_final: 0.8352 (mt) REVERT: Z 439 LYS cc_start: 0.8813 (mmmm) cc_final: 0.8575 (mtpt) REVERT: Z 465 ASP cc_start: 0.7836 (t0) cc_final: 0.7366 (t0) REVERT: Z 468 ASP cc_start: 0.7815 (m-30) cc_final: 0.6976 (m-30) REVERT: Z 508 ASP cc_start: 0.7844 (t0) cc_final: 0.7615 (t0) REVERT: a 59 ASP cc_start: 0.7448 (m-30) cc_final: 0.6902 (m-30) REVERT: a 76 GLN cc_start: 0.8119 (mm110) cc_final: 0.7772 (mm-40) REVERT: a 88 GLN cc_start: 0.8183 (mt0) cc_final: 0.7835 (mm-40) REVERT: a 93 GLU cc_start: 0.6560 (OUTLIER) cc_final: 0.6200 (mp0) REVERT: a 107 GLU cc_start: 0.7778 (tp30) cc_final: 0.7287 (tp30) REVERT: a 114 GLU cc_start: 0.7784 (mp0) cc_final: 0.7348 (mp0) REVERT: a 135 GLU cc_start: 0.7550 (mm-30) cc_final: 0.6986 (mm-30) REVERT: a 139 PHE cc_start: 0.8607 (t80) cc_final: 0.8243 (t80) REVERT: a 143 VAL cc_start: 0.6500 (OUTLIER) cc_final: 0.6230 (p) REVERT: a 144 LEU cc_start: 0.7634 (pp) cc_final: 0.7391 (pp) REVERT: a 164 MET cc_start: 0.8123 (mtm) cc_final: 0.7923 (mtm) REVERT: a 197 LYS cc_start: 0.8358 (mmmt) cc_final: 0.7969 (mmmm) REVERT: a 266 ASP cc_start: 0.7636 (t0) cc_final: 0.7237 (t0) REVERT: a 272 GLN cc_start: 0.8093 (mm-40) cc_final: 0.7756 (mm-40) REVERT: a 294 GLN cc_start: 0.8426 (OUTLIER) cc_final: 0.7342 (mp10) REVERT: a 298 THR cc_start: 0.8579 (m) cc_final: 0.8003 (t) REVERT: a 314 LYS cc_start: 0.8865 (mmtp) cc_final: 0.8660 (mmmm) REVERT: a 351 GLU cc_start: 0.7824 (mt-10) cc_final: 0.7558 (mt-10) REVERT: a 360 GLU cc_start: 0.6965 (tt0) cc_final: 0.6750 (tt0) REVERT: a 379 LYS cc_start: 0.9017 (tttp) cc_final: 0.8775 (tttp) REVERT: a 380 HIS cc_start: 0.8117 (m-70) cc_final: 0.7755 (m-70) REVERT: a 399 GLU cc_start: 0.7430 (tt0) cc_final: 0.7012 (tt0) REVERT: a 401 SER cc_start: 0.7870 (m) cc_final: 0.7602 (p) REVERT: a 403 HIS cc_start: 0.8539 (t-90) cc_final: 0.8284 (t70) REVERT: a 417 ASN cc_start: 0.8546 (OUTLIER) cc_final: 0.7560 (p0) REVERT: a 456 LEU cc_start: 0.8597 (OUTLIER) cc_final: 0.8392 (mt) REVERT: a 468 LYS cc_start: 0.8809 (mmmm) cc_final: 0.8422 (mmmm) REVERT: a 503 ASP cc_start: 0.7663 (t0) cc_final: 0.7144 (t0) REVERT: a 511 ASP cc_start: 0.7919 (t0) cc_final: 0.7542 (t70) REVERT: a 512 GLU cc_start: 0.6247 (mp0) cc_final: 0.5360 (mp0) REVERT: a 522 ILE cc_start: 0.7766 (tt) cc_final: 0.7475 (tp) REVERT: b 82 LYS cc_start: 0.8054 (ttpp) cc_final: 0.7407 (ttpp) REVERT: b 85 ASP cc_start: 0.8292 (t70) cc_final: 0.7952 (t0) REVERT: b 86 ASP cc_start: 0.7899 (m-30) cc_final: 0.7400 (m-30) REVERT: b 105 GLU cc_start: 0.7705 (mm-30) cc_final: 0.7235 (mm-30) REVERT: b 108 LYS cc_start: 0.8707 (mtmm) cc_final: 0.7996 (mtmm) REVERT: b 112 GLN cc_start: 0.7645 (tp-100) cc_final: 0.7350 (tp-100) REVERT: b 113 SER cc_start: 0.9217 (t) cc_final: 0.8734 (t) REVERT: b 114 LYS cc_start: 0.9122 (ttmm) cc_final: 0.8712 (ttmm) REVERT: b 133 ASP cc_start: 0.8277 (t70) cc_final: 0.7770 (t0) REVERT: b 205 ASP cc_start: 0.8110 (t0) cc_final: 0.7627 (t0) REVERT: b 217 LYS cc_start: 0.8895 (ptmt) cc_final: 0.8568 (ptmm) REVERT: b 224 LYS cc_start: 0.8474 (mmmt) cc_final: 0.8248 (mmmt) REVERT: b 249 LYS cc_start: 0.6466 (mmmt) cc_final: 0.5878 (mmmt) REVERT: b 253 ASP cc_start: 0.8167 (OUTLIER) cc_final: 0.7877 (p0) REVERT: b 260 GLN cc_start: 0.7675 (mt0) cc_final: 0.7452 (mt0) REVERT: b 263 LYS cc_start: 0.7911 (mtpp) cc_final: 0.7672 (ttmm) REVERT: b 286 ASN cc_start: 0.8210 (t0) cc_final: 0.7774 (t0) REVERT: b 295 GLU cc_start: 0.7891 (tp30) cc_final: 0.7494 (tp30) REVERT: b 296 GLN cc_start: 0.8496 (tm-30) cc_final: 0.8130 (tm-30) REVERT: b 315 GLU cc_start: 0.7585 (tp30) cc_final: 0.7305 (tp30) REVERT: b 345 GLU cc_start: 0.7323 (pt0) cc_final: 0.6924 (pt0) REVERT: b 351 GLN cc_start: 0.6975 (tp40) cc_final: 0.6472 (tp40) REVERT: b 375 GLN cc_start: 0.7377 (mm-40) cc_final: 0.7002 (mm-40) REVERT: b 379 GLU cc_start: 0.7702 (tp30) cc_final: 0.7351 (tp30) REVERT: b 396 LYS cc_start: 0.8694 (ptmm) cc_final: 0.8413 (ptpp) REVERT: b 411 MET cc_start: 0.8705 (mtp) cc_final: 0.8354 (mtp) REVERT: b 418 GLU cc_start: 0.7021 (mm-30) cc_final: 0.6637 (mm-30) REVERT: b 450 PHE cc_start: 0.7937 (m-80) cc_final: 0.7687 (m-80) REVERT: b 495 ARG cc_start: 0.8542 (ttm-80) cc_final: 0.8240 (ttm-80) REVERT: b 520 ARG cc_start: 0.6684 (ttm-80) cc_final: 0.6327 (mtm-85) REVERT: d 26 ILE cc_start: 0.7993 (pt) cc_final: 0.7694 (mt) REVERT: d 45 ASP cc_start: 0.6700 (t0) cc_final: 0.6300 (t0) REVERT: d 47 MET cc_start: 0.7830 (ttm) cc_final: 0.7515 (ttm) REVERT: d 76 ARG cc_start: 0.8020 (ttm-80) cc_final: 0.7051 (ttm-80) REVERT: d 133 ASP cc_start: 0.7932 (m-30) cc_final: 0.7553 (m-30) REVERT: d 137 GLU cc_start: 0.7345 (mt-10) cc_final: 0.7080 (mp0) REVERT: d 166 TYR cc_start: 0.8598 (m-80) cc_final: 0.8394 (m-80) REVERT: d 199 LYS cc_start: 0.8613 (mmmt) cc_final: 0.8298 (mmmm) REVERT: d 200 VAL cc_start: 0.8771 (t) cc_final: 0.8530 (p) REVERT: d 231 LYS cc_start: 0.8811 (ttmm) cc_final: 0.8334 (mtmm) REVERT: d 317 GLU cc_start: 0.7665 (mm-30) cc_final: 0.7357 (mm-30) REVERT: d 322 GLU cc_start: 0.7892 (OUTLIER) cc_final: 0.7664 (mm-30) REVERT: d 326 LYS cc_start: 0.8995 (ttpp) cc_final: 0.8383 (tptt) REVERT: d 335 ASP cc_start: 0.7315 (t0) cc_final: 0.6900 (p0) REVERT: d 389 GLU cc_start: 0.7361 (tp30) cc_final: 0.6751 (tp30) REVERT: d 404 LEU cc_start: 0.8489 (tp) cc_final: 0.8240 (tt) REVERT: d 442 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7621 (mm-30) REVERT: d 461 ASN cc_start: 0.8058 (t0) cc_final: 0.7539 (t0) REVERT: d 472 LYS cc_start: 0.8080 (mtpt) cc_final: 0.7780 (mtpp) REVERT: d 495 GLU cc_start: 0.7978 (mm-30) cc_final: 0.7564 (mm-30) REVERT: e 34 ASP cc_start: 0.6733 (t0) cc_final: 0.6336 (t70) REVERT: e 39 LYS cc_start: 0.8694 (mttt) cc_final: 0.8126 (mttt) REVERT: e 108 SER cc_start: 0.8638 (OUTLIER) cc_final: 0.8410 (m) REVERT: e 112 ASP cc_start: 0.7971 (t70) cc_final: 0.7761 (t0) REVERT: e 113 ASP cc_start: 0.8198 (p0) cc_final: 0.7909 (p0) REVERT: e 179 PHE cc_start: 0.8334 (OUTLIER) cc_final: 0.7687 (t80) REVERT: e 185 LYS cc_start: 0.8263 (mttt) cc_final: 0.8016 (mmmm) REVERT: e 248 ASP cc_start: 0.6930 (p0) cc_final: 0.6670 (p0) REVERT: e 262 GLU cc_start: 0.8131 (mp0) cc_final: 0.7666 (mp0) REVERT: e 268 LYS cc_start: 0.8417 (mmtt) cc_final: 0.8191 (mmmt) REVERT: e 297 LYS cc_start: 0.8500 (ttmm) cc_final: 0.8117 (ttmm) REVERT: e 307 LYS cc_start: 0.7544 (mmmm) cc_final: 0.6761 (mmmm) REVERT: e 308 GLU cc_start: 0.7474 (tt0) cc_final: 0.6997 (tt0) REVERT: e 311 ASP cc_start: 0.7455 (m-30) cc_final: 0.6584 (m-30) REVERT: e 312 ASP cc_start: 0.8220 (t70) cc_final: 0.7985 (t0) REVERT: e 315 LYS cc_start: 0.8700 (mtpt) cc_final: 0.8361 (mmtt) REVERT: e 327 PHE cc_start: 0.9205 (OUTLIER) cc_final: 0.8830 (m-80) REVERT: e 339 ASP cc_start: 0.7669 (t0) cc_final: 0.7379 (t0) REVERT: e 349 GLN cc_start: 0.8744 (tm-30) cc_final: 0.8467 (tm-30) REVERT: e 352 GLU cc_start: 0.7636 (tp30) cc_final: 0.7346 (tp30) REVERT: e 389 LYS cc_start: 0.8456 (ptpp) cc_final: 0.8070 (ptpp) REVERT: e 396 GLU cc_start: 0.6901 (mt-10) cc_final: 0.6578 (mt-10) REVERT: e 436 ASP cc_start: 0.7580 (t0) cc_final: 0.7283 (t0) REVERT: e 457 GLU cc_start: 0.7558 (mm-30) cc_final: 0.7255 (mm-30) REVERT: e 490 ASP cc_start: 0.7806 (t0) cc_final: 0.7436 (t0) REVERT: e 503 LEU cc_start: 0.8448 (OUTLIER) cc_final: 0.7970 (mm) REVERT: e 528 VAL cc_start: 0.8216 (t) cc_final: 0.7727 (m) REVERT: e 544 LEU cc_start: 0.8397 (tp) cc_final: 0.8124 (tp) REVERT: e 547 MET cc_start: 0.7377 (ttp) cc_final: 0.7176 (ttm) REVERT: e 553 ASN cc_start: 0.8614 (OUTLIER) cc_final: 0.8140 (m-40) REVERT: g 5 VAL cc_start: 0.7941 (OUTLIER) cc_final: 0.7610 (p) REVERT: g 48 LEU cc_start: 0.8936 (mt) cc_final: 0.8683 (mt) REVERT: g 50 ASP cc_start: 0.7271 (t0) cc_final: 0.6934 (t70) REVERT: g 66 ARG cc_start: 0.8459 (ttp80) cc_final: 0.8216 (ttp80) REVERT: g 78 MET cc_start: 0.8621 (mmm) cc_final: 0.8349 (mmm) REVERT: g 86 ASP cc_start: 0.8210 (t0) cc_final: 0.7949 (t0) REVERT: g 102 GLU cc_start: 0.7522 (tp30) cc_final: 0.6290 (tp30) REVERT: g 115 ASN cc_start: 0.8622 (t0) cc_final: 0.8324 (t0) REVERT: g 154 LEU cc_start: 0.8313 (OUTLIER) cc_final: 0.7937 (tt) REVERT: g 220 LEU cc_start: 0.8672 (OUTLIER) cc_final: 0.8282 (pp) REVERT: g 262 GLU cc_start: 0.7037 (mt-10) cc_final: 0.6633 (mt-10) REVERT: g 265 LYS cc_start: 0.8795 (mtmm) cc_final: 0.8561 (mtmm) REVERT: g 278 GLU cc_start: 0.7761 (tt0) cc_final: 0.7469 (tt0) REVERT: g 283 MET cc_start: 0.7939 (ttm) cc_final: 0.7695 (ttm) REVERT: g 356 LYS cc_start: 0.8111 (tmmt) cc_final: 0.7836 (tttp) REVERT: g 460 MET cc_start: 0.8299 (OUTLIER) cc_final: 0.7520 (mtp) REVERT: g 480 GLU cc_start: 0.7732 (mp0) cc_final: 0.7281 (mp0) REVERT: g 489 GLU cc_start: 0.7724 (mm-30) cc_final: 0.7462 (mm-30) REVERT: g 498 GLN cc_start: 0.8097 (pm20) cc_final: 0.7861 (pm20) REVERT: g 499 GLN cc_start: 0.8518 (pp30) cc_final: 0.8045 (pp30) REVERT: g 503 GLN cc_start: 0.7982 (tp-100) cc_final: 0.7603 (tm-30) REVERT: g 529 SER cc_start: 0.8886 (m) cc_final: 0.8439 (p) REVERT: h 59 LYS cc_start: 0.8971 (mmmm) cc_final: 0.8756 (mmmm) REVERT: h 65 ASP cc_start: 0.8538 (p0) cc_final: 0.8180 (p0) REVERT: h 76 VAL cc_start: 0.8687 (t) cc_final: 0.8435 (m) REVERT: h 107 GLU cc_start: 0.7770 (tp30) cc_final: 0.7331 (tp30) REVERT: h 110 LYS cc_start: 0.8629 (ttmm) cc_final: 0.8392 (ttmm) REVERT: h 142 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7186 (mt-10) REVERT: h 156 GLU cc_start: 0.7745 (pm20) cc_final: 0.6736 (pm20) REVERT: h 166 MET cc_start: 0.8493 (mmm) cc_final: 0.8166 (mmm) REVERT: h 184 ASP cc_start: 0.8046 (m-30) cc_final: 0.7505 (m-30) REVERT: h 197 LYS cc_start: 0.8499 (mtpt) cc_final: 0.8159 (mtpt) REVERT: h 262 GLU cc_start: 0.7414 (OUTLIER) cc_final: 0.7169 (mm-30) REVERT: h 264 VAL cc_start: 0.9274 (t) cc_final: 0.9072 (p) REVERT: h 274 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7758 (mp0) REVERT: h 280 GLU cc_start: 0.7517 (tm-30) cc_final: 0.7247 (tm-30) REVERT: h 324 ASN cc_start: 0.8067 (t0) cc_final: 0.7799 (t0) REVERT: h 327 ILE cc_start: 0.8768 (mm) cc_final: 0.8383 (tt) REVERT: h 372 LYS cc_start: 0.8795 (mmtp) cc_final: 0.8439 (mmmm) REVERT: h 451 ARG cc_start: 0.8027 (tpp80) cc_final: 0.7196 (ttm-80) REVERT: h 476 GLU cc_start: 0.7990 (tp30) cc_final: 0.6697 (mm-30) REVERT: h 492 PHE cc_start: 0.7739 (OUTLIER) cc_final: 0.7293 (m-80) REVERT: h 494 LYS cc_start: 0.8475 (mmtm) cc_final: 0.8196 (mmtm) REVERT: h 497 TRP cc_start: 0.8870 (m-10) cc_final: 0.8584 (m-10) REVERT: h 498 GLU cc_start: 0.7525 (mt-10) cc_final: 0.7240 (mt-10) REVERT: p 66 GLU cc_start: 0.7701 (mt-10) cc_final: 0.7328 (mt-10) REVERT: p 92 GLU cc_start: 0.8062 (mt-10) cc_final: 0.7680 (mt-10) REVERT: p 95 LYS cc_start: 0.9062 (mttt) cc_final: 0.8769 (mttt) REVERT: p 104 LYS cc_start: 0.8809 (tptm) cc_final: 0.8589 (tptm) REVERT: p 171 GLU cc_start: 0.7649 (tt0) cc_final: 0.7416 (tt0) REVERT: p 176 ARG cc_start: 0.7400 (mtm180) cc_final: 0.7002 (mtm110) REVERT: p 185 ASN cc_start: 0.8430 (m-40) cc_final: 0.8163 (m-40) REVERT: p 196 GLU cc_start: 0.7332 (mt-10) cc_final: 0.7109 (mt-10) REVERT: p 199 LYS cc_start: 0.8131 (tptt) cc_final: 0.7922 (tptt) REVERT: p 200 ASN cc_start: 0.8492 (t0) cc_final: 0.8202 (t0) REVERT: p 201 MET cc_start: 0.8143 (OUTLIER) cc_final: 0.7591 (tmm) REVERT: p 218 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.8017 (tt0) REVERT: q 7 GLN cc_start: 0.8404 (tm-30) cc_final: 0.8002 (tm-30) REVERT: q 58 HIS cc_start: 0.8442 (p90) cc_final: 0.8158 (p90) REVERT: q 61 LYS cc_start: 0.8199 (ttpp) cc_final: 0.7794 (ttpp) REVERT: q 62 ILE cc_start: 0.8477 (mt) cc_final: 0.8237 (mt) REVERT: q 73 ARG cc_start: 0.7810 (ttm170) cc_final: 0.7510 (ttm-80) REVERT: q 91 GLN cc_start: 0.8587 (tt0) cc_final: 0.8279 (tt0) REVERT: q 98 ASP cc_start: 0.7385 (t0) cc_final: 0.6934 (t0) REVERT: q 109 GLU cc_start: 0.7650 (tp30) cc_final: 0.7184 (tp30) REVERT: q 113 VAL cc_start: 0.8913 (OUTLIER) cc_final: 0.8652 (p) REVERT: q 144 GLU cc_start: 0.7549 (mp0) cc_final: 0.7125 (mp0) REVERT: q 161 LYS cc_start: 0.8484 (mttt) cc_final: 0.7984 (mtmm) REVERT: q 179 SER cc_start: 0.8599 (m) cc_final: 0.8290 (t) REVERT: q 252 CYS cc_start: 0.7433 (m) cc_final: 0.7054 (m) REVERT: q 282 LYS cc_start: 0.8899 (mmmm) cc_final: 0.8693 (mmmm) REVERT: q 293 ASP cc_start: 0.7231 (m-30) cc_final: 0.6717 (m-30) REVERT: q 297 GLU cc_start: 0.7719 (mm-30) cc_final: 0.7107 (tm-30) REVERT: q 307 GLU cc_start: 0.7073 (tp30) cc_final: 0.6630 (tp30) REVERT: q 361 MET cc_start: 0.8204 (pmm) cc_final: 0.7980 (pmm) REVERT: q 409 LYS cc_start: 0.8519 (tttp) cc_final: 0.8118 (tppt) REVERT: q 473 GLU cc_start: 0.8105 (tp30) cc_final: 0.7805 (tp30) REVERT: q 515 GLU cc_start: 0.7954 (mp0) cc_final: 0.7592 (mp0) REVERT: q 526 PHE cc_start: 0.8504 (t80) cc_final: 0.8207 (t80) REVERT: z 15 ARG cc_start: 0.8324 (mtm110) cc_final: 0.8075 (ptp90) REVERT: z 32 VAL cc_start: 0.9380 (OUTLIER) cc_final: 0.9128 (p) REVERT: z 48 ASP cc_start: 0.8396 (m-30) cc_final: 0.8169 (p0) REVERT: z 85 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7328 (tt0) REVERT: z 100 GLU cc_start: 0.7696 (tp30) cc_final: 0.7301 (tp30) REVERT: z 120 ASP cc_start: 0.7870 (m-30) cc_final: 0.7623 (m-30) REVERT: z 131 LYS cc_start: 0.8299 (mmmm) cc_final: 0.8077 (ttmm) REVERT: z 134 ASP cc_start: 0.7479 (p0) cc_final: 0.7037 (p0) REVERT: z 135 GLU cc_start: 0.7737 (mm-30) cc_final: 0.7352 (mm-30) REVERT: z 151 LEU cc_start: 0.8323 (mt) cc_final: 0.8084 (mm) REVERT: z 199 MET cc_start: 0.7766 (ptm) cc_final: 0.7550 (ptm) REVERT: z 211 LYS cc_start: 0.8946 (tppt) cc_final: 0.8630 (mmmm) REVERT: z 217 HIS cc_start: 0.7802 (OUTLIER) cc_final: 0.6931 (m90) REVERT: z 257 ASP cc_start: 0.8297 (t0) cc_final: 0.7982 (t0) REVERT: z 271 ASP cc_start: 0.7613 (m-30) cc_final: 0.7139 (m-30) REVERT: z 299 LYS cc_start: 0.8127 (mttt) cc_final: 0.7723 (mttm) REVERT: z 357 GLU cc_start: 0.7287 (mt-10) cc_final: 0.6736 (mt-10) REVERT: z 358 THR cc_start: 0.8911 (m) cc_final: 0.8635 (p) REVERT: z 374 LYS cc_start: 0.8466 (mmtt) cc_final: 0.8134 (mmmt) REVERT: z 408 ASP cc_start: 0.8101 (OUTLIER) cc_final: 0.7567 (p0) REVERT: z 445 GLU cc_start: 0.7740 (tp30) cc_final: 0.7271 (tp30) REVERT: z 465 ASP cc_start: 0.7466 (t70) cc_final: 0.7076 (t0) REVERT: z 472 MET cc_start: 0.7512 (OUTLIER) cc_final: 0.7302 (mtp) REVERT: z 499 CYS cc_start: 0.7916 (p) cc_final: 0.7585 (p) outliers start: 324 outliers final: 204 residues processed: 2501 average time/residue: 0.7300 time to fit residues: 3021.4466 Evaluate side-chains 2487 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 2249 time to evaluate : 6.441 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 126 ILE Chi-restraints excluded: chain A residue 205 VAL Chi-restraints excluded: chain A residue 217 LEU Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 298 THR Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 541 ILE Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 108 LYS Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 152 ASP Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 252 VAL Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 334 LYS Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 359 CYS Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 454 GLU Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain B residue 487 ILE Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 108 GLU Chi-restraints excluded: chain D residue 140 HIS Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 200 VAL Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 228 ARG Chi-restraints excluded: chain D residue 242 SER Chi-restraints excluded: chain D residue 290 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 341 GLU Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 274 CYS Chi-restraints excluded: chain E residue 401 THR Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 452 LEU Chi-restraints excluded: chain E residue 457 GLU Chi-restraints excluded: chain E residue 545 CYS Chi-restraints excluded: chain G residue 137 LYS Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 269 TRP Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 283 MET Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 563 GLU 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 176 ASP Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 349 CYS Chi-restraints excluded: chain H residue 374 CYS Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 459 PHE Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain H residue 498 GLU Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain P residue 90 LEU Chi-restraints excluded: chain P residue 92 GLU Chi-restraints excluded: chain P residue 98 GLU Chi-restraints excluded: chain P residue 106 GLU Chi-restraints excluded: chain P residue 180 ASN Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 151 THR Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 274 LEU Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 310 LEU Chi-restraints excluded: chain Q residue 341 LEU Chi-restraints excluded: chain Q residue 350 GLU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 507 GLU Chi-restraints excluded: chain Q residue 511 ASP Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Q residue 546 MET Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 163 ASP Chi-restraints excluded: chain Z residue 238 VAL Chi-restraints excluded: chain Z residue 430 ASN Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 5 PHE Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 169 ILE Chi-restraints excluded: chain a residue 189 THR Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 362 VAL Chi-restraints excluded: chain a residue 375 LYS Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 440 VAL Chi-restraints excluded: chain a residue 456 LEU Chi-restraints excluded: chain a residue 472 GLU Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain a residue 535 CYS Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain b residue 248 THR Chi-restraints excluded: chain b residue 253 ASP Chi-restraints excluded: chain b residue 254 SER Chi-restraints excluded: chain b residue 257 LYS Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 311 PHE Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 317 LEU Chi-restraints excluded: chain b residue 334 LYS Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 398 THR Chi-restraints excluded: chain d residue 35 ILE Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 261 ASP Chi-restraints excluded: chain d residue 298 ASN Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 348 ASP Chi-restraints excluded: chain d residue 349 LEU Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 498 LEU Chi-restraints excluded: chain e residue 47 LYS Chi-restraints excluded: chain e residue 108 SER Chi-restraints excluded: chain e residue 109 LYS Chi-restraints excluded: chain e residue 145 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 188 LEU Chi-restraints excluded: chain e residue 223 LEU Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 310 ILE Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 437 SER Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 489 LEU Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 539 LEU Chi-restraints excluded: chain e residue 553 ASN Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 70 VAL Chi-restraints excluded: chain g residue 154 LEU Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 243 VAL Chi-restraints excluded: chain g residue 259 THR Chi-restraints excluded: chain g residue 298 GLU Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain g residue 460 MET Chi-restraints excluded: chain g residue 512 ILE Chi-restraints excluded: chain g residue 526 ARG Chi-restraints excluded: chain g residue 540 PHE Chi-restraints excluded: chain h residue 7 THR Chi-restraints excluded: chain h residue 210 GLU Chi-restraints excluded: chain h residue 229 PHE Chi-restraints excluded: chain h residue 262 GLU Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 459 PHE Chi-restraints excluded: chain h residue 468 LEU Chi-restraints excluded: chain h residue 492 PHE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 84 LEU Chi-restraints excluded: chain p residue 106 GLU Chi-restraints excluded: chain p residue 136 VAL Chi-restraints excluded: chain p residue 142 LEU Chi-restraints excluded: chain p residue 189 LEU Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 218 GLU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 224 VAL Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 14 PHE Chi-restraints excluded: chain q residue 67 ASP Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 113 VAL Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 229 ASN Chi-restraints excluded: chain q residue 262 LYS Chi-restraints excluded: chain q residue 326 LYS Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 390 THR Chi-restraints excluded: chain q residue 415 SER Chi-restraints excluded: chain q residue 436 LYS Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 32 VAL Chi-restraints excluded: chain z residue 169 VAL Chi-restraints excluded: chain z residue 217 HIS Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 467 LEU Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 474 GLU Chi-restraints excluded: chain z residue 527 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 881 random chunks: chunk 821 optimal weight: 3.9990 chunk 96 optimal weight: 0.7980 chunk 485 optimal weight: 0.9980 chunk 622 optimal weight: 2.9990 chunk 482 optimal weight: 2.9990 chunk 717 optimal weight: 4.9990 chunk 475 optimal weight: 9.9990 chunk 849 optimal weight: 6.9990 chunk 531 optimal weight: 0.9980 chunk 517 optimal weight: 6.9990 chunk 392 optimal weight: 2.9990 overall best weight: 1.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 28 GLN A 363 GLN D 13 ASN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 353 HIS E 432 ASN ** E 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 281 GLN ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 465 ASN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 324 ASN ** H 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 209 HIS ** a 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 380 HIS a 485 GLN b 194 GLN ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 93 GLN e 132 GLN e 367 GLN e 536 GLN ** g 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 535 HIS ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 173 ASN h 245 ASN h 491 ASN q 129 GLN q 283 GLN z 217 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7789 moved from start: 0.6585 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 69414 Z= 0.257 Angle : 0.643 8.749 93671 Z= 0.314 Chirality : 0.043 0.218 11131 Planarity : 0.004 0.063 12004 Dihedral : 5.923 148.678 9582 Min Nonbonded Distance : 1.641 Molprobity Statistics. All-atom Clashscore : 11.60 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.13 % Favored : 95.83 % Rotamer: Outliers : 4.45 % Allowed : 23.15 % Favored : 72.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.82 % 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: -0.03 (0.09), residues: 8830 helix: 0.99 (0.08), residues: 4271 sheet: -0.60 (0.16), residues: 1037 loop : -1.04 (0.10), residues: 3522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP H 478 HIS 0.007 0.001 HIS D 303 PHE 0.018 0.001 PHE h 214 TYR 0.028 0.001 TYR z 510 ARG 0.012 0.001 ARG d 258 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2654 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 2319 time to evaluate : 6.184 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: A 88 GLN cc_start: 0.8239 (OUTLIER) cc_final: 0.7877 (mt0) REVERT: A 119 LYS cc_start: 0.8518 (mmmm) cc_final: 0.8289 (mmmt) REVERT: A 130 ARG cc_start: 0.7910 (mtt90) cc_final: 0.7671 (mtt180) REVERT: A 134 ARG cc_start: 0.8132 (ttp80) cc_final: 0.7919 (ttm110) REVERT: A 164 MET cc_start: 0.8469 (tpp) cc_final: 0.7837 (mmt) REVERT: A 177 SER cc_start: 0.8776 (m) cc_final: 0.8468 (p) REVERT: A 211 LYS cc_start: 0.8572 (mtmm) cc_final: 0.8140 (mtmt) REVERT: A 222 TYR cc_start: 0.8492 (t80) cc_final: 0.8225 (t80) REVERT: A 266 ASP cc_start: 0.7924 (t0) cc_final: 0.7628 (t0) REVERT: A 271 GLU cc_start: 0.8036 (tt0) cc_final: 0.7705 (tm-30) REVERT: A 280 ILE cc_start: 0.8806 (tt) cc_final: 0.8534 (tp) REVERT: A 322 LYS cc_start: 0.8638 (mtmm) cc_final: 0.8405 (mtmm) REVERT: A 325 ASP cc_start: 0.7776 (p0) cc_final: 0.7458 (p0) REVERT: A 349 THR cc_start: 0.8362 (t) cc_final: 0.8118 (p) REVERT: A 404 ASP cc_start: 0.7633 (m-30) cc_final: 0.7331 (t0) REVERT: A 410 LYS cc_start: 0.6197 (ttmt) cc_final: 0.5865 (tttm) REVERT: A 445 GLN cc_start: 0.8188 (tm-30) cc_final: 0.7833 (tp40) REVERT: A 450 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7432 (mm-30) REVERT: A 460 LYS cc_start: 0.8609 (mttp) cc_final: 0.8324 (mttp) REVERT: A 506 ARG cc_start: 0.8257 (mtm110) cc_final: 0.7711 (mtm110) REVERT: A 508 LYS cc_start: 0.8487 (ptpp) cc_final: 0.7985 (ptpp) REVERT: A 519 GLU cc_start: 0.7308 (mt-10) cc_final: 0.7049 (mt-10) REVERT: A 542 ASP cc_start: 0.8248 (t0) cc_final: 0.7894 (t0) REVERT: B 11 THR cc_start: 0.8501 (m) cc_final: 0.7832 (p) REVERT: B 27 ILE cc_start: 0.7905 (mt) cc_final: 0.7210 (mm) REVERT: B 31 ASP cc_start: 0.7416 (m-30) cc_final: 0.6873 (m-30) REVERT: B 47 GLN cc_start: 0.7619 (tp-100) cc_final: 0.7244 (tp-100) REVERT: B 107 GLU cc_start: 0.8112 (tt0) cc_final: 0.7801 (tt0) REVERT: B 175 GLU cc_start: 0.7339 (tp30) cc_final: 0.6605 (tp30) REVERT: B 202 LYS cc_start: 0.8594 (ttmm) cc_final: 0.8386 (ttmm) REVERT: B 224 LYS cc_start: 0.8309 (mmmm) cc_final: 0.7414 (mmmm) REVERT: B 231 ILE cc_start: 0.8637 (mt) cc_final: 0.8398 (mm) REVERT: B 249 LYS cc_start: 0.8347 (mttt) cc_final: 0.8041 (mtpp) REVERT: B 251 LYS cc_start: 0.8554 (mmtt) cc_final: 0.8163 (mmmm) REVERT: B 315 GLU cc_start: 0.6583 (mm-30) cc_final: 0.6253 (mm-30) REVERT: B 379 GLU cc_start: 0.7608 (tp30) cc_final: 0.6949 (mm-30) REVERT: D 44 MET cc_start: 0.8240 (mmm) cc_final: 0.7831 (mmm) REVERT: D 80 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7464 (mt-10) REVERT: D 125 GLN cc_start: 0.8596 (mm110) cc_final: 0.8200 (mm-40) REVERT: D 205 ASP cc_start: 0.8234 (t70) cc_final: 0.7937 (t0) REVERT: D 206 ASP cc_start: 0.7996 (m-30) cc_final: 0.7754 (m-30) REVERT: D 317 GLU cc_start: 0.7542 (OUTLIER) cc_final: 0.7041 (tm-30) REVERT: D 351 GLU cc_start: 0.7302 (tt0) cc_final: 0.7030 (tt0) REVERT: D 353 ILE cc_start: 0.8269 (pt) cc_final: 0.7602 (pt) REVERT: D 388 ASP cc_start: 0.7512 (m-30) cc_final: 0.7092 (m-30) REVERT: D 391 GLU cc_start: 0.7543 (tt0) cc_final: 0.7296 (tt0) REVERT: D 418 GLU cc_start: 0.7806 (mp0) cc_final: 0.7384 (tp30) REVERT: D 427 LYS cc_start: 0.8903 (tttt) cc_final: 0.8562 (ttpt) REVERT: D 441 GLN cc_start: 0.8350 (mm-40) cc_final: 0.8010 (mm-40) REVERT: D 468 GLU cc_start: 0.7153 (tm-30) cc_final: 0.6494 (tm-30) REVERT: D 471 SER cc_start: 0.8394 (m) cc_final: 0.7936 (p) REVERT: D 472 LYS cc_start: 0.8276 (mttt) cc_final: 0.8063 (mtmt) REVERT: D 490 THR cc_start: 0.8814 (t) cc_final: 0.8449 (p) REVERT: D 494 GLU cc_start: 0.7570 (tt0) cc_final: 0.7303 (tt0) REVERT: D 499 GLN cc_start: 0.8517 (pt0) cc_final: 0.8264 (pt0) REVERT: E 33 LYS cc_start: 0.8699 (tttm) cc_final: 0.8233 (ttmm) REVERT: E 80 GLU cc_start: 0.7554 (tt0) cc_final: 0.7345 (tt0) REVERT: E 155 LYS cc_start: 0.8305 (mtmt) cc_final: 0.8068 (mtmt) REVERT: E 159 SER cc_start: 0.8467 (m) cc_final: 0.8258 (p) REVERT: E 163 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7634 (mt-10) REVERT: E 178 ASP cc_start: 0.7129 (m-30) cc_final: 0.6881 (m-30) REVERT: E 202 GLU cc_start: 0.7775 (mm-30) cc_final: 0.7560 (mm-30) REVERT: E 246 ASP cc_start: 0.7910 (m-30) cc_final: 0.7604 (m-30) REVERT: E 282 LYS cc_start: 0.8915 (tptt) cc_final: 0.8614 (mmmm) REVERT: E 286 LYS cc_start: 0.8539 (mtmt) cc_final: 0.8081 (mtpp) REVERT: E 308 GLU cc_start: 0.7634 (tt0) cc_final: 0.7394 (tt0) REVERT: E 379 ARG cc_start: 0.8416 (ptt-90) cc_final: 0.7698 (ptt-90) REVERT: E 396 GLU cc_start: 0.7069 (mt-10) cc_final: 0.6112 (mt-10) REVERT: E 418 GLU cc_start: 0.7518 (tp30) cc_final: 0.7152 (tp30) REVERT: E 461 GLN cc_start: 0.7950 (tm-30) cc_final: 0.7732 (tm-30) REVERT: E 466 GLN cc_start: 0.8371 (tt0) cc_final: 0.8129 (tt0) REVERT: E 485 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7303 (mt-10) REVERT: E 496 SER cc_start: 0.8658 (t) cc_final: 0.8237 (m) REVERT: E 536 GLN cc_start: 0.8300 (tp40) cc_final: 0.7913 (mm-40) REVERT: G 66 ARG cc_start: 0.8502 (ttm-80) cc_final: 0.8172 (ttp80) REVERT: G 67 GLU cc_start: 0.7934 (mm-30) cc_final: 0.7455 (mm-30) REVERT: G 78 MET cc_start: 0.8341 (tpp) cc_final: 0.8082 (tpp) REVERT: G 80 GLU cc_start: 0.7978 (mm-30) cc_final: 0.7521 (mm-30) REVERT: G 86 ASP cc_start: 0.8502 (t0) cc_final: 0.8040 (t0) REVERT: G 87 GLU cc_start: 0.7459 (mp0) cc_final: 0.6981 (mp0) REVERT: G 127 LYS cc_start: 0.8083 (mppt) cc_final: 0.7846 (mppt) REVERT: G 151 MET cc_start: 0.8529 (tpp) cc_final: 0.8048 (mmm) REVERT: G 152 LYS cc_start: 0.8545 (mttt) cc_final: 0.8242 (mttm) REVERT: G 153 LYS cc_start: 0.8346 (ptpp) cc_final: 0.7856 (ptpp) REVERT: G 173 GLU cc_start: 0.7790 (tp30) cc_final: 0.6507 (tp30) REVERT: G 177 ASP cc_start: 0.8066 (m-30) cc_final: 0.6474 (m-30) REVERT: G 202 ARG cc_start: 0.7425 (ttp80) cc_final: 0.7158 (mmp80) REVERT: G 234 MET cc_start: 0.8276 (mmm) cc_final: 0.7599 (mmm) REVERT: G 247 ASP cc_start: 0.8088 (t0) cc_final: 0.7385 (t0) REVERT: G 269 TRP cc_start: 0.8192 (OUTLIER) cc_final: 0.5797 (t60) REVERT: G 298 GLU cc_start: 0.7639 (tt0) cc_final: 0.7209 (tt0) REVERT: G 299 LYS cc_start: 0.8095 (mmtm) cc_final: 0.7790 (mmtp) REVERT: G 322 LYS cc_start: 0.8142 (ptmm) cc_final: 0.7864 (ptpp) REVERT: G 330 ARG cc_start: 0.8259 (mmm-85) cc_final: 0.7794 (mmm-85) REVERT: G 493 GLN cc_start: 0.7878 (pp30) cc_final: 0.7410 (pp30) REVERT: G 518 GLN cc_start: 0.8466 (mt0) cc_final: 0.8162 (mt0) REVERT: G 553 ASP cc_start: 0.7394 (p0) cc_final: 0.7080 (p0) REVERT: G 561 GLU cc_start: 0.7458 (mt-10) cc_final: 0.7118 (mt-10) REVERT: G 575 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7239 (mm-30) REVERT: G 578 CYS cc_start: 0.7977 (m) cc_final: 0.7386 (m) REVERT: H 25 GLN cc_start: 0.4875 (pm20) cc_final: 0.4080 (tm-30) REVERT: H 63 SER cc_start: 0.8226 (t) cc_final: 0.7577 (m) REVERT: H 65 ASP cc_start: 0.7492 (t0) cc_final: 0.7260 (t0) REVERT: H 111 GLU cc_start: 0.8107 (tp30) cc_final: 0.7749 (mm-30) REVERT: H 131 LYS cc_start: 0.8348 (tptt) cc_final: 0.8005 (tptp) REVERT: H 143 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8232 (mp) REVERT: H 179 VAL cc_start: 0.8775 (t) cc_final: 0.8475 (p) REVERT: H 221 LYS cc_start: 0.8163 (mtpt) cc_final: 0.7850 (mtpp) REVERT: H 235 LYS cc_start: 0.8337 (mptt) cc_final: 0.8050 (mptt) REVERT: H 247 GLU cc_start: 0.7493 (tt0) cc_final: 0.7075 (tt0) REVERT: H 277 LEU cc_start: 0.8450 (tp) cc_final: 0.8206 (tt) REVERT: H 342 LYS cc_start: 0.8395 (mmtt) cc_final: 0.7969 (mmtt) REVERT: H 353 GLU cc_start: 0.7660 (tt0) cc_final: 0.6919 (tm-30) REVERT: H 372 LYS cc_start: 0.8553 (mmmm) cc_final: 0.7784 (mmmt) REVERT: H 388 GLU cc_start: 0.7953 (mm-30) cc_final: 0.7629 (tp30) REVERT: H 407 LYS cc_start: 0.8676 (mptt) cc_final: 0.8272 (mmtm) REVERT: H 419 GLU cc_start: 0.7819 (tp30) cc_final: 0.7573 (tp30) REVERT: H 447 GLU cc_start: 0.7993 (pt0) cc_final: 0.7571 (pp20) REVERT: H 463 GLU cc_start: 0.7650 (tt0) cc_final: 0.7375 (tt0) REVERT: H 487 ASN cc_start: 0.7842 (t0) cc_final: 0.7583 (t0) REVERT: H 488 ILE cc_start: 0.8823 (mt) cc_final: 0.8511 (mt) REVERT: H 521 ASP cc_start: 0.8329 (p0) cc_final: 0.8040 (p0) REVERT: P 80 LYS cc_start: 0.8630 (mtpt) cc_final: 0.7871 (mtpt) REVERT: P 110 GLU cc_start: 0.7862 (mm-30) cc_final: 0.7420 (mm-30) REVERT: P 155 HIS cc_start: 0.8511 (t70) cc_final: 0.8250 (t70) REVERT: P 183 GLU cc_start: 0.7358 (mt-10) cc_final: 0.7123 (mt-10) REVERT: P 193 TYR cc_start: 0.8518 (t80) cc_final: 0.8139 (t80) REVERT: P 199 LYS cc_start: 0.8337 (tptt) cc_final: 0.7985 (tptt) REVERT: P 218 GLU cc_start: 0.8314 (mt-10) cc_final: 0.8002 (mt-10) REVERT: P 229 GLU cc_start: 0.7918 (mt-10) cc_final: 0.7627 (mt-10) REVERT: Q 30 LYS cc_start: 0.8903 (mmtm) cc_final: 0.8613 (mmtm) REVERT: Q 37 GLU cc_start: 0.8001 (tp30) cc_final: 0.7750 (tp30) REVERT: Q 67 ASP cc_start: 0.7182 (t0) cc_final: 0.6716 (t70) REVERT: Q 90 GLU cc_start: 0.7665 (tp30) cc_final: 0.7277 (tp30) REVERT: Q 136 LYS cc_start: 0.8217 (OUTLIER) cc_final: 0.8011 (mtpp) REVERT: Q 151 THR cc_start: 0.8248 (OUTLIER) cc_final: 0.8020 (p) REVERT: Q 169 SER cc_start: 0.9068 (m) cc_final: 0.8717 (p) REVERT: Q 170 LYS cc_start: 0.8134 (mmtp) cc_final: 0.7907 (mmtp) REVERT: Q 171 LYS cc_start: 0.8803 (tptt) cc_final: 0.8305 (tmtt) REVERT: Q 208 ARG cc_start: 0.7739 (OUTLIER) cc_final: 0.6384 (ptm160) REVERT: Q 255 ASP cc_start: 0.7761 (m-30) cc_final: 0.7366 (m-30) REVERT: Q 278 LYS cc_start: 0.9034 (mttt) cc_final: 0.8775 (mtmm) REVERT: Q 287 MET cc_start: 0.7675 (tpp) cc_final: 0.7381 (tpp) REVERT: Q 288 MET cc_start: 0.8002 (mmm) cc_final: 0.7627 (mmm) REVERT: Q 334 ARG cc_start: 0.8002 (mtp180) cc_final: 0.7764 (mtm110) REVERT: Q 339 THR cc_start: 0.8806 (m) cc_final: 0.8424 (p) REVERT: Q 351 GLU cc_start: 0.7237 (mp0) cc_final: 0.6952 (mp0) REVERT: Q 361 MET cc_start: 0.8785 (pmm) cc_final: 0.8292 (pmm) REVERT: Q 362 GLU cc_start: 0.6634 (mm-30) cc_final: 0.6036 (mm-30) REVERT: Q 391 GLN cc_start: 0.8125 (tp40) cc_final: 0.7799 (tp-100) REVERT: Q 465 GLU cc_start: 0.7752 (tm-30) cc_final: 0.7443 (tm-30) REVERT: Q 470 ASP cc_start: 0.7723 (p0) cc_final: 0.6997 (p0) REVERT: Q 497 LYS cc_start: 0.9045 (mmtp) cc_final: 0.8732 (mptt) REVERT: Q 507 GLU cc_start: 0.7313 (OUTLIER) cc_final: 0.6525 (tm-30) REVERT: Q 513 ARG cc_start: 0.7458 (mtm180) cc_final: 0.7120 (mtt90) REVERT: Q 533 GLU cc_start: 0.7578 (mm-30) cc_final: 0.7331 (mm-30) REVERT: Z 11 GLU cc_start: 0.6910 (mp0) cc_final: 0.6629 (mp0) REVERT: Z 20 LYS cc_start: 0.7929 (mmtt) cc_final: 0.7595 (pttp) REVERT: Z 48 ASP cc_start: 0.8161 (m-30) cc_final: 0.7781 (p0) REVERT: Z 69 GLN cc_start: 0.7718 (mt0) cc_final: 0.7360 (mt0) REVERT: Z 85 GLU cc_start: 0.7527 (tt0) cc_final: 0.7126 (tt0) REVERT: Z 100 GLU cc_start: 0.7471 (tp30) cc_final: 0.7105 (tp30) REVERT: Z 123 GLU cc_start: 0.7459 (mm-30) cc_final: 0.6914 (mm-30) REVERT: Z 128 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7190 (mm-30) REVERT: Z 135 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7612 (mm-30) REVERT: Z 148 GLU cc_start: 0.6872 (tp30) cc_final: 0.6513 (tp30) REVERT: Z 166 LEU cc_start: 0.8720 (tp) cc_final: 0.8411 (tt) REVERT: Z 275 LYS cc_start: 0.7942 (mttt) cc_final: 0.7542 (ttmm) REVERT: Z 283 GLU cc_start: 0.7442 (mm-30) cc_final: 0.7161 (mm-30) REVERT: Z 299 LYS cc_start: 0.7611 (mttm) cc_final: 0.7183 (mttt) REVERT: Z 321 LYS cc_start: 0.8599 (mtmp) cc_final: 0.8236 (mtmm) REVERT: Z 326 GLU cc_start: 0.7573 (tt0) cc_final: 0.7119 (tt0) REVERT: Z 335 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6692 (mt-10) REVERT: Z 341 GLU cc_start: 0.7871 (tp30) cc_final: 0.7247 (tp30) REVERT: Z 357 GLU cc_start: 0.7163 (tm-30) cc_final: 0.6649 (tm-30) REVERT: Z 374 LYS cc_start: 0.8604 (mmtt) cc_final: 0.8233 (mmmt) REVERT: Z 396 ARG cc_start: 0.7553 (mmm160) cc_final: 0.6870 (tpt170) REVERT: Z 397 ASP cc_start: 0.7313 (m-30) cc_final: 0.7100 (m-30) REVERT: Z 439 LYS cc_start: 0.8871 (mmmm) cc_final: 0.8606 (mtpt) REVERT: Z 465 ASP cc_start: 0.7847 (t0) cc_final: 0.7036 (t0) REVERT: Z 468 ASP cc_start: 0.7832 (m-30) cc_final: 0.6938 (m-30) REVERT: Z 476 GLU cc_start: 0.7548 (tp30) cc_final: 0.7162 (tp30) REVERT: Z 508 ASP cc_start: 0.7887 (t0) cc_final: 0.7643 (t0) REVERT: a 59 ASP cc_start: 0.7453 (m-30) cc_final: 0.7064 (m-30) REVERT: a 88 GLN cc_start: 0.8277 (mt0) cc_final: 0.7940 (mm-40) REVERT: a 89 GLN cc_start: 0.8243 (tm-30) cc_final: 0.7460 (tm-30) REVERT: a 93 GLU cc_start: 0.6683 (OUTLIER) cc_final: 0.6010 (mp0) REVERT: a 107 GLU cc_start: 0.7863 (tp30) cc_final: 0.7363 (tp30) REVERT: a 114 GLU cc_start: 0.7851 (mp0) cc_final: 0.7363 (mp0) REVERT: a 130 ARG cc_start: 0.7750 (ttm-80) cc_final: 0.7547 (tpp80) REVERT: a 135 GLU cc_start: 0.7602 (mm-30) cc_final: 0.7135 (mm-30) REVERT: a 143 VAL cc_start: 0.6559 (OUTLIER) cc_final: 0.6292 (p) REVERT: a 164 MET cc_start: 0.8196 (mtm) cc_final: 0.7931 (mtm) REVERT: a 197 LYS cc_start: 0.8326 (mmmt) cc_final: 0.7946 (mmmm) REVERT: a 266 ASP cc_start: 0.7719 (t0) cc_final: 0.7334 (t0) REVERT: a 272 GLN cc_start: 0.8131 (mm-40) cc_final: 0.7801 (mm-40) REVERT: a 294 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.7330 (mp10) REVERT: a 298 THR cc_start: 0.8610 (m) cc_final: 0.8061 (t) REVERT: a 303 ASP cc_start: 0.6844 (p0) cc_final: 0.6617 (p0) REVERT: a 320 ARG cc_start: 0.8296 (mmm160) cc_final: 0.7767 (mmp80) REVERT: a 331 ARG cc_start: 0.7992 (tpt90) cc_final: 0.6999 (tpt90) REVERT: a 351 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7612 (mt-10) REVERT: a 360 GLU cc_start: 0.6997 (tt0) cc_final: 0.6745 (tt0) REVERT: a 379 LYS cc_start: 0.8957 (tttp) cc_final: 0.8631 (tttp) REVERT: a 380 HIS cc_start: 0.8251 (m90) cc_final: 0.6975 (m90) REVERT: a 399 GLU cc_start: 0.7381 (tt0) cc_final: 0.7159 (tt0) REVERT: a 401 SER cc_start: 0.7985 (m) cc_final: 0.7693 (t) REVERT: a 403 HIS cc_start: 0.8627 (t-90) cc_final: 0.8392 (t70) REVERT: a 417 ASN cc_start: 0.8587 (OUTLIER) cc_final: 0.7546 (p0) REVERT: a 468 LYS cc_start: 0.8856 (mmmm) cc_final: 0.8435 (mmmm) REVERT: a 503 ASP cc_start: 0.7688 (t0) cc_final: 0.7169 (t0) REVERT: a 511 ASP cc_start: 0.8000 (t0) cc_final: 0.7633 (t70) REVERT: a 512 GLU cc_start: 0.6645 (mp0) cc_final: 0.5986 (mp0) REVERT: a 522 ILE cc_start: 0.7843 (tt) cc_final: 0.7559 (tp) REVERT: b 34 LYS cc_start: 0.8881 (ttpt) cc_final: 0.8648 (ttpp) REVERT: b 81 SER cc_start: 0.8796 (OUTLIER) cc_final: 0.8232 (p) REVERT: b 82 LYS cc_start: 0.8075 (ttpp) cc_final: 0.7467 (ttpp) REVERT: b 86 ASP cc_start: 0.7888 (m-30) cc_final: 0.7361 (m-30) REVERT: b 105 GLU cc_start: 0.7705 (mm-30) cc_final: 0.7253 (mm-30) REVERT: b 108 LYS cc_start: 0.8721 (mtmm) cc_final: 0.8025 (mtmm) REVERT: b 112 GLN cc_start: 0.7695 (tp-100) cc_final: 0.7414 (tp-100) REVERT: b 113 SER cc_start: 0.9196 (t) cc_final: 0.8748 (t) REVERT: b 114 LYS cc_start: 0.9085 (ttmm) cc_final: 0.8825 (ttmm) REVERT: b 133 ASP cc_start: 0.8322 (t70) cc_final: 0.7825 (t0) REVERT: b 205 ASP cc_start: 0.8129 (t0) cc_final: 0.7594 (t0) REVERT: b 217 LYS cc_start: 0.8951 (ptmt) cc_final: 0.8600 (ptmm) REVERT: b 222 GLN cc_start: 0.8489 (OUTLIER) cc_final: 0.7641 (mt0) REVERT: b 249 LYS cc_start: 0.6478 (mmmt) cc_final: 0.6000 (mmmt) REVERT: b 253 ASP cc_start: 0.8211 (OUTLIER) cc_final: 0.7945 (p0) REVERT: b 263 LYS cc_start: 0.7945 (mtpp) cc_final: 0.7727 (ttmm) REVERT: b 295 GLU cc_start: 0.7888 (tp30) cc_final: 0.7453 (tp30) REVERT: b 296 GLN cc_start: 0.8454 (tm-30) cc_final: 0.8117 (tm-30) REVERT: b 315 GLU cc_start: 0.7596 (tp30) cc_final: 0.7327 (tp30) REVERT: b 328 THR cc_start: 0.8882 (p) cc_final: 0.8595 (p) REVERT: b 330 ASP cc_start: 0.8046 (p0) cc_final: 0.7754 (p0) REVERT: b 351 GLN cc_start: 0.6953 (tp40) cc_final: 0.6455 (tp40) REVERT: b 375 GLN cc_start: 0.7464 (mm-40) cc_final: 0.7064 (mm-40) REVERT: b 379 GLU cc_start: 0.7779 (tp30) cc_final: 0.7452 (tp30) REVERT: b 396 LYS cc_start: 0.8617 (ptmm) cc_final: 0.8369 (ptpp) REVERT: b 411 MET cc_start: 0.8744 (mtp) cc_final: 0.8395 (mtp) REVERT: b 450 PHE cc_start: 0.7930 (m-80) cc_final: 0.7694 (m-80) REVERT: b 495 ARG cc_start: 0.8572 (ttm-80) cc_final: 0.8254 (ttm-80) REVERT: b 520 ARG cc_start: 0.6723 (ttm-80) cc_final: 0.6357 (ttm-80) REVERT: d 26 ILE cc_start: 0.7997 (pt) cc_final: 0.7705 (mt) REVERT: d 45 ASP cc_start: 0.6756 (t0) cc_final: 0.6378 (t0) REVERT: d 47 MET cc_start: 0.7917 (ttm) cc_final: 0.7649 (ttm) REVERT: d 166 TYR cc_start: 0.8734 (m-80) cc_final: 0.8516 (m-80) REVERT: d 183 ASP cc_start: 0.5469 (OUTLIER) cc_final: 0.3560 (t70) REVERT: d 199 LYS cc_start: 0.8666 (mmmt) cc_final: 0.8348 (mmmm) REVERT: d 200 VAL cc_start: 0.8914 (t) cc_final: 0.8692 (p) REVERT: d 231 LYS cc_start: 0.8818 (ttmm) cc_final: 0.8358 (mtmm) REVERT: d 317 GLU cc_start: 0.7749 (mm-30) cc_final: 0.7435 (mm-30) REVERT: d 322 GLU cc_start: 0.7912 (OUTLIER) cc_final: 0.7667 (mm-30) REVERT: d 326 LYS cc_start: 0.8998 (ttpp) cc_final: 0.8407 (tptt) REVERT: d 335 ASP cc_start: 0.7395 (t0) cc_final: 0.7165 (p0) REVERT: d 389 GLU cc_start: 0.7379 (tp30) cc_final: 0.6743 (tp30) REVERT: d 404 LEU cc_start: 0.8511 (tp) cc_final: 0.8275 (tt) REVERT: d 436 GLN cc_start: 0.8117 (mp10) cc_final: 0.7873 (mp10) REVERT: d 442 GLU cc_start: 0.7919 (mm-30) cc_final: 0.7615 (mm-30) REVERT: d 461 ASN cc_start: 0.8090 (t0) cc_final: 0.7499 (t0) REVERT: d 472 LYS cc_start: 0.8228 (mtpt) cc_final: 0.7929 (mtpp) REVERT: d 495 GLU cc_start: 0.7946 (mm-30) cc_final: 0.7592 (mm-30) REVERT: e 34 ASP cc_start: 0.6667 (t0) cc_final: 0.6299 (t70) REVERT: e 39 LYS cc_start: 0.8614 (mttt) cc_final: 0.8116 (mttt) REVERT: e 40 ARG cc_start: 0.8380 (ptm-80) cc_final: 0.8033 (ttp80) REVERT: e 108 SER cc_start: 0.8692 (OUTLIER) cc_final: 0.8451 (m) REVERT: e 112 ASP cc_start: 0.7983 (t70) cc_final: 0.7716 (t0) REVERT: e 113 ASP cc_start: 0.8199 (p0) cc_final: 0.7930 (p0) REVERT: e 179 PHE cc_start: 0.8367 (OUTLIER) cc_final: 0.7645 (t80) REVERT: e 185 LYS cc_start: 0.8271 (mttt) cc_final: 0.8012 (mmmm) REVERT: e 225 LYS cc_start: 0.8474 (tptp) cc_final: 0.8273 (tptp) REVERT: e 268 LYS cc_start: 0.8588 (mmtt) cc_final: 0.8344 (mmmt) REVERT: e 297 LYS cc_start: 0.8536 (ttmm) cc_final: 0.8144 (ttmm) REVERT: e 307 LYS cc_start: 0.7705 (mmmm) cc_final: 0.6931 (mmmm) REVERT: e 308 GLU cc_start: 0.7580 (tt0) cc_final: 0.7083 (tt0) REVERT: e 311 ASP cc_start: 0.7527 (m-30) cc_final: 0.6709 (m-30) REVERT: e 312 ASP cc_start: 0.8268 (t70) cc_final: 0.8002 (t0) REVERT: e 315 LYS cc_start: 0.8726 (mtpt) cc_final: 0.8405 (mmtt) REVERT: e 327 PHE cc_start: 0.9209 (OUTLIER) cc_final: 0.8795 (m-80) REVERT: e 339 ASP cc_start: 0.7693 (t0) cc_final: 0.7418 (t0) REVERT: e 349 GLN cc_start: 0.8723 (tm-30) cc_final: 0.8430 (tm-30) REVERT: e 352 GLU cc_start: 0.7671 (tp30) cc_final: 0.7335 (tp30) REVERT: e 361 ARG cc_start: 0.8021 (mtp85) cc_final: 0.7739 (mtp85) REVERT: e 389 LYS cc_start: 0.8485 (ptpp) cc_final: 0.8109 (ptpp) REVERT: e 396 GLU cc_start: 0.7169 (mt-10) cc_final: 0.6889 (mt-10) REVERT: e 436 ASP cc_start: 0.7604 (t0) cc_final: 0.7302 (t0) REVERT: e 457 GLU cc_start: 0.7510 (mm-30) cc_final: 0.7201 (mm-30) REVERT: e 490 ASP cc_start: 0.7816 (t0) cc_final: 0.7493 (t0) REVERT: e 503 LEU cc_start: 0.8549 (OUTLIER) cc_final: 0.8036 (mm) REVERT: e 528 VAL cc_start: 0.8299 (t) cc_final: 0.7859 (m) REVERT: e 544 LEU cc_start: 0.8396 (tp) cc_final: 0.8160 (tp) REVERT: e 552 ASP cc_start: 0.7523 (t0) cc_final: 0.7069 (t0) REVERT: g 5 VAL cc_start: 0.8007 (OUTLIER) cc_final: 0.7690 (p) REVERT: g 19 GLN cc_start: 0.7907 (mm-40) cc_final: 0.7668 (mm110) REVERT: g 29 LYS cc_start: 0.8464 (mtmm) cc_final: 0.8224 (mmmt) REVERT: g 48 LEU cc_start: 0.8924 (mt) cc_final: 0.8647 (mt) REVERT: g 78 MET cc_start: 0.8646 (mmm) cc_final: 0.8366 (mmm) REVERT: g 86 ASP cc_start: 0.8362 (t0) cc_final: 0.7938 (t0) REVERT: g 102 GLU cc_start: 0.7513 (tp30) cc_final: 0.6435 (tp30) REVERT: g 115 ASN cc_start: 0.8726 (t0) cc_final: 0.8362 (t0) REVERT: g 154 LEU cc_start: 0.8450 (OUTLIER) cc_final: 0.8080 (tt) REVERT: g 173 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7318 (mm-30) REVERT: g 220 LEU cc_start: 0.8694 (OUTLIER) cc_final: 0.8332 (pp) REVERT: g 262 GLU cc_start: 0.7058 (mt-10) cc_final: 0.6651 (mt-10) REVERT: g 265 LYS cc_start: 0.8848 (mtmm) cc_final: 0.8620 (mtmm) REVERT: g 276 GLU cc_start: 0.7284 (tp30) cc_final: 0.7004 (tp30) REVERT: g 278 GLU cc_start: 0.7613 (tt0) cc_final: 0.7366 (tt0) REVERT: g 283 MET cc_start: 0.8000 (ttm) cc_final: 0.7751 (ttm) REVERT: g 356 LYS cc_start: 0.8129 (tmmt) cc_final: 0.7860 (tttp) REVERT: g 451 GLU cc_start: 0.7258 (tp30) cc_final: 0.6812 (tp30) REVERT: g 460 MET cc_start: 0.8277 (OUTLIER) cc_final: 0.7597 (mtp) REVERT: g 480 GLU cc_start: 0.7762 (mp0) cc_final: 0.7297 (mp0) REVERT: g 489 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7450 (mm-30) REVERT: g 498 GLN cc_start: 0.8155 (pm20) cc_final: 0.7931 (pm20) REVERT: g 499 GLN cc_start: 0.8531 (pp30) cc_final: 0.8057 (pp30) REVERT: g 503 GLN cc_start: 0.7997 (tp-100) cc_final: 0.7618 (tm-30) REVERT: g 529 SER cc_start: 0.8916 (m) cc_final: 0.8640 (p) REVERT: h 18 ASP cc_start: 0.7572 (t0) cc_final: 0.7372 (t0) REVERT: h 59 LYS cc_start: 0.8971 (mmmm) cc_final: 0.8750 (mmmm) REVERT: h 65 ASP cc_start: 0.8602 (p0) cc_final: 0.8215 (p0) REVERT: h 76 VAL cc_start: 0.8735 (t) cc_final: 0.8461 (m) REVERT: h 107 GLU cc_start: 0.7781 (tp30) cc_final: 0.7335 (tp30) REVERT: h 110 LYS cc_start: 0.8740 (ttmm) cc_final: 0.8498 (ttmm) REVERT: h 139 LYS cc_start: 0.8761 (tppt) cc_final: 0.8474 (tppp) REVERT: h 142 GLU cc_start: 0.7482 (mt-10) cc_final: 0.7255 (mm-30) REVERT: h 166 MET cc_start: 0.8500 (mmm) cc_final: 0.8104 (mmm) REVERT: h 173 ASN cc_start: 0.8576 (m110) cc_final: 0.8328 (m-40) REVERT: h 184 ASP cc_start: 0.8035 (m-30) cc_final: 0.7508 (m-30) REVERT: h 197 LYS cc_start: 0.8559 (mtpt) cc_final: 0.8223 (mtpt) REVERT: h 262 GLU cc_start: 0.7442 (OUTLIER) cc_final: 0.7212 (mm-30) REVERT: h 274 GLU cc_start: 0.8170 (mm-30) cc_final: 0.7783 (mp0) REVERT: h 280 GLU cc_start: 0.7517 (tm-30) cc_final: 0.7281 (tm-30) REVERT: h 301 ASP cc_start: 0.7900 (t0) cc_final: 0.7550 (t0) REVERT: h 324 ASN cc_start: 0.8236 (t0) cc_final: 0.7948 (t0) REVERT: h 327 ILE cc_start: 0.8703 (mm) cc_final: 0.8416 (tt) REVERT: h 356 GLN cc_start: 0.8209 (pt0) cc_final: 0.8003 (tt0) REVERT: h 372 LYS cc_start: 0.8801 (mmtp) cc_final: 0.8441 (mmmm) REVERT: h 417 GLU cc_start: 0.7367 (mp0) cc_final: 0.6822 (mp0) REVERT: h 419 GLU cc_start: 0.7426 (tm-30) cc_final: 0.7166 (tm-30) REVERT: h 451 ARG cc_start: 0.7781 (tpp80) cc_final: 0.7564 (ttm-80) REVERT: h 455 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7267 (mm-30) REVERT: h 476 GLU cc_start: 0.7915 (tp30) cc_final: 0.6993 (mm-30) REVERT: h 494 LYS cc_start: 0.8503 (mmtm) cc_final: 0.8044 (mmtm) REVERT: h 497 TRP cc_start: 0.8804 (m-10) cc_final: 0.8556 (m-10) REVERT: h 498 GLU cc_start: 0.7501 (mt-10) cc_final: 0.7225 (mt-10) REVERT: p 66 GLU cc_start: 0.7722 (mt-10) cc_final: 0.7347 (mt-10) REVERT: p 92 GLU cc_start: 0.8071 (mt-10) cc_final: 0.7658 (mt-10) REVERT: p 95 LYS cc_start: 0.9070 (mttt) cc_final: 0.8776 (mttt) REVERT: p 104 LYS cc_start: 0.8781 (tptm) cc_final: 0.8567 (tptm) REVERT: p 171 GLU cc_start: 0.7637 (tt0) cc_final: 0.7424 (tt0) REVERT: p 176 ARG cc_start: 0.7433 (mtm180) cc_final: 0.7030 (mtm110) REVERT: p 185 ASN cc_start: 0.8446 (m-40) cc_final: 0.8165 (m-40) REVERT: p 196 GLU cc_start: 0.7348 (mt-10) cc_final: 0.7135 (mt-10) REVERT: p 199 LYS cc_start: 0.8163 (tptt) cc_final: 0.7958 (tptt) REVERT: p 200 ASN cc_start: 0.8563 (t0) cc_final: 0.8329 (t0) REVERT: p 201 MET cc_start: 0.8122 (OUTLIER) cc_final: 0.7570 (tmm) REVERT: p 202 ILE cc_start: 0.6362 (OUTLIER) cc_final: 0.5797 (mm) REVERT: p 218 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.8045 (tt0) REVERT: q 7 GLN cc_start: 0.8451 (tm-30) cc_final: 0.8025 (tm-30) REVERT: q 58 HIS cc_start: 0.8533 (p90) cc_final: 0.8292 (p90) REVERT: q 61 LYS cc_start: 0.8228 (ttpp) cc_final: 0.7891 (ttpp) REVERT: q 62 ILE cc_start: 0.8577 (mt) cc_final: 0.8367 (mt) REVERT: q 90 GLU cc_start: 0.7290 (mm-30) cc_final: 0.6961 (tp30) REVERT: q 91 GLN cc_start: 0.8646 (tt0) cc_final: 0.8356 (tt0) REVERT: q 109 GLU cc_start: 0.7663 (tp30) cc_final: 0.6989 (tp30) REVERT: q 113 VAL cc_start: 0.8888 (OUTLIER) cc_final: 0.8611 (p) REVERT: q 144 GLU cc_start: 0.7625 (mp0) cc_final: 0.7109 (mp0) REVERT: q 155 ASP cc_start: 0.8513 (t0) cc_final: 0.8312 (t70) REVERT: q 161 LYS cc_start: 0.8501 (mttt) cc_final: 0.7943 (mtmm) REVERT: q 162 MET cc_start: 0.7929 (tpp) cc_final: 0.7397 (tpt) REVERT: q 179 SER cc_start: 0.8696 (m) cc_final: 0.8383 (t) REVERT: q 184 GLU cc_start: 0.7725 (tp30) cc_final: 0.7318 (mm-30) REVERT: q 255 ASP cc_start: 0.8282 (t0) cc_final: 0.8004 (t70) REVERT: q 256 ILE cc_start: 0.8734 (mt) cc_final: 0.7707 (mp) REVERT: q 285 ASP cc_start: 0.8420 (t0) cc_final: 0.7797 (t70) REVERT: q 293 ASP cc_start: 0.7233 (m-30) cc_final: 0.6914 (m-30) REVERT: q 297 GLU cc_start: 0.7781 (mm-30) cc_final: 0.7574 (mm-30) REVERT: q 307 GLU cc_start: 0.7034 (tp30) cc_final: 0.6650 (tp30) REVERT: q 335 VAL cc_start: 0.8628 (t) cc_final: 0.8352 (t) REVERT: q 343 ARG cc_start: 0.6812 (mtt180) cc_final: 0.6595 (mtt180) REVERT: q 409 LYS cc_start: 0.8464 (tttp) cc_final: 0.8074 (tppt) REVERT: q 473 GLU cc_start: 0.8098 (tp30) cc_final: 0.7776 (tp30) REVERT: q 515 GLU cc_start: 0.7962 (mp0) cc_final: 0.7704 (mp0) REVERT: q 526 PHE cc_start: 0.8432 (t80) cc_final: 0.8200 (t80) REVERT: z 32 VAL cc_start: 0.9378 (OUTLIER) cc_final: 0.9121 (p) REVERT: z 85 GLU cc_start: 0.7638 (mt-10) cc_final: 0.7206 (tt0) REVERT: z 100 GLU cc_start: 0.7704 (tp30) cc_final: 0.7284 (tp30) REVERT: z 120 ASP cc_start: 0.7902 (m-30) cc_final: 0.7504 (m-30) REVERT: z 131 LYS cc_start: 0.8364 (mmmm) cc_final: 0.8144 (ttmm) REVERT: z 151 LEU cc_start: 0.8360 (mt) cc_final: 0.8098 (mm) REVERT: z 246 GLU cc_start: 0.7500 (tp30) cc_final: 0.7264 (tm-30) REVERT: z 257 ASP cc_start: 0.8342 (t0) cc_final: 0.8039 (t0) REVERT: z 271 ASP cc_start: 0.7685 (m-30) cc_final: 0.7271 (m-30) REVERT: z 299 LYS cc_start: 0.8123 (mttt) cc_final: 0.7723 (mttm) REVERT: z 355 TYR cc_start: 0.8782 (p90) cc_final: 0.8414 (p90) REVERT: z 374 LYS cc_start: 0.8497 (mmtt) cc_final: 0.8170 (mmmt) REVERT: z 408 ASP cc_start: 0.8034 (OUTLIER) cc_final: 0.7563 (p0) REVERT: z 425 TYR cc_start: 0.8564 (t80) cc_final: 0.8258 (t80) REVERT: z 445 GLU cc_start: 0.7755 (tp30) cc_final: 0.7306 (tp30) REVERT: z 465 ASP cc_start: 0.7482 (t70) cc_final: 0.7160 (t0) REVERT: z 484 ASP cc_start: 0.6692 (t0) cc_final: 0.6176 (t0) REVERT: z 492 ASP cc_start: 0.7892 (t70) cc_final: 0.7273 (p0) REVERT: z 497 ASP cc_start: 0.7673 (t0) cc_final: 0.7075 (p0) REVERT: z 499 CYS cc_start: 0.7946 (p) cc_final: 0.7625 (p) REVERT: z 500 ASP cc_start: 0.7477 (t0) cc_final: 0.7152 (t70) outliers start: 335 outliers final: 229 residues processed: 2488 average time/residue: 0.7193 time to fit residues: 2960.6594 Evaluate side-chains 2517 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 2256 time to evaluate : 6.137 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 88 GLN Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 126 ILE Chi-restraints excluded: chain A residue 205 VAL Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 298 THR Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 541 ILE Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 86 ASP Chi-restraints excluded: chain B residue 108 LYS Chi-restraints excluded: chain B residue 146 LYS Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 252 VAL Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 359 CYS Chi-restraints excluded: chain B residue 360 LYS Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain B residue 487 ILE Chi-restraints excluded: chain B residue 488 VAL Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 108 GLU Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 200 VAL Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 242 SER Chi-restraints excluded: chain D residue 290 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 203 MET Chi-restraints excluded: chain E residue 219 VAL Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 353 HIS Chi-restraints excluded: chain E residue 401 THR Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 452 LEU Chi-restraints excluded: chain E residue 457 GLU Chi-restraints excluded: chain G residue 155 ILE Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 235 SER Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 269 TRP Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 283 MET Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 512 ILE Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 349 CYS Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain H residue 498 GLU Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain P residue 69 ASP Chi-restraints excluded: chain P residue 90 LEU Chi-restraints excluded: chain P residue 92 GLU Chi-restraints excluded: chain P residue 98 GLU Chi-restraints excluded: chain P residue 106 GLU Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain P residue 180 ASN Chi-restraints excluded: chain P residue 202 ILE Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 151 THR Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 158 GLU Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 274 LEU Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 319 LEU Chi-restraints excluded: chain Q residue 341 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 457 GLU 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 Q residue 546 MET Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 163 ASP Chi-restraints excluded: chain Z residue 238 VAL Chi-restraints excluded: chain Z residue 363 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 529 LEU Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 5 PHE Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 169 ILE Chi-restraints excluded: chain a residue 188 LYS Chi-restraints excluded: chain a residue 189 THR Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 341 MET Chi-restraints excluded: chain a residue 362 VAL Chi-restraints excluded: chain a residue 375 LYS Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 440 VAL Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain a residue 535 CYS Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain b residue 20 LEU Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 222 GLN Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain b residue 248 THR Chi-restraints excluded: chain b residue 253 ASP Chi-restraints excluded: chain b residue 254 SER Chi-restraints excluded: chain b residue 257 LYS Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 300 ASP Chi-restraints excluded: chain b residue 311 PHE Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 317 LEU Chi-restraints excluded: chain b residue 334 LYS Chi-restraints excluded: chain b residue 343 ILE Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 398 THR Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 217 GLN Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 261 ASP Chi-restraints excluded: chain d residue 298 ASN Chi-restraints excluded: chain d residue 311 MET Chi-restraints excluded: chain d residue 313 VAL Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 342 ASP Chi-restraints excluded: chain d residue 348 ASP Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 498 LEU Chi-restraints excluded: chain e residue 47 LYS Chi-restraints excluded: chain e residue 83 ILE Chi-restraints excluded: chain e residue 108 SER Chi-restraints excluded: chain e residue 109 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 188 LEU Chi-restraints excluded: chain e residue 223 LEU Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 310 ILE Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 367 GLN Chi-restraints excluded: chain e residue 374 LEU Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 414 MET Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 489 LEU Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 539 LEU Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 70 VAL Chi-restraints excluded: chain g residue 154 LEU Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 243 VAL Chi-restraints excluded: chain g residue 259 THR Chi-restraints excluded: chain g residue 298 GLU Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain g residue 370 ASN Chi-restraints excluded: chain g residue 460 MET Chi-restraints excluded: chain g residue 512 ILE Chi-restraints excluded: chain g residue 526 ARG Chi-restraints excluded: chain g residue 540 PHE Chi-restraints excluded: chain h residue 7 THR Chi-restraints excluded: chain h residue 210 GLU Chi-restraints excluded: chain h residue 229 PHE Chi-restraints excluded: chain h residue 262 GLU Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 385 VAL Chi-restraints excluded: chain h residue 399 ILE Chi-restraints excluded: chain h residue 459 PHE Chi-restraints excluded: chain h residue 468 LEU Chi-restraints excluded: chain h residue 488 ILE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 84 LEU Chi-restraints excluded: chain p residue 106 GLU Chi-restraints excluded: chain p residue 136 VAL Chi-restraints excluded: chain p residue 142 LEU Chi-restraints excluded: chain p residue 189 LEU Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 202 ILE Chi-restraints excluded: chain p residue 207 LEU Chi-restraints excluded: chain p residue 218 GLU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 224 VAL Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 14 PHE Chi-restraints excluded: chain q residue 78 VAL Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 113 VAL Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 226 MET Chi-restraints excluded: chain q residue 229 ASN Chi-restraints excluded: chain q residue 235 HIS Chi-restraints excluded: chain q residue 262 LYS Chi-restraints excluded: chain q residue 273 MET Chi-restraints excluded: chain q residue 326 LYS Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain q residue 436 LYS Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 32 VAL Chi-restraints excluded: chain z residue 169 VAL Chi-restraints excluded: chain z residue 268 LYS Chi-restraints excluded: chain z residue 353 LEU Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 467 LEU Chi-restraints excluded: chain z residue 527 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 881 random chunks: chunk 525 optimal weight: 5.9990 chunk 339 optimal weight: 4.9990 chunk 507 optimal weight: 6.9990 chunk 255 optimal weight: 0.7980 chunk 166 optimal weight: 0.8980 chunk 164 optimal weight: 8.9990 chunk 539 optimal weight: 5.9990 chunk 578 optimal weight: 5.9990 chunk 419 optimal weight: 2.9990 chunk 79 optimal weight: 0.0000 chunk 667 optimal weight: 1.9990 overall best weight: 1.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 28 GLN A 252 GLN B 47 GLN B 79 ASN E 337 GLN ** E 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 465 ASN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 283 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 204 ASN a 209 HIS ** a 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 485 GLN ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 132 GLN e 353 HIS e 367 GLN ** e 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 245 ASN q 129 GLN q 235 HIS q 283 GLN z 337 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7788 moved from start: 0.6789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 69414 Z= 0.223 Angle : 0.646 10.182 93671 Z= 0.313 Chirality : 0.043 0.216 11131 Planarity : 0.004 0.076 12004 Dihedral : 5.861 150.724 9582 Min Nonbonded Distance : 1.668 Molprobity Statistics. All-atom Clashscore : 11.45 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.24 % Favored : 95.73 % Rotamer: Outliers : 4.00 % Allowed : 23.99 % Favored : 72.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.82 % 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: 0.07 (0.09), residues: 8830 helix: 1.08 (0.08), residues: 4274 sheet: -0.53 (0.16), residues: 1042 loop : -1.00 (0.10), residues: 3514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP E 345 HIS 0.021 0.001 HIS E 353 PHE 0.021 0.001 PHE h 214 TYR 0.030 0.001 TYR z 510 ARG 0.012 0.001 ARG d 258 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2586 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 2285 time to evaluate : 6.302 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 11 ASP cc_start: 0.7266 (OUTLIER) cc_final: 0.7013 (p0) REVERT: A 59 ASP cc_start: 0.6975 (m-30) cc_final: 0.6640 (m-30) REVERT: A 88 GLN cc_start: 0.8223 (OUTLIER) cc_final: 0.7828 (mt0) REVERT: A 134 ARG cc_start: 0.8122 (ttp80) cc_final: 0.7832 (ttp80) REVERT: A 164 MET cc_start: 0.8430 (tpp) cc_final: 0.7765 (mmt) REVERT: A 177 SER cc_start: 0.8787 (m) cc_final: 0.8479 (p) REVERT: A 211 LYS cc_start: 0.8526 (mtmm) cc_final: 0.8117 (mtmt) REVERT: A 266 ASP cc_start: 0.7878 (t0) cc_final: 0.7676 (t0) REVERT: A 271 GLU cc_start: 0.7981 (tt0) cc_final: 0.7684 (tm-30) REVERT: A 280 ILE cc_start: 0.8831 (tt) cc_final: 0.8570 (tp) REVERT: A 322 LYS cc_start: 0.8498 (mtmm) cc_final: 0.8218 (mtmm) REVERT: A 324 GLU cc_start: 0.7576 (tm-30) cc_final: 0.6863 (tm-30) REVERT: A 325 ASP cc_start: 0.7804 (p0) cc_final: 0.7362 (p0) REVERT: A 349 THR cc_start: 0.8451 (t) cc_final: 0.8186 (p) REVERT: A 368 ASP cc_start: 0.7623 (t0) cc_final: 0.7330 (p0) REVERT: A 404 ASP cc_start: 0.7582 (m-30) cc_final: 0.7289 (t0) REVERT: A 410 LYS cc_start: 0.6211 (ttmt) cc_final: 0.5749 (tttp) REVERT: A 445 GLN cc_start: 0.8193 (tm-30) cc_final: 0.7822 (tp40) REVERT: A 450 GLU cc_start: 0.7779 (mm-30) cc_final: 0.7440 (mm-30) REVERT: A 506 ARG cc_start: 0.8279 (mtm110) cc_final: 0.7118 (mtm110) REVERT: A 508 LYS cc_start: 0.8508 (ptpp) cc_final: 0.8276 (pttp) REVERT: A 519 GLU cc_start: 0.7278 (mt-10) cc_final: 0.7051 (mt-10) REVERT: A 542 ASP cc_start: 0.8267 (t0) cc_final: 0.7890 (t0) REVERT: B 11 THR cc_start: 0.8515 (m) cc_final: 0.7848 (p) REVERT: B 31 ASP cc_start: 0.7447 (m-30) cc_final: 0.6940 (m-30) REVERT: B 107 GLU cc_start: 0.8115 (tt0) cc_final: 0.7770 (tt0) REVERT: B 175 GLU cc_start: 0.7325 (tp30) cc_final: 0.6853 (tp30) REVERT: B 224 LYS cc_start: 0.8265 (mmmm) cc_final: 0.7411 (mmmm) REVERT: B 231 ILE cc_start: 0.8634 (mt) cc_final: 0.8398 (mm) REVERT: B 242 LYS cc_start: 0.7952 (mmmt) cc_final: 0.7566 (mttp) REVERT: B 249 LYS cc_start: 0.8320 (mttt) cc_final: 0.8017 (mtpp) REVERT: B 315 GLU cc_start: 0.6353 (mm-30) cc_final: 0.6149 (mm-30) REVERT: B 336 LYS cc_start: 0.8693 (ttpp) cc_final: 0.7750 (ttpt) REVERT: B 342 VAL cc_start: 0.9115 (OUTLIER) cc_final: 0.8786 (m) REVERT: B 379 GLU cc_start: 0.7599 (tp30) cc_final: 0.6962 (mm-30) REVERT: B 408 GLU cc_start: 0.7533 (mp0) cc_final: 0.7293 (mp0) REVERT: D 13 ASN cc_start: 0.7541 (t160) cc_final: 0.7151 (t0) REVERT: D 44 MET cc_start: 0.8202 (mmm) cc_final: 0.7809 (mmm) REVERT: D 80 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7461 (mt-10) REVERT: D 125 GLN cc_start: 0.8581 (mm110) cc_final: 0.8187 (mm-40) REVERT: D 193 ASP cc_start: 0.7972 (t0) cc_final: 0.7719 (t70) REVERT: D 205 ASP cc_start: 0.8321 (t70) cc_final: 0.8032 (t0) REVERT: D 279 LYS cc_start: 0.8847 (mmmt) cc_final: 0.8626 (mmmm) REVERT: D 317 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.6895 (tm-30) REVERT: D 319 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7258 (mm-30) REVERT: D 351 GLU cc_start: 0.7362 (tt0) cc_final: 0.7015 (tt0) REVERT: D 353 ILE cc_start: 0.8384 (pt) cc_final: 0.7755 (pt) REVERT: D 391 GLU cc_start: 0.7542 (tt0) cc_final: 0.7284 (tt0) REVERT: D 418 GLU cc_start: 0.7790 (mp0) cc_final: 0.7397 (tp30) REVERT: D 427 LYS cc_start: 0.8902 (tttt) cc_final: 0.8568 (ttpt) REVERT: D 468 GLU cc_start: 0.7170 (tm-30) cc_final: 0.6413 (tm-30) REVERT: D 471 SER cc_start: 0.8389 (m) cc_final: 0.7949 (p) REVERT: D 472 LYS cc_start: 0.8249 (mttt) cc_final: 0.8036 (mttm) REVERT: D 490 THR cc_start: 0.8798 (t) cc_final: 0.8415 (p) REVERT: D 494 GLU cc_start: 0.7568 (tt0) cc_final: 0.7278 (tt0) REVERT: E 33 LYS cc_start: 0.8679 (tttm) cc_final: 0.8235 (ttmm) REVERT: E 80 GLU cc_start: 0.7561 (tt0) cc_final: 0.7344 (tt0) REVERT: E 113 ASP cc_start: 0.8019 (p0) cc_final: 0.7756 (p0) REVERT: E 117 ASP cc_start: 0.7678 (t0) cc_final: 0.7331 (t70) REVERT: E 182 ARG cc_start: 0.7584 (mmt90) cc_final: 0.7239 (mtt90) REVERT: E 192 ILE cc_start: 0.8800 (tt) cc_final: 0.8515 (tp) REVERT: E 282 LYS cc_start: 0.8860 (tptt) cc_final: 0.8553 (mmmm) REVERT: E 286 LYS cc_start: 0.8443 (mtmt) cc_final: 0.8149 (mtpp) REVERT: E 302 GLU cc_start: 0.8154 (tp30) cc_final: 0.7914 (tm-30) REVERT: E 308 GLU cc_start: 0.7646 (tt0) cc_final: 0.7397 (tt0) REVERT: E 330 GLU cc_start: 0.7983 (tp30) cc_final: 0.7610 (tp30) REVERT: E 379 ARG cc_start: 0.8418 (ptt-90) cc_final: 0.7678 (ptt-90) REVERT: E 396 GLU cc_start: 0.7110 (mt-10) cc_final: 0.6120 (mt-10) REVERT: E 461 GLN cc_start: 0.7911 (tm-30) cc_final: 0.6171 (tm-30) REVERT: E 466 GLN cc_start: 0.8352 (tt0) cc_final: 0.8137 (tt0) REVERT: E 496 SER cc_start: 0.8659 (t) cc_final: 0.8245 (m) REVERT: E 506 LYS cc_start: 0.8708 (mmmm) cc_final: 0.8311 (mmmm) REVERT: E 536 GLN cc_start: 0.8275 (tp40) cc_final: 0.7876 (mm-40) REVERT: G 8 MET cc_start: 0.7006 (pmm) cc_final: 0.6633 (pmm) REVERT: G 18 ARG cc_start: 0.8068 (tpp80) cc_final: 0.7732 (mmm-85) REVERT: G 19 GLN cc_start: 0.7828 (mp10) cc_final: 0.7617 (mp10) REVERT: G 66 ARG cc_start: 0.8491 (ttm-80) cc_final: 0.8236 (ttp80) REVERT: G 67 GLU cc_start: 0.7940 (mm-30) cc_final: 0.7472 (mm-30) REVERT: G 78 MET cc_start: 0.8317 (tpp) cc_final: 0.8060 (tpp) REVERT: G 80 GLU cc_start: 0.7975 (mm-30) cc_final: 0.7517 (mm-30) REVERT: G 86 ASP cc_start: 0.8463 (t0) cc_final: 0.8008 (t0) REVERT: G 87 GLU cc_start: 0.7463 (mp0) cc_final: 0.6962 (mp0) REVERT: G 127 LYS cc_start: 0.8038 (mppt) cc_final: 0.7822 (mppt) REVERT: G 151 MET cc_start: 0.8529 (tpp) cc_final: 0.8059 (mmm) REVERT: G 152 LYS cc_start: 0.8541 (mttt) cc_final: 0.8231 (mttm) REVERT: G 153 LYS cc_start: 0.8343 (ptpp) cc_final: 0.7848 (ptpp) REVERT: G 177 ASP cc_start: 0.8054 (m-30) cc_final: 0.7494 (m-30) REVERT: G 202 ARG cc_start: 0.7387 (ttp80) cc_final: 0.7171 (mmp80) REVERT: G 234 MET cc_start: 0.8241 (mmm) cc_final: 0.7543 (mmm) REVERT: G 247 ASP cc_start: 0.7996 (t0) cc_final: 0.7349 (t0) REVERT: G 269 TRP cc_start: 0.8104 (OUTLIER) cc_final: 0.5843 (t60) REVERT: G 298 GLU cc_start: 0.7628 (tt0) cc_final: 0.7222 (tt0) REVERT: G 299 LYS cc_start: 0.8073 (mmtm) cc_final: 0.7735 (mmtp) REVERT: G 322 LYS cc_start: 0.8104 (ptmm) cc_final: 0.7833 (ptpp) REVERT: G 330 ARG cc_start: 0.8245 (mmm-85) cc_final: 0.7736 (mmm-85) REVERT: G 339 ARG cc_start: 0.7859 (mmm-85) cc_final: 0.7474 (mmm-85) REVERT: G 343 LEU cc_start: 0.8645 (OUTLIER) cc_final: 0.8432 (tt) REVERT: G 493 GLN cc_start: 0.7848 (pp30) cc_final: 0.7376 (pp30) REVERT: G 509 MET cc_start: 0.8669 (tpp) cc_final: 0.7908 (mmt) REVERT: G 518 GLN cc_start: 0.8468 (mt0) cc_final: 0.8153 (mt0) REVERT: G 553 ASP cc_start: 0.7399 (p0) cc_final: 0.7088 (p0) REVERT: G 561 GLU cc_start: 0.7652 (mt-10) cc_final: 0.7287 (mt-10) REVERT: G 575 GLU cc_start: 0.7542 (mm-30) cc_final: 0.7261 (mm-30) REVERT: G 578 CYS cc_start: 0.8043 (m) cc_final: 0.7455 (m) REVERT: H 25 GLN cc_start: 0.4875 (pm20) cc_final: 0.4048 (tp40) REVERT: H 63 SER cc_start: 0.8225 (t) cc_final: 0.7813 (p) REVERT: H 111 GLU cc_start: 0.8096 (tp30) cc_final: 0.7732 (mm-30) REVERT: H 131 LYS cc_start: 0.8338 (tptt) cc_final: 0.8010 (tptp) REVERT: H 143 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8211 (mp) REVERT: H 173 ASN cc_start: 0.7997 (p0) cc_final: 0.7668 (p0) REVERT: H 179 VAL cc_start: 0.8768 (t) cc_final: 0.8471 (p) REVERT: H 195 ASP cc_start: 0.7344 (t70) cc_final: 0.7037 (t0) REVERT: H 221 LYS cc_start: 0.8173 (mtpt) cc_final: 0.7788 (mtpp) REVERT: H 235 LYS cc_start: 0.8332 (mptt) cc_final: 0.7925 (mptt) REVERT: H 247 GLU cc_start: 0.7473 (tt0) cc_final: 0.7037 (tt0) REVERT: H 342 LYS cc_start: 0.8413 (mmtt) cc_final: 0.7958 (mmtt) REVERT: H 353 GLU cc_start: 0.7698 (tt0) cc_final: 0.6910 (tm-30) REVERT: H 372 LYS cc_start: 0.8432 (mmmm) cc_final: 0.7754 (mmmm) REVERT: H 388 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7638 (tp30) REVERT: H 407 LYS cc_start: 0.8675 (mptt) cc_final: 0.8280 (mmtm) REVERT: H 419 GLU cc_start: 0.7800 (tp30) cc_final: 0.7582 (tp30) REVERT: H 447 GLU cc_start: 0.7969 (pt0) cc_final: 0.7632 (pp20) REVERT: H 463 GLU cc_start: 0.7640 (tt0) cc_final: 0.7344 (tt0) REVERT: H 487 ASN cc_start: 0.7914 (t0) cc_final: 0.7598 (t0) REVERT: H 488 ILE cc_start: 0.8890 (mt) cc_final: 0.8534 (mt) REVERT: H 521 ASP cc_start: 0.8321 (p0) cc_final: 0.7798 (p0) REVERT: P 80 LYS cc_start: 0.8625 (mtpt) cc_final: 0.7877 (mtpt) REVERT: P 104 LYS cc_start: 0.8931 (tppt) cc_final: 0.8658 (tppt) REVERT: P 110 GLU cc_start: 0.7854 (mm-30) cc_final: 0.7414 (mm-30) REVERT: P 155 HIS cc_start: 0.8562 (t70) cc_final: 0.8275 (t70) REVERT: P 183 GLU cc_start: 0.7580 (mt-10) cc_final: 0.7342 (mt-10) REVERT: P 193 TYR cc_start: 0.8516 (t80) cc_final: 0.8189 (t80) REVERT: P 199 LYS cc_start: 0.8415 (tptt) cc_final: 0.8066 (tptt) REVERT: P 218 GLU cc_start: 0.8262 (mt-10) cc_final: 0.8025 (mt-10) REVERT: P 229 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7659 (mt-10) REVERT: Q 30 LYS cc_start: 0.8903 (mmtm) cc_final: 0.8615 (mmtm) REVERT: Q 37 GLU cc_start: 0.7990 (tp30) cc_final: 0.7749 (tp30) REVERT: Q 67 ASP cc_start: 0.7182 (t0) cc_final: 0.6750 (t70) REVERT: Q 90 GLU cc_start: 0.7647 (tp30) cc_final: 0.7243 (tp30) REVERT: Q 169 SER cc_start: 0.9064 (m) cc_final: 0.8712 (p) REVERT: Q 171 LYS cc_start: 0.8819 (tptt) cc_final: 0.8447 (tmtt) REVERT: Q 180 GLU cc_start: 0.7941 (mm-30) cc_final: 0.7610 (mm-30) REVERT: Q 208 ARG cc_start: 0.7146 (OUTLIER) cc_final: 0.6701 (ptm160) REVERT: Q 255 ASP cc_start: 0.7778 (m-30) cc_final: 0.7349 (m-30) REVERT: Q 278 LYS cc_start: 0.9031 (mttt) cc_final: 0.8723 (mtmm) REVERT: Q 287 MET cc_start: 0.7677 (tpp) cc_final: 0.7381 (tpp) REVERT: Q 288 MET cc_start: 0.7874 (mmm) cc_final: 0.7595 (mmt) REVERT: Q 331 ARG cc_start: 0.6983 (ptp-170) cc_final: 0.6447 (ptp-170) REVERT: Q 334 ARG cc_start: 0.7983 (mtp180) cc_final: 0.7757 (mtm110) REVERT: Q 339 THR cc_start: 0.8859 (m) cc_final: 0.8487 (p) REVERT: Q 351 GLU cc_start: 0.7145 (mp0) cc_final: 0.6912 (mp0) REVERT: Q 361 MET cc_start: 0.8773 (pmm) cc_final: 0.8298 (pmm) REVERT: Q 362 GLU cc_start: 0.6457 (mm-30) cc_final: 0.5870 (mm-30) REVERT: Q 391 GLN cc_start: 0.8108 (tp40) cc_final: 0.7733 (tp-100) REVERT: Q 402 ASP cc_start: 0.7826 (m-30) cc_final: 0.7622 (m-30) REVERT: Q 465 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7454 (tm-30) REVERT: Q 470 ASP cc_start: 0.7679 (p0) cc_final: 0.6968 (p0) REVERT: Q 497 LYS cc_start: 0.9012 (mmtp) cc_final: 0.8742 (mptt) REVERT: Q 507 GLU cc_start: 0.7425 (OUTLIER) cc_final: 0.6486 (tm-30) REVERT: Q 533 GLU cc_start: 0.7572 (mm-30) cc_final: 0.7327 (mm-30) REVERT: Z 20 LYS cc_start: 0.8069 (mmtt) cc_final: 0.7601 (pttt) REVERT: Z 48 ASP cc_start: 0.8178 (m-30) cc_final: 0.7839 (p0) REVERT: Z 69 GLN cc_start: 0.7730 (mt0) cc_final: 0.7351 (mt0) REVERT: Z 85 GLU cc_start: 0.7502 (tt0) cc_final: 0.7123 (tt0) REVERT: Z 100 GLU cc_start: 0.7461 (tp30) cc_final: 0.7078 (tp30) REVERT: Z 123 GLU cc_start: 0.7430 (mm-30) cc_final: 0.6903 (mm-30) REVERT: Z 128 GLU cc_start: 0.7639 (mm-30) cc_final: 0.7230 (mm-30) REVERT: Z 135 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7624 (mm-30) REVERT: Z 148 GLU cc_start: 0.6819 (tp30) cc_final: 0.6485 (tp30) REVERT: Z 166 LEU cc_start: 0.8721 (tp) cc_final: 0.8418 (tt) REVERT: Z 275 LYS cc_start: 0.7918 (mttt) cc_final: 0.7555 (ttmm) REVERT: Z 283 GLU cc_start: 0.7490 (mm-30) cc_final: 0.7223 (mm-30) REVERT: Z 299 LYS cc_start: 0.7693 (mttm) cc_final: 0.7291 (mttt) REVERT: Z 321 LYS cc_start: 0.8583 (mtmp) cc_final: 0.8215 (mtmm) REVERT: Z 335 GLU cc_start: 0.7148 (mt-10) cc_final: 0.6712 (mt-10) REVERT: Z 341 GLU cc_start: 0.7889 (tp30) cc_final: 0.7244 (tp30) REVERT: Z 357 GLU cc_start: 0.7193 (tm-30) cc_final: 0.6692 (tm-30) REVERT: Z 374 LYS cc_start: 0.8599 (mmtt) cc_final: 0.8222 (mmmt) REVERT: Z 396 ARG cc_start: 0.7541 (mmm160) cc_final: 0.6951 (tpt170) REVERT: Z 465 ASP cc_start: 0.7810 (t0) cc_final: 0.6990 (t0) REVERT: Z 468 ASP cc_start: 0.7833 (m-30) cc_final: 0.6947 (m-30) REVERT: Z 476 GLU cc_start: 0.7605 (tp30) cc_final: 0.7220 (tp30) REVERT: Z 508 ASP cc_start: 0.7874 (t0) cc_final: 0.7594 (t0) REVERT: a 59 ASP cc_start: 0.7479 (m-30) cc_final: 0.7097 (m-30) REVERT: a 88 GLN cc_start: 0.8283 (mt0) cc_final: 0.7965 (mm-40) REVERT: a 89 GLN cc_start: 0.8230 (tm-30) cc_final: 0.7435 (tm-30) REVERT: a 93 GLU cc_start: 0.6639 (OUTLIER) cc_final: 0.5973 (mp0) REVERT: a 107 GLU cc_start: 0.7858 (tp30) cc_final: 0.7376 (tp30) REVERT: a 114 GLU cc_start: 0.7801 (mp0) cc_final: 0.7335 (mp0) REVERT: a 130 ARG cc_start: 0.7722 (ttm-80) cc_final: 0.7505 (tpp80) REVERT: a 135 GLU cc_start: 0.7607 (mm-30) cc_final: 0.7152 (mm-30) REVERT: a 139 PHE cc_start: 0.8547 (t80) cc_final: 0.8181 (t80) REVERT: a 143 VAL cc_start: 0.6504 (OUTLIER) cc_final: 0.6238 (p) REVERT: a 197 LYS cc_start: 0.8319 (mmmt) cc_final: 0.7921 (mmmm) REVERT: a 266 ASP cc_start: 0.7777 (t0) cc_final: 0.7489 (t0) REVERT: a 294 GLN cc_start: 0.8437 (OUTLIER) cc_final: 0.7263 (mp10) REVERT: a 298 THR cc_start: 0.8592 (m) cc_final: 0.8018 (t) REVERT: a 320 ARG cc_start: 0.8314 (mmm160) cc_final: 0.7811 (mmp80) REVERT: a 322 LYS cc_start: 0.8738 (ptpp) cc_final: 0.8382 (mtmm) REVERT: a 331 ARG cc_start: 0.8019 (tpt90) cc_final: 0.7578 (tmt-80) REVERT: a 351 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7644 (mt-10) REVERT: a 379 LYS cc_start: 0.8967 (tttp) cc_final: 0.8665 (tttp) REVERT: a 380 HIS cc_start: 0.8265 (m90) cc_final: 0.7469 (m90) REVERT: a 401 SER cc_start: 0.7964 (m) cc_final: 0.7635 (t) REVERT: a 403 HIS cc_start: 0.8614 (t-90) cc_final: 0.8377 (t70) REVERT: a 417 ASN cc_start: 0.8582 (OUTLIER) cc_final: 0.7536 (p0) REVERT: a 468 LYS cc_start: 0.8851 (mmmm) cc_final: 0.8436 (mmmm) REVERT: a 511 ASP cc_start: 0.8005 (t0) cc_final: 0.7719 (t70) REVERT: a 512 GLU cc_start: 0.6957 (mp0) cc_final: 0.6348 (mp0) REVERT: a 522 ILE cc_start: 0.7821 (tt) cc_final: 0.7538 (tp) REVERT: b 34 LYS cc_start: 0.8895 (ttpt) cc_final: 0.8671 (ttpp) REVERT: b 81 SER cc_start: 0.8800 (OUTLIER) cc_final: 0.8215 (p) REVERT: b 82 LYS cc_start: 0.8100 (ttpp) cc_final: 0.7461 (ttpp) REVERT: b 86 ASP cc_start: 0.7822 (m-30) cc_final: 0.7309 (m-30) REVERT: b 105 GLU cc_start: 0.7709 (mm-30) cc_final: 0.7247 (mm-30) REVERT: b 107 GLU cc_start: 0.8110 (tt0) cc_final: 0.7870 (tt0) REVERT: b 108 LYS cc_start: 0.8699 (mtmm) cc_final: 0.7992 (mtmm) REVERT: b 112 GLN cc_start: 0.7711 (tp-100) cc_final: 0.7393 (tp-100) REVERT: b 113 SER cc_start: 0.9185 (t) cc_final: 0.8722 (t) REVERT: b 114 LYS cc_start: 0.9042 (ttmm) cc_final: 0.8710 (ttmm) REVERT: b 133 ASP cc_start: 0.8364 (t70) cc_final: 0.7824 (t0) REVERT: b 205 ASP cc_start: 0.8166 (t0) cc_final: 0.7723 (t0) REVERT: b 217 LYS cc_start: 0.8979 (ptmt) cc_final: 0.8636 (ptmm) REVERT: b 222 GLN cc_start: 0.8565 (OUTLIER) cc_final: 0.7706 (mt0) REVERT: b 242 LYS cc_start: 0.7512 (mmtt) cc_final: 0.7180 (mttm) REVERT: b 248 THR cc_start: 0.9018 (OUTLIER) cc_final: 0.8724 (p) REVERT: b 249 LYS cc_start: 0.6415 (mmmt) cc_final: 0.5902 (mmmt) REVERT: b 253 ASP cc_start: 0.8228 (OUTLIER) cc_final: 0.7969 (p0) REVERT: b 263 LYS cc_start: 0.7995 (mtpp) cc_final: 0.7775 (ttmm) REVERT: b 295 GLU cc_start: 0.7875 (tp30) cc_final: 0.7434 (tp30) REVERT: b 296 GLN cc_start: 0.8391 (tm-30) cc_final: 0.8023 (tm-30) REVERT: b 315 GLU cc_start: 0.7574 (tp30) cc_final: 0.7325 (tp30) REVERT: b 328 THR cc_start: 0.8862 (p) cc_final: 0.8589 (p) REVERT: b 330 ASP cc_start: 0.7936 (p0) cc_final: 0.7658 (p0) REVERT: b 351 GLN cc_start: 0.6908 (tp40) cc_final: 0.6396 (tp40) REVERT: b 375 GLN cc_start: 0.7454 (mm-40) cc_final: 0.7120 (mm-40) REVERT: b 379 GLU cc_start: 0.7784 (tp30) cc_final: 0.7417 (tp30) REVERT: b 396 LYS cc_start: 0.8601 (ptmm) cc_final: 0.8361 (ptpp) REVERT: b 411 MET cc_start: 0.8735 (mtp) cc_final: 0.8385 (mtp) REVERT: b 450 PHE cc_start: 0.7913 (m-80) cc_final: 0.7684 (m-80) REVERT: b 495 ARG cc_start: 0.8556 (ttm-80) cc_final: 0.8217 (ttm-80) REVERT: b 512 ASP cc_start: 0.7205 (p0) cc_final: 0.6910 (p0) REVERT: b 520 ARG cc_start: 0.6719 (ttm-80) cc_final: 0.6349 (ttm-80) REVERT: d 26 ILE cc_start: 0.7974 (pt) cc_final: 0.7684 (mt) REVERT: d 45 ASP cc_start: 0.6738 (t0) cc_final: 0.6369 (t0) REVERT: d 47 MET cc_start: 0.7910 (ttm) cc_final: 0.7630 (ttm) REVERT: d 166 TYR cc_start: 0.8736 (m-80) cc_final: 0.8515 (m-80) REVERT: d 183 ASP cc_start: 0.5617 (OUTLIER) cc_final: 0.2939 (t0) REVERT: d 193 ASP cc_start: 0.7616 (t0) cc_final: 0.7388 (t0) REVERT: d 199 LYS cc_start: 0.8687 (mmmt) cc_final: 0.8377 (mmmm) REVERT: d 200 VAL cc_start: 0.8891 (t) cc_final: 0.8662 (p) REVERT: d 231 LYS cc_start: 0.8813 (ttmm) cc_final: 0.8356 (mtmm) REVERT: d 317 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7432 (mm-30) REVERT: d 322 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7668 (mm-30) REVERT: d 326 LYS cc_start: 0.9005 (ttpp) cc_final: 0.8438 (tptt) REVERT: d 335 ASP cc_start: 0.7417 (t0) cc_final: 0.7149 (p0) REVERT: d 352 GLU cc_start: 0.7204 (pm20) cc_final: 0.6922 (pm20) REVERT: d 389 GLU cc_start: 0.7385 (tp30) cc_final: 0.6722 (tp30) REVERT: d 404 LEU cc_start: 0.8507 (tp) cc_final: 0.8260 (tt) REVERT: d 442 GLU cc_start: 0.7920 (mm-30) cc_final: 0.7626 (mm-30) REVERT: d 461 ASN cc_start: 0.8091 (t0) cc_final: 0.7535 (t0) REVERT: d 472 LYS cc_start: 0.8320 (mtpt) cc_final: 0.7996 (mtpp) REVERT: d 495 GLU cc_start: 0.7932 (mm-30) cc_final: 0.7523 (mm-30) REVERT: e 39 LYS cc_start: 0.8674 (mttt) cc_final: 0.8087 (mttt) REVERT: e 40 ARG cc_start: 0.8496 (ptm-80) cc_final: 0.7859 (ttp80) REVERT: e 108 SER cc_start: 0.8691 (OUTLIER) cc_final: 0.8456 (m) REVERT: e 112 ASP cc_start: 0.7982 (t70) cc_final: 0.7717 (t0) REVERT: e 113 ASP cc_start: 0.8190 (p0) cc_final: 0.7980 (p0) REVERT: e 185 LYS cc_start: 0.8270 (mttt) cc_final: 0.8010 (mmmm) REVERT: e 268 LYS cc_start: 0.8435 (mmtt) cc_final: 0.8199 (mmmt) REVERT: e 297 LYS cc_start: 0.8603 (ttmm) cc_final: 0.8220 (ttmm) REVERT: e 307 LYS cc_start: 0.7744 (mmmm) cc_final: 0.6865 (mmmm) REVERT: e 308 GLU cc_start: 0.7597 (tt0) cc_final: 0.7116 (tt0) REVERT: e 311 ASP cc_start: 0.7488 (m-30) cc_final: 0.6752 (m-30) REVERT: e 312 ASP cc_start: 0.8261 (t70) cc_final: 0.7980 (t0) REVERT: e 315 LYS cc_start: 0.8647 (mtpt) cc_final: 0.8291 (mmtm) REVERT: e 327 PHE cc_start: 0.9182 (OUTLIER) cc_final: 0.8774 (m-80) REVERT: e 339 ASP cc_start: 0.7704 (t0) cc_final: 0.7429 (t0) REVERT: e 349 GLN cc_start: 0.8707 (tm-30) cc_final: 0.8418 (tm-30) REVERT: e 352 GLU cc_start: 0.7657 (tp30) cc_final: 0.7319 (tp30) REVERT: e 361 ARG cc_start: 0.8137 (mtp85) cc_final: 0.7771 (mtp85) REVERT: e 367 GLN cc_start: 0.7987 (OUTLIER) cc_final: 0.7770 (pt0) REVERT: e 389 LYS cc_start: 0.8487 (ptpp) cc_final: 0.8084 (ptpp) REVERT: e 396 GLU cc_start: 0.7184 (mt-10) cc_final: 0.6913 (mt-10) REVERT: e 436 ASP cc_start: 0.7598 (t0) cc_final: 0.7294 (t0) REVERT: e 457 GLU cc_start: 0.7504 (mm-30) cc_final: 0.7185 (mm-30) REVERT: e 470 ARG cc_start: 0.7708 (mtt90) cc_final: 0.7485 (mtt90) REVERT: e 490 ASP cc_start: 0.7828 (t0) cc_final: 0.7523 (t0) REVERT: e 503 LEU cc_start: 0.8572 (OUTLIER) cc_final: 0.8058 (mm) REVERT: e 528 VAL cc_start: 0.8183 (t) cc_final: 0.7741 (m) REVERT: e 544 LEU cc_start: 0.8359 (tp) cc_final: 0.8129 (tp) REVERT: e 552 ASP cc_start: 0.7645 (t0) cc_final: 0.7181 (t0) REVERT: g 5 VAL cc_start: 0.7988 (OUTLIER) cc_final: 0.7710 (p) REVERT: g 19 GLN cc_start: 0.7926 (mm-40) cc_final: 0.7687 (mm-40) REVERT: g 29 LYS cc_start: 0.8456 (mtmm) cc_final: 0.8207 (mmmt) REVERT: g 78 MET cc_start: 0.8620 (mmm) cc_final: 0.8352 (mmm) REVERT: g 86 ASP cc_start: 0.8355 (t0) cc_final: 0.7928 (t0) REVERT: g 102 GLU cc_start: 0.7514 (tp30) cc_final: 0.6412 (tp30) REVERT: g 115 ASN cc_start: 0.8748 (t0) cc_final: 0.8367 (t0) REVERT: g 153 LYS cc_start: 0.8015 (ptpp) cc_final: 0.7671 (ptpp) REVERT: g 154 LEU cc_start: 0.8434 (OUTLIER) cc_final: 0.8084 (tt) REVERT: g 173 GLU cc_start: 0.7787 (mm-30) cc_final: 0.7264 (mm-30) REVERT: g 220 LEU cc_start: 0.8698 (OUTLIER) cc_final: 0.8332 (pp) REVERT: g 262 GLU cc_start: 0.7064 (mt-10) cc_final: 0.6652 (mt-10) REVERT: g 265 LYS cc_start: 0.8826 (mtmm) cc_final: 0.8587 (mtmm) REVERT: g 278 GLU cc_start: 0.7727 (tt0) cc_final: 0.7478 (tt0) REVERT: g 283 MET cc_start: 0.8053 (ttm) cc_final: 0.7793 (ttm) REVERT: g 356 LYS cc_start: 0.8127 (tmmt) cc_final: 0.7803 (ptmm) REVERT: g 460 MET cc_start: 0.8259 (OUTLIER) cc_final: 0.7571 (mtp) REVERT: g 480 GLU cc_start: 0.7736 (mp0) cc_final: 0.7302 (mp0) REVERT: g 489 GLU cc_start: 0.7684 (mm-30) cc_final: 0.7441 (mm-30) REVERT: g 498 GLN cc_start: 0.8141 (pm20) cc_final: 0.7922 (pm20) REVERT: g 499 GLN cc_start: 0.8515 (pp30) cc_final: 0.8044 (pp30) REVERT: g 503 GLN cc_start: 0.7991 (tp-100) cc_final: 0.7608 (tm-30) REVERT: g 525 ILE cc_start: 0.8714 (tp) cc_final: 0.8428 (pt) REVERT: g 529 SER cc_start: 0.8958 (m) cc_final: 0.8639 (p) REVERT: g 584 ASP cc_start: 0.7810 (p0) cc_final: 0.7449 (p0) REVERT: h 59 LYS cc_start: 0.8968 (mmmm) cc_final: 0.8747 (mmmm) REVERT: h 65 ASP cc_start: 0.8576 (p0) cc_final: 0.8158 (p0) REVERT: h 76 VAL cc_start: 0.8767 (t) cc_final: 0.8500 (m) REVERT: h 107 GLU cc_start: 0.7788 (tp30) cc_final: 0.7342 (tp30) REVERT: h 110 LYS cc_start: 0.8740 (ttmm) cc_final: 0.8495 (ttmm) REVERT: h 139 LYS cc_start: 0.8756 (tppt) cc_final: 0.8032 (tppt) REVERT: h 156 GLU cc_start: 0.7638 (pm20) cc_final: 0.6971 (pm20) REVERT: h 166 MET cc_start: 0.8463 (mmm) cc_final: 0.8058 (mmm) REVERT: h 184 ASP cc_start: 0.8065 (m-30) cc_final: 0.7521 (m-30) REVERT: h 197 LYS cc_start: 0.8520 (mtpt) cc_final: 0.8223 (mtpt) REVERT: h 262 GLU cc_start: 0.7437 (mm-30) cc_final: 0.7234 (mm-30) REVERT: h 274 GLU cc_start: 0.8146 (mm-30) cc_final: 0.7789 (mp0) REVERT: h 280 GLU cc_start: 0.7511 (tm-30) cc_final: 0.7284 (tm-30) REVERT: h 301 ASP cc_start: 0.7804 (t0) cc_final: 0.7506 (t0) REVERT: h 324 ASN cc_start: 0.8212 (t0) cc_final: 0.7938 (t0) REVERT: h 327 ILE cc_start: 0.8698 (mm) cc_final: 0.8426 (tt) REVERT: h 353 GLU cc_start: 0.7586 (tt0) cc_final: 0.7324 (tt0) REVERT: h 372 LYS cc_start: 0.8805 (mmtp) cc_final: 0.8425 (mmmm) REVERT: h 417 GLU cc_start: 0.7399 (mp0) cc_final: 0.6826 (mp0) REVERT: h 451 ARG cc_start: 0.7800 (tpp80) cc_final: 0.7517 (ttm-80) REVERT: h 476 GLU cc_start: 0.7892 (tp30) cc_final: 0.7206 (mm-30) REVERT: h 492 PHE cc_start: 0.7809 (OUTLIER) cc_final: 0.7551 (m-80) REVERT: p 66 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7332 (mt-10) REVERT: p 92 GLU cc_start: 0.8075 (mt-10) cc_final: 0.7655 (mt-10) REVERT: p 95 LYS cc_start: 0.9065 (mttt) cc_final: 0.8773 (mttt) REVERT: p 104 LYS cc_start: 0.8772 (tptm) cc_final: 0.8565 (tptm) REVERT: p 171 GLU cc_start: 0.7644 (tt0) cc_final: 0.7370 (tt0) REVERT: p 176 ARG cc_start: 0.7552 (mtm180) cc_final: 0.7197 (mtm110) REVERT: p 185 ASN cc_start: 0.8425 (m-40) cc_final: 0.8153 (m-40) REVERT: p 196 GLU cc_start: 0.7356 (mt-10) cc_final: 0.7137 (mt-10) REVERT: p 200 ASN cc_start: 0.8573 (t0) cc_final: 0.8353 (t0) REVERT: p 201 MET cc_start: 0.8126 (OUTLIER) cc_final: 0.7572 (tmm) REVERT: p 202 ILE cc_start: 0.6391 (OUTLIER) cc_final: 0.5816 (mm) REVERT: p 218 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.8020 (tt0) REVERT: q 7 GLN cc_start: 0.8464 (tm-30) cc_final: 0.8034 (tm-30) REVERT: q 58 HIS cc_start: 0.8437 (p90) cc_final: 0.8204 (p90) REVERT: q 61 LYS cc_start: 0.8223 (ttpp) cc_final: 0.7879 (ttpp) REVERT: q 62 ILE cc_start: 0.8615 (mt) cc_final: 0.8410 (mt) REVERT: q 91 GLN cc_start: 0.8615 (tt0) cc_final: 0.8350 (tt0) REVERT: q 109 GLU cc_start: 0.7689 (tp30) cc_final: 0.7378 (tp30) REVERT: q 113 VAL cc_start: 0.8863 (OUTLIER) cc_final: 0.8579 (p) REVERT: q 144 GLU cc_start: 0.7614 (mp0) cc_final: 0.7099 (mp0) REVERT: q 161 LYS cc_start: 0.8497 (mttt) cc_final: 0.7971 (mtmm) REVERT: q 162 MET cc_start: 0.7914 (tpp) cc_final: 0.7476 (tpt) REVERT: q 179 SER cc_start: 0.8544 (m) cc_final: 0.8294 (t) REVERT: q 184 GLU cc_start: 0.7735 (tp30) cc_final: 0.7268 (mm-30) REVERT: q 277 SER cc_start: 0.8462 (t) cc_final: 0.8056 (p) REVERT: q 293 ASP cc_start: 0.7219 (m-30) cc_final: 0.6949 (m-30) REVERT: q 307 GLU cc_start: 0.6976 (tp30) cc_final: 0.6593 (tp30) REVERT: q 335 VAL cc_start: 0.8576 (t) cc_final: 0.8315 (t) REVERT: q 409 LYS cc_start: 0.8451 (tttp) cc_final: 0.8080 (tppt) REVERT: q 473 GLU cc_start: 0.8086 (tp30) cc_final: 0.7765 (tp30) REVERT: q 515 GLU cc_start: 0.8004 (mp0) cc_final: 0.7680 (mp0) REVERT: q 526 PHE cc_start: 0.8374 (t80) cc_final: 0.8167 (t80) REVERT: z 27 GLU cc_start: 0.7383 (mm-30) cc_final: 0.7073 (mm-30) REVERT: z 70 SER cc_start: 0.9096 (t) cc_final: 0.8854 (p) REVERT: z 85 GLU cc_start: 0.7619 (mt-10) cc_final: 0.7217 (tt0) REVERT: z 100 GLU cc_start: 0.7682 (tp30) cc_final: 0.7395 (tp30) REVERT: z 120 ASP cc_start: 0.7879 (m-30) cc_final: 0.7469 (m-30) REVERT: z 131 LYS cc_start: 0.8435 (mmmm) cc_final: 0.8113 (ttmm) REVERT: z 135 GLU cc_start: 0.7736 (pp20) cc_final: 0.7422 (pp20) REVERT: z 151 LEU cc_start: 0.8379 (mt) cc_final: 0.8119 (mm) REVERT: z 176 ASP cc_start: 0.8082 (m-30) cc_final: 0.7859 (m-30) REVERT: z 245 THR cc_start: 0.5839 (m) cc_final: 0.4850 (p) REVERT: z 257 ASP cc_start: 0.8391 (t0) cc_final: 0.8100 (t0) REVERT: z 271 ASP cc_start: 0.7724 (m-30) cc_final: 0.7194 (m-30) REVERT: z 299 LYS cc_start: 0.8266 (mttt) cc_final: 0.7896 (mttm) REVERT: z 322 ARG cc_start: 0.7930 (tpt170) cc_final: 0.7730 (mmm160) REVERT: z 358 THR cc_start: 0.8905 (m) cc_final: 0.8691 (p) REVERT: z 374 LYS cc_start: 0.8461 (mmtt) cc_final: 0.8154 (mmmt) REVERT: z 408 ASP cc_start: 0.7987 (OUTLIER) cc_final: 0.7529 (p0) REVERT: z 425 TYR cc_start: 0.8566 (t80) cc_final: 0.8292 (t80) REVERT: z 445 GLU cc_start: 0.7748 (tp30) cc_final: 0.7309 (tp30) REVERT: z 465 ASP cc_start: 0.7464 (t70) cc_final: 0.7152 (t0) REVERT: z 484 ASP cc_start: 0.6826 (t0) cc_final: 0.6330 (t0) REVERT: z 492 ASP cc_start: 0.7907 (t70) cc_final: 0.7380 (p0) REVERT: z 497 ASP cc_start: 0.7510 (t0) cc_final: 0.6913 (t0) REVERT: z 499 CYS cc_start: 0.8005 (p) cc_final: 0.7700 (p) REVERT: z 510 TYR cc_start: 0.8097 (t80) cc_final: 0.7879 (t80) outliers start: 301 outliers final: 225 residues processed: 2440 average time/residue: 0.7007 time to fit residues: 2817.4494 Evaluate side-chains 2499 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 2241 time to evaluate : 6.089 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ASP Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 88 GLN Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 126 ILE Chi-restraints excluded: chain A residue 179 MET Chi-restraints excluded: chain A residue 205 VAL Chi-restraints excluded: chain A residue 252 GLN Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 541 ILE Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 47 GLN Chi-restraints excluded: chain B residue 86 ASP Chi-restraints excluded: chain B residue 108 LYS Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 146 LYS Chi-restraints excluded: chain B residue 152 ASP Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 252 VAL Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 359 CYS Chi-restraints excluded: chain B residue 360 LYS Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain B residue 487 ILE Chi-restraints excluded: chain B residue 488 VAL Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 108 GLU Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 200 VAL Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 228 ARG Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 242 SER Chi-restraints excluded: chain D residue 290 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 203 MET Chi-restraints excluded: chain E residue 219 VAL Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 312 ASP Chi-restraints excluded: chain E residue 401 THR Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 452 LEU Chi-restraints excluded: chain E residue 457 GLU Chi-restraints excluded: chain G residue 155 ILE Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 235 SER Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 269 TRP Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 283 MET Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 343 LEU Chi-restraints excluded: chain G residue 512 ILE Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 349 CYS Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain H residue 498 GLU Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain H residue 522 GLU Chi-restraints excluded: chain P residue 69 ASP Chi-restraints excluded: chain P residue 90 LEU Chi-restraints excluded: chain P residue 92 GLU Chi-restraints excluded: chain P residue 98 GLU Chi-restraints excluded: chain P residue 106 GLU Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain P residue 180 ASN Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 104 MET Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 158 GLU Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 208 ARG Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 274 LEU Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 319 LEU Chi-restraints excluded: chain Q residue 341 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 457 GLU 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 Q residue 546 MET Chi-restraints excluded: chain Z residue 35 THR Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 163 ASP Chi-restraints excluded: chain Z residue 238 VAL Chi-restraints excluded: chain Z residue 363 LYS Chi-restraints excluded: chain Z residue 384 THR Chi-restraints excluded: chain Z residue 437 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 529 LEU Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 5 PHE Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 189 THR Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 326 LEU Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 341 MET Chi-restraints excluded: chain a residue 362 VAL Chi-restraints excluded: chain a residue 375 LYS Chi-restraints excluded: chain a residue 402 LEU Chi-restraints excluded: chain a residue 417 ASN Chi-restraints excluded: chain a residue 440 VAL Chi-restraints excluded: chain a residue 472 GLU Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain a residue 535 CYS Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 222 GLN Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain b residue 248 THR Chi-restraints excluded: chain b residue 253 ASP Chi-restraints excluded: chain b residue 254 SER Chi-restraints excluded: chain b residue 257 LYS Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 300 ASP Chi-restraints excluded: chain b residue 311 PHE Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 334 LYS Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 398 THR Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 261 ASP Chi-restraints excluded: chain d residue 298 ASN Chi-restraints excluded: chain d residue 311 MET Chi-restraints excluded: chain d residue 313 VAL Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 342 ASP Chi-restraints excluded: chain d residue 348 ASP Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 498 LEU Chi-restraints excluded: chain e residue 47 LYS Chi-restraints excluded: chain e residue 83 ILE Chi-restraints excluded: chain e residue 108 SER Chi-restraints excluded: chain e residue 109 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 188 LEU Chi-restraints excluded: chain e residue 223 LEU Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 310 ILE Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 367 GLN Chi-restraints excluded: chain e residue 374 LEU Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 414 MET Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 489 LEU Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 525 LEU Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 539 LEU Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 70 VAL Chi-restraints excluded: chain g residue 154 LEU Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 243 VAL Chi-restraints excluded: chain g residue 259 THR Chi-restraints excluded: chain g residue 298 GLU Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain g residue 460 MET Chi-restraints excluded: chain g residue 512 ILE Chi-restraints excluded: chain g residue 526 ARG Chi-restraints excluded: chain g residue 540 PHE Chi-restraints excluded: chain h residue 7 THR Chi-restraints excluded: chain h residue 229 PHE Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 459 PHE Chi-restraints excluded: chain h residue 468 LEU Chi-restraints excluded: chain h residue 482 VAL Chi-restraints excluded: chain h residue 488 ILE Chi-restraints excluded: chain h residue 492 PHE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 84 LEU Chi-restraints excluded: chain p residue 136 VAL Chi-restraints excluded: chain p residue 142 LEU Chi-restraints excluded: chain p residue 189 LEU Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 202 ILE Chi-restraints excluded: chain p residue 207 LEU Chi-restraints excluded: chain p residue 218 GLU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 224 VAL Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 14 PHE Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 113 VAL Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 226 MET Chi-restraints excluded: chain q residue 229 ASN Chi-restraints excluded: chain q residue 262 LYS Chi-restraints excluded: chain q residue 273 MET Chi-restraints excluded: chain q residue 326 LYS Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 169 VAL Chi-restraints excluded: chain z residue 193 MET Chi-restraints excluded: chain z residue 199 MET Chi-restraints excluded: chain z residue 217 HIS Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 467 LEU Chi-restraints excluded: chain z residue 527 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 881 random chunks: chunk 772 optimal weight: 7.9990 chunk 813 optimal weight: 4.9990 chunk 742 optimal weight: 7.9990 chunk 791 optimal weight: 0.8980 chunk 476 optimal weight: 10.0000 chunk 344 optimal weight: 4.9990 chunk 621 optimal weight: 0.8980 chunk 242 optimal weight: 7.9990 chunk 715 optimal weight: 0.7980 chunk 748 optimal weight: 0.6980 chunk 788 optimal weight: 0.0570 overall best weight: 0.6698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 252 GLN A 514 HIS D 461 ASN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 337 GLN ** E 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 536 GLN ** G 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 465 ASN ** G 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 283 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 142 ASN ** Z 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 515 ASN ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 485 GLN ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 132 GLN e 353 HIS e 367 GLN ** g 166 HIS ** 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 173 ASN h 345 HIS h 472 HIS q 129 GLN z 298 GLN z 337 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7764 moved from start: 0.6848 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 69414 Z= 0.184 Angle : 0.641 10.621 93671 Z= 0.310 Chirality : 0.042 0.231 11131 Planarity : 0.004 0.091 12004 Dihedral : 5.757 152.546 9582 Min Nonbonded Distance : 1.715 Molprobity Statistics. All-atom Clashscore : 11.29 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.05 % Favored : 95.91 % Rotamer: Outliers : 3.46 % Allowed : 24.85 % Favored : 71.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.82 % 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: 8830 helix: 1.18 (0.08), residues: 4262 sheet: -0.42 (0.16), residues: 1013 loop : -0.96 (0.10), residues: 3555 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP E 345 HIS 0.008 0.001 HIS G 231 PHE 0.023 0.001 PHE h 214 TYR 0.029 0.001 TYR g 203 ARG 0.014 0.001 ARG d 258 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2548 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 2287 time to evaluate : 6.177 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: A 59 ASP cc_start: 0.6931 (m-30) cc_final: 0.6607 (m-30) REVERT: A 88 GLN cc_start: 0.8202 (OUTLIER) cc_final: 0.7818 (mt0) REVERT: A 119 LYS cc_start: 0.8672 (mmmm) cc_final: 0.8419 (mmmt) REVERT: A 130 ARG cc_start: 0.7857 (mtt180) cc_final: 0.7649 (mtp180) REVERT: A 134 ARG cc_start: 0.8127 (ttp80) cc_final: 0.7833 (ttp80) REVERT: A 164 MET cc_start: 0.8439 (tpp) cc_final: 0.7762 (mmt) REVERT: A 177 SER cc_start: 0.8784 (m) cc_final: 0.8484 (p) REVERT: A 211 LYS cc_start: 0.8439 (mtmm) cc_final: 0.8019 (mtmt) REVERT: A 271 GLU cc_start: 0.7963 (tt0) cc_final: 0.7659 (tm-30) REVERT: A 274 ARG cc_start: 0.8162 (ttp-110) cc_final: 0.7814 (ttm-80) REVERT: A 280 ILE cc_start: 0.8784 (tt) cc_final: 0.8542 (tp) REVERT: A 322 LYS cc_start: 0.8462 (mtmm) cc_final: 0.8183 (mtmm) REVERT: A 325 ASP cc_start: 0.7713 (p0) cc_final: 0.7479 (p0) REVERT: A 349 THR cc_start: 0.8454 (t) cc_final: 0.8177 (p) REVERT: A 368 ASP cc_start: 0.7469 (t0) cc_final: 0.7232 (p0) REVERT: A 399 GLU cc_start: 0.6896 (mm-30) cc_final: 0.6422 (mm-30) REVERT: A 404 ASP cc_start: 0.7541 (m-30) cc_final: 0.7264 (t0) REVERT: A 410 LYS cc_start: 0.6138 (ttmt) cc_final: 0.5852 (tttm) REVERT: A 445 GLN cc_start: 0.8180 (tm-30) cc_final: 0.7825 (tp40) REVERT: A 450 GLU cc_start: 0.7767 (mm-30) cc_final: 0.7439 (mm-30) REVERT: A 480 TYR cc_start: 0.8732 (m-10) cc_final: 0.8480 (m-10) REVERT: A 506 ARG cc_start: 0.8252 (mtm110) cc_final: 0.7076 (mtm110) REVERT: A 508 LYS cc_start: 0.8605 (ptpp) cc_final: 0.8380 (pttp) REVERT: A 519 GLU cc_start: 0.7268 (mt-10) cc_final: 0.7042 (mt-10) REVERT: A 542 ASP cc_start: 0.8236 (t0) cc_final: 0.7859 (t0) REVERT: B 11 THR cc_start: 0.8525 (m) cc_final: 0.7870 (p) REVERT: B 31 ASP cc_start: 0.7370 (m-30) cc_final: 0.6877 (m-30) REVERT: B 47 GLN cc_start: 0.7509 (tp-100) cc_final: 0.7203 (tp-100) REVERT: B 107 GLU cc_start: 0.8061 (tt0) cc_final: 0.7765 (tt0) REVERT: B 175 GLU cc_start: 0.7294 (tp30) cc_final: 0.6840 (tp30) REVERT: B 224 LYS cc_start: 0.8189 (mmmm) cc_final: 0.7549 (mmmm) REVERT: B 231 ILE cc_start: 0.8594 (mt) cc_final: 0.8387 (mm) REVERT: B 242 LYS cc_start: 0.7969 (mmmt) cc_final: 0.7540 (mttp) REVERT: B 249 LYS cc_start: 0.8271 (mttt) cc_final: 0.7955 (mtpp) REVERT: B 324 GLU cc_start: 0.6893 (pt0) cc_final: 0.6583 (pt0) REVERT: B 331 GLU cc_start: 0.7958 (tp30) cc_final: 0.7515 (tp30) REVERT: B 342 VAL cc_start: 0.9103 (OUTLIER) cc_final: 0.8789 (m) REVERT: B 379 GLU cc_start: 0.7551 (tp30) cc_final: 0.6934 (mm-30) REVERT: B 408 GLU cc_start: 0.7546 (mp0) cc_final: 0.7226 (mp0) REVERT: D 44 MET cc_start: 0.8155 (mmm) cc_final: 0.7765 (mmm) REVERT: D 80 GLU cc_start: 0.7718 (mt-10) cc_final: 0.7437 (mt-10) REVERT: D 125 GLN cc_start: 0.8552 (mm110) cc_final: 0.8198 (mm110) REVERT: D 131 SER cc_start: 0.8829 (t) cc_final: 0.8599 (p) REVERT: D 205 ASP cc_start: 0.8295 (t70) cc_final: 0.8006 (t0) REVERT: D 279 LYS cc_start: 0.8848 (mmmt) cc_final: 0.8630 (mmmm) REVERT: D 317 GLU cc_start: 0.7502 (OUTLIER) cc_final: 0.6890 (tm-30) REVERT: D 319 GLU cc_start: 0.7761 (mm-30) cc_final: 0.7337 (mm-30) REVERT: D 351 GLU cc_start: 0.7337 (tt0) cc_final: 0.7014 (tt0) REVERT: D 353 ILE cc_start: 0.8433 (pt) cc_final: 0.7850 (pt) REVERT: D 391 GLU cc_start: 0.7528 (tt0) cc_final: 0.7285 (tt0) REVERT: D 427 LYS cc_start: 0.8919 (tttt) cc_final: 0.8548 (ttpt) REVERT: D 432 MET cc_start: 0.8477 (ptp) cc_final: 0.8126 (ptt) REVERT: D 441 GLN cc_start: 0.8359 (mm-40) cc_final: 0.8019 (mm-40) REVERT: D 468 GLU cc_start: 0.7119 (tm-30) cc_final: 0.6362 (tm-30) REVERT: D 471 SER cc_start: 0.8330 (m) cc_final: 0.7900 (p) REVERT: D 472 LYS cc_start: 0.8189 (mttt) cc_final: 0.7966 (mttm) REVERT: D 490 THR cc_start: 0.8773 (t) cc_final: 0.8383 (p) REVERT: D 494 GLU cc_start: 0.7554 (tt0) cc_final: 0.7248 (tt0) REVERT: D 499 GLN cc_start: 0.8452 (pt0) cc_final: 0.8238 (pt0) REVERT: E 33 LYS cc_start: 0.8673 (tttm) cc_final: 0.8235 (ttmm) REVERT: E 80 GLU cc_start: 0.7552 (tt0) cc_final: 0.7335 (tt0) REVERT: E 117 ASP cc_start: 0.7725 (t0) cc_final: 0.7365 (t70) REVERT: E 202 GLU cc_start: 0.7670 (mm-30) cc_final: 0.7424 (mm-30) REVERT: E 282 LYS cc_start: 0.8856 (tptt) cc_final: 0.8591 (mmmm) REVERT: E 286 LYS cc_start: 0.8495 (mtmt) cc_final: 0.8224 (mtpp) REVERT: E 308 GLU cc_start: 0.7645 (tt0) cc_final: 0.7383 (tt0) REVERT: E 330 GLU cc_start: 0.7875 (tp30) cc_final: 0.7628 (tp30) REVERT: E 352 GLU cc_start: 0.7730 (tp30) cc_final: 0.7315 (tp30) REVERT: E 379 ARG cc_start: 0.8419 (ptt-90) cc_final: 0.7692 (ptt-90) REVERT: E 396 GLU cc_start: 0.7093 (mt-10) cc_final: 0.6085 (mt-10) REVERT: E 466 GLN cc_start: 0.8470 (tt0) cc_final: 0.7756 (tt0) REVERT: E 470 ARG cc_start: 0.8410 (tpp80) cc_final: 0.7605 (mmt90) REVERT: E 496 SER cc_start: 0.8642 (t) cc_final: 0.8236 (m) REVERT: E 506 LYS cc_start: 0.8669 (mmmm) cc_final: 0.8380 (mmmm) REVERT: G 8 MET cc_start: 0.7045 (pmm) cc_final: 0.6642 (pmm) REVERT: G 18 ARG cc_start: 0.8055 (tpp80) cc_final: 0.7723 (mmm-85) REVERT: G 19 GLN cc_start: 0.7884 (mp10) cc_final: 0.7650 (mp10) REVERT: G 66 ARG cc_start: 0.8474 (ttm-80) cc_final: 0.8225 (ttp80) REVERT: G 67 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7481 (mm-30) REVERT: G 78 MET cc_start: 0.8289 (tpp) cc_final: 0.8003 (tpp) REVERT: G 80 GLU cc_start: 0.7958 (mm-30) cc_final: 0.7530 (mm-30) REVERT: G 86 ASP cc_start: 0.8462 (t0) cc_final: 0.8044 (t0) REVERT: G 87 GLU cc_start: 0.7444 (mp0) cc_final: 0.6964 (mp0) REVERT: G 127 LYS cc_start: 0.8019 (mppt) cc_final: 0.7799 (mppt) REVERT: G 151 MET cc_start: 0.8488 (tpp) cc_final: 0.7889 (mmm) REVERT: G 152 LYS cc_start: 0.8532 (mttt) cc_final: 0.8229 (mttm) REVERT: G 153 LYS cc_start: 0.8325 (ptpp) cc_final: 0.7813 (ptpp) REVERT: G 155 ILE cc_start: 0.8794 (OUTLIER) cc_final: 0.8461 (mt) REVERT: G 177 ASP cc_start: 0.8015 (m-30) cc_final: 0.7453 (m-30) REVERT: G 202 ARG cc_start: 0.7306 (ttp80) cc_final: 0.7099 (mmp80) REVERT: G 234 MET cc_start: 0.8233 (mmm) cc_final: 0.7622 (mmm) REVERT: G 247 ASP cc_start: 0.7992 (t0) cc_final: 0.7377 (t0) REVERT: G 269 TRP cc_start: 0.8029 (OUTLIER) cc_final: 0.5892 (t60) REVERT: G 298 GLU cc_start: 0.7620 (tt0) cc_final: 0.7210 (tt0) REVERT: G 299 LYS cc_start: 0.8069 (mmtm) cc_final: 0.7733 (mmtp) REVERT: G 322 LYS cc_start: 0.8048 (ptmm) cc_final: 0.7791 (ptpp) REVERT: G 330 ARG cc_start: 0.8227 (mmm-85) cc_final: 0.7741 (mmm-85) REVERT: G 473 SER cc_start: 0.8733 (t) cc_final: 0.8400 (p) REVERT: G 493 GLN cc_start: 0.7847 (pp30) cc_final: 0.7428 (pp30) REVERT: G 518 GLN cc_start: 0.8457 (mt0) cc_final: 0.8142 (mt0) REVERT: G 548 LYS cc_start: 0.8527 (mttt) cc_final: 0.8256 (mptt) REVERT: G 553 ASP cc_start: 0.7414 (p0) cc_final: 0.7117 (p0) REVERT: G 561 GLU cc_start: 0.7434 (mt-10) cc_final: 0.7031 (mt-10) REVERT: G 575 GLU cc_start: 0.7563 (mm-30) cc_final: 0.7274 (mm-30) REVERT: G 578 CYS cc_start: 0.8028 (m) cc_final: 0.7459 (m) REVERT: H 25 GLN cc_start: 0.4720 (pm20) cc_final: 0.4002 (tp40) REVERT: H 63 SER cc_start: 0.8186 (t) cc_final: 0.7751 (p) REVERT: H 107 GLU cc_start: 0.7715 (tp30) cc_final: 0.6773 (tp30) REVERT: H 111 GLU cc_start: 0.8074 (tp30) cc_final: 0.7473 (mm-30) REVERT: H 131 LYS cc_start: 0.8227 (tptt) cc_final: 0.7907 (tptp) REVERT: H 143 LEU cc_start: 0.8479 (OUTLIER) cc_final: 0.8205 (mp) REVERT: H 179 VAL cc_start: 0.8704 (t) cc_final: 0.8406 (p) REVERT: H 195 ASP cc_start: 0.7331 (t70) cc_final: 0.7088 (t0) REVERT: H 221 LYS cc_start: 0.8066 (mtpt) cc_final: 0.7680 (mtpp) REVERT: H 235 LYS cc_start: 0.8290 (mptt) cc_final: 0.7865 (mptt) REVERT: H 247 GLU cc_start: 0.7442 (tt0) cc_final: 0.7020 (tt0) REVERT: H 266 ASP cc_start: 0.8178 (m-30) cc_final: 0.7909 (t0) REVERT: H 342 LYS cc_start: 0.8374 (mmtt) cc_final: 0.7946 (mmtt) REVERT: H 353 GLU cc_start: 0.7550 (tt0) cc_final: 0.7083 (tm-30) REVERT: H 372 LYS cc_start: 0.8465 (mmmm) cc_final: 0.8218 (mmmm) REVERT: H 388 GLU cc_start: 0.7975 (mm-30) cc_final: 0.7643 (tp30) REVERT: H 407 LYS cc_start: 0.8670 (mptt) cc_final: 0.8249 (mmtm) REVERT: H 463 GLU cc_start: 0.7615 (tt0) cc_final: 0.7283 (tt0) REVERT: H 482 VAL cc_start: 0.8355 (t) cc_final: 0.7900 (m) REVERT: H 487 ASN cc_start: 0.8047 (t0) cc_final: 0.7561 (t0) REVERT: H 488 ILE cc_start: 0.8893 (mt) cc_final: 0.8480 (mt) REVERT: H 521 ASP cc_start: 0.8288 (p0) cc_final: 0.7786 (p0) REVERT: P 80 LYS cc_start: 0.8621 (mtpt) cc_final: 0.7876 (mtpt) REVERT: P 104 LYS cc_start: 0.8928 (tppt) cc_final: 0.8699 (tppt) REVERT: P 110 GLU cc_start: 0.7853 (mm-30) cc_final: 0.7372 (mm-30) REVERT: P 155 HIS cc_start: 0.8566 (t70) cc_final: 0.8250 (t-170) REVERT: P 183 GLU cc_start: 0.7567 (mt-10) cc_final: 0.7320 (mt-10) REVERT: P 193 TYR cc_start: 0.8528 (t80) cc_final: 0.8292 (t80) REVERT: P 196 GLU cc_start: 0.7577 (mt-10) cc_final: 0.7236 (mt-10) REVERT: P 199 LYS cc_start: 0.8414 (tptt) cc_final: 0.8051 (tptt) REVERT: P 218 GLU cc_start: 0.8246 (mt-10) cc_final: 0.7955 (mt-10) REVERT: P 229 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7629 (mt-10) REVERT: Q 30 LYS cc_start: 0.8917 (mmtm) cc_final: 0.8616 (mmtm) REVERT: Q 37 GLU cc_start: 0.7974 (tp30) cc_final: 0.7759 (tp30) REVERT: Q 67 ASP cc_start: 0.7170 (t0) cc_final: 0.6799 (t70) REVERT: Q 77 ILE cc_start: 0.8635 (mm) cc_final: 0.8140 (mt) REVERT: Q 90 GLU cc_start: 0.7649 (tp30) cc_final: 0.7253 (tp30) REVERT: Q 169 SER cc_start: 0.9014 (m) cc_final: 0.8646 (p) REVERT: Q 170 LYS cc_start: 0.8180 (mmtp) cc_final: 0.7936 (mmtm) REVERT: Q 171 LYS cc_start: 0.8799 (tptt) cc_final: 0.8433 (tmtt) REVERT: Q 180 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7606 (mm-30) REVERT: Q 255 ASP cc_start: 0.7812 (m-30) cc_final: 0.7346 (m-30) REVERT: Q 260 GLU cc_start: 0.5879 (pt0) cc_final: 0.5592 (pt0) REVERT: Q 278 LYS cc_start: 0.9010 (mttt) cc_final: 0.8712 (mtmm) REVERT: Q 287 MET cc_start: 0.7644 (tpp) cc_final: 0.7349 (tpp) REVERT: Q 288 MET cc_start: 0.7765 (mmm) cc_final: 0.7429 (mmm) REVERT: Q 334 ARG cc_start: 0.7976 (mtp180) cc_final: 0.7768 (mtm110) REVERT: Q 339 THR cc_start: 0.8860 (m) cc_final: 0.8491 (p) REVERT: Q 361 MET cc_start: 0.8730 (pmm) cc_final: 0.8203 (pmm) REVERT: Q 362 GLU cc_start: 0.6443 (mm-30) cc_final: 0.6007 (mm-30) REVERT: Q 402 ASP cc_start: 0.7863 (m-30) cc_final: 0.7409 (m-30) REVERT: Q 465 GLU cc_start: 0.7820 (tm-30) cc_final: 0.7503 (tm-30) REVERT: Q 470 ASP cc_start: 0.7678 (p0) cc_final: 0.6978 (p0) REVERT: Q 497 LYS cc_start: 0.8961 (mmtp) cc_final: 0.8697 (mptt) REVERT: Q 507 GLU cc_start: 0.7333 (OUTLIER) cc_final: 0.6414 (tm-30) REVERT: Q 513 ARG cc_start: 0.7954 (mtm180) cc_final: 0.7145 (mtt90) REVERT: Z 20 LYS cc_start: 0.8018 (mmtt) cc_final: 0.7569 (pttp) REVERT: Z 48 ASP cc_start: 0.8177 (m-30) cc_final: 0.7883 (p0) REVERT: Z 69 GLN cc_start: 0.7766 (mt0) cc_final: 0.7375 (mt0) REVERT: Z 85 GLU cc_start: 0.7517 (tt0) cc_final: 0.7117 (tt0) REVERT: Z 123 GLU cc_start: 0.7406 (mm-30) cc_final: 0.6888 (mm-30) REVERT: Z 128 GLU cc_start: 0.7644 (mm-30) cc_final: 0.7256 (mm-30) REVERT: Z 135 GLU cc_start: 0.7837 (mm-30) cc_final: 0.7607 (mm-30) REVERT: Z 148 GLU cc_start: 0.6788 (tp30) cc_final: 0.6420 (tp30) REVERT: Z 166 LEU cc_start: 0.8727 (tp) cc_final: 0.8427 (tt) REVERT: Z 257 ASP cc_start: 0.7911 (t0) cc_final: 0.7637 (t0) REVERT: Z 275 LYS cc_start: 0.7999 (OUTLIER) cc_final: 0.7516 (ttmt) REVERT: Z 279 ASP cc_start: 0.7701 (m-30) cc_final: 0.7155 (m-30) REVERT: Z 283 GLU cc_start: 0.7466 (mm-30) cc_final: 0.7251 (mm-30) REVERT: Z 299 LYS cc_start: 0.7644 (mttm) cc_final: 0.7029 (mttp) REVERT: Z 335 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6735 (mt-10) REVERT: Z 341 GLU cc_start: 0.7937 (tp30) cc_final: 0.7289 (tp30) REVERT: Z 357 GLU cc_start: 0.7233 (tm-30) cc_final: 0.6750 (tm-30) REVERT: Z 374 LYS cc_start: 0.8514 (mmtt) cc_final: 0.8193 (mmmt) REVERT: Z 396 ARG cc_start: 0.7629 (mmm160) cc_final: 0.7077 (tpt170) REVERT: Z 465 ASP cc_start: 0.7794 (t0) cc_final: 0.6960 (t0) REVERT: Z 468 ASP cc_start: 0.7802 (m-30) cc_final: 0.6922 (m-30) REVERT: Z 476 GLU cc_start: 0.7588 (tp30) cc_final: 0.7213 (tp30) REVERT: Z 508 ASP cc_start: 0.7856 (t0) cc_final: 0.7568 (t0) REVERT: Z 535 ARG cc_start: 0.8104 (ttp-110) cc_final: 0.7760 (ttp-110) REVERT: a 59 ASP cc_start: 0.7488 (m-30) cc_final: 0.7073 (m-30) REVERT: a 88 GLN cc_start: 0.8281 (mt0) cc_final: 0.7961 (mm-40) REVERT: a 89 GLN cc_start: 0.8197 (tm-30) cc_final: 0.7437 (tm-30) REVERT: a 93 GLU cc_start: 0.6531 (OUTLIER) cc_final: 0.5880 (mp0) REVERT: a 107 GLU cc_start: 0.7917 (tp30) cc_final: 0.7473 (tp30) REVERT: a 114 GLU cc_start: 0.7807 (mp0) cc_final: 0.7338 (mp0) REVERT: a 139 PHE cc_start: 0.8537 (t80) cc_final: 0.8165 (t80) REVERT: a 143 VAL cc_start: 0.6455 (OUTLIER) cc_final: 0.6185 (p) REVERT: a 182 ASP cc_start: 0.8342 (m-30) cc_final: 0.7800 (m-30) REVERT: a 197 LYS cc_start: 0.8308 (mmmt) cc_final: 0.7913 (mmmm) REVERT: a 207 LYS cc_start: 0.8566 (mmmt) cc_final: 0.7823 (mmtt) REVERT: a 266 ASP cc_start: 0.7811 (t0) cc_final: 0.7401 (t0) REVERT: a 294 GLN cc_start: 0.8425 (OUTLIER) cc_final: 0.7345 (mp10) REVERT: a 298 THR cc_start: 0.8573 (m) cc_final: 0.8083 (t) REVERT: a 320 ARG cc_start: 0.8368 (mmm160) cc_final: 0.7842 (mmp80) REVERT: a 322 LYS cc_start: 0.8729 (ptpp) cc_final: 0.7982 (mtmm) REVERT: a 325 ASP cc_start: 0.8057 (t0) cc_final: 0.7556 (p0) REVERT: a 331 ARG cc_start: 0.8041 (tpt90) cc_final: 0.6875 (tpt90) REVERT: a 351 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7656 (mt-10) REVERT: a 379 LYS cc_start: 0.8957 (tttp) cc_final: 0.8638 (tttp) REVERT: a 380 HIS cc_start: 0.8172 (m90) cc_final: 0.7064 (m90) REVERT: a 399 GLU cc_start: 0.7325 (tt0) cc_final: 0.6722 (mt-10) REVERT: a 401 SER cc_start: 0.7977 (m) cc_final: 0.7586 (t) REVERT: a 403 HIS cc_start: 0.8618 (t-90) cc_final: 0.8373 (t70) REVERT: a 417 ASN cc_start: 0.8512 (OUTLIER) cc_final: 0.7563 (p0) REVERT: a 468 LYS cc_start: 0.8866 (mmmm) cc_final: 0.8441 (mmmm) REVERT: a 512 GLU cc_start: 0.6986 (mp0) cc_final: 0.6312 (mp0) REVERT: a 522 ILE cc_start: 0.7762 (tt) cc_final: 0.7484 (tp) REVERT: b 81 SER cc_start: 0.8736 (OUTLIER) cc_final: 0.8192 (p) REVERT: b 82 LYS cc_start: 0.8110 (ttpp) cc_final: 0.7464 (ttpp) REVERT: b 86 ASP cc_start: 0.7809 (m-30) cc_final: 0.7332 (m-30) REVERT: b 105 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7211 (mm-30) REVERT: b 107 GLU cc_start: 0.8055 (tt0) cc_final: 0.7805 (tt0) REVERT: b 108 LYS cc_start: 0.8681 (mtmm) cc_final: 0.7956 (mtmm) REVERT: b 112 GLN cc_start: 0.7686 (tp-100) cc_final: 0.7404 (tp-100) REVERT: b 113 SER cc_start: 0.9162 (t) cc_final: 0.8705 (t) REVERT: b 133 ASP cc_start: 0.8357 (t70) cc_final: 0.7826 (t0) REVERT: b 205 ASP cc_start: 0.8150 (t0) cc_final: 0.7679 (t0) REVERT: b 217 LYS cc_start: 0.8975 (ptmt) cc_final: 0.8607 (ptmm) REVERT: b 222 GLN cc_start: 0.8535 (OUTLIER) cc_final: 0.7740 (mt0) REVERT: b 242 LYS cc_start: 0.7405 (mmtt) cc_final: 0.7106 (mttm) REVERT: b 248 THR cc_start: 0.8989 (OUTLIER) cc_final: 0.8709 (p) REVERT: b 249 LYS cc_start: 0.6326 (mmmt) cc_final: 0.5823 (mmmt) REVERT: b 253 ASP cc_start: 0.8247 (OUTLIER) cc_final: 0.7978 (p0) REVERT: b 263 LYS cc_start: 0.7901 (mtpp) cc_final: 0.7684 (ttmm) REVERT: b 295 GLU cc_start: 0.7857 (tp30) cc_final: 0.7396 (tp30) REVERT: b 296 GLN cc_start: 0.8347 (tm-30) cc_final: 0.8049 (tm-30) REVERT: b 315 GLU cc_start: 0.7582 (tp30) cc_final: 0.7299 (tp30) REVERT: b 328 THR cc_start: 0.8899 (p) cc_final: 0.8651 (p) REVERT: b 330 ASP cc_start: 0.7980 (p0) cc_final: 0.7699 (p0) REVERT: b 351 GLN cc_start: 0.6981 (tp40) cc_final: 0.6532 (tp40) REVERT: b 375 GLN cc_start: 0.7420 (mm-40) cc_final: 0.7130 (mm-40) REVERT: b 379 GLU cc_start: 0.7783 (tp30) cc_final: 0.7414 (tp30) REVERT: b 396 LYS cc_start: 0.8602 (ptmm) cc_final: 0.8364 (ptpp) REVERT: b 411 MET cc_start: 0.8692 (mtp) cc_final: 0.8334 (mtp) REVERT: b 418 GLU cc_start: 0.8154 (tm-30) cc_final: 0.7813 (tp30) REVERT: b 450 PHE cc_start: 0.7805 (m-80) cc_final: 0.7601 (m-80) REVERT: b 512 ASP cc_start: 0.7166 (p0) cc_final: 0.6870 (p0) REVERT: b 520 ARG cc_start: 0.6712 (ttm-80) cc_final: 0.6339 (ttm-80) REVERT: d 45 ASP cc_start: 0.6744 (t0) cc_final: 0.6495 (t0) REVERT: d 47 MET cc_start: 0.7853 (ttm) cc_final: 0.7614 (ttm) REVERT: d 57 ILE cc_start: 0.7473 (tp) cc_final: 0.6775 (tt) REVERT: d 165 GLN cc_start: 0.8401 (pm20) cc_final: 0.8198 (pm20) REVERT: d 166 TYR cc_start: 0.8649 (m-80) cc_final: 0.8442 (m-80) REVERT: d 199 LYS cc_start: 0.8641 (mmmt) cc_final: 0.8348 (mmmm) REVERT: d 231 LYS cc_start: 0.8768 (ttmm) cc_final: 0.8330 (mtmm) REVERT: d 317 GLU cc_start: 0.7681 (mm-30) cc_final: 0.7415 (mm-30) REVERT: d 322 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7665 (mm-30) REVERT: d 326 LYS cc_start: 0.9023 (ttpp) cc_final: 0.8414 (tptt) REVERT: d 335 ASP cc_start: 0.7379 (t0) cc_final: 0.7168 (p0) REVERT: d 352 GLU cc_start: 0.7208 (pm20) cc_final: 0.6933 (pm20) REVERT: d 389 GLU cc_start: 0.7416 (tp30) cc_final: 0.6821 (tp30) REVERT: d 404 LEU cc_start: 0.8450 (tp) cc_final: 0.8193 (tt) REVERT: d 442 GLU cc_start: 0.7937 (mm-30) cc_final: 0.7639 (mm-30) REVERT: d 461 ASN cc_start: 0.8077 (t0) cc_final: 0.7489 (t0) REVERT: d 472 LYS cc_start: 0.8312 (mtpt) cc_final: 0.8031 (mtpp) REVERT: d 495 GLU cc_start: 0.7882 (mm-30) cc_final: 0.7509 (mm-30) REVERT: e 39 LYS cc_start: 0.8580 (mttt) cc_final: 0.8073 (mttt) REVERT: e 108 SER cc_start: 0.8633 (OUTLIER) cc_final: 0.8382 (m) REVERT: e 112 ASP cc_start: 0.7969 (t70) cc_final: 0.7702 (t0) REVERT: e 113 ASP cc_start: 0.8185 (p0) cc_final: 0.7962 (p0) REVERT: e 151 ASP cc_start: 0.7649 (m-30) cc_final: 0.7324 (m-30) REVERT: e 162 GLU cc_start: 0.8061 (tp30) cc_final: 0.7433 (tp30) REVERT: e 185 LYS cc_start: 0.8258 (mttt) cc_final: 0.8012 (mmmm) REVERT: e 225 LYS cc_start: 0.8622 (tptp) cc_final: 0.8154 (tptp) REVERT: e 268 LYS cc_start: 0.8401 (mmtt) cc_final: 0.8170 (mmmt) REVERT: e 297 LYS cc_start: 0.8569 (ttmm) cc_final: 0.8211 (ttmm) REVERT: e 307 LYS cc_start: 0.7725 (mmmm) cc_final: 0.6756 (mmmm) REVERT: e 308 GLU cc_start: 0.7610 (tt0) cc_final: 0.7129 (tt0) REVERT: e 311 ASP cc_start: 0.7488 (m-30) cc_final: 0.6688 (m-30) REVERT: e 312 ASP cc_start: 0.8225 (t70) cc_final: 0.7895 (t0) REVERT: e 315 LYS cc_start: 0.8597 (mtpt) cc_final: 0.8308 (mtpt) REVERT: e 327 PHE cc_start: 0.9135 (OUTLIER) cc_final: 0.8832 (m-80) REVERT: e 339 ASP cc_start: 0.7800 (t0) cc_final: 0.7525 (t0) REVERT: e 349 GLN cc_start: 0.8687 (tm-30) cc_final: 0.8406 (tm-30) REVERT: e 352 GLU cc_start: 0.7699 (tp30) cc_final: 0.7378 (tp30) REVERT: e 361 ARG cc_start: 0.8160 (mtp85) cc_final: 0.7773 (mtp85) REVERT: e 389 LYS cc_start: 0.8486 (ptpp) cc_final: 0.8093 (ptpp) REVERT: e 396 GLU cc_start: 0.7095 (mt-10) cc_final: 0.6851 (mt-10) REVERT: e 436 ASP cc_start: 0.7558 (t0) cc_final: 0.7251 (t0) REVERT: e 457 GLU cc_start: 0.7484 (mm-30) cc_final: 0.7164 (mm-30) REVERT: e 470 ARG cc_start: 0.7662 (mtt90) cc_final: 0.7276 (mtt-85) REVERT: e 490 ASP cc_start: 0.7840 (t0) cc_final: 0.7534 (t0) REVERT: e 503 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8038 (mm) REVERT: e 528 VAL cc_start: 0.8067 (t) cc_final: 0.7606 (m) REVERT: e 544 LEU cc_start: 0.8318 (tp) cc_final: 0.8095 (tp) REVERT: e 552 ASP cc_start: 0.7613 (t0) cc_final: 0.7148 (t0) REVERT: g 19 GLN cc_start: 0.7933 (mm-40) cc_final: 0.7733 (mm110) REVERT: g 29 LYS cc_start: 0.8430 (mtmm) cc_final: 0.8219 (mmmt) REVERT: g 78 MET cc_start: 0.8589 (mmm) cc_final: 0.8323 (mmm) REVERT: g 86 ASP cc_start: 0.8336 (t0) cc_final: 0.7742 (t0) REVERT: g 102 GLU cc_start: 0.7509 (tp30) cc_final: 0.6659 (tp30) REVERT: g 115 ASN cc_start: 0.8753 (t0) cc_final: 0.8364 (t0) REVERT: g 153 LYS cc_start: 0.7993 (ptpp) cc_final: 0.7662 (ptpp) REVERT: g 154 LEU cc_start: 0.8426 (OUTLIER) cc_final: 0.8065 (tt) REVERT: g 173 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7317 (mm-30) REVERT: g 220 LEU cc_start: 0.8707 (OUTLIER) cc_final: 0.8323 (pp) REVERT: g 262 GLU cc_start: 0.7041 (mt-10) cc_final: 0.6620 (mt-10) REVERT: g 265 LYS cc_start: 0.8793 (mtmm) cc_final: 0.8515 (mtmm) REVERT: g 278 GLU cc_start: 0.7572 (tt0) cc_final: 0.7358 (tt0) REVERT: g 283 MET cc_start: 0.8044 (ttm) cc_final: 0.7796 (ttm) REVERT: g 330 ARG cc_start: 0.8086 (tpp80) cc_final: 0.7805 (tpp80) REVERT: g 348 VAL cc_start: 0.8873 (t) cc_final: 0.8548 (p) REVERT: g 356 LYS cc_start: 0.8104 (tmmt) cc_final: 0.7735 (ptmm) REVERT: g 460 MET cc_start: 0.8219 (OUTLIER) cc_final: 0.7561 (mtp) REVERT: g 480 GLU cc_start: 0.7734 (mp0) cc_final: 0.7313 (mp0) REVERT: g 489 GLU cc_start: 0.7669 (mm-30) cc_final: 0.7407 (mm-30) REVERT: g 498 GLN cc_start: 0.8117 (pm20) cc_final: 0.7829 (pm20) REVERT: g 499 GLN cc_start: 0.8455 (pp30) cc_final: 0.7978 (pp30) REVERT: g 503 GLN cc_start: 0.7991 (tp-100) cc_final: 0.7605 (tm-30) REVERT: g 510 GLU cc_start: 0.7449 (tt0) cc_final: 0.7091 (tm-30) REVERT: g 529 SER cc_start: 0.8904 (m) cc_final: 0.8648 (p) REVERT: g 584 ASP cc_start: 0.7815 (p0) cc_final: 0.7436 (p0) REVERT: h 59 LYS cc_start: 0.8954 (mmmm) cc_final: 0.8741 (mmmm) REVERT: h 65 ASP cc_start: 0.8560 (p0) cc_final: 0.8152 (p0) REVERT: h 76 VAL cc_start: 0.8769 (t) cc_final: 0.8504 (m) REVERT: h 107 GLU cc_start: 0.7776 (tp30) cc_final: 0.7379 (tp30) REVERT: h 110 LYS cc_start: 0.8736 (ttmm) cc_final: 0.8490 (ttmm) REVERT: h 139 LYS cc_start: 0.8681 (tppt) cc_final: 0.8251 (tppt) REVERT: h 156 GLU cc_start: 0.7687 (pm20) cc_final: 0.6940 (pm20) REVERT: h 166 MET cc_start: 0.8505 (mmm) cc_final: 0.8034 (mmm) REVERT: h 184 ASP cc_start: 0.8104 (m-30) cc_final: 0.7547 (m-30) REVERT: h 197 LYS cc_start: 0.8528 (mtpt) cc_final: 0.8228 (mtpt) REVERT: h 211 GLU cc_start: 0.7628 (mp0) cc_final: 0.7353 (pm20) REVERT: h 274 GLU cc_start: 0.8102 (mm-30) cc_final: 0.7774 (mp0) REVERT: h 280 GLU cc_start: 0.7507 (tm-30) cc_final: 0.7275 (tm-30) REVERT: h 342 LYS cc_start: 0.8561 (mtmm) cc_final: 0.8071 (mmtt) REVERT: h 349 CYS cc_start: 0.8142 (m) cc_final: 0.7770 (m) REVERT: h 353 GLU cc_start: 0.7601 (tt0) cc_final: 0.7339 (tt0) REVERT: h 372 LYS cc_start: 0.8779 (mmtp) cc_final: 0.8216 (mmmm) REVERT: h 374 CYS cc_start: 0.8314 (OUTLIER) cc_final: 0.8048 (p) REVERT: h 388 GLU cc_start: 0.7492 (tp30) cc_final: 0.7200 (tp30) REVERT: h 417 GLU cc_start: 0.7385 (mp0) cc_final: 0.6814 (mp0) REVERT: h 451 ARG cc_start: 0.7616 (tpp80) cc_final: 0.7357 (ttp80) REVERT: h 476 GLU cc_start: 0.7740 (tp30) cc_final: 0.7180 (tp30) REVERT: p 66 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7310 (mt-10) REVERT: p 92 GLU cc_start: 0.8071 (mt-10) cc_final: 0.7635 (mt-10) REVERT: p 95 LYS cc_start: 0.9093 (mttt) cc_final: 0.8781 (mttt) REVERT: p 104 LYS cc_start: 0.8807 (tptm) cc_final: 0.8602 (tptm) REVERT: p 171 GLU cc_start: 0.7605 (tt0) cc_final: 0.7304 (tt0) REVERT: p 176 ARG cc_start: 0.7543 (mtm180) cc_final: 0.7297 (mtm110) REVERT: p 185 ASN cc_start: 0.8418 (m-40) cc_final: 0.8155 (m-40) REVERT: p 193 TYR cc_start: 0.8784 (t80) cc_final: 0.8439 (t80) REVERT: p 196 GLU cc_start: 0.7376 (mt-10) cc_final: 0.7099 (mt-10) REVERT: p 201 MET cc_start: 0.8118 (OUTLIER) cc_final: 0.7595 (tmm) REVERT: p 202 ILE cc_start: 0.6237 (OUTLIER) cc_final: 0.5708 (mm) REVERT: p 218 GLU cc_start: 0.8217 (OUTLIER) cc_final: 0.8004 (tt0) REVERT: q 7 GLN cc_start: 0.8420 (tm-30) cc_final: 0.7929 (tm-30) REVERT: q 58 HIS cc_start: 0.8486 (p90) cc_final: 0.8262 (p90) REVERT: q 61 LYS cc_start: 0.8231 (ttpp) cc_final: 0.7890 (ttpp) REVERT: q 62 ILE cc_start: 0.8622 (mt) cc_final: 0.8407 (mt) REVERT: q 67 ASP cc_start: 0.7821 (t0) cc_final: 0.7545 (t70) REVERT: q 109 GLU cc_start: 0.7699 (tp30) cc_final: 0.7410 (tp30) REVERT: q 113 VAL cc_start: 0.8845 (OUTLIER) cc_final: 0.8546 (p) REVERT: q 144 GLU cc_start: 0.7602 (mp0) cc_final: 0.7065 (mp0) REVERT: q 161 LYS cc_start: 0.8503 (mttt) cc_final: 0.7948 (mtmm) REVERT: q 162 MET cc_start: 0.7900 (tpp) cc_final: 0.7423 (tpt) REVERT: q 179 SER cc_start: 0.8540 (m) cc_final: 0.8186 (p) REVERT: q 184 GLU cc_start: 0.7689 (tp30) cc_final: 0.7254 (mm-30) REVERT: q 216 SER cc_start: 0.8577 (p) cc_final: 0.8317 (p) REVERT: q 277 SER cc_start: 0.8372 (t) cc_final: 0.7950 (p) REVERT: q 285 ASP cc_start: 0.8382 (t0) cc_final: 0.7508 (t0) REVERT: q 293 ASP cc_start: 0.7223 (m-30) cc_final: 0.6999 (m-30) REVERT: q 307 GLU cc_start: 0.6916 (tp30) cc_final: 0.6425 (tp30) REVERT: q 335 VAL cc_start: 0.8555 (t) cc_final: 0.8313 (t) REVERT: q 409 LYS cc_start: 0.8436 (tttp) cc_final: 0.8055 (tppt) REVERT: q 473 GLU cc_start: 0.8075 (tp30) cc_final: 0.7772 (tp30) REVERT: q 515 GLU cc_start: 0.7967 (mp0) cc_final: 0.7650 (mp0) REVERT: z 70 SER cc_start: 0.9065 (t) cc_final: 0.8817 (p) REVERT: z 85 GLU cc_start: 0.7587 (mt-10) cc_final: 0.7178 (tt0) REVERT: z 100 GLU cc_start: 0.7663 (tp30) cc_final: 0.7284 (tp30) REVERT: z 120 ASP cc_start: 0.7771 (m-30) cc_final: 0.7403 (m-30) REVERT: z 131 LYS cc_start: 0.8375 (mmmm) cc_final: 0.8038 (ttmm) REVERT: z 135 GLU cc_start: 0.7805 (pp20) cc_final: 0.7458 (pp20) REVERT: z 151 LEU cc_start: 0.8335 (mt) cc_final: 0.8071 (mm) REVERT: z 163 ASP cc_start: 0.8001 (OUTLIER) cc_final: 0.7681 (p0) REVERT: z 176 ASP cc_start: 0.8114 (m-30) cc_final: 0.7905 (m-30) REVERT: z 257 ASP cc_start: 0.8361 (t0) cc_final: 0.8024 (t0) REVERT: z 271 ASP cc_start: 0.7678 (m-30) cc_final: 0.7158 (m-30) REVERT: z 322 ARG cc_start: 0.7922 (tpt170) cc_final: 0.7560 (mmm-85) REVERT: z 358 THR cc_start: 0.9094 (m) cc_final: 0.8825 (p) REVERT: z 374 LYS cc_start: 0.8448 (mmtt) cc_final: 0.8113 (mmmt) REVERT: z 408 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7430 (p0) REVERT: z 425 TYR cc_start: 0.8560 (t80) cc_final: 0.8308 (t80) REVERT: z 445 GLU cc_start: 0.7712 (tp30) cc_final: 0.7433 (tp30) REVERT: z 465 ASP cc_start: 0.7453 (t70) cc_final: 0.7151 (t0) REVERT: z 483 SER cc_start: 0.8940 (m) cc_final: 0.8507 (p) REVERT: z 484 ASP cc_start: 0.6770 (t0) cc_final: 0.6427 (t0) REVERT: z 492 ASP cc_start: 0.7858 (t70) cc_final: 0.7336 (p0) REVERT: z 497 ASP cc_start: 0.7479 (t0) cc_final: 0.6945 (t0) REVERT: z 499 CYS cc_start: 0.8114 (p) cc_final: 0.7733 (p) outliers start: 261 outliers final: 192 residues processed: 2419 average time/residue: 0.7085 time to fit residues: 2824.5120 Evaluate side-chains 2466 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 2244 time to evaluate : 6.553 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 88 GLN Chi-restraints excluded: chain A residue 126 ILE Chi-restraints excluded: chain A residue 205 VAL Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 252 GLN Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 108 LYS Chi-restraints excluded: chain B residue 146 LYS Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 252 VAL Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 359 CYS Chi-restraints excluded: chain B residue 360 LYS Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain B residue 487 ILE Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 108 GLU Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 228 ARG Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 242 SER Chi-restraints excluded: chain D residue 290 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 464 LYS Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 219 VAL Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 312 ASP Chi-restraints excluded: chain E residue 401 THR Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 452 LEU Chi-restraints excluded: chain E residue 457 GLU Chi-restraints excluded: chain G residue 155 ILE Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 269 TRP Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 512 ILE Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 166 MET Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 222 LYS Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain H residue 498 GLU Chi-restraints excluded: chain P residue 69 ASP Chi-restraints excluded: chain P residue 92 GLU Chi-restraints excluded: chain P residue 98 GLU Chi-restraints excluded: chain P residue 106 GLU Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 158 GLU Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 274 LEU Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 341 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 457 GLU 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 Q residue 546 MET Chi-restraints excluded: chain Z residue 35 THR Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 163 ASP Chi-restraints excluded: chain Z residue 238 VAL Chi-restraints excluded: chain Z residue 275 LYS Chi-restraints excluded: chain Z residue 363 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 5 PHE Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 189 THR Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 326 LEU Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 341 MET 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 517 VAL Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 222 GLN Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain b residue 248 THR Chi-restraints excluded: chain b residue 253 ASP Chi-restraints excluded: chain b residue 254 SER Chi-restraints excluded: chain b residue 257 LYS Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 300 ASP Chi-restraints excluded: chain b residue 311 PHE Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 317 LEU Chi-restraints excluded: chain b residue 334 LYS Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain b residue 398 THR Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 261 ASP Chi-restraints excluded: chain d residue 313 VAL Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 348 ASP Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 498 LEU Chi-restraints excluded: chain e residue 47 LYS Chi-restraints excluded: chain e residue 108 SER Chi-restraints excluded: chain e residue 109 LYS Chi-restraints excluded: chain e residue 145 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 188 LEU Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 302 GLU Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 367 GLN Chi-restraints excluded: chain e residue 374 LEU Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 414 MET Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 489 LEU Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 70 VAL Chi-restraints excluded: chain g residue 106 GLN Chi-restraints excluded: chain g residue 154 LEU Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 259 THR Chi-restraints excluded: chain g residue 298 GLU Chi-restraints excluded: chain g residue 303 ASP Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain g residue 460 MET Chi-restraints excluded: chain g residue 526 ARG Chi-restraints excluded: chain h residue 7 THR Chi-restraints excluded: chain h residue 11 VAL Chi-restraints excluded: chain h residue 229 PHE Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 459 PHE Chi-restraints excluded: chain h residue 468 LEU Chi-restraints excluded: chain h residue 488 ILE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 84 LEU Chi-restraints excluded: chain p residue 106 GLU Chi-restraints excluded: chain p residue 136 VAL Chi-restraints excluded: chain p residue 142 LEU Chi-restraints excluded: chain p residue 189 LEU Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 202 ILE Chi-restraints excluded: chain p residue 207 LEU Chi-restraints excluded: chain p residue 218 GLU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 224 VAL Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 14 PHE Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 113 VAL Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 226 MET Chi-restraints excluded: chain q residue 229 ASN Chi-restraints excluded: chain q residue 262 LYS Chi-restraints excluded: chain q residue 326 LYS Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 163 ASP Chi-restraints excluded: chain z residue 199 MET Chi-restraints excluded: chain z residue 217 HIS Chi-restraints excluded: chain z residue 268 LYS Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 467 LEU Chi-restraints excluded: chain z residue 527 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 881 random chunks: chunk 519 optimal weight: 4.9990 chunk 836 optimal weight: 10.0000 chunk 510 optimal weight: 6.9990 chunk 396 optimal weight: 0.9980 chunk 581 optimal weight: 1.9990 chunk 877 optimal weight: 0.0770 chunk 807 optimal weight: 0.6980 chunk 698 optimal weight: 4.9990 chunk 72 optimal weight: 6.9990 chunk 539 optimal weight: 5.9990 chunk 428 optimal weight: 4.9990 overall best weight: 1.7542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 76 GLN A 252 GLN D 13 ASN D 289 GLN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 337 GLN ** E 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 465 ASN ** H 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 283 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 515 ASN ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 209 HIS a 485 GLN ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 353 HIS e 367 GLN ** g 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 465 ASN g 535 HIS ** g 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 173 ASN h 472 HIS p 237 ASN q 235 HIS ** z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7811 moved from start: 0.7090 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 69414 Z= 0.264 Angle : 0.679 11.835 93671 Z= 0.330 Chirality : 0.044 0.239 11131 Planarity : 0.004 0.063 12004 Dihedral : 5.858 154.874 9582 Min Nonbonded Distance : 1.638 Molprobity Statistics. All-atom Clashscore : 12.14 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.45 % Favored : 95.52 % Rotamer: Outliers : 3.41 % Allowed : 25.39 % Favored : 71.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.82 % 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: 0.18 (0.09), residues: 8830 helix: 1.17 (0.08), residues: 4269 sheet: -0.53 (0.16), residues: 1042 loop : -0.93 (0.10), residues: 3519 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP H 478 HIS 0.013 0.001 HIS G 231 PHE 0.031 0.001 PHE b 329 TYR 0.029 0.001 TYR z 510 ARG 0.015 0.001 ARG d 258 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17660 Ramachandran restraints generated. 8830 Oldfield, 0 Emsley, 8830 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2554 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 2297 time to evaluate : 6.344 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 59 ASP cc_start: 0.7097 (m-30) cc_final: 0.6767 (m-30) REVERT: A 88 GLN cc_start: 0.8231 (OUTLIER) cc_final: 0.7827 (mt0) REVERT: A 126 ILE cc_start: 0.8556 (OUTLIER) cc_final: 0.8158 (mt) REVERT: A 130 ARG cc_start: 0.7902 (mtt180) cc_final: 0.7422 (mtp180) REVERT: A 134 ARG cc_start: 0.8132 (ttp80) cc_final: 0.7837 (ttp80) REVERT: A 164 MET cc_start: 0.8461 (tpp) cc_final: 0.7809 (mmt) REVERT: A 177 SER cc_start: 0.8770 (m) cc_final: 0.8472 (p) REVERT: A 211 LYS cc_start: 0.8557 (mtmm) cc_final: 0.8168 (mtmt) REVERT: A 271 GLU cc_start: 0.7980 (tt0) cc_final: 0.7682 (tm-30) REVERT: A 274 ARG cc_start: 0.8224 (ttp-110) cc_final: 0.7879 (ttm-80) REVERT: A 280 ILE cc_start: 0.8839 (tt) cc_final: 0.8561 (tp) REVERT: A 320 ARG cc_start: 0.8179 (mmm-85) cc_final: 0.7720 (mmm-85) REVERT: A 322 LYS cc_start: 0.8506 (mtmm) cc_final: 0.8127 (mtmm) REVERT: A 324 GLU cc_start: 0.7751 (tm-30) cc_final: 0.7446 (tm-30) REVERT: A 325 ASP cc_start: 0.7755 (p0) cc_final: 0.7216 (p0) REVERT: A 368 ASP cc_start: 0.7418 (t0) cc_final: 0.7109 (p0) REVERT: A 379 LYS cc_start: 0.8912 (tptm) cc_final: 0.8403 (tppp) REVERT: A 399 GLU cc_start: 0.7011 (mm-30) cc_final: 0.6595 (mm-30) REVERT: A 410 LYS cc_start: 0.6175 (ttmt) cc_final: 0.5827 (tttp) REVERT: A 445 GLN cc_start: 0.8222 (tm-30) cc_final: 0.7855 (tp40) REVERT: A 450 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7469 (mm-30) REVERT: A 480 TYR cc_start: 0.8782 (m-10) cc_final: 0.8568 (m-10) REVERT: A 506 ARG cc_start: 0.8268 (mtm110) cc_final: 0.7132 (mtm110) REVERT: A 508 LYS cc_start: 0.8450 (ptpp) cc_final: 0.8239 (pttp) REVERT: A 519 GLU cc_start: 0.7313 (mt-10) cc_final: 0.7098 (mt-10) REVERT: A 542 ASP cc_start: 0.8271 (t0) cc_final: 0.7895 (t0) REVERT: B 11 THR cc_start: 0.8560 (m) cc_final: 0.7902 (p) REVERT: B 27 ILE cc_start: 0.7983 (mt) cc_final: 0.7228 (mm) REVERT: B 31 ASP cc_start: 0.7421 (m-30) cc_final: 0.6953 (m-30) REVERT: B 47 GLN cc_start: 0.7488 (tp-100) cc_final: 0.7160 (tp-100) REVERT: B 107 GLU cc_start: 0.8064 (tt0) cc_final: 0.7799 (tt0) REVERT: B 216 LYS cc_start: 0.8314 (OUTLIER) cc_final: 0.7695 (mptt) REVERT: B 224 LYS cc_start: 0.8137 (mmmm) cc_final: 0.7488 (mmmm) REVERT: B 227 GLU cc_start: 0.8045 (mp0) cc_final: 0.7618 (mp0) REVERT: B 231 ILE cc_start: 0.8672 (mt) cc_final: 0.8408 (mm) REVERT: B 242 LYS cc_start: 0.8278 (mmmt) cc_final: 0.7849 (mttp) REVERT: B 249 LYS cc_start: 0.8318 (mttt) cc_final: 0.8011 (mtpp) REVERT: B 282 ASN cc_start: 0.7701 (m110) cc_final: 0.7398 (m-40) REVERT: B 312 GLU cc_start: 0.8042 (pt0) cc_final: 0.7522 (pm20) REVERT: B 315 GLU cc_start: 0.6482 (mm-30) cc_final: 0.6161 (mm-30) REVERT: B 336 LYS cc_start: 0.8549 (ttpp) cc_final: 0.7734 (ttpt) REVERT: B 342 VAL cc_start: 0.9167 (OUTLIER) cc_final: 0.8843 (m) REVERT: B 379 GLU cc_start: 0.7607 (tp30) cc_final: 0.6978 (mm-30) REVERT: B 408 GLU cc_start: 0.7600 (mp0) cc_final: 0.7302 (mp0) REVERT: B 481 ASP cc_start: 0.8267 (t0) cc_final: 0.7914 (p0) REVERT: D 44 MET cc_start: 0.8154 (mmm) cc_final: 0.7764 (mmm) REVERT: D 80 GLU cc_start: 0.7714 (mt-10) cc_final: 0.7467 (mt-10) REVERT: D 131 SER cc_start: 0.8846 (t) cc_final: 0.8625 (p) REVERT: D 149 GLN cc_start: 0.8730 (mm110) cc_final: 0.8498 (mm-40) REVERT: D 193 ASP cc_start: 0.7920 (t0) cc_final: 0.7641 (t0) REVERT: D 205 ASP cc_start: 0.8313 (t70) cc_final: 0.8039 (t0) REVERT: D 221 LYS cc_start: 0.8676 (mtmm) cc_final: 0.8411 (ptpp) REVERT: D 279 LYS cc_start: 0.8881 (mmmt) cc_final: 0.8666 (mmmm) REVERT: D 317 GLU cc_start: 0.7543 (OUTLIER) cc_final: 0.6930 (tm-30) REVERT: D 319 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7274 (mm-30) REVERT: D 336 ILE cc_start: 0.8754 (mp) cc_final: 0.8538 (mm) REVERT: D 351 GLU cc_start: 0.7393 (tt0) cc_final: 0.7045 (tt0) REVERT: D 353 ILE cc_start: 0.8567 (pt) cc_final: 0.7984 (mp) REVERT: D 391 GLU cc_start: 0.7572 (tt0) cc_final: 0.7314 (tt0) REVERT: D 418 GLU cc_start: 0.7821 (mp0) cc_final: 0.7379 (tp30) REVERT: D 427 LYS cc_start: 0.8929 (tttt) cc_final: 0.8556 (ttpt) REVERT: D 441 GLN cc_start: 0.8366 (mm-40) cc_final: 0.8030 (mm-40) REVERT: D 468 GLU cc_start: 0.7207 (tm-30) cc_final: 0.6414 (tm-30) REVERT: D 471 SER cc_start: 0.8386 (m) cc_final: 0.7937 (p) REVERT: D 472 LYS cc_start: 0.8272 (mttt) cc_final: 0.8042 (mttm) REVERT: D 490 THR cc_start: 0.8779 (t) cc_final: 0.8429 (p) REVERT: D 494 GLU cc_start: 0.7574 (tt0) cc_final: 0.7333 (tt0) REVERT: D 499 GLN cc_start: 0.8487 (pt0) cc_final: 0.8236 (pt0) REVERT: E 33 LYS cc_start: 0.8584 (tttm) cc_final: 0.8158 (ttmm) REVERT: E 48 LYS cc_start: 0.8607 (mmmm) cc_final: 0.8391 (mmmm) REVERT: E 80 GLU cc_start: 0.7555 (tt0) cc_final: 0.7328 (tt0) REVERT: E 117 ASP cc_start: 0.7741 (t0) cc_final: 0.7474 (t70) REVERT: E 202 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7473 (mm-30) REVERT: E 210 ASN cc_start: 0.7147 (m110) cc_final: 0.6863 (m-40) REVERT: E 282 LYS cc_start: 0.8869 (tptt) cc_final: 0.8655 (mmmm) REVERT: E 286 LYS cc_start: 0.8666 (mtmt) cc_final: 0.8326 (mtpp) REVERT: E 294 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7404 (mm-30) REVERT: E 302 GLU cc_start: 0.8128 (tp30) cc_final: 0.7913 (tm-30) REVERT: E 308 GLU cc_start: 0.7676 (tt0) cc_final: 0.7374 (tt0) REVERT: E 330 GLU cc_start: 0.7962 (tp30) cc_final: 0.7715 (tp30) REVERT: E 379 ARG cc_start: 0.8433 (ptt-90) cc_final: 0.7407 (ptt-90) REVERT: E 396 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6120 (mt-10) REVERT: E 466 GLN cc_start: 0.8445 (tt0) cc_final: 0.7916 (tt0) REVERT: E 470 ARG cc_start: 0.8460 (tpp80) cc_final: 0.7602 (mmt90) REVERT: E 496 SER cc_start: 0.8699 (t) cc_final: 0.8282 (m) REVERT: E 506 LYS cc_start: 0.8669 (mmmm) cc_final: 0.8301 (mmmm) REVERT: G 18 ARG cc_start: 0.8089 (tpp80) cc_final: 0.7734 (mmm-85) REVERT: G 19 GLN cc_start: 0.8005 (mp10) cc_final: 0.7757 (mp10) REVERT: G 66 ARG cc_start: 0.8501 (ttm-80) cc_final: 0.8254 (ttp80) REVERT: G 67 GLU cc_start: 0.7932 (mm-30) cc_final: 0.7475 (mm-30) REVERT: G 78 MET cc_start: 0.8362 (tpp) cc_final: 0.8081 (tpp) REVERT: G 80 GLU cc_start: 0.7975 (mm-30) cc_final: 0.7541 (mm-30) REVERT: G 86 ASP cc_start: 0.8470 (t0) cc_final: 0.8059 (t0) REVERT: G 87 GLU cc_start: 0.7516 (mp0) cc_final: 0.7015 (mp0) REVERT: G 127 LYS cc_start: 0.8138 (mppt) cc_final: 0.7916 (mppt) REVERT: G 151 MET cc_start: 0.8536 (tpp) cc_final: 0.8056 (mmm) REVERT: G 152 LYS cc_start: 0.8546 (mttt) cc_final: 0.8240 (mttm) REVERT: G 153 LYS cc_start: 0.8357 (ptpp) cc_final: 0.7858 (ptpp) REVERT: G 177 ASP cc_start: 0.8071 (m-30) cc_final: 0.7512 (m-30) REVERT: G 234 MET cc_start: 0.8169 (mmm) cc_final: 0.7592 (mmm) REVERT: G 247 ASP cc_start: 0.7963 (t0) cc_final: 0.7351 (t0) REVERT: G 269 TRP cc_start: 0.8127 (OUTLIER) cc_final: 0.6023 (t60) REVERT: G 298 GLU cc_start: 0.7631 (tt0) cc_final: 0.7304 (tt0) REVERT: G 299 LYS cc_start: 0.8056 (mmtm) cc_final: 0.7730 (mmtp) REVERT: G 322 LYS cc_start: 0.8132 (ptmm) cc_final: 0.7879 (ptpp) REVERT: G 330 ARG cc_start: 0.8267 (mmm-85) cc_final: 0.7782 (mmm-85) REVERT: G 473 SER cc_start: 0.8711 (t) cc_final: 0.8364 (p) REVERT: G 481 MET cc_start: 0.8213 (tpp) cc_final: 0.7851 (tpp) REVERT: G 493 GLN cc_start: 0.7812 (pp30) cc_final: 0.7336 (pp30) REVERT: G 509 MET cc_start: 0.8564 (tpp) cc_final: 0.7900 (mtp) REVERT: G 518 GLN cc_start: 0.8478 (mt0) cc_final: 0.8162 (mt0) REVERT: G 548 LYS cc_start: 0.8564 (mttt) cc_final: 0.8285 (mptt) REVERT: G 553 ASP cc_start: 0.7480 (p0) cc_final: 0.7145 (p0) REVERT: G 561 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7261 (mt-10) REVERT: G 575 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7283 (mm-30) REVERT: G 578 CYS cc_start: 0.8027 (m) cc_final: 0.7451 (m) REVERT: H 25 GLN cc_start: 0.4685 (pm20) cc_final: 0.3872 (tm-30) REVERT: H 63 SER cc_start: 0.8272 (t) cc_final: 0.7867 (p) REVERT: H 107 GLU cc_start: 0.7708 (tp30) cc_final: 0.6792 (tp30) REVERT: H 111 GLU cc_start: 0.8076 (tp30) cc_final: 0.7509 (mm-30) REVERT: H 131 LYS cc_start: 0.8348 (tptt) cc_final: 0.8015 (tptp) REVERT: H 143 LEU cc_start: 0.8572 (OUTLIER) cc_final: 0.8264 (mp) REVERT: H 179 VAL cc_start: 0.8785 (t) cc_final: 0.8496 (p) REVERT: H 195 ASP cc_start: 0.7377 (t70) cc_final: 0.7153 (t0) REVERT: H 211 GLU cc_start: 0.7928 (mm-30) cc_final: 0.7515 (mm-30) REVERT: H 221 LYS cc_start: 0.8233 (mtpt) cc_final: 0.7850 (mtpp) REVERT: H 235 LYS cc_start: 0.8272 (mptt) cc_final: 0.8005 (mptt) REVERT: H 247 GLU cc_start: 0.7446 (tt0) cc_final: 0.7024 (tt0) REVERT: H 266 ASP cc_start: 0.8214 (m-30) cc_final: 0.7917 (t0) REVERT: H 342 LYS cc_start: 0.8406 (mmtt) cc_final: 0.7982 (mmtt) REVERT: H 353 GLU cc_start: 0.7706 (tt0) cc_final: 0.7219 (tm-30) REVERT: H 388 GLU cc_start: 0.7988 (mm-30) cc_final: 0.7755 (tp30) REVERT: H 402 ARG cc_start: 0.8459 (OUTLIER) cc_final: 0.8258 (mtt90) REVERT: H 407 LYS cc_start: 0.8673 (mptt) cc_final: 0.8282 (mmtm) REVERT: H 463 GLU cc_start: 0.7736 (tt0) cc_final: 0.7402 (tt0) REVERT: H 487 ASN cc_start: 0.8221 (t0) cc_final: 0.7984 (t0) REVERT: H 488 ILE cc_start: 0.8949 (mt) cc_final: 0.8542 (mm) REVERT: H 495 PHE cc_start: 0.8805 (m-80) cc_final: 0.8433 (t80) REVERT: P 80 LYS cc_start: 0.8636 (mtpt) cc_final: 0.7904 (mtpt) REVERT: P 104 LYS cc_start: 0.8927 (tppt) cc_final: 0.8704 (tppt) REVERT: P 110 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7407 (mm-30) REVERT: P 155 HIS cc_start: 0.8591 (t70) cc_final: 0.8273 (t-170) REVERT: P 183 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7324 (mt-10) REVERT: P 185 ASN cc_start: 0.8817 (m-40) cc_final: 0.8569 (m-40) REVERT: P 193 TYR cc_start: 0.8559 (t80) cc_final: 0.8247 (t80) REVERT: P 196 GLU cc_start: 0.7575 (mt-10) cc_final: 0.7242 (mt-10) REVERT: P 199 LYS cc_start: 0.8481 (tptt) cc_final: 0.8109 (tptt) REVERT: P 218 GLU cc_start: 0.8284 (mt-10) cc_final: 0.7989 (mt-10) REVERT: P 229 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7648 (mt-10) REVERT: Q 67 ASP cc_start: 0.7225 (t0) cc_final: 0.6841 (t70) REVERT: Q 90 GLU cc_start: 0.7671 (tp30) cc_final: 0.7284 (tp30) REVERT: Q 169 SER cc_start: 0.9038 (m) cc_final: 0.8651 (p) REVERT: Q 171 LYS cc_start: 0.8836 (tptt) cc_final: 0.8422 (tmtt) REVERT: Q 180 GLU cc_start: 0.7930 (mm-30) cc_final: 0.7601 (mm-30) REVERT: Q 255 ASP cc_start: 0.7884 (m-30) cc_final: 0.7641 (m-30) REVERT: Q 260 GLU cc_start: 0.6483 (pt0) cc_final: 0.5917 (pt0) REVERT: Q 278 LYS cc_start: 0.8982 (mttt) cc_final: 0.8708 (mtmm) REVERT: Q 287 MET cc_start: 0.7725 (tpp) cc_final: 0.7507 (tpp) REVERT: Q 288 MET cc_start: 0.7829 (mmm) cc_final: 0.7565 (mmt) REVERT: Q 334 ARG cc_start: 0.7976 (mtp180) cc_final: 0.7759 (mtm110) REVERT: Q 339 THR cc_start: 0.8939 (m) cc_final: 0.8528 (p) REVERT: Q 348 THR cc_start: 0.9120 (m) cc_final: 0.8867 (p) REVERT: Q 351 GLU cc_start: 0.7119 (mp0) cc_final: 0.6434 (mp0) REVERT: Q 356 GLU cc_start: 0.7101 (tt0) cc_final: 0.6823 (tt0) REVERT: Q 361 MET cc_start: 0.8756 (pmm) cc_final: 0.8266 (pmm) REVERT: Q 402 ASP cc_start: 0.7896 (m-30) cc_final: 0.7425 (m-30) REVERT: Q 465 GLU cc_start: 0.7853 (tm-30) cc_final: 0.7554 (tm-30) REVERT: Q 470 ASP cc_start: 0.7726 (p0) cc_final: 0.7036 (p0) REVERT: Q 497 LYS cc_start: 0.9024 (mmtp) cc_final: 0.8741 (mptt) REVERT: Q 507 GLU cc_start: 0.7286 (OUTLIER) cc_final: 0.6434 (tm-30) REVERT: Q 513 ARG cc_start: 0.7978 (mtm180) cc_final: 0.7207 (mtt90) REVERT: Z 20 LYS cc_start: 0.8085 (mmtt) cc_final: 0.7612 (pttm) REVERT: Z 48 ASP cc_start: 0.8193 (m-30) cc_final: 0.7857 (p0) REVERT: Z 58 ASP cc_start: 0.7495 (t70) cc_final: 0.7261 (t70) REVERT: Z 60 LYS cc_start: 0.8156 (tttt) cc_final: 0.7773 (ttmt) REVERT: Z 69 GLN cc_start: 0.7796 (mt0) cc_final: 0.7448 (mt0) REVERT: Z 85 GLU cc_start: 0.7548 (tt0) cc_final: 0.7207 (tt0) REVERT: Z 123 GLU cc_start: 0.7438 (mm-30) cc_final: 0.6917 (mm-30) REVERT: Z 128 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7301 (mm-30) REVERT: Z 135 GLU cc_start: 0.7854 (mm-30) cc_final: 0.7624 (mm-30) REVERT: Z 148 GLU cc_start: 0.6874 (tp30) cc_final: 0.6463 (tp30) REVERT: Z 166 LEU cc_start: 0.8722 (tp) cc_final: 0.8438 (tt) REVERT: Z 257 ASP cc_start: 0.7973 (t70) cc_final: 0.7642 (t0) REVERT: Z 275 LYS cc_start: 0.8047 (OUTLIER) cc_final: 0.7611 (ttmt) REVERT: Z 279 ASP cc_start: 0.7819 (m-30) cc_final: 0.7381 (m-30) REVERT: Z 299 LYS cc_start: 0.7676 (mttm) cc_final: 0.7443 (mttt) REVERT: Z 335 GLU cc_start: 0.7262 (mt-10) cc_final: 0.6808 (mt-10) REVERT: Z 341 GLU cc_start: 0.8002 (tp30) cc_final: 0.7403 (tp30) REVERT: Z 357 GLU cc_start: 0.7307 (tm-30) cc_final: 0.6783 (tm-30) REVERT: Z 374 LYS cc_start: 0.8622 (mmtt) cc_final: 0.8302 (mmmt) REVERT: Z 396 ARG cc_start: 0.7622 (mmm160) cc_final: 0.7078 (tpt170) REVERT: Z 465 ASP cc_start: 0.7797 (t0) cc_final: 0.6971 (t0) REVERT: Z 468 ASP cc_start: 0.7840 (m-30) cc_final: 0.6983 (m-30) REVERT: Z 476 GLU cc_start: 0.7672 (tp30) cc_final: 0.7289 (tp30) REVERT: Z 508 ASP cc_start: 0.7914 (t0) cc_final: 0.7622 (t0) REVERT: Z 535 ARG cc_start: 0.8128 (ttp-110) cc_final: 0.7763 (ttp-110) REVERT: a 59 ASP cc_start: 0.7525 (m-30) cc_final: 0.7202 (m-30) REVERT: a 89 GLN cc_start: 0.8206 (tm-30) cc_final: 0.7475 (tm-30) REVERT: a 93 GLU cc_start: 0.6624 (OUTLIER) cc_final: 0.5993 (mp0) REVERT: a 107 GLU cc_start: 0.7915 (tp30) cc_final: 0.7469 (tp30) REVERT: a 130 ARG cc_start: 0.7718 (ttm110) cc_final: 0.7080 (ttm170) REVERT: a 143 VAL cc_start: 0.6383 (OUTLIER) cc_final: 0.6111 (p) REVERT: a 182 ASP cc_start: 0.8248 (m-30) cc_final: 0.7724 (m-30) REVERT: a 197 LYS cc_start: 0.8313 (mmmt) cc_final: 0.7922 (mmmm) REVERT: a 207 LYS cc_start: 0.8549 (mmmt) cc_final: 0.7852 (mmtt) REVERT: a 236 ARG cc_start: 0.8040 (tpt-90) cc_final: 0.7777 (tpt-90) REVERT: a 266 ASP cc_start: 0.7838 (t0) cc_final: 0.7581 (t0) REVERT: a 294 GLN cc_start: 0.8420 (OUTLIER) cc_final: 0.7220 (mp10) REVERT: a 298 THR cc_start: 0.8616 (m) cc_final: 0.8040 (t) REVERT: a 320 ARG cc_start: 0.8379 (mmm160) cc_final: 0.7997 (mmp80) REVERT: a 322 LYS cc_start: 0.8731 (ptpp) cc_final: 0.8018 (mtmm) REVERT: a 325 ASP cc_start: 0.8100 (t0) cc_final: 0.7589 (p0) REVERT: a 331 ARG cc_start: 0.8029 (tpt90) cc_final: 0.7491 (tmt-80) REVERT: a 351 GLU cc_start: 0.7939 (mt-10) cc_final: 0.7696 (mt-10) REVERT: a 379 LYS cc_start: 0.8973 (tttp) cc_final: 0.8682 (tttp) REVERT: a 380 HIS cc_start: 0.8301 (m90) cc_final: 0.7446 (m90) REVERT: a 399 GLU cc_start: 0.7379 (tt0) cc_final: 0.6734 (mt-10) REVERT: a 417 ASN cc_start: 0.8573 (OUTLIER) cc_final: 0.7481 (p0) REVERT: a 444 GLU cc_start: 0.7591 (mm-30) cc_final: 0.7262 (mt-10) REVERT: a 468 LYS cc_start: 0.8880 (mmmm) cc_final: 0.8431 (mmmm) REVERT: a 522 ILE cc_start: 0.7882 (tt) cc_final: 0.7609 (tp) REVERT: b 81 SER cc_start: 0.8824 (OUTLIER) cc_final: 0.8245 (p) REVERT: b 86 ASP cc_start: 0.7818 (m-30) cc_final: 0.7336 (m-30) REVERT: b 105 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7246 (mm-30) REVERT: b 107 GLU cc_start: 0.8123 (tt0) cc_final: 0.7884 (tt0) REVERT: b 108 LYS cc_start: 0.8679 (mtmm) cc_final: 0.7972 (mtmm) REVERT: b 113 SER cc_start: 0.9183 (t) cc_final: 0.8697 (t) REVERT: b 205 ASP cc_start: 0.8202 (t0) cc_final: 0.7755 (t0) REVERT: b 217 LYS cc_start: 0.8987 (ptmt) cc_final: 0.8670 (ptmm) REVERT: b 222 GLN cc_start: 0.8576 (OUTLIER) cc_final: 0.7715 (mt0) REVERT: b 242 LYS cc_start: 0.7471 (mmtt) cc_final: 0.7155 (mttm) REVERT: b 248 THR cc_start: 0.8967 (OUTLIER) cc_final: 0.8744 (p) REVERT: b 249 LYS cc_start: 0.6309 (mmmt) cc_final: 0.5935 (mmmt) REVERT: b 251 LYS cc_start: 0.8471 (mmtm) cc_final: 0.7959 (mttp) REVERT: b 253 ASP cc_start: 0.8258 (OUTLIER) cc_final: 0.8028 (p0) REVERT: b 263 LYS cc_start: 0.8012 (mtpp) cc_final: 0.7786 (ttmm) REVERT: b 295 GLU cc_start: 0.7882 (tp30) cc_final: 0.7443 (tp30) REVERT: b 296 GLN cc_start: 0.8284 (tm-30) cc_final: 0.7981 (tm-30) REVERT: b 315 GLU cc_start: 0.7612 (tp30) cc_final: 0.7362 (tp30) REVERT: b 328 THR cc_start: 0.8944 (p) cc_final: 0.8663 (p) REVERT: b 330 ASP cc_start: 0.8002 (p0) cc_final: 0.7694 (p0) REVERT: b 351 GLN cc_start: 0.6932 (tp40) cc_final: 0.6492 (tp40) REVERT: b 375 GLN cc_start: 0.7511 (mm-40) cc_final: 0.7185 (mm-40) REVERT: b 379 GLU cc_start: 0.7822 (tp30) cc_final: 0.7510 (tp30) REVERT: b 393 GLN cc_start: 0.8676 (mm-40) cc_final: 0.8465 (mm-40) REVERT: b 396 LYS cc_start: 0.8592 (ptmm) cc_final: 0.8285 (ptpp) REVERT: b 411 MET cc_start: 0.8738 (mtp) cc_final: 0.8383 (mtp) REVERT: b 418 GLU cc_start: 0.8243 (tm-30) cc_final: 0.7944 (tp30) REVERT: b 520 ARG cc_start: 0.6712 (ttm-80) cc_final: 0.6303 (ttm-80) REVERT: d 26 ILE cc_start: 0.7986 (pt) cc_final: 0.7712 (mt) REVERT: d 45 ASP cc_start: 0.6787 (t0) cc_final: 0.6558 (t0) REVERT: d 47 MET cc_start: 0.7937 (ttm) cc_final: 0.7664 (ttm) REVERT: d 57 ILE cc_start: 0.7535 (tp) cc_final: 0.6791 (tt) REVERT: d 165 GLN cc_start: 0.8158 (pm20) cc_final: 0.7474 (pm20) REVERT: d 166 TYR cc_start: 0.8786 (m-80) cc_final: 0.8569 (m-80) REVERT: d 183 ASP cc_start: 0.5809 (OUTLIER) cc_final: 0.3314 (t70) REVERT: d 199 LYS cc_start: 0.8721 (mmmt) cc_final: 0.8411 (mmmm) REVERT: d 231 LYS cc_start: 0.8790 (ttmm) cc_final: 0.8388 (mtmm) REVERT: d 262 LYS cc_start: 0.8177 (mtpp) cc_final: 0.7959 (mtpp) REVERT: d 295 ASP cc_start: 0.7146 (t0) cc_final: 0.6674 (t0) REVERT: d 317 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7451 (mm-30) REVERT: d 322 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7693 (mm-30) REVERT: d 326 LYS cc_start: 0.9041 (ttpp) cc_final: 0.8470 (tptt) REVERT: d 335 ASP cc_start: 0.7610 (t0) cc_final: 0.7212 (p0) REVERT: d 352 GLU cc_start: 0.7231 (pm20) cc_final: 0.6980 (pm20) REVERT: d 388 ASP cc_start: 0.7588 (t70) cc_final: 0.7200 (t70) REVERT: d 389 GLU cc_start: 0.7499 (tp30) cc_final: 0.6846 (tp30) REVERT: d 404 LEU cc_start: 0.8479 (tp) cc_final: 0.8238 (tt) REVERT: d 442 GLU cc_start: 0.7948 (mm-30) cc_final: 0.7644 (mm-30) REVERT: d 461 ASN cc_start: 0.8163 (t0) cc_final: 0.7576 (t0) REVERT: d 467 THR cc_start: 0.8337 (m) cc_final: 0.8115 (m) REVERT: d 472 LYS cc_start: 0.8422 (mtpt) cc_final: 0.8144 (mtpp) REVERT: d 495 GLU cc_start: 0.7920 (mm-30) cc_final: 0.7610 (mm-30) REVERT: e 39 LYS cc_start: 0.8570 (mttt) cc_final: 0.8126 (mttt) REVERT: e 78 ASP cc_start: 0.7515 (m-30) cc_final: 0.6990 (m-30) REVERT: e 108 SER cc_start: 0.8718 (OUTLIER) cc_final: 0.8444 (m) REVERT: e 112 ASP cc_start: 0.7983 (t70) cc_final: 0.7723 (t0) REVERT: e 113 ASP cc_start: 0.8233 (p0) cc_final: 0.8020 (p0) REVERT: e 151 ASP cc_start: 0.7623 (m-30) cc_final: 0.7085 (m-30) REVERT: e 162 GLU cc_start: 0.8061 (tp30) cc_final: 0.7426 (tp30) REVERT: e 185 LYS cc_start: 0.8267 (mttt) cc_final: 0.8011 (mmmm) REVERT: e 225 LYS cc_start: 0.8620 (tptp) cc_final: 0.8034 (tptp) REVERT: e 268 LYS cc_start: 0.8444 (mmtt) cc_final: 0.8203 (mmmt) REVERT: e 282 LYS cc_start: 0.8385 (mmmt) cc_final: 0.8165 (mmmm) REVERT: e 297 LYS cc_start: 0.8633 (ttmm) cc_final: 0.8260 (ttmm) REVERT: e 307 LYS cc_start: 0.7811 (mmmm) cc_final: 0.6824 (mmmm) REVERT: e 308 GLU cc_start: 0.7627 (tt0) cc_final: 0.7152 (tt0) REVERT: e 311 ASP cc_start: 0.7476 (m-30) cc_final: 0.6691 (m-30) REVERT: e 312 ASP cc_start: 0.8255 (t70) cc_final: 0.7946 (t0) REVERT: e 315 LYS cc_start: 0.8657 (mtpt) cc_final: 0.8400 (mtpt) REVERT: e 327 PHE cc_start: 0.9161 (OUTLIER) cc_final: 0.8787 (m-80) REVERT: e 339 ASP cc_start: 0.7813 (t0) cc_final: 0.7545 (t0) REVERT: e 349 GLN cc_start: 0.8691 (tm-30) cc_final: 0.8489 (tm-30) REVERT: e 352 GLU cc_start: 0.7634 (tp30) cc_final: 0.7102 (tp30) REVERT: e 361 ARG cc_start: 0.8274 (mtp85) cc_final: 0.7916 (mtp85) REVERT: e 384 GLU cc_start: 0.8354 (mm-30) cc_final: 0.5995 (mm-30) REVERT: e 389 LYS cc_start: 0.8474 (ptpp) cc_final: 0.8078 (ptpp) REVERT: e 396 GLU cc_start: 0.7132 (mt-10) cc_final: 0.6872 (mt-10) REVERT: e 420 GLU cc_start: 0.7473 (mt-10) cc_final: 0.7245 (mt-10) REVERT: e 435 LYS cc_start: 0.8846 (ttmt) cc_final: 0.8598 (ttmt) REVERT: e 436 ASP cc_start: 0.7576 (t0) cc_final: 0.7250 (t0) REVERT: e 457 GLU cc_start: 0.7520 (mm-30) cc_final: 0.7183 (mm-30) REVERT: e 470 ARG cc_start: 0.7719 (mtt90) cc_final: 0.7468 (mtt90) REVERT: e 490 ASP cc_start: 0.7849 (t0) cc_final: 0.7592 (t0) REVERT: e 503 LEU cc_start: 0.8653 (OUTLIER) cc_final: 0.8117 (mm) REVERT: e 528 VAL cc_start: 0.8209 (t) cc_final: 0.7762 (m) REVERT: e 544 LEU cc_start: 0.8378 (tp) cc_final: 0.8150 (tp) REVERT: e 552 ASP cc_start: 0.7632 (t0) cc_final: 0.7146 (t0) REVERT: g 29 LYS cc_start: 0.8457 (mtmm) cc_final: 0.8230 (mmmt) REVERT: g 78 MET cc_start: 0.8627 (mmm) cc_final: 0.8358 (mmm) REVERT: g 86 ASP cc_start: 0.8219 (t0) cc_final: 0.7762 (t0) REVERT: g 102 GLU cc_start: 0.7533 (tp30) cc_final: 0.6695 (tp30) REVERT: g 115 ASN cc_start: 0.8813 (t0) cc_final: 0.8419 (t0) REVERT: g 153 LYS cc_start: 0.8058 (ptpp) cc_final: 0.7720 (ptpp) REVERT: g 154 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.8125 (tt) REVERT: g 173 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7230 (mm-30) REVERT: g 262 GLU cc_start: 0.7044 (mt-10) cc_final: 0.6651 (mt-10) REVERT: g 265 LYS cc_start: 0.8796 (mtmm) cc_final: 0.8536 (mtmm) REVERT: g 276 GLU cc_start: 0.7368 (tp30) cc_final: 0.7015 (tp30) REVERT: g 278 GLU cc_start: 0.7606 (tt0) cc_final: 0.7354 (tt0) REVERT: g 283 MET cc_start: 0.8049 (ttm) cc_final: 0.7781 (ttm) REVERT: g 330 ARG cc_start: 0.8078 (tpp80) cc_final: 0.7680 (tpp80) REVERT: g 356 LYS cc_start: 0.8118 (tmmt) cc_final: 0.7851 (tttp) REVERT: g 460 MET cc_start: 0.8214 (OUTLIER) cc_final: 0.7647 (mtp) REVERT: g 480 GLU cc_start: 0.7749 (mp0) cc_final: 0.7316 (mp0) REVERT: g 489 GLU cc_start: 0.7678 (mm-30) cc_final: 0.7452 (mm-30) REVERT: g 499 GLN cc_start: 0.8492 (pp30) cc_final: 0.8058 (pp30) REVERT: g 503 GLN cc_start: 0.7995 (tp-100) cc_final: 0.7589 (tm-30) REVERT: g 529 SER cc_start: 0.8939 (m) cc_final: 0.8690 (p) REVERT: g 584 ASP cc_start: 0.7865 (p0) cc_final: 0.7362 (p0) REVERT: h 59 LYS cc_start: 0.8958 (mmmm) cc_final: 0.8744 (mmmm) REVERT: h 65 ASP cc_start: 0.8631 (p0) cc_final: 0.8228 (p0) REVERT: h 71 LYS cc_start: 0.8661 (ttmm) cc_final: 0.8334 (mtmm) REVERT: h 76 VAL cc_start: 0.8754 (t) cc_final: 0.8465 (m) REVERT: h 107 GLU cc_start: 0.7804 (tp30) cc_final: 0.7399 (tp30) REVERT: h 110 LYS cc_start: 0.8734 (ttmm) cc_final: 0.8495 (ttmm) REVERT: h 139 LYS cc_start: 0.8703 (tppt) cc_final: 0.8217 (tppt) REVERT: h 166 MET cc_start: 0.8517 (mmm) cc_final: 0.8118 (mmm) REVERT: h 184 ASP cc_start: 0.8155 (m-30) cc_final: 0.7583 (m-30) REVERT: h 197 LYS cc_start: 0.8500 (mtpt) cc_final: 0.8206 (mtpt) REVERT: h 262 GLU cc_start: 0.7466 (mm-30) cc_final: 0.7129 (mm-30) REVERT: h 270 ILE cc_start: 0.9155 (OUTLIER) cc_final: 0.8738 (tp) REVERT: h 274 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7788 (mp0) REVERT: h 280 GLU cc_start: 0.7531 (tm-30) cc_final: 0.7277 (tm-30) REVERT: h 335 GLN cc_start: 0.8225 (pm20) cc_final: 0.7892 (mp10) REVERT: h 353 GLU cc_start: 0.7665 (tt0) cc_final: 0.7404 (tt0) REVERT: h 372 LYS cc_start: 0.8800 (mmtp) cc_final: 0.8446 (mmmm) REVERT: h 374 CYS cc_start: 0.8320 (OUTLIER) cc_final: 0.8056 (p) REVERT: h 417 GLU cc_start: 0.7413 (mp0) cc_final: 0.6837 (mp0) REVERT: h 455 GLU cc_start: 0.7539 (mm-30) cc_final: 0.7231 (tp30) REVERT: h 476 GLU cc_start: 0.7767 (tp30) cc_final: 0.7325 (tp30) REVERT: p 66 GLU cc_start: 0.7715 (mt-10) cc_final: 0.7332 (mt-10) REVERT: p 92 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7637 (mt-10) REVERT: p 95 LYS cc_start: 0.9090 (mttt) cc_final: 0.8779 (mttt) REVERT: p 144 LEU cc_start: 0.8333 (tp) cc_final: 0.8068 (tp) REVERT: p 171 GLU cc_start: 0.7602 (tt0) cc_final: 0.7305 (tt0) REVERT: p 176 ARG cc_start: 0.7549 (mtm180) cc_final: 0.7296 (mtm110) REVERT: p 193 TYR cc_start: 0.8858 (t80) cc_final: 0.8478 (t80) REVERT: p 196 GLU cc_start: 0.7400 (mt-10) cc_final: 0.7126 (mt-10) REVERT: p 201 MET cc_start: 0.8112 (OUTLIER) cc_final: 0.7590 (tmm) REVERT: p 202 ILE cc_start: 0.6257 (OUTLIER) cc_final: 0.5719 (mm) REVERT: p 218 GLU cc_start: 0.8234 (OUTLIER) cc_final: 0.8026 (tt0) REVERT: q 7 GLN cc_start: 0.8510 (tm-30) cc_final: 0.8034 (tm-30) REVERT: q 58 HIS cc_start: 0.8557 (p90) cc_final: 0.8340 (p90) REVERT: q 61 LYS cc_start: 0.8158 (ttpp) cc_final: 0.7834 (ttpp) REVERT: q 62 ILE cc_start: 0.8632 (mt) cc_final: 0.8424 (mt) REVERT: q 67 ASP cc_start: 0.7873 (t0) cc_final: 0.7622 (t70) REVERT: q 91 GLN cc_start: 0.8642 (tt0) cc_final: 0.8324 (tt0) REVERT: q 155 ASP cc_start: 0.8491 (t0) cc_final: 0.8282 (t70) REVERT: q 161 LYS cc_start: 0.8579 (mttt) cc_final: 0.8021 (mtmm) REVERT: q 179 SER cc_start: 0.8579 (m) cc_final: 0.8339 (t) REVERT: q 184 GLU cc_start: 0.7742 (tp30) cc_final: 0.7297 (tp30) REVERT: q 277 SER cc_start: 0.8536 (t) cc_final: 0.8105 (p) REVERT: q 285 ASP cc_start: 0.8518 (t0) cc_final: 0.7714 (t0) REVERT: q 293 ASP cc_start: 0.7290 (m-30) cc_final: 0.7065 (m-30) REVERT: q 297 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7245 (tm-30) REVERT: q 307 GLU cc_start: 0.6992 (tp30) cc_final: 0.6459 (tp30) REVERT: q 335 VAL cc_start: 0.8588 (t) cc_final: 0.8350 (t) REVERT: q 343 ARG cc_start: 0.6853 (mtt180) cc_final: 0.6638 (mtt180) REVERT: q 409 LYS cc_start: 0.8458 (tttp) cc_final: 0.8065 (tppt) REVERT: q 515 GLU cc_start: 0.7995 (mp0) cc_final: 0.7636 (mp0) REVERT: z 32 VAL cc_start: 0.9341 (OUTLIER) cc_final: 0.9091 (p) REVERT: z 48 ASP cc_start: 0.8277 (m-30) cc_final: 0.8044 (p0) REVERT: z 70 SER cc_start: 0.9072 (t) cc_final: 0.8821 (p) REVERT: z 85 GLU cc_start: 0.7572 (mt-10) cc_final: 0.7167 (tt0) REVERT: z 100 GLU cc_start: 0.7639 (tp30) cc_final: 0.7290 (tp30) REVERT: z 120 ASP cc_start: 0.7843 (m-30) cc_final: 0.7441 (m-30) REVERT: z 128 GLU cc_start: 0.7937 (tp30) cc_final: 0.7663 (tp30) REVERT: z 131 LYS cc_start: 0.8442 (mmmm) cc_final: 0.8071 (ttmm) REVERT: z 135 GLU cc_start: 0.7885 (pp20) cc_final: 0.7555 (pp20) REVERT: z 151 LEU cc_start: 0.8436 (mt) cc_final: 0.8156 (mm) REVERT: z 163 ASP cc_start: 0.7911 (OUTLIER) cc_final: 0.7573 (p0) REVERT: z 176 ASP cc_start: 0.8171 (m-30) cc_final: 0.7959 (m-30) REVERT: z 224 MET cc_start: 0.8385 (ptp) cc_final: 0.8156 (mtp) REVERT: z 245 THR cc_start: 0.6160 (m) cc_final: 0.5191 (p) REVERT: z 257 ASP cc_start: 0.8406 (t0) cc_final: 0.8090 (t0) REVERT: z 299 LYS cc_start: 0.8238 (mttt) cc_final: 0.7933 (mttp) REVERT: z 322 ARG cc_start: 0.7964 (tpt170) cc_final: 0.7648 (mmm-85) REVERT: z 374 LYS cc_start: 0.8523 (mmtt) cc_final: 0.8137 (mmmt) REVERT: z 408 ASP cc_start: 0.7964 (OUTLIER) cc_final: 0.7438 (p0) REVERT: z 445 GLU cc_start: 0.7793 (tp30) cc_final: 0.7490 (tp30) REVERT: z 465 ASP cc_start: 0.7500 (t70) cc_final: 0.7156 (t0) REVERT: z 475 ASP cc_start: 0.7489 (m-30) cc_final: 0.7130 (m-30) REVERT: z 483 SER cc_start: 0.8830 (m) cc_final: 0.8445 (p) REVERT: z 484 ASP cc_start: 0.6772 (t0) cc_final: 0.6547 (t70) REVERT: z 492 ASP cc_start: 0.7908 (t70) cc_final: 0.7374 (p0) REVERT: z 499 CYS cc_start: 0.8168 (p) cc_final: 0.7752 (p) outliers start: 257 outliers final: 194 residues processed: 2427 average time/residue: 0.7249 time to fit residues: 2902.4846 Evaluate side-chains 2479 residues out of total 7535 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 2252 time to evaluate : 6.128 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 88 GLN Chi-restraints excluded: chain A residue 126 ILE Chi-restraints excluded: chain A residue 205 VAL Chi-restraints excluded: chain A residue 252 GLN Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 541 ILE Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 108 LYS Chi-restraints excluded: chain B residue 146 LYS Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 252 VAL Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 339 GLU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 359 CYS Chi-restraints excluded: chain B residue 360 LYS Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain B residue 488 VAL Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 55 ILE Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 189 VAL Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 242 SER Chi-restraints excluded: chain D residue 290 LYS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 405 VAL Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 203 MET Chi-restraints excluded: chain E residue 219 VAL Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain E residue 312 ASP Chi-restraints excluded: chain E residue 401 THR Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 457 GLU Chi-restraints excluded: chain G residue 155 ILE Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 269 TRP Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 335 THR Chi-restraints excluded: chain G residue 512 ILE Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 166 MET Chi-restraints excluded: chain H residue 176 ASP Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 349 CYS Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 402 ARG Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 479 TYR Chi-restraints excluded: chain H residue 498 GLU Chi-restraints excluded: chain H residue 522 GLU Chi-restraints excluded: chain P residue 69 ASP Chi-restraints excluded: chain P residue 90 LEU Chi-restraints excluded: chain P residue 92 GLU Chi-restraints excluded: chain P residue 98 GLU Chi-restraints excluded: chain P residue 106 GLU Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain P residue 202 ILE Chi-restraints excluded: chain Q residue 46 MET Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 158 GLU Chi-restraints excluded: chain Q residue 252 CYS Chi-restraints excluded: chain Q residue 274 LEU Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 341 LEU Chi-restraints excluded: chain Q residue 357 THR Chi-restraints excluded: chain Q residue 380 ARG Chi-restraints excluded: chain Q residue 457 GLU 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 Q residue 546 MET Chi-restraints excluded: chain Z residue 35 THR Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 163 ASP Chi-restraints excluded: chain Z residue 197 MET Chi-restraints excluded: chain Z residue 238 VAL Chi-restraints excluded: chain Z residue 275 LYS Chi-restraints excluded: chain Z residue 363 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 472 MET Chi-restraints excluded: chain Z residue 529 LEU Chi-restraints excluded: chain Z residue 530 CYS Chi-restraints excluded: chain a residue 5 PHE Chi-restraints excluded: chain a residue 18 GLU Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 189 THR Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 260 VAL Chi-restraints excluded: chain a residue 294 GLN Chi-restraints excluded: chain a residue 326 LEU Chi-restraints excluded: chain a residue 338 VAL Chi-restraints excluded: chain a residue 341 MET 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 517 VAL Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain b residue 35 SER Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 222 GLN Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain b residue 248 THR Chi-restraints excluded: chain b residue 253 ASP Chi-restraints excluded: chain b residue 254 SER Chi-restraints excluded: chain b residue 257 LYS Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 300 ASP Chi-restraints excluded: chain b residue 311 PHE Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 317 LEU Chi-restraints excluded: chain b residue 334 LYS Chi-restraints excluded: chain b residue 359 CYS Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 138 MET Chi-restraints excluded: chain d residue 140 HIS Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 261 ASP Chi-restraints excluded: chain d residue 272 LEU Chi-restraints excluded: chain d residue 313 VAL Chi-restraints excluded: chain d residue 322 GLU Chi-restraints excluded: chain d residue 342 ASP Chi-restraints excluded: chain d residue 348 ASP Chi-restraints excluded: chain d residue 377 VAL Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain d residue 473 HIS Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain d residue 498 LEU Chi-restraints excluded: chain e residue 47 LYS Chi-restraints excluded: chain e residue 108 SER Chi-restraints excluded: chain e residue 109 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 188 LEU Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 310 ILE Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 372 ASP Chi-restraints excluded: chain e residue 374 LEU Chi-restraints excluded: chain e residue 401 THR Chi-restraints excluded: chain e residue 414 MET Chi-restraints excluded: chain e residue 433 LEU Chi-restraints excluded: chain e residue 434 VAL Chi-restraints excluded: chain e residue 487 SER Chi-restraints excluded: chain e residue 489 LEU Chi-restraints excluded: chain e residue 503 LEU Chi-restraints excluded: chain e residue 525 LEU Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain e residue 557 SER Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 106 GLN Chi-restraints excluded: chain g residue 154 LEU Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 259 THR Chi-restraints excluded: chain g residue 298 GLU Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain g residue 460 MET Chi-restraints excluded: chain g residue 526 ARG Chi-restraints excluded: chain h residue 7 THR Chi-restraints excluded: chain h residue 11 VAL Chi-restraints excluded: chain h residue 229 PHE Chi-restraints excluded: chain h residue 270 ILE Chi-restraints excluded: chain h residue 357 ILE Chi-restraints excluded: chain h residue 374 CYS Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 423 CYS Chi-restraints excluded: chain h residue 459 PHE Chi-restraints excluded: chain h residue 468 LEU Chi-restraints excluded: chain h residue 488 ILE Chi-restraints excluded: chain h residue 496 VAL Chi-restraints excluded: chain p residue 84 LEU Chi-restraints excluded: chain p residue 106 GLU Chi-restraints excluded: chain p residue 136 VAL Chi-restraints excluded: chain p residue 142 LEU Chi-restraints excluded: chain p residue 189 LEU Chi-restraints excluded: chain p residue 201 MET Chi-restraints excluded: chain p residue 202 ILE Chi-restraints excluded: chain p residue 207 LEU Chi-restraints excluded: chain p residue 218 GLU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 224 VAL Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 14 PHE Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 156 LYS Chi-restraints excluded: chain q residue 226 MET Chi-restraints excluded: chain q residue 229 ASN Chi-restraints excluded: chain q residue 262 LYS Chi-restraints excluded: chain q residue 326 LYS Chi-restraints excluded: chain q residue 344 LEU Chi-restraints excluded: chain q residue 363 ILE Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 32 VAL Chi-restraints excluded: chain z residue 163 ASP Chi-restraints excluded: chain z residue 217 HIS Chi-restraints excluded: chain z residue 268 LYS Chi-restraints excluded: chain z residue 337 GLN Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 467 LEU Chi-restraints excluded: chain z residue 527 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 881 random chunks: chunk 555 optimal weight: 1.9990 chunk 744 optimal weight: 6.9990 chunk 214 optimal weight: 5.9990 chunk 644 optimal weight: 0.9980 chunk 103 optimal weight: 6.9990 chunk 194 optimal weight: 0.5980 chunk 700 optimal weight: 1.9990 chunk 292 optimal weight: 2.9990 chunk 718 optimal weight: 4.9990 chunk 88 optimal weight: 0.9990 chunk 128 optimal weight: 2.9990 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 252 GLN A 485 GLN B 439 GLN D 13 ASN D 125 GLN D 289 GLN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 337 GLN ** E 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 465 ASN ** G 503 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 283 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 198 GLN ** Z 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 209 HIS a 485 GLN ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 132 GLN e 353 HIS e 367 GLN ** g 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 535 HIS ** g 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 173 ASN h 245 ASN h 345 HIS q 129 GLN q 235 HIS q 543 GLN ** z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3622 r_free = 0.3622 target = 0.112951 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.099479 restraints weight = 114343.833| |-----------------------------------------------------------------------------| r_work (start): 0.3425 rms_B_bonded: 2.77 r_work: 0.3284 rms_B_bonded: 3.10 restraints_weight: 0.5000 r_work (final): 0.3284 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8078 moved from start: 0.7218 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 69414 Z= 0.230 Angle : 0.678 12.947 93671 Z= 0.329 Chirality : 0.043 0.235 11131 Planarity : 0.004 0.069 12004 Dihedral : 5.851 157.975 9582 Min Nonbonded Distance : 1.677 Molprobity Statistics. All-atom Clashscore : 12.22 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.14 % Favored : 95.82 % Rotamer: Outliers : 3.36 % Allowed : 25.95 % Favored : 70.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.82 % 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: 0.23 (0.09), residues: 8830 helix: 1.21 (0.08), residues: 4270 sheet: -0.49 (0.16), residues: 1050 loop : -0.93 (0.10), residues: 3510 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP H 478 HIS 0.006 0.001 HIS G 231 PHE 0.032 0.001 PHE d 169 TYR 0.029 0.001 TYR z 510 ARG 0.020 0.001 ARG Q 331 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 35567.20 seconds wall clock time: 614 minutes 19.27 seconds (36859.27 seconds total)