Starting phenix.real_space_refine on Fri Mar 15 19:53:42 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylw_33919/03_2024/7ylw_33919_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylw_33919/03_2024/7ylw_33919.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.39 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylw_33919/03_2024/7ylw_33919.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylw_33919/03_2024/7ylw_33919.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylw_33919/03_2024/7ylw_33919_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ylw_33919/03_2024/7ylw_33919_updated.pdb" } resolution = 3.39 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= 0.005 sd= 0.056 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 35 5.49 5 Mg 16 5.21 5 S 353 5.16 5 C 43930 2.51 5 N 12176 2.21 5 O 13772 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 TYR 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 490": "OE1" <-> "OE2" Residue "A ARG 495": "NH1" <-> "NH2" Residue "D GLU 249": "OE1" <-> "OE2" Residue "E ASP 328": "OD1" <-> "OD2" Residue "G GLU 102": "OE1" <-> "OE2" Residue "G PHE 540": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 260": "OE1" <-> "OE2" Residue "T PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 108": "OE1" <-> "OE2" Residue "T GLU 158": "OE1" <-> "OE2" Residue "T TYR 422": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 459": "OD1" <-> "OD2" Residue "g PHE 540": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 253": "OE1" <-> "OE2" Residue "h ASP 255": "OD1" <-> "OD2" Residue "h TYR 362": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 233": "OE1" <-> "OE2" Residue "z TYR 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 243": "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-5265/modules/chem_data/mon_lib" Total number of atoms: 70338 Number of models: 1 Model: "" Number of chains: 49 Chain: "A" Number of atoms: 4158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 550, 4158 Classifications: {'peptide': 550} Link IDs: {'PTRANS': 12, 'TRANS': 537} Chain: "B" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 518, 3937 Classifications: {'peptide': 518} Link IDs: {'PTRANS': 10, 'TRANS': 507} Chain: "D" Number of atoms: 3998 Number of conformers: 1 Conformer: "" Number of residues, atoms: 523, 3998 Classifications: {'peptide': 523} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 508} Chain: "E" Number of atoms: 4133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 536, 4133 Classifications: {'peptide': 536} Link IDs: {'PTRANS': 16, 'TRANS': 519} Chain: "G" Number of atoms: 4004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 520, 4004 Classifications: {'peptide': 520} Link IDs: {'PTRANS': 17, 'TRANS': 502} Chain breaks: 2 Chain: "H" Number of atoms: 3980 Number of conformers: 1 Conformer: "" Number of residues, atoms: 520, 3980 Classifications: {'peptide': 520} Link IDs: {'PTRANS': 13, 'TRANS': 506} Chain breaks: 1 Chain: "Q" Number of atoms: 4163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 548, 4163 Classifications: {'peptide': 548} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 527} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 3221 Number of conformers: 1 Conformer: "" Number of residues, atoms: 412, 3221 Classifications: {'peptide': 412} Link IDs: {'CIS': 2, 'PTRANS': 15, 'TRANS': 394} Chain breaks: 2 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: "T" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 32 Unusual residues: {'GTP': 1} Classifications: {'undetermined': 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: 0.39 Number of scatterers: 70338 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 353 16.00 P 35 15.00 Al 14 13.00 Mg 16 11.99 F 42 9.00 O 13772 8.00 N 12176 7.00 C 43930 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 "HETATM70222 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: 20.13 Conformation dependent library (CDL) restraints added in 9.9 seconds 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16966 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 311 helices and 86 sheets defined 47.7% alpha, 6.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.85 Creating SS restraints... Processing helix chain 'A' and resid 23 through 41 removed outlier: 3.687A 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: 3.796A pdb=" N VAL A 102 " --> pdb=" O THR A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 142 removed outlier: 3.516A 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: 4.282A pdb=" N ALA A 171 " --> pdb=" O ILE A 168 " (cutoff:3.500A) removed outlier: 4.542A 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: 3.593A 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: 3.748A pdb=" N LEU A 185 " --> pdb=" O ASP A 182 " (cutoff:3.500A) Processing helix chain 'A' and resid 267 through 290 removed outlier: 3.615A pdb=" N GLU A 271 " --> pdb=" O GLU A 268 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ILE A 273 " --> pdb=" O LEU A 270 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LYS A 287 " --> pdb=" O ARG A 284 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ILE A 289 " --> pdb=" O LYS A 286 " (cutoff:3.500A) removed outlier: 3.655A 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: 3.890A 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: 3.527A 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: 3.561A pdb=" N TYR A 497 " --> pdb=" O LYS A 493 " (cutoff:3.500A) removed outlier: 3.894A 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: 3.794A 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: 3.700A 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: 3.664A 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: 3.916A 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: 3.552A 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: 3.589A pdb=" N LYS B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) removed outlier: 4.229A 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: 4.179A pdb=" N ASP B 300 " --> pdb=" O GLN B 296 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU B 301 " --> pdb=" O LEU B 297 " (cutoff:3.500A) Processing helix chain 'B' and resid 311 through 321 removed outlier: 3.603A pdb=" N GLU B 315 " --> pdb=" O PHE B 311 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ARG B 316 " --> pdb=" O GLU B 312 " (cutoff:3.500A) Processing helix chain 'B' and resid 374 through 396 removed outlier: 3.604A pdb=" N THR B 395 " --> pdb=" O LEU B 391 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS B 396 " --> pdb=" O SER B 392 " (cutoff:3.500A) Processing helix chain 'B' and resid 406 through 418 Processing helix chain 'B' and resid 420 through 422 No H-bonds generated for 'chain 'B' and resid 420 through 422' Processing helix chain 'B' and resid 426 through 447 removed outlier: 3.805A 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: 3.558A pdb=" N ALA D 269 " --> pdb=" O LYS D 265 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N LEU D 272 " --> pdb=" O ARG D 268 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ILE D 274 " --> pdb=" O TYR D 270 " (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: 3.520A pdb=" N GLU D 474 " --> pdb=" O ARG D 470 " (cutoff:3.500A) Processing helix chain 'D' and resid 492 through 495 No H-bonds generated for 'chain 'D' and resid 492 through 495' Processing helix chain 'D' and resid 502 through 518 Processing helix chain 'E' and resid 43 through 62 removed outlier: 3.945A pdb=" N LYS E 47 " --> pdb=" O GLY E 43 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE E 60 " --> pdb=" O SER E 56 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 92 Processing helix chain 'E' and resid 99 through 113 Processing helix chain 'E' and resid 119 through 139 removed outlier: 3.939A pdb=" N GLU E 135 " --> pdb=" O ASP E 131 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU E 136 " --> pdb=" O GLN E 132 " (cutoff:3.500A) Processing helix chain 'E' and resid 143 through 164 removed outlier: 3.734A pdb=" N GLU E 163 " --> pdb=" O SER E 159 " (cutoff:3.500A) Processing helix chain 'E' and resid 173 through 188 removed outlier: 3.827A pdb=" N ASP E 178 " --> pdb=" O GLU E 174 " (cutoff:3.500A) Processing helix chain 'E' and resid 197 through 210 removed outlier: 3.642A pdb=" N VAL E 208 " --> pdb=" O ALA E 204 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASN E 210 " --> pdb=" O GLU E 206 " (cutoff:3.500A) Processing helix chain 'E' and resid 234 through 236 No H-bonds generated for 'chain 'E' and resid 234 through 236' Processing helix chain 'E' and resid 292 through 316 removed outlier: 3.869A pdb=" N PHE E 306 " --> pdb=" O GLU E 302 " (cutoff:3.500A) Processing helix chain 'E' and resid 329 through 337 removed outlier: 3.734A pdb=" N HIS E 333 " --> pdb=" O ASP E 329 " (cutoff:3.500A) removed outlier: 3.665A 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 303 through 312 removed outlier: 3.664A pdb=" N TYR G 308 " --> pdb=" O LEU G 304 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY G 312 " --> pdb=" O TYR G 308 " (cutoff:3.500A) Processing helix chain 'G' and resid 322 through 331 removed outlier: 3.629A pdb=" N ARG G 327 " --> pdb=" O SER G 323 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ILE G 328 " --> pdb=" O ASP G 324 " (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 26 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 71 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: 3.764A pdb=" N GLU H 93 " --> pdb=" O GLN H 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 98 through 116 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: 3.754A 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: 4.216A 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: 3.550A 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: 3.624A pdb=" N GLN H 268 " --> pdb=" O VAL H 264 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA H 269 " --> pdb=" O GLU H 265 " (cutoff:3.500A) removed outlier: 3.727A 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: 3.577A 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: 3.604A pdb=" N ILE H 399 " --> pdb=" O ASP H 395 " (cutoff:3.500A) removed outlier: 3.595A 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 429 removed outlier: 3.681A pdb=" N CYS H 423 " --> pdb=" O GLU H 419 " (cutoff:3.500A) Processing helix chain 'H' and resid 434 through 455 removed outlier: 3.511A pdb=" N GLU H 447 " --> pdb=" O ALA H 443 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL H 448 " --> pdb=" O LYS H 444 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N ILE H 449 " --> pdb=" O ALA H 445 " (cutoff:3.500A) Proline residue: H 450 - end of helix removed outlier: 3.545A pdb=" N CYS H 454 " --> pdb=" O PRO H 450 " (cutoff:3.500A) Processing helix chain 'H' and resid 461 through 471 removed outlier: 3.663A pdb=" N ARG H 469 " --> pdb=" O LEU H 465 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU H 470 " --> pdb=" O ASN H 466 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA H 471 " --> pdb=" O LYS H 467 " (cutoff:3.500A) Processing helix chain 'H' and resid 501 through 518 removed outlier: 3.883A pdb=" N ILE H 517 " --> pdb=" O ALA H 513 " (cutoff:3.500A) Processing helix chain 'Q' and resid 27 through 45 removed outlier: 4.076A pdb=" N LEU Q 38 " --> pdb=" O ALA Q 34 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N MET Q 41 " --> pdb=" O GLU Q 37 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N THR Q 44 " --> pdb=" O GLN Q 40 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N SER Q 45 " --> pdb=" O MET Q 41 " (cutoff:3.500A) Processing helix chain 'Q' and resid 68 through 74 removed outlier: 3.867A 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: 3.845A pdb=" N LYS Q 116 " --> pdb=" O ASN Q 112 " (cutoff:3.500A) Processing helix chain 'Q' and resid 124 through 144 removed outlier: 3.893A 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: 3.979A pdb=" N LEU Q 160 " --> pdb=" O LYS Q 156 " (cutoff:3.500A) removed outlier: 3.796A 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: 3.986A 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: 3.601A 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: 4.308A pdb=" N LYS Q 278 " --> pdb=" O LEU Q 274 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLU Q 280 " --> pdb=" O PHE Q 276 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N GLU Q 281 " --> pdb=" O SER Q 277 " (cutoff:3.500A) removed outlier: 4.228A 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: 3.954A 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: 3.689A 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: 3.639A pdb=" N GLN Q 451 " --> pdb=" O ALA Q 448 " (cutoff:3.500A) removed outlier: 3.586A 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: 3.905A pdb=" N VAL Q 459 " --> pdb=" O PHE Q 456 " (cutoff:3.500A) Proline residue: Q 460 - end of helix removed outlier: 3.701A 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: 4.174A 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 'T' and resid 11 through 28 removed outlier: 3.644A pdb=" N GLY T 26 " --> pdb=" O GLU T 22 " (cutoff:3.500A) Processing helix chain 'T' and resid 41 through 44 No H-bonds generated for 'chain 'T' and resid 41 through 44' Processing helix chain 'T' and resid 47 through 49 No H-bonds generated for 'chain 'T' and resid 47 through 49' Processing helix chain 'T' and resid 70 through 78 Processing helix chain 'T' and resid 87 through 89 No H-bonds generated for 'chain 'T' and resid 87 through 89' Processing helix chain 'T' and resid 101 through 109 Processing helix chain 'T' and resid 112 through 125 removed outlier: 3.762A pdb=" N ARG T 122 " --> pdb=" O ASP T 118 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLU T 123 " --> pdb=" O VAL T 119 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ALA T 124 " --> pdb=" O ILE T 120 " (cutoff:3.500A) Processing helix chain 'T' and resid 143 through 158 Processing helix chain 'T' and resid 182 through 195 removed outlier: 4.178A pdb=" N LEU T 187 " --> pdb=" O TYR T 183 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLN T 191 " --> pdb=" O LEU T 187 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N GLU T 194 " --> pdb=" O HIS T 190 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N HIS T 195 " --> pdb=" O GLN T 191 " (cutoff:3.500A) Processing helix chain 'T' and resid 204 through 213 Processing helix chain 'T' and resid 222 through 241 Processing helix chain 'T' and resid 250 through 257 Processing helix chain 'T' and resid 286 through 294 removed outlier: 3.944A pdb=" N GLN T 291 " --> pdb=" O PRO T 287 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLN T 292 " --> pdb=" O GLU T 288 " (cutoff:3.500A) Processing helix chain 'T' and resid 323 through 334 Processing helix chain 'T' and resid 372 through 389 removed outlier: 4.468A pdb=" N ARG T 380 " --> pdb=" O LEU T 377 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER T 386 " --> pdb=" O ASP T 383 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA T 387 " --> pdb=" O GLN T 384 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N MET T 388 " --> pdb=" O PHE T 385 " (cutoff:3.500A) Processing helix chain 'T' and resid 396 through 401 removed outlier: 4.044A pdb=" N GLU T 401 " --> pdb=" O TRP T 397 " (cutoff:3.500A) Processing helix chain 'T' and resid 405 through 424 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: 3.786A 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: 3.903A pdb=" N ASP Z 260 " --> pdb=" O ALA Z 256 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N PHE Z 269 " --> pdb=" O SER Z 265 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N VAL Z 270 " --> pdb=" O GLU Z 266 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ASP Z 271 " --> pdb=" O ARG Z 267 " (cutoff:3.500A) removed outlier: 3.734A 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: 4.117A 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: 3.614A 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: 3.939A 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: 3.549A 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: 4.233A 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: 3.780A pdb=" N VAL Z 459 " --> pdb=" O PRO Z 455 " (cutoff:3.500A) removed outlier: 3.627A 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: 4.323A 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: 3.560A pdb=" N SER a 71 " --> pdb=" O ALA a 67 " (cutoff:3.500A) Processing helix chain 'a' and resid 78 through 93 removed outlier: 3.747A 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: 4.238A 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: 4.336A 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: 3.670A 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: 3.857A 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: 4.045A 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: 3.683A pdb=" N ARG a 327 " --> pdb=" O LYS a 323 " (cutoff:3.500A) removed outlier: 3.991A 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: 3.919A 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: 3.520A pdb=" N VAL a 464 " --> pdb=" O THR a 461 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ASN a 465 " --> pdb=" O LEU a 462 " (cutoff:3.500A) Processing helix chain 'a' and resid 470 through 485 removed outlier: 3.919A pdb=" N GLN a 485 " --> pdb=" O HIS a 481 " (cutoff:3.500A) Processing helix chain 'a' and resid 512 through 515 No H-bonds generated for 'chain 'a' and resid 512 through 515' Processing helix chain 'a' and resid 521 through 539 Processing helix chain 'b' and resid 22 through 32 removed outlier: 3.757A pdb=" N LEU b 32 " --> pdb=" O ALA b 28 " (cutoff:3.500A) Processing helix chain 'b' and resid 60 through 66 removed outlier: 3.516A pdb=" N SER b 66 " --> pdb=" O THR b 62 " (cutoff:3.500A) Processing helix chain 'b' and resid 72 through 87 removed outlier: 3.548A pdb=" N VAL b 76 " --> pdb=" O PRO b 72 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU b 77 " --> pdb=" O ALA b 73 " (cutoff:3.500A) Processing helix chain 'b' and resid 92 through 111 removed outlier: 3.622A pdb=" N LYS b 108 " --> pdb=" O ARG b 104 " (cutoff:3.500A) Processing helix chain 'b' and resid 117 through 137 Processing helix chain 'b' and resid 146 through 160 Processing helix chain 'b' and resid 165 through 167 No H-bonds generated for 'chain 'b' and resid 165 through 167' Processing helix chain 'b' and resid 170 through 184 removed outlier: 4.281A pdb=" N GLU b 175 " --> pdb=" O ASP b 171 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ALA b 180 " --> pdb=" O LEU b 176 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ILE b 181 " --> pdb=" O ALA b 177 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU b 184 " --> pdb=" O ALA b 180 " (cutoff:3.500A) Processing helix chain 'b' and resid 203 through 205 No H-bonds generated for 'chain 'b' and resid 203 through 205' Processing helix chain 'b' and resid 255 through 277 Processing helix chain 'b' and resid 292 through 300 removed outlier: 3.515A pdb=" N LEU b 297 " --> pdb=" O TYR b 293 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N THR b 299 " --> pdb=" O GLU b 295 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASP b 300 " --> pdb=" O GLN b 296 " (cutoff:3.500A) Processing helix chain 'b' and resid 311 through 321 removed outlier: 3.852A pdb=" N GLU b 315 " --> pdb=" O PHE b 311 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N VAL b 320 " --> pdb=" O ARG b 316 " (cutoff:3.500A) Processing helix chain 'b' and resid 374 through 396 removed outlier: 3.513A pdb=" N THR b 395 " --> pdb=" O LEU b 391 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LYS b 396 " --> pdb=" O SER b 392 " (cutoff:3.500A) Processing helix chain 'b' and resid 406 through 420 removed outlier: 3.964A pdb=" N ALA b 414 " --> pdb=" O VAL b 410 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLN b 420 " --> pdb=" O ASP b 416 " (cutoff:3.500A) Processing helix chain 'b' and resid 425 through 447 removed outlier: 3.531A pdb=" N LEU b 440 " --> pdb=" O LEU b 437 " (cutoff:3.500A) Proline residue: b 441 - end of helix removed outlier: 3.635A pdb=" N ALA b 445 " --> pdb=" O THR b 442 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASN b 447 " --> pdb=" O LEU b 444 " (cutoff:3.500A) Processing helix chain 'b' and resid 452 through 465 removed outlier: 3.623A pdb=" N ASN b 465 " --> pdb=" O SER b 461 " (cutoff:3.500A) Processing helix chain 'b' and resid 482 through 485 No H-bonds generated for 'chain 'b' and resid 482 through 485' Processing helix chain 'b' and resid 491 through 510 removed outlier: 3.531A pdb=" N LEU b 508 " --> pdb=" O ALA b 504 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ARG b 510 " --> pdb=" O GLU b 506 " (cutoff:3.500A) Processing helix chain 'd' and resid 16 through 38 removed outlier: 3.850A pdb=" N ALA d 34 " --> pdb=" O SER d 30 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N THR d 37 " --> pdb=" O ASP d 33 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N SER d 38 " --> pdb=" O ALA d 34 " (cutoff:3.500A) Processing helix chain 'd' and resid 61 through 67 removed outlier: 3.606A pdb=" N GLN d 67 " --> pdb=" O THR d 63 " (cutoff:3.500A) Processing helix chain 'd' and resid 75 through 88 removed outlier: 3.582A pdb=" N VAL d 81 " --> pdb=" O LEU d 78 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER d 82 " --> pdb=" O VAL d 79 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLU d 88 " --> pdb=" O GLN d 85 " (cutoff:3.500A) Processing helix chain 'd' and resid 93 through 112 removed outlier: 3.775A 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: 3.796A pdb=" N GLU e 135 " --> pdb=" O ASP e 131 " (cutoff:3.500A) removed outlier: 3.563A 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 459 Processing helix chain 'e' and resid 464 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 550 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 Processing helix chain 'g' and resid 498 through 520 removed outlier: 3.575A pdb=" N ALA g 504 " --> pdb=" O TRP g 500 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL g 505 " --> pdb=" O PRO g 501 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA g 506 " --> pdb=" O TYR g 502 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N GLU g 510 " --> pdb=" O ALA g 506 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N CYS g 511 " --> pdb=" O ASP g 507 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N ILE g 512 " --> pdb=" O ALA g 508 " (cutoff:3.500A) Proline residue: g 513 - end of helix Processing helix chain 'g' and resid 524 through 537 removed outlier: 3.615A 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: 3.916A 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: 3.591A 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: 3.780A 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: 3.711A 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: 3.783A pdb=" N LEU h 135 " --> pdb=" O LYS h 131 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLU h 138 " --> pdb=" O SER h 134 " (cutoff:3.500A) Processing helix chain 'h' and resid 155 through 165 removed outlier: 3.718A 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: 4.610A pdb=" N LYS h 180 " --> pdb=" O ASP h 176 " (cutoff:3.500A) removed outlier: 3.884A 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: 3.528A pdb=" N ALA h 329 " --> pdb=" O ARG h 325 " (cutoff:3.500A) Processing helix chain 'h' and resid 343 through 345 No H-bonds generated for 'chain 'h' and resid 343 through 345' Processing helix chain 'h' and resid 383 through 405 removed outlier: 3.510A 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: 3.978A 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: 3.941A 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 68 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 94 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: 3.607A pdb=" N MET q 104 " --> pdb=" O THR q 100 " (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: 3.553A 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: 4.249A 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: 4.164A pdb=" N ASP z 260 " --> pdb=" O ASP z 257 " (cutoff:3.500A) removed outlier: 3.596A 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: 3.565A 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: 3.869A pdb=" N LYS z 276 " --> pdb=" O LYS z 273 " (cutoff:3.500A) removed outlier: 3.511A 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: 3.591A 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: 4.234A pdb=" N LEU z 452 " --> pdb=" O ALA z 448 " (cutoff:3.500A) removed outlier: 4.750A 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 483 removed outlier: 3.788A pdb=" N MET z 472 " --> pdb=" O ASP z 468 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N VAL z 473 " --> pdb=" O VAL z 469 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N SER z 483 " --> pdb=" O ASP z 479 " (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 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= B Processing sheet with id= C, first strand: chain 'A' and resid 223 through 225 removed outlier: 3.569A pdb=" N CYS A 371 " --> pdb=" O ALA A 364 " (cutoff:3.500A) Processing sheet with id= D, 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= D Processing sheet with id= E, first strand: chain 'B' and resid 11 through 13 Processing sheet with id= F, 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: 3.857A pdb=" N THR B 57 " --> pdb=" O LYS B 44 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'B' and resid 193 through 196 removed outlier: 7.530A pdb=" N CYS B 365 " --> pdb=" O GLN B 194 " (cutoff:3.500A) removed outlier: 8.465A 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= G Processing sheet with id= H, first strand: chain 'B' and resid 231 through 234 removed outlier: 7.143A 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: 6.792A 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= H Processing sheet with id= I, first strand: chain 'B' and resid 342 through 348 removed outlier: 3.629A 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: 4.333A pdb=" N GLN B 351 " --> pdb=" O LEU B 348 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'B' and resid 470 through 473 Processing sheet with id= K, 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= L, 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= L Processing sheet with id= M, first strand: chain 'D' and resid 228 through 230 removed outlier: 3.666A pdb=" N VAL D 350 " --> pdb=" O LYS D 229 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU D 349 " --> pdb=" O THR D 364 " (cutoff:3.500A) Processing sheet with id= N, 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= N Processing sheet with id= O, first strand: chain 'D' and resid 410 through 412 Processing sheet with id= P, 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= Q, first strand: chain 'E' and resid 72 through 75 Processing sheet with id= R, 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= R Processing sheet with id= S, 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= S Processing sheet with id= T, first strand: chain 'E' and resid 270 through 272 Processing sheet with id= U, 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= V, first strand: chain 'G' and resid 46 through 48 Processing sheet with id= W, 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= X, 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= X Processing sheet with id= Y, 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= Z, first strand: chain 'G' and resid 542 through 544 Processing sheet with id= AA, first strand: chain 'H' and resid 51 through 54 Processing sheet with id= AB, 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= AB Processing sheet with id= AC, 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: 4.012A 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= AC Processing sheet with id= AD, first strand: chain 'H' and resid 241 through 244 removed outlier: 6.199A pdb=" N ILE H 292 " --> pdb=" O LEU H 242 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N LEU H 244 " --> pdb=" O ILE H 292 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N LEU H 294 " --> pdb=" O LEU H 244 " (cutoff:3.500A) removed outlier: 7.047A 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= AD Processing sheet with id= AE, 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: 3.637A 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= AF, first strand: chain 'Q' and resid 19 through 22 Processing sheet with id= AG, first strand: chain 'Q' and resid 53 through 56 removed outlier: 3.715A pdb=" N ILE Q 63 " --> pdb=" O ILE Q 55 " (cutoff:3.500A) Processing sheet with id= AH, 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: 3.846A 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: 3.625A pdb=" N ILE Q 212 " --> pdb=" O LEU Q 386 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLY Q 388 " --> pdb=" O ILE Q 212 " (cutoff:3.500A) removed outlier: 3.524A 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= AI, 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: 8.207A pdb=" N ALA Q 248 " --> pdb=" O GLU Q 297 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ILE Q 299 " --> pdb=" O ALA Q 248 " (cutoff:3.500A) removed outlier: 6.061A 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= AJ, 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= AJ Processing sheet with id= AK, first strand: chain 'Q' and resid 419 through 421 Processing sheet with id= AL, first strand: chain 'T' and resid 63 through 66 removed outlier: 7.064A pdb=" N HIS T 6 " --> pdb=" O ILE T 64 " (cutoff:3.500A) removed outlier: 7.887A pdb=" N VAL T 66 " --> pdb=" O HIS T 6 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N SER T 8 " --> pdb=" O VAL T 66 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N MET T 163 " --> pdb=" O PHE T 133 " (cutoff:3.500A) removed outlier: 8.106A pdb=" N ILE T 135 " --> pdb=" O MET T 163 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ALA T 165 " --> pdb=" O ILE T 135 " (cutoff:3.500A) Processing sheet with id= AM, first strand: chain 'T' and resid 199 through 201 removed outlier: 4.550A pdb=" N VAL T 268 " --> pdb=" O CYS T 201 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N MET T 267 " --> pdb=" O ALA T 369 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'Z' and resid 11 through 14 removed outlier: 4.485A 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 208 through 210 removed outlier: 4.036A pdb=" N THR Z 208 " --> pdb=" O LEU Z 379 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N LEU Z 379 " --> pdb=" O THR Z 208 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ILE Z 210 " --> pdb=" O THR Z 377 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'Z' and resid 230 through 236 removed outlier: 3.650A pdb=" N TYR Z 232 " --> pdb=" O GLY Z 292 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL Z 294 " --> pdb=" O TYR Z 232 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU Z 236 " --> pdb=" O ILE Z 296 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU Z 315 " --> pdb=" O ILE Z 295 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ASN Z 297 " --> pdb=" O LEU Z 315 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N LEU Z 317 " --> pdb=" O ASN Z 297 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'Z' and resid 353 through 359 Processing sheet with id= AR, first strand: chain 'Z' and resid 490 through 492 removed outlier: 3.527A pdb=" N ASP Z 497 " --> pdb=" O ASP Z 492 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'a' and resid 18 through 20 removed outlier: 3.761A pdb=" N THR a 546 " --> pdb=" O GLU a 18 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE a 20 " --> pdb=" O MET a 544 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N MET a 544 " --> pdb=" O ILE a 20 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'a' and resid 51 through 54 Processing sheet with id= AU, first strand: chain 'a' and resid 188 through 191 removed outlier: 3.839A pdb=" N LYS a 197 " --> pdb=" O THR a 189 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'a' and resid 204 through 209 removed outlier: 3.746A pdb=" N GLY a 389 " --> pdb=" O ALA a 208 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'a' and resid 244 through 247 removed outlier: 6.829A pdb=" N VAL a 295 " --> pdb=" O ALA a 245 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N LEU a 247 " --> pdb=" O VAL a 295 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N LEU a 297 " --> pdb=" O LEU a 247 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N MET a 316 " --> pdb=" O VAL a 296 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N THR a 298 " --> pdb=" O MET a 316 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N VAL a 318 " --> pdb=" O THR a 298 " (cutoff:3.500A) No H-bonds generated for sheet with id= AW Processing sheet with id= AX, first strand: chain 'a' and resid 360 through 365 Processing sheet with id= AY, first strand: chain 'a' and resid 418 through 420 Processing sheet with id= AZ, first strand: chain 'a' and resid 500 through 503 removed outlier: 3.744A pdb=" N GLY a 501 " --> pdb=" O VAL a 510 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL a 510 " --> pdb=" O GLY a 501 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'b' and resid 11 through 14 removed outlier: 3.576A pdb=" N THR b 11 " --> pdb=" O ARG b 516 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'b' and resid 44 through 47 removed outlier: 3.661A pdb=" N LYS b 44 " --> pdb=" O THR b 57 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'b' and resid 193 through 196 removed outlier: 7.390A pdb=" N CYS b 365 " --> pdb=" O GLN b 194 " (cutoff:3.500A) removed outlier: 8.487A pdb=" N ILE b 196 " --> pdb=" O CYS b 365 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N ILE b 367 " --> pdb=" O ILE b 196 " (cutoff:3.500A) No H-bonds generated for sheet with id= BC Processing sheet with id= BD, first strand: chain 'b' and resid 283 through 285 removed outlier: 6.333A pdb=" N ASN b 304 " --> pdb=" O PHE b 284 " (cutoff:3.500A) No H-bonds generated for sheet with id= BD Processing sheet with id= BE, first strand: chain 'b' and resid 400 through 402 Processing sheet with id= BF, first strand: chain 'b' and resid 470 through 473 Processing sheet with id= BG, first strand: chain 'd' and resid 46 through 49 Processing sheet with id= BH, first strand: chain 'd' and resid 194 through 200 removed outlier: 7.185A pdb=" N VAL d 375 " --> pdb=" O ARG d 195 " (cutoff:3.500A) removed outlier: 8.096A pdb=" N VAL d 197 " --> pdb=" O VAL d 375 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N VAL d 377 " --> pdb=" O VAL d 197 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N LYS d 199 " --> pdb=" O VAL d 377 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N ILE d 379 " --> pdb=" O LYS d 199 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N SER d 376 " --> pdb=" O ILE d 210 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N VAL d 378 " --> pdb=" O GLU d 208 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N GLU d 208 " --> pdb=" O VAL d 378 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'd' and resid 234 through 237 removed outlier: 6.369A pdb=" N VAL d 285 " --> pdb=" O GLY d 235 " (cutoff:3.500A) removed outlier: 7.063A pdb=" N ILE d 237 " --> pdb=" O VAL d 285 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N LEU d 287 " --> pdb=" O ILE d 237 " (cutoff:3.500A) No H-bonds generated for sheet with id= BI Processing sheet with id= BJ, first strand: chain 'd' and resid 349 through 355 removed outlier: 3.863A pdb=" N LEU d 349 " --> pdb=" O THR d 364 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER d 358 " --> pdb=" O SER d 355 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain 'd' and resid 410 through 412 Processing sheet with id= BL, first strand: chain 'd' and resid 480 through 483 Processing sheet with id= BM, first strand: chain 'e' and resid 72 through 75 Processing sheet with id= BN, first strand: chain 'e' and resid 224 through 228 removed outlier: 6.402A pdb=" N VAL e 404 " --> pdb=" O LYS e 225 " (cutoff:3.500A) removed outlier: 7.767A pdb=" N GLN e 227 " --> pdb=" O VAL e 404 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N CYS e 406 " --> pdb=" O GLN e 227 " (cutoff:3.500A) No H-bonds generated for sheet with id= BN Processing sheet with id= BO, first strand: chain 'e' and resid 269 through 271 removed outlier: 6.320A pdb=" N VAL e 320 " --> pdb=" O ALA e 270 " (cutoff:3.500A) No H-bonds generated for sheet with id= BO Processing sheet with id= BP, first strand: chain 'g' and resid 46 through 48 removed outlier: 3.604A pdb=" N LEU g 48 " --> pdb=" O VAL g 56 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL g 56 " --> pdb=" O LEU g 48 " (cutoff:3.500A) Processing sheet with id= BQ, first strand: chain 'g' and resid 205 through 209 Processing sheet with id= BR, first strand: chain 'g' and resid 243 through 246 removed outlier: 6.870A pdb=" N LEU g 294 " --> pdb=" O VAL g 244 " (cutoff:3.500A) removed outlier: 8.076A pdb=" N LEU g 246 " --> pdb=" O LEU g 294 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N ILE g 296 " --> pdb=" O LEU g 246 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N SER g 315 " --> pdb=" O VAL g 295 " (cutoff:3.500A) removed outlier: 7.392A pdb=" N THR g 297 " --> pdb=" O SER g 315 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N LEU g 317 " --> pdb=" O THR g 297 " (cutoff:3.500A) No H-bonds generated for sheet with id= BR Processing sheet with id= BS, first strand: chain 'g' and resid 356 through 358 removed outlier: 3.989A pdb=" N LYS g 356 " --> pdb=" O PHE g 367 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N PHE g 365 " --> pdb=" O GLU g 358 " (cutoff:3.500A) Processing sheet with id= BT, first strand: chain 'g' and resid 472 through 474 Processing sheet with id= BU, first strand: chain 'h' and resid 51 through 54 Processing sheet with id= BV, first strand: chain 'h' and resid 241 through 244 removed outlier: 6.395A 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: 6.459A pdb=" N LEU h 294 " --> pdb=" O LEU h 244 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N PHE h 313 " --> pdb=" O VAL h 293 " (cutoff:3.500A) removed outlier: 8.623A pdb=" N SER h 295 " --> pdb=" O PHE h 313 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N ALA h 315 " --> pdb=" O SER h 295 " (cutoff:3.500A) No H-bonds generated for sheet with id= BV Processing sheet with id= BW, first strand: chain 'h' and resid 351 through 357 removed outlier: 3.642A pdb=" N MET h 355 " --> pdb=" O TYR h 362 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR h 362 " --> pdb=" O MET h 355 " (cutoff:3.500A) Processing sheet with id= BX, first strand: chain 'h' and resid 479 through 482 removed outlier: 3.701A pdb=" N GLY h 489 " --> pdb=" O GLY h 480 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL h 482 " --> pdb=" O ASN h 487 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASN h 487 " --> pdb=" O VAL h 482 " (cutoff:3.500A) Processing sheet with id= BY, first strand: chain 'p' and resid 137 through 142 removed outlier: 3.640A 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 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: 6.872A 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: 3.873A 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: 3.595A 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: 3.598A pdb=" N GLU z 362 " --> pdb=" O ILE z 359 " (cutoff:3.500A) 2708 hydrogen bonds defined for protein. 7554 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: 22.31 Time building geometry restraints manager: 22.15 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.14 - 1.28: 12332 1.28 - 1.41: 14719 1.41 - 1.54: 42884 1.54 - 1.68: 588 1.68 - 1.81: 618 Bond restraints: 71141 Sorted by residual: bond pdb=" CA THR T 143 " pdb=" C THR T 143 " ideal model delta sigma weight residual 1.524 1.419 0.105 1.27e-02 6.20e+03 6.79e+01 bond pdb=" C ARG Z 267 " pdb=" O ARG Z 267 " ideal model delta sigma weight residual 1.236 1.144 0.092 1.15e-02 7.56e+03 6.40e+01 bond pdb=" C GLU e 114 " pdb=" N ILE e 115 " ideal model delta sigma weight residual 1.329 1.239 0.091 1.18e-02 7.18e+03 5.93e+01 bond pdb=" C THR T 143 " pdb=" O THR T 143 " ideal model delta sigma weight residual 1.236 1.150 0.086 1.15e-02 7.56e+03 5.66e+01 bond pdb=" CA GLU D 249 " pdb=" C GLU D 249 " ideal model delta sigma weight residual 1.524 1.433 0.091 1.26e-02 6.30e+03 5.23e+01 ... (remaining 71136 not shown) Histogram of bond angle deviations from ideal: 93.01 - 101.86: 265 101.86 - 110.71: 22357 110.71 - 119.56: 41109 119.56 - 128.42: 31851 128.42 - 137.27: 457 Bond angle restraints: 96039 Sorted by residual: angle pdb=" N ALA q 346 " pdb=" CA ALA q 346 " pdb=" C ALA q 346 " ideal model delta sigma weight residual 108.07 93.01 15.06 8.90e-01 1.26e+00 2.86e+02 angle pdb=" N ILE Q 512 " pdb=" CA ILE Q 512 " pdb=" C ILE Q 512 " ideal model delta sigma weight residual 112.29 98.68 13.61 9.40e-01 1.13e+00 2.09e+02 angle pdb=" N ASN h 245 " pdb=" CA ASN h 245 " pdb=" C ASN h 245 " ideal model delta sigma weight residual 113.20 96.15 17.05 1.21e+00 6.83e-01 1.99e+02 angle pdb=" N ALA A 202 " pdb=" CA ALA A 202 " pdb=" C ALA A 202 " ideal model delta sigma weight residual 114.04 96.63 17.41 1.24e+00 6.50e-01 1.97e+02 angle pdb=" N GLU G 256 " pdb=" CA GLU G 256 " pdb=" C GLU G 256 " ideal model delta sigma weight residual 111.36 126.28 -14.92 1.09e+00 8.42e-01 1.87e+02 ... (remaining 96034 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 31.18: 43269 31.18 - 62.36: 642 62.36 - 93.54: 34 93.54 - 124.72: 10 124.72 - 155.90: 7 Dihedral angle restraints: 43962 sinusoidal: 17780 harmonic: 26182 Sorted by residual: dihedral pdb=" CA ALA T 271 " pdb=" C ALA T 271 " pdb=" N PRO T 272 " pdb=" CA PRO T 272 " ideal model delta harmonic sigma weight residual 180.00 51.05 128.95 0 5.00e+00 4.00e-02 6.65e+02 dihedral pdb=" CA GLN T 94 " pdb=" C GLN T 94 " pdb=" N SER T 95 " pdb=" CA SER T 95 " ideal model delta harmonic sigma weight residual 0.00 44.68 -44.68 0 5.00e+00 4.00e-02 7.99e+01 dihedral pdb=" O2A ADP b 601 " pdb=" O3A ADP b 601 " pdb=" PA ADP b 601 " pdb=" PB ADP b 601 " ideal model delta sinusoidal sigma weight residual -60.00 95.90 -155.90 1 2.00e+01 2.50e-03 4.59e+01 ... (remaining 43959 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.135: 10913 0.135 - 0.270: 362 0.270 - 0.405: 75 0.405 - 0.541: 29 0.541 - 0.676: 15 Chirality restraints: 11394 Sorted by residual: chirality pdb=" CA THR Z 245 " pdb=" N THR Z 245 " pdb=" C THR Z 245 " pdb=" CB THR Z 245 " both_signs ideal model delta sigma weight residual False 2.53 1.85 0.68 2.00e-01 2.50e+01 1.14e+01 chirality pdb=" CA GLU G 256 " pdb=" N GLU G 256 " pdb=" C GLU G 256 " pdb=" CB GLU G 256 " both_signs ideal model delta sigma weight residual False 2.51 1.84 0.67 2.00e-01 2.50e+01 1.14e+01 chirality pdb=" CA MET q 96 " pdb=" N MET q 96 " pdb=" C MET q 96 " pdb=" CB MET q 96 " both_signs ideal model delta sigma weight residual False 2.51 1.84 0.67 2.00e-01 2.50e+01 1.12e+01 ... (remaining 11391 not shown) Planarity restraints: 12309 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C HIS e 142 " 0.093 5.00e-02 4.00e+02 1.46e-01 3.39e+01 pdb=" N PRO e 143 " -0.252 5.00e-02 4.00e+02 pdb=" CA PRO e 143 " 0.079 5.00e-02 4.00e+02 pdb=" CD PRO e 143 " 0.080 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA VAL Z 47 " -0.026 2.00e-02 2.50e+03 5.57e-02 3.11e+01 pdb=" C VAL Z 47 " 0.096 2.00e-02 2.50e+03 pdb=" O VAL Z 47 " -0.038 2.00e-02 2.50e+03 pdb=" N ASP Z 48 " -0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA D 223 " 0.028 2.00e-02 2.50e+03 5.32e-02 2.83e+01 pdb=" C ALA D 223 " -0.092 2.00e-02 2.50e+03 pdb=" O ALA D 223 " 0.034 2.00e-02 2.50e+03 pdb=" N GLY D 224 " 0.030 2.00e-02 2.50e+03 ... (remaining 12306 not shown) Histogram of nonbonded interaction distances: 1.31 - 2.02: 5 2.02 - 2.74: 6084 2.74 - 3.46: 100784 3.46 - 4.18: 159086 4.18 - 4.90: 287558 Nonbonded interactions: 553517 Sorted by model distance: nonbonded pdb=" NZ LYS E 191 " pdb=" F1 AF3 E 603 " model vdw 1.306 2.470 nonbonded pdb=" CE LYS E 191 " pdb=" F1 AF3 E 603 " model vdw 1.389 3.390 nonbonded pdb=" OD2 ASP q 98 " pdb="MG MG q 602 " model vdw 1.662 2.170 nonbonded pdb=" OG1 THR d 93 " pdb=" F3 AF3 d 603 " model vdw 1.725 2.390 nonbonded pdb=" OG1 THR H 98 " pdb=" F3 AF3 H 603 " model vdw 1.939 2.390 ... (remaining 553512 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 3 through 490 or resid 493 through 550 or resid 601 throug \ h 603)) selection = chain 'a' } ncs_group { reference = chain 'B' selection = chain 'b' } ncs_group { reference = chain 'D' selection = (chain 'd' and (resid 6 through 528 or resid 601 through 603)) } ncs_group { reference = (chain 'E' and (resid 25 through 559 or resid 601 through 603)) selection = chain 'e' } ncs_group { reference = (chain 'G' and (resid 6 through 371 or resid 432 through 592 or resid 601 throug \ h 603)) selection = (chain 'g' and (resid 6 through 185 or resid 196 through 592 or resid 601 throug \ h 603)) } ncs_group { reference = chain 'H' selection = (chain 'h' and (resid 2 through 151 or resid 158 through 527 or resid 601 throug \ h 603)) } ncs_group { reference = (chain 'Q' and (resid 2 through 483 or (resid 484 and (name N or name CA or name \ C or name O or name CB )) or resid 485 or resid 493 through 549)) selection = (chain 'q' and (resid 2 through 322 or (resid 323 and (name N or name CA or name \ C or name O or name CB )) or resid 324 through 549)) } ncs_group { reference = chain 'Z' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.660 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 7.680 Check model and map are aligned: 0.780 Set scattering table: 0.500 Process input model: 138.510 Find NCS groups from input model: 6.460 Set up NCS constraints: 0.570 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:2.310 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 157.530 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6627 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 : 0.008 0.105 71141 Z= 0.549 Angle : 1.043 17.405 96039 Z= 0.646 Chirality : 0.068 0.676 11394 Planarity : 0.006 0.146 12309 Dihedral : 11.339 155.899 26996 Min Nonbonded Distance : 1.306 Molprobity Statistics. All-atom Clashscore : 5.69 Ramachandran Plot: Outliers : 0.36 % Allowed : 4.12 % Favored : 95.51 % Rotamer: Outliers : 1.53 % Allowed : 3.70 % Favored : 94.78 % Cbeta Deviations : 0.37 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.01 % Twisted Proline : 0.39 % Twisted General : 0.01 % 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: -3.65 (0.07), residues: 9049 helix: -2.59 (0.05), residues: 4144 sheet: -2.10 (0.15), residues: 860 loop : -2.14 (0.08), residues: 4045 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP h 478 HIS 0.013 0.001 HIS T 137 PHE 0.032 0.001 PHE E 327 TYR 0.030 0.001 TYR T 50 ARG 0.015 0.001 ARG T 380 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2882 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 2764 time to evaluate : 6.058 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: A 89 GLN cc_start: 0.7445 (tm-30) cc_final: 0.7092 (tm-30) REVERT: A 107 GLU cc_start: 0.7339 (tp30) cc_final: 0.6724 (tp30) REVERT: A 111 ARG cc_start: 0.7592 (mtt-85) cc_final: 0.7240 (mmt-90) REVERT: A 138 ARG cc_start: 0.7530 (tmt170) cc_final: 0.6997 (tmt170) REVERT: A 179 MET cc_start: 0.6768 (ptm) cc_final: 0.6163 (ptm) REVERT: A 182 ASP cc_start: 0.7448 (m-30) cc_final: 0.7157 (m-30) REVERT: A 205 VAL cc_start: 0.6555 (OUTLIER) cc_final: 0.6355 (m) REVERT: A 248 ASP cc_start: 0.7447 (m-30) cc_final: 0.7044 (m-30) REVERT: A 249 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8251 (mt) REVERT: A 277 GLU cc_start: 0.7014 (mt-10) cc_final: 0.6677 (mt-10) REVERT: A 283 GLU cc_start: 0.7558 (mt-10) cc_final: 0.7248 (mt-10) REVERT: A 299 THR cc_start: 0.8415 (OUTLIER) cc_final: 0.8095 (p) REVERT: A 362 VAL cc_start: 0.7930 (p) cc_final: 0.7556 (p) REVERT: A 365 LYS cc_start: 0.8116 (tppt) cc_final: 0.7904 (tptp) REVERT: A 392 ASP cc_start: 0.7178 (p0) cc_final: 0.6811 (p0) REVERT: A 396 ASP cc_start: 0.6876 (m-30) cc_final: 0.6549 (m-30) REVERT: A 399 GLU cc_start: 0.7021 (tt0) cc_final: 0.6477 (tt0) REVERT: A 410 LYS cc_start: 0.7560 (ttmt) cc_final: 0.6873 (tttp) REVERT: A 476 LYS cc_start: 0.7904 (mttt) cc_final: 0.7608 (mmtp) REVERT: A 506 ARG cc_start: 0.7550 (mtm180) cc_final: 0.7328 (mtm180) REVERT: A 518 LEU cc_start: 0.8354 (tp) cc_final: 0.7964 (tt) REVERT: B 75 LYS cc_start: 0.7879 (mmtp) cc_final: 0.7656 (mmtp) REVERT: B 84 GLN cc_start: 0.8765 (tp40) cc_final: 0.8416 (tp-100) REVERT: B 105 GLU cc_start: 0.8015 (tp30) cc_final: 0.7472 (tp30) REVERT: B 111 ASP cc_start: 0.7126 (t0) cc_final: 0.6791 (t0) REVERT: B 112 GLN cc_start: 0.7447 (tm-30) cc_final: 0.7184 (tm-30) REVERT: B 151 GLU cc_start: 0.7744 (tt0) cc_final: 0.7492 (tt0) REVERT: B 170 LYS cc_start: 0.7443 (pttp) cc_final: 0.6881 (ptpp) REVERT: B 194 GLN cc_start: 0.7314 (tt0) cc_final: 0.6929 (tt0) REVERT: B 202 LYS cc_start: 0.7880 (ttmm) cc_final: 0.7470 (ttmm) REVERT: B 240 THR cc_start: 0.7729 (p) cc_final: 0.6362 (m) REVERT: B 254 SER cc_start: 0.7906 (t) cc_final: 0.7102 (t) REVERT: B 257 LYS cc_start: 0.7527 (mtmm) cc_final: 0.7097 (ptpp) REVERT: B 266 ARG cc_start: 0.7389 (mtt90) cc_final: 0.7009 (mtp85) REVERT: B 278 LYS cc_start: 0.7754 (mttt) cc_final: 0.7531 (mttt) REVERT: B 304 ASN cc_start: 0.8026 (m-40) cc_final: 0.7735 (m-40) REVERT: B 316 ARG cc_start: 0.8343 (mtm-85) cc_final: 0.8112 (mtm-85) REVERT: B 339 GLU cc_start: 0.6787 (mt-10) cc_final: 0.6331 (mt-10) REVERT: B 344 GLU cc_start: 0.5844 (tt0) cc_final: 0.5591 (tt0) REVERT: B 373 THR cc_start: 0.6939 (p) cc_final: 0.6606 (t) REVERT: B 377 LEU cc_start: 0.7770 (OUTLIER) cc_final: 0.7377 (mt) REVERT: B 379 GLU cc_start: 0.7767 (tp30) cc_final: 0.7395 (tp30) REVERT: B 386 ASP cc_start: 0.6811 (m-30) cc_final: 0.6048 (m-30) REVERT: B 409 MET cc_start: 0.7320 (mmt) cc_final: 0.7062 (mmm) REVERT: B 418 GLU cc_start: 0.5740 (mm-30) cc_final: 0.5523 (mm-30) REVERT: B 427 SER cc_start: 0.8538 (m) cc_final: 0.8200 (p) REVERT: B 492 LYS cc_start: 0.7629 (tttt) cc_final: 0.7340 (tttt) REVERT: B 499 SER cc_start: 0.8775 (t) cc_final: 0.8409 (p) REVERT: D 44 MET cc_start: 0.6379 (mmm) cc_final: 0.6105 (mmm) REVERT: D 58 SER cc_start: 0.6550 (t) cc_final: 0.5714 (t) REVERT: D 91 ASP cc_start: 0.6613 (t0) cc_final: 0.6395 (t0) REVERT: D 98 ILE cc_start: 0.7502 (tt) cc_final: 0.7271 (pt) REVERT: D 113 LYS cc_start: 0.8048 (tppt) cc_final: 0.7691 (tppt) REVERT: D 130 ARG cc_start: 0.7875 (tpt170) cc_final: 0.7632 (tpt170) REVERT: D 161 LYS cc_start: 0.7455 (OUTLIER) cc_final: 0.6798 (ptpp) REVERT: D 192 ASN cc_start: 0.6942 (t0) cc_final: 0.6611 (t0) REVERT: D 213 VAL cc_start: 0.7261 (p) cc_final: 0.6780 (m) REVERT: D 258 ARG cc_start: 0.8044 (ptp90) cc_final: 0.7637 (mtm-85) REVERT: D 266 GLU cc_start: 0.7598 (mm-30) cc_final: 0.7236 (mm-30) REVERT: D 277 LYS cc_start: 0.7167 (mtmt) cc_final: 0.6884 (mttt) REVERT: D 290 LYS cc_start: 0.6587 (mttp) cc_final: 0.6299 (mttp) REVERT: D 320 GLU cc_start: 0.7070 (mt-10) cc_final: 0.6714 (mt-10) REVERT: D 331 LYS cc_start: 0.7702 (mttt) cc_final: 0.7447 (mttt) REVERT: D 335 ASP cc_start: 0.7195 (t0) cc_final: 0.6939 (t0) REVERT: D 350 VAL cc_start: 0.8675 (t) cc_final: 0.7991 (p) REVERT: D 384 ASN cc_start: 0.7744 (m-40) cc_final: 0.7539 (m-40) REVERT: D 422 SER cc_start: 0.8003 (m) cc_final: 0.7625 (t) REVERT: D 427 LYS cc_start: 0.7906 (tttt) cc_final: 0.7585 (tttt) REVERT: D 461 ASN cc_start: 0.7168 (t0) cc_final: 0.6910 (t0) REVERT: D 464 LYS cc_start: 0.8045 (mttt) cc_final: 0.7692 (mttt) REVERT: D 472 LYS cc_start: 0.7986 (mmtt) cc_final: 0.7600 (mmtt) REVERT: D 478 LEU cc_start: 0.8408 (mp) cc_final: 0.7894 (tt) REVERT: E 39 LYS cc_start: 0.7393 (mttm) cc_final: 0.7114 (ptmm) REVERT: E 48 LYS cc_start: 0.7583 (mmtt) cc_final: 0.7299 (mmtt) REVERT: E 83 ILE cc_start: 0.8646 (mt) cc_final: 0.8307 (tt) REVERT: E 85 ASN cc_start: 0.7323 (p0) cc_final: 0.6516 (p0) REVERT: E 109 LYS cc_start: 0.7669 (ttmm) cc_final: 0.7468 (ttmm) REVERT: E 117 ASP cc_start: 0.7058 (t0) cc_final: 0.6814 (t0) REVERT: E 132 GLN cc_start: 0.8020 (mm-40) cc_final: 0.7703 (mp10) REVERT: E 134 LEU cc_start: 0.7527 (tt) cc_final: 0.7267 (tt) REVERT: E 145 LYS cc_start: 0.6512 (mtmt) cc_final: 0.6252 (tttt) REVERT: E 152 GLU cc_start: 0.6336 (mm-30) cc_final: 0.6113 (mm-30) REVERT: E 224 ILE cc_start: 0.6887 (mt) cc_final: 0.6552 (pt) REVERT: E 225 LYS cc_start: 0.4549 (mppt) cc_final: 0.3984 (mppt) REVERT: E 256 LYS cc_start: 0.7498 (mttt) cc_final: 0.7285 (mttt) REVERT: E 283 THR cc_start: 0.6569 (p) cc_final: 0.5466 (m) REVERT: E 286 LYS cc_start: 0.6878 (mtmt) cc_final: 0.6568 (mtmt) REVERT: E 294 GLU cc_start: 0.7713 (mt-10) cc_final: 0.7473 (mt-10) REVERT: E 307 LYS cc_start: 0.7656 (ttmm) cc_final: 0.7100 (ttmm) REVERT: E 308 GLU cc_start: 0.7352 (tt0) cc_final: 0.6841 (tt0) REVERT: E 311 ASP cc_start: 0.7208 (m-30) cc_final: 0.6817 (m-30) REVERT: E 314 LYS cc_start: 0.8062 (tppp) cc_final: 0.7736 (tppp) REVERT: E 319 ASP cc_start: 0.6620 (m-30) cc_final: 0.6364 (m-30) REVERT: E 330 GLU cc_start: 0.7704 (mt-10) cc_final: 0.7215 (mt-10) REVERT: E 350 GLU cc_start: 0.7272 (mm-30) cc_final: 0.7049 (mm-30) REVERT: E 362 ILE cc_start: 0.8429 (mt) cc_final: 0.7998 (mt) REVERT: E 402 LYS cc_start: 0.7779 (mtmt) cc_final: 0.7501 (mtmt) REVERT: E 426 SER cc_start: 0.8022 (t) cc_final: 0.7597 (p) REVERT: E 465 ASP cc_start: 0.7079 (m-30) cc_final: 0.6755 (m-30) REVERT: E 466 GLN cc_start: 0.7740 (tt0) cc_final: 0.7422 (tt0) REVERT: E 470 ARG cc_start: 0.7564 (mtt-85) cc_final: 0.7330 (tpp80) REVERT: E 521 ASP cc_start: 0.8046 (t70) cc_final: 0.7787 (t70) REVERT: E 523 LYS cc_start: 0.8208 (mttt) cc_final: 0.7556 (mttt) REVERT: E 546 ARG cc_start: 0.8575 (ttp80) cc_final: 0.7941 (ttp80) REVERT: E 548 ILE cc_start: 0.8215 (mm) cc_final: 0.7914 (mt) REVERT: E 553 ASN cc_start: 0.8146 (m110) cc_final: 0.7935 (m-40) REVERT: G 47 MET cc_start: 0.6449 (mtm) cc_final: 0.6228 (mtm) REVERT: G 56 VAL cc_start: 0.8563 (t) cc_final: 0.8045 (m) REVERT: G 62 HIS cc_start: 0.8043 (t70) cc_final: 0.7603 (t70) REVERT: G 67 GLU cc_start: 0.6902 (mm-30) cc_final: 0.6678 (mm-30) REVERT: G 80 GLU cc_start: 0.7029 (mm-30) cc_final: 0.6552 (mm-30) REVERT: G 86 ASP cc_start: 0.7041 (t0) cc_final: 0.6542 (t0) REVERT: G 87 GLU cc_start: 0.6439 (mp0) cc_final: 0.5972 (mp0) REVERT: G 98 ILE cc_start: 0.8566 (tt) cc_final: 0.8285 (tp) REVERT: G 104 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7944 (mt) REVERT: G 114 LYS cc_start: 0.8434 (ptpt) cc_final: 0.7941 (ptpp) REVERT: G 153 LYS cc_start: 0.7528 (mttt) cc_final: 0.6325 (mttt) REVERT: G 164 VAL cc_start: 0.5644 (m) cc_final: 0.4492 (t) REVERT: G 221 LYS cc_start: 0.7065 (tptm) cc_final: 0.6779 (tptm) REVERT: G 224 LEU cc_start: 0.8208 (tp) cc_final: 0.7977 (tt) REVERT: G 226 ASN cc_start: 0.6812 (t0) cc_final: 0.6587 (t0) REVERT: G 251 GLU cc_start: 0.7329 (OUTLIER) cc_final: 0.6955 (pt0) REVERT: G 253 LYS cc_start: 0.7964 (OUTLIER) cc_final: 0.7373 (mptp) REVERT: G 256 GLU cc_start: 0.6894 (OUTLIER) cc_final: 0.4595 (pt0) REVERT: G 261 ILE cc_start: 0.8671 (OUTLIER) cc_final: 0.8272 (tp) REVERT: G 262 GLU cc_start: 0.7613 (mt-10) cc_final: 0.7334 (mt-10) REVERT: G 279 GLN cc_start: 0.7748 (mm110) cc_final: 0.6735 (mm110) REVERT: G 280 VAL cc_start: 0.8098 (m) cc_final: 0.6659 (m) REVERT: G 282 LEU cc_start: 0.7830 (tp) cc_final: 0.7573 (tp) REVERT: G 297 THR cc_start: 0.7946 (p) cc_final: 0.7704 (p) REVERT: G 308 TYR cc_start: 0.6533 (OUTLIER) cc_final: 0.5462 (p90) REVERT: G 319 ARG cc_start: 0.7767 (ptp90) cc_final: 0.7470 (ptp-110) REVERT: G 321 LYS cc_start: 0.6642 (mtpt) cc_final: 0.6302 (mtpt) REVERT: G 435 LYS cc_start: 0.6659 (mmmm) cc_final: 0.6253 (mmmm) REVERT: G 445 SER cc_start: 0.7704 (m) cc_final: 0.7436 (p) REVERT: G 447 ASP cc_start: 0.7308 (p0) cc_final: 0.7097 (p0) REVERT: G 493 GLN cc_start: 0.6523 (mp10) cc_final: 0.6033 (mp10) REVERT: G 503 GLN cc_start: 0.6877 (tm-30) cc_final: 0.6571 (tm-30) REVERT: G 530 GLN cc_start: 0.7419 (tt0) cc_final: 0.7146 (tt0) REVERT: G 565 ILE cc_start: 0.8011 (mp) cc_final: 0.7631 (mm) REVERT: G 570 VAL cc_start: 0.8553 (t) cc_final: 0.8317 (p) REVERT: H 50 ASP cc_start: 0.7473 (m-30) cc_final: 0.7210 (m-30) REVERT: H 72 LEU cc_start: 0.8554 (mm) cc_final: 0.8232 (mt) REVERT: H 81 LYS cc_start: 0.8097 (mtmt) cc_final: 0.7777 (mtmt) REVERT: H 107 GLU cc_start: 0.7315 (tp30) cc_final: 0.6556 (tp30) REVERT: H 111 GLU cc_start: 0.7900 (mp0) cc_final: 0.7434 (mp0) REVERT: H 122 SER cc_start: 0.8437 (m) cc_final: 0.7430 (p) REVERT: H 138 GLU cc_start: 0.6797 (mt-10) cc_final: 0.6596 (mt-10) REVERT: H 142 GLU cc_start: 0.7087 (mm-30) cc_final: 0.6838 (mm-30) REVERT: H 262 GLU cc_start: 0.7278 (tt0) cc_final: 0.7028 (tt0) REVERT: H 280 GLU cc_start: 0.7614 (tp30) cc_final: 0.7284 (tp30) REVERT: H 281 LYS cc_start: 0.8513 (ttmm) cc_final: 0.8227 (ttmt) REVERT: H 305 GLN cc_start: 0.7245 (tp40) cc_final: 0.6758 (tp40) REVERT: H 324 ASN cc_start: 0.7547 (m-40) cc_final: 0.7251 (t0) REVERT: H 335 GLN cc_start: 0.6944 (mp10) cc_final: 0.6634 (mm110) REVERT: H 356 GLN cc_start: 0.7426 (tp40) cc_final: 0.6647 (tp-100) REVERT: H 372 LYS cc_start: 0.7631 (mmmt) cc_final: 0.7036 (mmtt) REVERT: H 407 LYS cc_start: 0.8395 (mptt) cc_final: 0.8082 (mmtm) REVERT: H 429 LYS cc_start: 0.7769 (ttpt) cc_final: 0.7495 (ttpt) REVERT: H 444 LYS cc_start: 0.8178 (pttp) cc_final: 0.7815 (pttp) REVERT: H 449 ILE cc_start: 0.8058 (mm) cc_final: 0.7752 (mt) REVERT: H 466 ASN cc_start: 0.8276 (m-40) cc_final: 0.8065 (m-40) REVERT: H 498 GLU cc_start: 0.7324 (tt0) cc_final: 0.7011 (tt0) REVERT: Q 37 GLU cc_start: 0.7184 (tp30) cc_final: 0.6712 (tp30) REVERT: Q 64 ILE cc_start: 0.8423 (mm) cc_final: 0.8181 (tt) REVERT: Q 90 GLU cc_start: 0.6928 (tp30) cc_final: 0.6687 (tp30) REVERT: Q 92 GLN cc_start: 0.8506 (tp40) cc_final: 0.7873 (mm-40) REVERT: Q 129 GLN cc_start: 0.7827 (mt0) cc_final: 0.7550 (mt0) REVERT: Q 133 MET cc_start: 0.7207 (mtp) cc_final: 0.6958 (mtp) REVERT: Q 180 GLU cc_start: 0.7868 (mm-30) cc_final: 0.7548 (mm-30) REVERT: Q 184 GLU cc_start: 0.6638 (tp30) cc_final: 0.6436 (tp30) REVERT: Q 188 HIS cc_start: 0.8279 (m170) cc_final: 0.7732 (m170) REVERT: Q 254 LEU cc_start: 0.7740 (mt) cc_final: 0.7497 (mm) REVERT: Q 260 GLU cc_start: 0.6141 (pt0) cc_final: 0.5766 (pt0) REVERT: Q 262 LYS cc_start: 0.7152 (tppt) cc_final: 0.6828 (tppt) REVERT: Q 278 LYS cc_start: 0.8466 (mttt) cc_final: 0.8136 (mttt) REVERT: Q 281 GLU cc_start: 0.8140 (mt-10) cc_final: 0.7789 (mt-10) REVERT: Q 288 MET cc_start: 0.7945 (mmt) cc_final: 0.7415 (mmt) REVERT: Q 298 CYS cc_start: 0.7814 (p) cc_final: 0.7613 (p) REVERT: Q 327 PHE cc_start: 0.7293 (m-80) cc_final: 0.6963 (m-80) REVERT: Q 359 LYS cc_start: 0.7315 (mmmt) cc_final: 0.6597 (mmmt) REVERT: Q 370 VAL cc_start: 0.7496 (t) cc_final: 0.7003 (m) REVERT: Q 373 GLN cc_start: 0.6800 (mm110) cc_final: 0.6462 (mm-40) REVERT: Q 391 GLN cc_start: 0.8190 (tp-100) cc_final: 0.7803 (tp40) REVERT: Q 427 GLU cc_start: 0.7121 (mp0) cc_final: 0.6572 (mp0) REVERT: Q 428 ILE cc_start: 0.8409 (tp) cc_final: 0.8129 (tp) REVERT: Q 429 GLU cc_start: 0.8060 (tp30) cc_final: 0.7423 (tp30) REVERT: Q 465 GLU cc_start: 0.7176 (tm-30) cc_final: 0.6639 (tm-30) REVERT: Q 477 ASN cc_start: 0.8403 (t0) cc_final: 0.7968 (t0) REVERT: Q 511 ASP cc_start: 0.7452 (m-30) cc_final: 0.5907 (m-30) REVERT: T 15 GLN cc_start: 0.8085 (mm110) cc_final: 0.7824 (mm-40) REVERT: T 21 TRP cc_start: 0.8166 (m100) cc_final: 0.7894 (m100) REVERT: T 33 ASN cc_start: 0.7681 (m-40) cc_final: 0.7396 (m-40) REVERT: T 35 THR cc_start: 0.8357 (m) cc_final: 0.7545 (p) REVERT: T 46 ARG cc_start: 0.8426 (mmm-85) cc_final: 0.8139 (mmm-85) REVERT: T 91 ILE cc_start: 0.7791 (mm) cc_final: 0.7556 (mm) REVERT: T 99 ASN cc_start: 0.8572 (t0) cc_final: 0.8260 (t0) REVERT: T 101 TRP cc_start: 0.8029 (t60) cc_final: 0.7741 (t60) REVERT: T 134 GLN cc_start: 0.7498 (mt0) cc_final: 0.7045 (mt0) REVERT: T 154 LYS cc_start: 0.8004 (mmtt) cc_final: 0.7523 (mmmt) REVERT: T 156 ARG cc_start: 0.7838 (tpp-160) cc_final: 0.7538 (tpp-160) REVERT: T 161 ASP cc_start: 0.6830 (p0) cc_final: 0.6629 (p0) REVERT: T 194 GLU cc_start: 0.6879 (mm-30) cc_final: 0.6143 (mm-30) REVERT: T 198 GLU cc_start: 0.7147 (pt0) cc_final: 0.6882 (pt0) REVERT: T 217 LEU cc_start: 0.8086 (OUTLIER) cc_final: 0.7824 (tm) REVERT: T 224 ASP cc_start: 0.7492 (m-30) cc_final: 0.7248 (m-30) REVERT: T 227 ASN cc_start: 0.7934 (t0) cc_final: 0.7653 (t0) REVERT: T 250 LEU cc_start: 0.7699 (mp) cc_final: 0.7420 (mt) REVERT: T 253 LEU cc_start: 0.8720 (mt) cc_final: 0.8430 (mp) REVERT: T 288 GLU cc_start: 0.7817 (tp30) cc_final: 0.7506 (tp30) REVERT: T 309 ARG cc_start: 0.7702 (tpp80) cc_final: 0.7348 (ttt-90) REVERT: T 327 GLU cc_start: 0.7387 (mt-10) cc_final: 0.6873 (mt-10) REVERT: T 368 ILE cc_start: 0.8209 (mp) cc_final: 0.8001 (mt) REVERT: T 377 LEU cc_start: 0.8564 (tp) cc_final: 0.8301 (tp) REVERT: T 384 GLN cc_start: 0.7545 (mp10) cc_final: 0.6919 (mp10) REVERT: T 389 PHE cc_start: 0.6429 (m-80) cc_final: 0.5882 (m-80) REVERT: T 404 ASP cc_start: 0.7439 (m-30) cc_final: 0.7078 (m-30) REVERT: T 405 GLU cc_start: 0.7392 (tp30) cc_final: 0.7021 (tp30) REVERT: T 407 GLU cc_start: 0.6894 (mt-10) cc_final: 0.6133 (mt-10) REVERT: T 416 ASN cc_start: 0.7616 (m-40) cc_final: 0.7274 (m-40) REVERT: Z 9 LYS cc_start: 0.6651 (pptt) cc_final: 0.6365 (pptt) REVERT: Z 20 LYS cc_start: 0.7821 (mmtt) cc_final: 0.7118 (ttmt) REVERT: Z 24 THR cc_start: 0.7677 (m) cc_final: 0.7424 (m) REVERT: Z 48 ASP cc_start: 0.7883 (m-30) cc_final: 0.7676 (m-30) REVERT: Z 83 GLN cc_start: 0.8547 (tm-30) cc_final: 0.8067 (tm-30) REVERT: Z 123 GLU cc_start: 0.6835 (mm-30) cc_final: 0.6575 (mm-30) REVERT: Z 148 GLU cc_start: 0.7292 (tp30) cc_final: 0.6493 (tp30) REVERT: Z 152 GLN cc_start: 0.7842 (mt0) cc_final: 0.7461 (mt0) REVERT: Z 168 GLU cc_start: 0.6509 (mm-30) cc_final: 0.6252 (mm-30) REVERT: Z 206 ASP cc_start: 0.6590 (m-30) cc_final: 0.6262 (m-30) REVERT: Z 210 ILE cc_start: 0.7923 (mt) cc_final: 0.7499 (mm) REVERT: Z 268 LYS cc_start: 0.8431 (ttmm) cc_final: 0.8162 (ttmm) REVERT: Z 273 LYS cc_start: 0.8301 (mttm) cc_final: 0.8059 (mttp) REVERT: Z 281 LYS cc_start: 0.6828 (tptm) cc_final: 0.6516 (tttm) REVERT: Z 302 ASP cc_start: 0.7222 (t70) cc_final: 0.6639 (t70) REVERT: Z 304 MET cc_start: 0.7576 (tpt) cc_final: 0.6918 (tpt) REVERT: Z 362 GLU cc_start: 0.6534 (mt-10) cc_final: 0.6303 (mt-10) REVERT: Z 449 GLU cc_start: 0.7509 (tt0) cc_final: 0.7224 (tt0) REVERT: Z 452 LEU cc_start: 0.8216 (mm) cc_final: 0.7544 (mm) REVERT: Z 464 PHE cc_start: 0.5258 (m-10) cc_final: 0.5003 (m-10) REVERT: Z 502 THR cc_start: 0.7651 (p) cc_final: 0.7052 (m) REVERT: Z 507 TRP cc_start: 0.8141 (m100) cc_final: 0.7723 (m-90) REVERT: a 25 ILE cc_start: 0.6545 (tp) cc_final: 0.6268 (tp) REVERT: a 30 VAL cc_start: 0.7807 (t) cc_final: 0.7534 (m) REVERT: a 89 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.7843 (tm-30) REVERT: a 161 LYS cc_start: 0.7974 (mttp) cc_final: 0.7767 (mmtp) REVERT: a 174 ASP cc_start: 0.7113 (m-30) cc_final: 0.6847 (m-30) REVERT: a 222 TYR cc_start: 0.7458 (t80) cc_final: 0.7109 (t80) REVERT: a 224 LEU cc_start: 0.8517 (tp) cc_final: 0.8183 (tt) REVERT: a 226 CYS cc_start: 0.6958 (t) cc_final: 0.6671 (m) REVERT: a 236 ARG cc_start: 0.6788 (ttt-90) cc_final: 0.6387 (ttt-90) REVERT: a 248 ASP cc_start: 0.6881 (m-30) cc_final: 0.6663 (m-30) REVERT: a 261 GLN cc_start: 0.7647 (mt0) cc_final: 0.7314 (mt0) REVERT: a 262 ILE cc_start: 0.8761 (OUTLIER) cc_final: 0.8140 (pt) REVERT: a 273 ILE cc_start: 0.7575 (pt) cc_final: 0.7218 (pt) REVERT: a 275 LYS cc_start: 0.6952 (mmmm) cc_final: 0.6629 (mmmm) REVERT: a 283 GLU cc_start: 0.7082 (mt-10) cc_final: 0.6850 (mt-10) REVERT: a 286 LYS cc_start: 0.7168 (tttm) cc_final: 0.6837 (tttm) REVERT: a 304 ASP cc_start: 0.6586 (m-30) cc_final: 0.6348 (m-30) REVERT: a 306 CYS cc_start: 0.7243 (m) cc_final: 0.6718 (m) REVERT: a 309 GLU cc_start: 0.6706 (mm-30) cc_final: 0.6499 (mm-30) REVERT: a 351 GLU cc_start: 0.6862 (tt0) cc_final: 0.6587 (tt0) REVERT: a 360 GLU cc_start: 0.7457 (tt0) cc_final: 0.6677 (tt0) REVERT: a 362 VAL cc_start: 0.8110 (t) cc_final: 0.7498 (m) REVERT: a 372 ILE cc_start: 0.8342 (mt) cc_final: 0.8073 (mm) REVERT: a 382 SER cc_start: 0.8175 (p) cc_final: 0.7950 (m) REVERT: a 399 GLU cc_start: 0.6875 (tt0) cc_final: 0.6673 (tt0) REVERT: a 444 GLU cc_start: 0.7600 (mt-10) cc_final: 0.7353 (mt-10) REVERT: a 445 GLN cc_start: 0.7316 (tt0) cc_final: 0.6972 (tt0) REVERT: a 522 ILE cc_start: 0.8034 (tt) cc_final: 0.7701 (tp) REVERT: a 532 LEU cc_start: 0.8155 (tt) cc_final: 0.7945 (tt) REVERT: b 31 ASP cc_start: 0.7206 (m-30) cc_final: 0.6878 (m-30) REVERT: b 32 LEU cc_start: 0.8266 (mt) cc_final: 0.8024 (mt) REVERT: b 59 ASP cc_start: 0.6027 (m-30) cc_final: 0.5751 (m-30) REVERT: b 105 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7333 (mm-30) REVERT: b 122 GLU cc_start: 0.7582 (mt-10) cc_final: 0.7094 (mt-10) REVERT: b 128 SER cc_start: 0.8471 (t) cc_final: 0.8246 (t) REVERT: b 133 ASP cc_start: 0.7176 (m-30) cc_final: 0.6766 (m-30) REVERT: b 150 ARG cc_start: 0.7415 (tpt-90) cc_final: 0.7022 (tpt170) REVERT: b 194 GLN cc_start: 0.6711 (tt0) cc_final: 0.6473 (tt0) REVERT: b 205 ASP cc_start: 0.7632 (m-30) cc_final: 0.7359 (m-30) REVERT: b 242 LYS cc_start: 0.7896 (mtpt) cc_final: 0.7449 (mmmt) REVERT: b 246 PHE cc_start: 0.7935 (m-80) cc_final: 0.7596 (m-80) REVERT: b 249 LYS cc_start: 0.7153 (mmmt) cc_final: 0.6856 (mmmm) REVERT: b 270 LYS cc_start: 0.8211 (tptp) cc_final: 0.8010 (tptp) REVERT: b 275 LYS cc_start: 0.8163 (ttmt) cc_final: 0.7943 (ttmm) REVERT: b 291 TYR cc_start: 0.6888 (m-80) cc_final: 0.6524 (m-80) REVERT: b 303 ILE cc_start: 0.7946 (mt) cc_final: 0.7713 (mt) REVERT: b 304 ASN cc_start: 0.7633 (m-40) cc_final: 0.7425 (m-40) REVERT: b 312 GLU cc_start: 0.7559 (pt0) cc_final: 0.7238 (pt0) REVERT: b 315 GLU cc_start: 0.7353 (tp30) cc_final: 0.6762 (tp30) REVERT: b 319 LEU cc_start: 0.8131 (mt) cc_final: 0.7545 (mt) REVERT: b 345 GLU cc_start: 0.6250 (pt0) cc_final: 0.5987 (pt0) REVERT: b 363 GLU cc_start: 0.6998 (mt-10) cc_final: 0.6777 (mt-10) REVERT: b 381 GLU cc_start: 0.7039 (tt0) cc_final: 0.6548 (tt0) REVERT: b 413 LYS cc_start: 0.7942 (tttm) cc_final: 0.7693 (tttm) REVERT: b 443 ILE cc_start: 0.7843 (mt) cc_final: 0.7484 (mm) REVERT: b 446 ASP cc_start: 0.7408 (m-30) cc_final: 0.7139 (m-30) REVERT: b 495 ARG cc_start: 0.7258 (ttt90) cc_final: 0.6684 (ttm170) REVERT: b 514 ILE cc_start: 0.7255 (mm) cc_final: 0.6846 (mm) REVERT: d 44 MET cc_start: 0.7898 (mmm) cc_final: 0.7051 (mmm) REVERT: d 66 LYS cc_start: 0.8025 (mtpt) cc_final: 0.7387 (mtmm) REVERT: d 193 ASP cc_start: 0.6936 (m-30) cc_final: 0.6018 (t0) REVERT: d 206 ASP cc_start: 0.7014 (m-30) cc_final: 0.6807 (m-30) REVERT: d 231 LYS cc_start: 0.7616 (mmtt) cc_final: 0.7363 (mmtt) REVERT: d 234 ILE cc_start: 0.7922 (mp) cc_final: 0.7384 (mp) REVERT: d 245 LYS cc_start: 0.6802 (ptmm) cc_final: 0.6163 (pttp) REVERT: d 251 ASN cc_start: 0.4984 (m-40) cc_final: 0.4523 (m-40) REVERT: d 306 SER cc_start: 0.7393 (t) cc_final: 0.7029 (p) REVERT: d 311 MET cc_start: 0.6350 (ptm) cc_final: 0.6085 (ptp) REVERT: d 331 LYS cc_start: 0.8066 (mmmt) cc_final: 0.7523 (mmmt) REVERT: d 335 ASP cc_start: 0.7158 (t0) cc_final: 0.6642 (t70) REVERT: d 389 GLU cc_start: 0.7204 (tp30) cc_final: 0.6565 (tp30) REVERT: d 403 CYS cc_start: 0.8359 (m) cc_final: 0.8154 (m) REVERT: d 418 GLU cc_start: 0.7295 (mp0) cc_final: 0.6830 (mp0) REVERT: d 425 LEU cc_start: 0.7981 (mt) cc_final: 0.7719 (mt) REVERT: d 428 GLU cc_start: 0.7277 (mt-10) cc_final: 0.6294 (mt-10) REVERT: d 448 GLU cc_start: 0.7465 (mt-10) cc_final: 0.7187 (mt-10) REVERT: d 472 LYS cc_start: 0.6473 (mtpt) cc_final: 0.6260 (mtpt) REVERT: d 486 ARG cc_start: 0.7747 (ptp-110) cc_final: 0.7490 (ptp-170) REVERT: d 513 GLU cc_start: 0.7447 (mm-30) cc_final: 0.7083 (mm-30) REVERT: d 516 LYS cc_start: 0.8808 (tttp) cc_final: 0.8574 (tttm) REVERT: e 68 ARG cc_start: 0.7495 (mmm160) cc_final: 0.7259 (mmt180) REVERT: e 96 LEU cc_start: 0.8351 (mp) cc_final: 0.8099 (mt) REVERT: e 108 SER cc_start: 0.8347 (OUTLIER) cc_final: 0.8071 (m) REVERT: e 151 ASP cc_start: 0.7802 (OUTLIER) cc_final: 0.7589 (t0) REVERT: e 172 ASN cc_start: 0.7982 (p0) cc_final: 0.7470 (p0) REVERT: e 185 LYS cc_start: 0.8003 (mttt) cc_final: 0.7613 (mttt) REVERT: e 191 LYS cc_start: 0.7967 (mmtm) cc_final: 0.7763 (mmtm) REVERT: e 202 GLU cc_start: 0.7542 (mm-30) cc_final: 0.7231 (mm-30) REVERT: e 206 GLU cc_start: 0.7236 (mm-30) cc_final: 0.6640 (mm-30) REVERT: e 241 ASN cc_start: 0.7381 (m110) cc_final: 0.7176 (m110) REVERT: e 254 MET cc_start: 0.7499 (mtt) cc_final: 0.7209 (mtp) REVERT: e 294 GLU cc_start: 0.6979 (tt0) cc_final: 0.6702 (tt0) REVERT: e 319 ASP cc_start: 0.7329 (t70) cc_final: 0.6641 (t0) REVERT: e 345 TRP cc_start: 0.8364 (m100) cc_final: 0.8065 (m100) REVERT: e 358 THR cc_start: 0.6877 (p) cc_final: 0.6599 (t) REVERT: e 379 ARG cc_start: 0.7378 (ptm-80) cc_final: 0.6130 (ptm-80) REVERT: e 396 GLU cc_start: 0.6469 (mt-10) cc_final: 0.5753 (mt-10) REVERT: e 457 GLU cc_start: 0.7711 (mm-30) cc_final: 0.7332 (mm-30) REVERT: e 467 TYR cc_start: 0.8466 (m-80) cc_final: 0.7845 (m-80) REVERT: e 489 LEU cc_start: 0.7793 (mp) cc_final: 0.7572 (mp) REVERT: e 509 ASN cc_start: 0.7397 (p0) cc_final: 0.6360 (p0) REVERT: e 521 ASP cc_start: 0.7870 (t0) cc_final: 0.7600 (t0) REVERT: e 523 LYS cc_start: 0.8170 (mmpt) cc_final: 0.7514 (mmpt) REVERT: e 535 LYS cc_start: 0.8106 (ttpt) cc_final: 0.7873 (mtpp) REVERT: e 548 ILE cc_start: 0.7671 (mm) cc_final: 0.7419 (mm) REVERT: g 29 LYS cc_start: 0.7738 (tptm) cc_final: 0.7427 (mmmt) REVERT: g 33 ASP cc_start: 0.6881 (m-30) cc_final: 0.6397 (m-30) REVERT: g 48 LEU cc_start: 0.8428 (mt) cc_final: 0.8205 (mm) REVERT: g 62 HIS cc_start: 0.7614 (t70) cc_final: 0.7390 (t70) REVERT: g 86 ASP cc_start: 0.7628 (t70) cc_final: 0.7314 (t0) REVERT: g 130 THR cc_start: 0.7281 (m) cc_final: 0.6660 (p) REVERT: g 147 ASN cc_start: 0.8607 (t0) cc_final: 0.8356 (t0) REVERT: g 152 LYS cc_start: 0.8034 (mttt) cc_final: 0.7532 (mmmm) REVERT: g 173 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7450 (mt-10) REVERT: g 208 LYS cc_start: 0.7787 (mtmm) cc_final: 0.6641 (mtmm) REVERT: g 213 ASP cc_start: 0.6563 (t0) cc_final: 0.6303 (t0) REVERT: g 221 LYS cc_start: 0.7818 (mtmm) cc_final: 0.7217 (mtmm) REVERT: g 262 GLU cc_start: 0.7493 (mt-10) cc_final: 0.7105 (mt-10) REVERT: g 264 GLU cc_start: 0.7820 (tt0) cc_final: 0.7413 (tt0) REVERT: g 282 LEU cc_start: 0.7222 (tp) cc_final: 0.6960 (tp) REVERT: g 285 GLU cc_start: 0.7369 (mm-30) cc_final: 0.7071 (mm-30) REVERT: g 299 LYS cc_start: 0.8437 (mmtp) cc_final: 0.8214 (mmtp) REVERT: g 303 ASP cc_start: 0.6170 (m-30) cc_final: 0.5937 (m-30) REVERT: g 490 LYS cc_start: 0.7589 (OUTLIER) cc_final: 0.7112 (ttmm) REVERT: g 507 ASP cc_start: 0.6828 (m-30) cc_final: 0.6482 (m-30) REVERT: g 510 GLU cc_start: 0.6953 (OUTLIER) cc_final: 0.6265 (tm-30) REVERT: g 541 THR cc_start: 0.8238 (t) cc_final: 0.7456 (p) REVERT: g 572 THR cc_start: 0.7433 (m) cc_final: 0.7069 (p) REVERT: h 23 LYS cc_start: 0.8174 (mtmm) cc_final: 0.7808 (mtmm) REVERT: h 50 ASP cc_start: 0.6988 (m-30) cc_final: 0.6783 (m-30) REVERT: h 59 LYS cc_start: 0.8088 (mmmm) cc_final: 0.7812 (mmmm) REVERT: h 87 SER cc_start: 0.7575 (t) cc_final: 0.7071 (p) REVERT: h 93 GLU cc_start: 0.6949 (tt0) cc_final: 0.6518 (tt0) REVERT: h 96 ASP cc_start: 0.6822 (t70) cc_final: 0.6611 (t70) REVERT: h 107 GLU cc_start: 0.7232 (tp30) cc_final: 0.6785 (tp30) REVERT: h 127 LYS cc_start: 0.7893 (tttm) cc_final: 0.7405 (ttmm) REVERT: h 143 LEU cc_start: 0.7524 (mt) cc_final: 0.7227 (mt) REVERT: h 197 LYS cc_start: 0.7344 (mtpt) cc_final: 0.6994 (mtpt) REVERT: h 234 LYS cc_start: 0.7303 (mttt) cc_final: 0.6945 (mmtp) REVERT: h 235 LYS cc_start: 0.7790 (tmtt) cc_final: 0.7386 (tmtt) REVERT: h 240 LYS cc_start: 0.7344 (mmmm) cc_final: 0.7105 (mmmt) REVERT: h 249 GLU cc_start: 0.6293 (pt0) cc_final: 0.5501 (pt0) REVERT: h 251 LYS cc_start: 0.8028 (ttmt) cc_final: 0.7581 (mtmm) REVERT: h 277 LEU cc_start: 0.8317 (mt) cc_final: 0.8033 (mt) REVERT: h 280 GLU cc_start: 0.7654 (mt-10) cc_final: 0.7372 (mt-10) REVERT: h 284 GLN cc_start: 0.7590 (mt0) cc_final: 0.7353 (mt0) REVERT: h 302 LEU cc_start: 0.8050 (mt) cc_final: 0.7810 (tp) REVERT: h 372 LYS cc_start: 0.8440 (mmtp) cc_final: 0.8016 (mmmm) REVERT: h 466 ASN cc_start: 0.7397 (m-40) cc_final: 0.6774 (m-40) REVERT: h 504 ILE cc_start: 0.8405 (mt) cc_final: 0.8197 (mm) REVERT: h 512 GLU cc_start: 0.7152 (tt0) cc_final: 0.6788 (tt0) REVERT: p 106 GLU cc_start: 0.7510 (mt-10) cc_final: 0.7229 (mt-10) REVERT: p 147 LYS cc_start: 0.7629 (mmtt) cc_final: 0.7217 (mmtt) REVERT: p 213 LYS cc_start: 0.8392 (mttt) cc_final: 0.7963 (mttt) REVERT: p 214 MET cc_start: 0.7524 (tpt) cc_final: 0.7133 (tpt) REVERT: p 218 GLU cc_start: 0.7587 (mt-10) cc_final: 0.7241 (mt-10) REVERT: p 236 MET cc_start: 0.7404 (mtm) cc_final: 0.7184 (mtm) REVERT: q 20 SER cc_start: 0.7701 (t) cc_final: 0.7444 (p) REVERT: q 25 ASP cc_start: 0.6976 (m-30) cc_final: 0.6599 (m-30) REVERT: q 37 GLU cc_start: 0.7015 (tp30) cc_final: 0.6382 (tp30) REVERT: q 67 ASP cc_start: 0.7481 (t0) cc_final: 0.7059 (t0) REVERT: q 96 MET cc_start: 0.7344 (mmm) cc_final: 0.6904 (mmm) REVERT: q 135 ARG cc_start: 0.6041 (ttp-170) cc_final: 0.5799 (ttp80) REVERT: q 136 LYS cc_start: 0.7774 (mmpt) cc_final: 0.7215 (mmpt) REVERT: q 164 LYS cc_start: 0.8285 (ttpp) cc_final: 0.7876 (ttpp) REVERT: q 168 SER cc_start: 0.7295 (t) cc_final: 0.6478 (p) REVERT: q 206 SER cc_start: 0.7445 (t) cc_final: 0.7146 (m) REVERT: q 209 VAL cc_start: 0.7728 (t) cc_final: 0.7515 (t) REVERT: q 262 LYS cc_start: 0.8347 (tttt) cc_final: 0.8034 (tttt) REVERT: q 274 LEU cc_start: 0.6870 (mt) cc_final: 0.6646 (mm) REVERT: q 278 LYS cc_start: 0.7048 (mppt) cc_final: 0.6770 (mppt) REVERT: q 307 GLU cc_start: 0.6571 (tp30) cc_final: 0.5972 (tp30) REVERT: q 326 LYS cc_start: 0.6974 (tmtt) cc_final: 0.6690 (tmtt) REVERT: q 372 LYS cc_start: 0.6981 (tttt) cc_final: 0.6731 (tttt) REVERT: q 387 ARG cc_start: 0.7742 (mmm-85) cc_final: 0.7533 (mmm-85) REVERT: q 408 VAL cc_start: 0.5688 (t) cc_final: 0.4507 (p) REVERT: q 461 ARG cc_start: 0.7714 (ptt-90) cc_final: 0.7466 (ttp-110) REVERT: q 500 ASP cc_start: 0.7159 (t0) cc_final: 0.6328 (p0) REVERT: q 542 ASP cc_start: 0.6526 (m-30) cc_final: 0.6295 (m-30) REVERT: z 15 ARG cc_start: 0.7412 (mtt90) cc_final: 0.6949 (mtm110) REVERT: z 100 GLU cc_start: 0.7128 (tp30) cc_final: 0.6701 (tp30) REVERT: z 108 PHE cc_start: 0.7824 (m-80) cc_final: 0.7576 (m-80) REVERT: z 123 GLU cc_start: 0.6072 (mm-30) cc_final: 0.4784 (mm-30) REVERT: z 126 ARG cc_start: 0.7926 (ttp80) cc_final: 0.6646 (ttp80) REVERT: z 152 GLN cc_start: 0.7492 (pt0) cc_final: 0.7029 (pt0) REVERT: z 155 ARG cc_start: 0.7640 (ttp80) cc_final: 0.7248 (ttp80) REVERT: z 193 MET cc_start: 0.6071 (mmp) cc_final: 0.5510 (mmp) REVERT: z 195 GLU cc_start: 0.6252 (tt0) cc_final: 0.5591 (tt0) REVERT: z 213 LEU cc_start: 0.7879 (tp) cc_final: 0.7612 (tt) REVERT: z 241 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.7051 (tt0) REVERT: z 244 LYS cc_start: 0.8748 (pttt) cc_final: 0.7767 (pttt) REVERT: z 295 ILE cc_start: 0.7656 (mt) cc_final: 0.7384 (tp) REVERT: z 308 VAL cc_start: 0.8203 (t) cc_final: 0.7557 (t) REVERT: z 326 GLU cc_start: 0.7360 (tt0) cc_final: 0.6858 (tt0) REVERT: z 337 GLN cc_start: 0.6285 (mm-40) cc_final: 0.5853 (mm-40) REVERT: z 357 GLU cc_start: 0.6913 (mt-10) cc_final: 0.6692 (mt-10) REVERT: z 368 THR cc_start: 0.7226 (p) cc_final: 0.6496 (p) REVERT: z 369 GLU cc_start: 0.6908 (mm-30) cc_final: 0.6634 (mm-30) REVERT: z 385 HIS cc_start: 0.7292 (t70) cc_final: 0.6880 (t70) REVERT: z 402 VAL cc_start: 0.8334 (m) cc_final: 0.8103 (t) REVERT: z 412 ILE cc_start: 0.8079 (mm) cc_final: 0.7854 (mt) REVERT: z 452 LEU cc_start: 0.7815 (tp) cc_final: 0.7247 (tt) REVERT: z 475 ASP cc_start: 0.7196 (m-30) cc_final: 0.6874 (m-30) REVERT: z 476 GLU cc_start: 0.7237 (tp30) cc_final: 0.6234 (tp30) REVERT: z 479 ASP cc_start: 0.6775 (p0) cc_final: 0.6107 (p0) REVERT: z 500 ASP cc_start: 0.7598 (t0) cc_final: 0.7187 (t70) outliers start: 118 outliers final: 33 residues processed: 2838 average time/residue: 0.7197 time to fit residues: 3336.1849 Evaluate side-chains 2452 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 2400 time to evaluate : 6.090 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 VAL Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 299 THR Chi-restraints excluded: chain A residue 495 ARG Chi-restraints excluded: chain A residue 502 LEU Chi-restraints excluded: chain B residue 237 THR Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain D residue 161 LYS Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 463 ILE Chi-restraints excluded: chain E residue 334 LEU Chi-restraints excluded: chain E residue 522 MET Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 251 GLU Chi-restraints excluded: chain G residue 253 LYS Chi-restraints excluded: chain G residue 256 GLU Chi-restraints excluded: chain G residue 261 ILE Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 306 GLN Chi-restraints excluded: chain G residue 308 TYR Chi-restraints excluded: chain H residue 71 LYS Chi-restraints excluded: chain H residue 431 ILE Chi-restraints excluded: chain Q residue 259 THR Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain T residue 113 VAL Chi-restraints excluded: chain T residue 122 ARG Chi-restraints excluded: chain T residue 125 GLU Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 239 SER Chi-restraints excluded: chain T residue 251 ARG Chi-restraints excluded: chain T residue 329 GLU Chi-restraints excluded: chain Z residue 241 GLU Chi-restraints excluded: chain a residue 89 GLN Chi-restraints excluded: chain a residue 262 ILE Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 108 SER Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 454 VAL Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 490 LYS Chi-restraints excluded: chain g residue 494 LEU Chi-restraints excluded: chain g residue 510 GLU Chi-restraints excluded: chain h residue 373 THR Chi-restraints excluded: chain h residue 479 TYR Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 65 THR Chi-restraints excluded: chain q residue 256 ILE Chi-restraints excluded: chain z residue 241 GLU Chi-restraints excluded: chain z residue 245 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 903 random chunks: chunk 762 optimal weight: 4.9990 chunk 684 optimal weight: 2.9990 chunk 379 optimal weight: 1.9990 chunk 233 optimal weight: 6.9990 chunk 461 optimal weight: 3.9990 chunk 365 optimal weight: 8.9990 chunk 707 optimal weight: 2.9990 chunk 273 optimal weight: 0.7980 chunk 430 optimal weight: 0.9990 chunk 526 optimal weight: 0.8980 chunk 820 optimal weight: 1.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 3 GLN ** A 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 363 GLN B 221 ASN B 271 ASN D 8 ASN D 13 ASN D 72 HIS D 238 GLN D 240 GLN D 298 ASN D 473 HIS E 93 GLN E 138 GLN E 210 ASN E 241 ASN E 251 HIS E 299 GLN E 338 ASN ** E 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 486 ASN E 553 ASN G 21 GLN G 106 GLN G 115 ASN ** G 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 258 GLN G 260 ASN G 568 GLN H 64 ASN H 123 HIS H 231 GLN H 245 ASN H 256 ASN H 268 GLN H 276 GLN H 305 GLN ** H 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 384 GLN H 394 HIS ** H 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 52 ASN Q 57 ASN Q 188 HIS ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 14 ASN ** T 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 52 ASN ** T 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 94 GLN ** T 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 134 GLN T 184 ASN T 195 HIS ** T 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 226 ASN T 247 ASN ** T 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 334 GLN T 350 GLN T 423 GLN ** Z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 89 GLN a 90 GLN ** a 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 269 GLN a 380 HIS b 4 GLN b 84 GLN ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 375 GLN e 142 HIS e 241 ASN e 333 HIS e 338 ASN ** e 353 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 486 ASN e 536 GLN g 9 ASN g 21 GLN g 306 GLN g 465 ASN h 173 ASN h 174 ASN h 345 HIS h 356 GLN h 505 ASN p 91 GLN q 27 GLN q 40 GLN ** q 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 157 ASN q 235 HIS q 258 ASN q 311 HIS q 472 ASN z 198 GLN ** z 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 338 ASN z 356 GLN z 481 GLN Total number of N/Q/H flips: 84 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6886 moved from start: 0.2791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 71141 Z= 0.236 Angle : 0.675 11.696 96039 Z= 0.337 Chirality : 0.045 0.260 11394 Planarity : 0.005 0.082 12309 Dihedral : 7.732 152.054 9937 Min Nonbonded Distance : 1.761 Molprobity Statistics. All-atom Clashscore : 8.23 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.39 % Favored : 96.54 % Rotamer: Outliers : 3.27 % Allowed : 12.63 % Favored : 84.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.02 % Twisted Proline : 0.39 % 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: -1.81 (0.08), residues: 9049 helix: -0.61 (0.07), residues: 4282 sheet: -1.56 (0.15), residues: 997 loop : -1.66 (0.09), residues: 3770 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP h 497 HIS 0.010 0.001 HIS T 28 PHE 0.031 0.002 PHE d 169 TYR 0.025 0.002 TYR H 129 ARG 0.009 0.001 ARG Z 424 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3006 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 2754 time to evaluate : 6.371 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 11 ASP cc_start: 0.5168 (p0) cc_final: 0.4819 (p0) REVERT: A 89 GLN cc_start: 0.7622 (tm-30) cc_final: 0.6936 (tm-30) REVERT: A 107 GLU cc_start: 0.7449 (tp30) cc_final: 0.6831 (tp30) REVERT: A 114 GLU cc_start: 0.7410 (mm-30) cc_final: 0.7108 (mm-30) REVERT: A 130 ARG cc_start: 0.7832 (mtt-85) cc_final: 0.7081 (mtp180) REVERT: A 138 ARG cc_start: 0.7587 (tmt170) cc_final: 0.6779 (tmt170) REVERT: A 139 PHE cc_start: 0.8414 (t80) cc_final: 0.7610 (t80) REVERT: A 142 GLU cc_start: 0.5393 (mt-10) cc_final: 0.5019 (mt-10) REVERT: A 179 MET cc_start: 0.6675 (ptm) cc_final: 0.6179 (ptm) REVERT: A 182 ASP cc_start: 0.7789 (m-30) cc_final: 0.7537 (m-30) REVERT: A 230 SER cc_start: 0.8188 (t) cc_final: 0.7792 (t) REVERT: A 253 LYS cc_start: 0.8406 (mtpt) cc_final: 0.7979 (mtpt) REVERT: A 280 ILE cc_start: 0.8458 (mt) cc_final: 0.8204 (mt) REVERT: A 283 GLU cc_start: 0.7450 (mt-10) cc_final: 0.7022 (mt-10) REVERT: A 299 THR cc_start: 0.8447 (OUTLIER) cc_final: 0.7587 (t) REVERT: A 303 ASP cc_start: 0.6844 (p0) cc_final: 0.6625 (p0) REVERT: A 318 VAL cc_start: 0.8261 (t) cc_final: 0.7793 (m) REVERT: A 365 LYS cc_start: 0.8159 (tppt) cc_final: 0.7893 (tptp) REVERT: A 379 LYS cc_start: 0.8260 (tptm) cc_final: 0.7873 (mmmm) REVERT: A 398 MET cc_start: 0.7726 (mmm) cc_final: 0.7260 (mtt) REVERT: A 399 GLU cc_start: 0.7143 (tt0) cc_final: 0.6638 (tt0) REVERT: A 472 GLU cc_start: 0.7508 (tt0) cc_final: 0.7271 (tt0) REVERT: A 476 LYS cc_start: 0.7995 (mttt) cc_final: 0.7563 (mmmm) REVERT: A 478 ARG cc_start: 0.7885 (mtp180) cc_final: 0.7676 (mtp180) REVERT: A 518 LEU cc_start: 0.8392 (tp) cc_final: 0.8176 (tt) REVERT: A 529 LYS cc_start: 0.7224 (mttt) cc_final: 0.6543 (mttp) REVERT: A 533 GLU cc_start: 0.7333 (mm-30) cc_final: 0.7046 (mm-30) REVERT: B 75 LYS cc_start: 0.8237 (mmtp) cc_final: 0.7816 (mmtp) REVERT: B 84 GLN cc_start: 0.8644 (tp40) cc_final: 0.8273 (tp-100) REVERT: B 105 GLU cc_start: 0.7848 (tp30) cc_final: 0.7442 (tp30) REVERT: B 111 ASP cc_start: 0.7519 (t0) cc_final: 0.7079 (t0) REVERT: B 112 GLN cc_start: 0.7590 (tm-30) cc_final: 0.7278 (tm-30) REVERT: B 133 ASP cc_start: 0.7108 (m-30) cc_final: 0.6669 (m-30) REVERT: B 151 GLU cc_start: 0.7574 (tt0) cc_final: 0.7212 (tt0) REVERT: B 254 SER cc_start: 0.8094 (t) cc_final: 0.7061 (t) REVERT: B 257 LYS cc_start: 0.7886 (mtmm) cc_final: 0.7312 (mtmm) REVERT: B 260 GLN cc_start: 0.7889 (mt0) cc_final: 0.7165 (mp10) REVERT: B 263 LYS cc_start: 0.8498 (tppp) cc_final: 0.8187 (tppp) REVERT: B 278 LYS cc_start: 0.8193 (mttt) cc_final: 0.7847 (mttt) REVERT: B 292 ASP cc_start: 0.7317 (m-30) cc_final: 0.7073 (m-30) REVERT: B 293 TYR cc_start: 0.7766 (t80) cc_final: 0.7502 (t80) REVERT: B 304 ASN cc_start: 0.8065 (m-40) cc_final: 0.7799 (m-40) REVERT: B 344 GLU cc_start: 0.6255 (tt0) cc_final: 0.5968 (tt0) REVERT: B 373 THR cc_start: 0.7337 (p) cc_final: 0.7064 (t) REVERT: B 377 LEU cc_start: 0.7752 (OUTLIER) cc_final: 0.7394 (mt) REVERT: B 386 ASP cc_start: 0.6936 (m-30) cc_final: 0.6370 (m-30) REVERT: B 409 MET cc_start: 0.7215 (mmt) cc_final: 0.6948 (mmm) REVERT: B 417 THR cc_start: 0.8279 (m) cc_final: 0.7782 (p) REVERT: B 418 GLU cc_start: 0.6668 (mm-30) cc_final: 0.6422 (mm-30) REVERT: B 425 LYS cc_start: 0.8661 (tptt) cc_final: 0.8379 (tptm) REVERT: B 439 GLN cc_start: 0.6707 (mm-40) cc_final: 0.5980 (mm-40) REVERT: B 450 PHE cc_start: 0.7144 (m-80) cc_final: 0.6903 (m-10) REVERT: B 458 LYS cc_start: 0.7658 (mtpp) cc_final: 0.7449 (mtpp) REVERT: B 497 VAL cc_start: 0.7762 (p) cc_final: 0.7496 (t) REVERT: B 499 SER cc_start: 0.8859 (t) cc_final: 0.8410 (p) REVERT: B 513 ASN cc_start: 0.7694 (t0) cc_final: 0.7305 (t0) REVERT: D 26 ILE cc_start: 0.8145 (mm) cc_final: 0.7843 (mt) REVERT: D 44 MET cc_start: 0.7146 (mmm) cc_final: 0.6534 (mmm) REVERT: D 71 LEU cc_start: 0.8003 (mt) cc_final: 0.7621 (mm) REVERT: D 98 ILE cc_start: 0.7786 (tt) cc_final: 0.7450 (pt) REVERT: D 108 GLU cc_start: 0.6963 (tt0) cc_final: 0.6435 (tt0) REVERT: D 113 LYS cc_start: 0.8141 (tppt) cc_final: 0.7896 (tppt) REVERT: D 192 ASN cc_start: 0.7082 (t0) cc_final: 0.6725 (t0) REVERT: D 213 VAL cc_start: 0.7210 (p) cc_final: 0.6953 (m) REVERT: D 214 VAL cc_start: 0.8512 (m) cc_final: 0.8294 (p) REVERT: D 237 ILE cc_start: 0.6681 (mm) cc_final: 0.6453 (mt) REVERT: D 238 GLN cc_start: 0.7573 (tt0) cc_final: 0.6678 (tt0) REVERT: D 258 ARG cc_start: 0.7753 (ptp90) cc_final: 0.7380 (mtm-85) REVERT: D 262 LYS cc_start: 0.7688 (mttt) cc_final: 0.7242 (mttt) REVERT: D 266 GLU cc_start: 0.7685 (mm-30) cc_final: 0.7078 (mm-30) REVERT: D 267 GLU cc_start: 0.7517 (mt-10) cc_final: 0.7287 (mt-10) REVERT: D 285 VAL cc_start: 0.8700 (t) cc_final: 0.8406 (m) REVERT: D 289 GLN cc_start: 0.6855 (pt0) cc_final: 0.6567 (pt0) REVERT: D 290 LYS cc_start: 0.7058 (mttp) cc_final: 0.6822 (mttp) REVERT: D 317 GLU cc_start: 0.6736 (OUTLIER) cc_final: 0.5459 (tm-30) REVERT: D 320 GLU cc_start: 0.7229 (mt-10) cc_final: 0.6484 (mt-10) REVERT: D 331 LYS cc_start: 0.7931 (mttt) cc_final: 0.7681 (mttt) REVERT: D 350 VAL cc_start: 0.8586 (t) cc_final: 0.8034 (p) REVERT: D 351 GLU cc_start: 0.7446 (tt0) cc_final: 0.7179 (tt0) REVERT: D 383 ASN cc_start: 0.8623 (p0) cc_final: 0.8395 (p0) REVERT: D 400 VAL cc_start: 0.8344 (OUTLIER) cc_final: 0.7998 (t) REVERT: D 401 ILE cc_start: 0.7856 (mt) cc_final: 0.7521 (tt) REVERT: D 420 GLU cc_start: 0.7394 (tp30) cc_final: 0.7019 (tp30) REVERT: D 422 SER cc_start: 0.8153 (m) cc_final: 0.7692 (t) REVERT: D 427 LYS cc_start: 0.8159 (tttt) cc_final: 0.7842 (tttt) REVERT: D 461 ASN cc_start: 0.7722 (t0) cc_final: 0.7400 (t0) REVERT: D 471 SER cc_start: 0.7968 (m) cc_final: 0.7374 (p) REVERT: D 472 LYS cc_start: 0.7916 (mmtt) cc_final: 0.7645 (mmtt) REVERT: D 477 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6581 (mm-30) REVERT: D 497 ILE cc_start: 0.8161 (mt) cc_final: 0.7919 (mm) REVERT: E 39 LYS cc_start: 0.7673 (mttm) cc_final: 0.7001 (mtpp) REVERT: E 48 LYS cc_start: 0.7934 (mmtt) cc_final: 0.7644 (mmtt) REVERT: E 83 ILE cc_start: 0.8616 (mt) cc_final: 0.8261 (tt) REVERT: E 95 GLU cc_start: 0.6820 (tt0) cc_final: 0.6595 (tt0) REVERT: E 109 LYS cc_start: 0.7722 (ttmm) cc_final: 0.7450 (ttmm) REVERT: E 117 ASP cc_start: 0.7125 (t0) cc_final: 0.6796 (t0) REVERT: E 131 ASP cc_start: 0.7249 (m-30) cc_final: 0.7017 (m-30) REVERT: E 145 LYS cc_start: 0.6533 (mtmt) cc_final: 0.6306 (tttm) REVERT: E 152 GLU cc_start: 0.6721 (mm-30) cc_final: 0.6462 (mm-30) REVERT: E 160 LYS cc_start: 0.7270 (ttpp) cc_final: 0.6819 (ttpp) REVERT: E 163 GLU cc_start: 0.7318 (mt-10) cc_final: 0.7046 (mt-10) REVERT: E 203 MET cc_start: 0.6790 (tmm) cc_final: 0.6471 (ttp) REVERT: E 234 ILE cc_start: 0.6305 (OUTLIER) cc_final: 0.6071 (tt) REVERT: E 243 VAL cc_start: 0.7481 (t) cc_final: 0.7087 (p) REVERT: E 286 LYS cc_start: 0.7351 (mtmt) cc_final: 0.7044 (mtmt) REVERT: E 294 GLU cc_start: 0.7598 (mt-10) cc_final: 0.7327 (mt-10) REVERT: E 295 TYR cc_start: 0.8556 (t80) cc_final: 0.7970 (t80) REVERT: E 302 GLU cc_start: 0.7719 (tt0) cc_final: 0.7417 (tt0) REVERT: E 307 LYS cc_start: 0.7778 (ttmm) cc_final: 0.7180 (ttmm) REVERT: E 308 GLU cc_start: 0.7701 (tt0) cc_final: 0.7218 (tt0) REVERT: E 311 ASP cc_start: 0.7008 (m-30) cc_final: 0.6592 (m-30) REVERT: E 314 LYS cc_start: 0.7914 (tppp) cc_final: 0.7487 (tppp) REVERT: E 319 ASP cc_start: 0.6818 (m-30) cc_final: 0.6464 (m-30) REVERT: E 330 GLU cc_start: 0.7704 (mt-10) cc_final: 0.7106 (mt-10) REVERT: E 344 ARG cc_start: 0.7955 (mtm-85) cc_final: 0.7544 (mtm-85) REVERT: E 350 GLU cc_start: 0.7490 (mm-30) cc_final: 0.7204 (mm-30) REVERT: E 351 LEU cc_start: 0.6904 (OUTLIER) cc_final: 0.6621 (mm) REVERT: E 372 ASP cc_start: 0.7294 (m-30) cc_final: 0.7090 (m-30) REVERT: E 402 LYS cc_start: 0.7955 (mtmt) cc_final: 0.7690 (mtmt) REVERT: E 426 SER cc_start: 0.8092 (t) cc_final: 0.7803 (p) REVERT: E 433 LEU cc_start: 0.8016 (mt) cc_final: 0.7816 (mm) REVERT: E 461 GLN cc_start: 0.7919 (tm-30) cc_final: 0.7424 (tm-30) REVERT: E 465 ASP cc_start: 0.7252 (m-30) cc_final: 0.6704 (m-30) REVERT: E 466 GLN cc_start: 0.7936 (tt0) cc_final: 0.7640 (pm20) REVERT: E 512 VAL cc_start: 0.7958 (OUTLIER) cc_final: 0.7672 (p) REVERT: E 523 LYS cc_start: 0.8282 (mttt) cc_final: 0.7577 (mttt) REVERT: E 544 LEU cc_start: 0.7923 (tt) cc_final: 0.7645 (tp) REVERT: G 67 GLU cc_start: 0.7083 (mm-30) cc_final: 0.6727 (mm-30) REVERT: G 69 ASP cc_start: 0.7567 (t0) cc_final: 0.7143 (t0) REVERT: G 80 GLU cc_start: 0.6867 (mm-30) cc_final: 0.6636 (mm-30) REVERT: G 86 ASP cc_start: 0.7728 (t0) cc_final: 0.6798 (t0) REVERT: G 87 GLU cc_start: 0.6737 (mp0) cc_final: 0.6021 (mp0) REVERT: G 98 ILE cc_start: 0.8652 (tt) cc_final: 0.7898 (tp) REVERT: G 102 GLU cc_start: 0.7141 (OUTLIER) cc_final: 0.6364 (mp0) REVERT: G 110 TYR cc_start: 0.7132 (m-80) cc_final: 0.6620 (m-10) REVERT: G 113 GLU cc_start: 0.7347 (mt-10) cc_final: 0.7139 (mt-10) REVERT: G 114 LYS cc_start: 0.8382 (ptpt) cc_final: 0.8029 (ptpp) REVERT: G 134 GLU cc_start: 0.6557 (tp30) cc_final: 0.6335 (tp30) REVERT: G 138 GLN cc_start: 0.6631 (mm-40) cc_final: 0.6327 (mm-40) REVERT: G 152 LYS cc_start: 0.7605 (mttt) cc_final: 0.7155 (mttt) REVERT: G 153 LYS cc_start: 0.7455 (mttt) cc_final: 0.6648 (mttt) REVERT: G 156 GLN cc_start: 0.7338 (pp30) cc_final: 0.6969 (pp30) REVERT: G 162 LYS cc_start: 0.7870 (mmmt) cc_final: 0.7183 (mmmt) REVERT: G 199 ASP cc_start: 0.7453 (p0) cc_final: 0.7183 (p0) REVERT: G 221 LYS cc_start: 0.7536 (tptm) cc_final: 0.7307 (tptm) REVERT: G 226 ASN cc_start: 0.7347 (t0) cc_final: 0.7066 (t0) REVERT: G 251 GLU cc_start: 0.7431 (OUTLIER) cc_final: 0.7076 (pt0) REVERT: G 253 LYS cc_start: 0.7522 (OUTLIER) cc_final: 0.7018 (mptp) REVERT: G 264 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7456 (mt-10) REVERT: G 272 ILE cc_start: 0.7657 (mm) cc_final: 0.7378 (pt) REVERT: G 281 GLN cc_start: 0.7466 (mm-40) cc_final: 0.7059 (tp40) REVERT: G 298 GLU cc_start: 0.7525 (tt0) cc_final: 0.7309 (tt0) REVERT: G 319 ARG cc_start: 0.7862 (ptp90) cc_final: 0.7582 (ptp-170) REVERT: G 356 LYS cc_start: 0.5593 (tmmt) cc_final: 0.5222 (tmmt) REVERT: G 435 LYS cc_start: 0.7513 (mmmm) cc_final: 0.7266 (mmmm) REVERT: G 451 GLU cc_start: 0.7406 (tp30) cc_final: 0.6962 (tp30) REVERT: G 480 GLU cc_start: 0.7870 (mp0) cc_final: 0.7607 (mp0) REVERT: G 485 VAL cc_start: 0.8115 (p) cc_final: 0.7903 (t) REVERT: G 490 LYS cc_start: 0.7922 (ttpp) cc_final: 0.7510 (ttpp) REVERT: G 493 GLN cc_start: 0.6840 (mp10) cc_final: 0.6362 (mp10) REVERT: G 530 GLN cc_start: 0.7358 (tt0) cc_final: 0.7114 (tt0) REVERT: G 559 ILE cc_start: 0.4202 (mm) cc_final: 0.3918 (mm) REVERT: G 570 VAL cc_start: 0.8505 (t) cc_final: 0.8250 (p) REVERT: G 571 LYS cc_start: 0.8202 (mttt) cc_final: 0.7996 (mttt) REVERT: G 578 CYS cc_start: 0.7757 (m) cc_final: 0.7319 (m) REVERT: H 63 SER cc_start: 0.7932 (t) cc_final: 0.7580 (m) REVERT: H 71 LYS cc_start: 0.7862 (tppp) cc_final: 0.7621 (ttmm) REVERT: H 72 LEU cc_start: 0.8595 (mm) cc_final: 0.8208 (mt) REVERT: H 90 GLN cc_start: 0.7707 (tp40) cc_final: 0.7445 (tp40) REVERT: H 111 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7241 (mp0) REVERT: H 122 SER cc_start: 0.8067 (m) cc_final: 0.7551 (p) REVERT: H 138 GLU cc_start: 0.7173 (mt-10) cc_final: 0.6957 (mt-10) REVERT: H 142 GLU cc_start: 0.7247 (mm-30) cc_final: 0.6992 (mm-30) REVERT: H 161 CYS cc_start: 0.7301 (OUTLIER) cc_final: 0.6954 (m) REVERT: H 247 GLU cc_start: 0.7283 (tt0) cc_final: 0.6964 (tt0) REVERT: H 249 GLU cc_start: 0.6939 (pt0) cc_final: 0.6245 (pt0) REVERT: H 258 GLU cc_start: 0.5284 (tt0) cc_final: 0.4729 (tt0) REVERT: H 262 GLU cc_start: 0.7349 (tt0) cc_final: 0.7128 (tt0) REVERT: H 280 GLU cc_start: 0.7700 (tp30) cc_final: 0.7380 (tp30) REVERT: H 305 GLN cc_start: 0.7017 (tp-100) cc_final: 0.6661 (tp-100) REVERT: H 324 ASN cc_start: 0.7665 (m-40) cc_final: 0.7338 (t0) REVERT: H 325 ARG cc_start: 0.8640 (ttm110) cc_final: 0.8259 (ttp80) REVERT: H 326 VAL cc_start: 0.8364 (t) cc_final: 0.8076 (p) REVERT: H 356 GLN cc_start: 0.7502 (tp40) cc_final: 0.7025 (tp40) REVERT: H 401 LYS cc_start: 0.7944 (tttt) cc_final: 0.7673 (ttmt) REVERT: H 407 LYS cc_start: 0.8569 (mptt) cc_final: 0.8144 (mmtm) REVERT: H 421 SER cc_start: 0.8460 (m) cc_final: 0.8240 (p) REVERT: H 422 LYS cc_start: 0.6240 (tttt) cc_final: 0.5887 (ttmt) REVERT: H 444 LYS cc_start: 0.8344 (pttp) cc_final: 0.8006 (pttp) REVERT: H 463 GLU cc_start: 0.7034 (tt0) cc_final: 0.6718 (tt0) REVERT: H 482 VAL cc_start: 0.7407 (t) cc_final: 0.7025 (m) REVERT: H 498 GLU cc_start: 0.7538 (tt0) cc_final: 0.7250 (tt0) REVERT: Q 52 ASN cc_start: 0.8323 (m-40) cc_final: 0.7918 (m110) REVERT: Q 57 ASN cc_start: 0.7384 (m-40) cc_final: 0.7097 (p0) REVERT: Q 61 LYS cc_start: 0.8405 (tttm) cc_final: 0.7768 (tttm) REVERT: Q 90 GLU cc_start: 0.7121 (tp30) cc_final: 0.6757 (tp30) REVERT: Q 92 GLN cc_start: 0.8593 (tp40) cc_final: 0.8118 (tp40) REVERT: Q 140 LYS cc_start: 0.7729 (ttmm) cc_final: 0.7432 (ttmm) REVERT: Q 141 GLU cc_start: 0.7364 (mm-30) cc_final: 0.7136 (mm-30) REVERT: Q 145 MET cc_start: 0.7580 (ppp) cc_final: 0.7232 (ptm) REVERT: Q 180 GLU cc_start: 0.7969 (mm-30) cc_final: 0.7556 (mm-30) REVERT: Q 184 GLU cc_start: 0.7227 (tp30) cc_final: 0.6987 (tp30) REVERT: Q 222 VAL cc_start: 0.8748 (t) cc_final: 0.8418 (p) REVERT: Q 254 LEU cc_start: 0.7457 (mt) cc_final: 0.7246 (mm) REVERT: Q 260 GLU cc_start: 0.6234 (pt0) cc_final: 0.5730 (pt0) REVERT: Q 265 VAL cc_start: 0.5924 (m) cc_final: 0.5552 (t) REVERT: Q 278 LYS cc_start: 0.8463 (mttt) cc_final: 0.8245 (mttt) REVERT: Q 288 MET cc_start: 0.7939 (mmt) cc_final: 0.7218 (mmm) REVERT: Q 293 ASP cc_start: 0.7492 (m-30) cc_final: 0.7077 (m-30) REVERT: Q 322 LYS cc_start: 0.7539 (mmtm) cc_final: 0.7238 (mmtm) REVERT: Q 327 PHE cc_start: 0.8211 (m-80) cc_final: 0.7564 (m-10) REVERT: Q 331 ARG cc_start: 0.7038 (ptp-170) cc_final: 0.6526 (ptp-170) REVERT: Q 333 CYS cc_start: 0.8217 (m) cc_final: 0.7937 (m) REVERT: Q 359 LYS cc_start: 0.7147 (mmmt) cc_final: 0.6469 (tppt) REVERT: Q 395 ASP cc_start: 0.7125 (m-30) cc_final: 0.6853 (m-30) REVERT: Q 399 ARG cc_start: 0.7690 (mtm110) cc_final: 0.7430 (mtm110) REVERT: Q 429 GLU cc_start: 0.8037 (tp30) cc_final: 0.7264 (tp30) REVERT: Q 436 LYS cc_start: 0.8078 (mtpt) cc_final: 0.7696 (mtpt) REVERT: Q 465 GLU cc_start: 0.7175 (tm-30) cc_final: 0.6643 (tm-30) REVERT: Q 473 GLU cc_start: 0.7405 (pm20) cc_final: 0.7187 (pm20) REVERT: Q 477 ASN cc_start: 0.8518 (t0) cc_final: 0.8078 (t0) REVERT: Q 511 ASP cc_start: 0.6467 (m-30) cc_final: 0.6079 (m-30) REVERT: T 3 GLU cc_start: 0.6252 (pp20) cc_final: 0.5540 (pp20) REVERT: T 11 GLN cc_start: 0.8001 (tm-30) cc_final: 0.7652 (tm-30) REVERT: T 15 GLN cc_start: 0.8005 (mm110) cc_final: 0.7737 (mm-40) REVERT: T 33 ASN cc_start: 0.7610 (m-40) cc_final: 0.7246 (m-40) REVERT: T 50 TYR cc_start: 0.8049 (m-80) cc_final: 0.7609 (m-80) REVERT: T 62 ARG cc_start: 0.8462 (ptp90) cc_final: 0.7452 (ptm160) REVERT: T 91 ILE cc_start: 0.7831 (mm) cc_final: 0.7624 (mm) REVERT: T 99 ASN cc_start: 0.8192 (t0) cc_final: 0.7928 (t0) REVERT: T 101 TRP cc_start: 0.8040 (t60) cc_final: 0.7455 (t60) REVERT: T 108 GLU cc_start: 0.6906 (mp0) cc_final: 0.5870 (mp0) REVERT: T 134 GLN cc_start: 0.6991 (mt0) cc_final: 0.6658 (mt0) REVERT: T 154 LYS cc_start: 0.8157 (mmtt) cc_final: 0.7883 (mmtt) REVERT: T 198 GLU cc_start: 0.7226 (pt0) cc_final: 0.6855 (pt0) REVERT: T 208 TYR cc_start: 0.7585 (OUTLIER) cc_final: 0.7357 (t80) REVERT: T 227 ASN cc_start: 0.7707 (t0) cc_final: 0.7393 (t0) REVERT: T 241 ARG cc_start: 0.7447 (mtm110) cc_final: 0.7145 (mtm180) REVERT: T 253 LEU cc_start: 0.8727 (mt) cc_final: 0.8323 (mt) REVERT: T 288 GLU cc_start: 0.7768 (tp30) cc_final: 0.7372 (tp30) REVERT: T 327 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7128 (mt-10) REVERT: T 367 PHE cc_start: 0.7936 (t80) cc_final: 0.7611 (t80) REVERT: T 376 GLU cc_start: 0.7227 (mm-30) cc_final: 0.6873 (mm-30) REVERT: T 403 MET cc_start: 0.6912 (ppp) cc_final: 0.6543 (ppp) REVERT: T 404 ASP cc_start: 0.7440 (m-30) cc_final: 0.6722 (m-30) REVERT: T 405 GLU cc_start: 0.7082 (tp30) cc_final: 0.6542 (tp30) REVERT: T 421 GLU cc_start: 0.7257 (mt-10) cc_final: 0.6358 (tt0) REVERT: Z 9 LYS cc_start: 0.6867 (pptt) cc_final: 0.6517 (pptt) REVERT: Z 14 ARG cc_start: 0.7729 (ptp-170) cc_final: 0.6988 (mtp85) REVERT: Z 15 ARG cc_start: 0.6181 (mtm110) cc_final: 0.5932 (mtm-85) REVERT: Z 27 GLU cc_start: 0.7068 (mt-10) cc_final: 0.6860 (mm-30) REVERT: Z 31 SER cc_start: 0.8204 (t) cc_final: 0.7827 (p) REVERT: Z 45 MET cc_start: 0.6707 (ptp) cc_final: 0.6373 (mtm) REVERT: Z 83 GLN cc_start: 0.8346 (tm-30) cc_final: 0.8113 (tm-30) REVERT: Z 123 GLU cc_start: 0.6942 (mm-30) cc_final: 0.6705 (mm-30) REVERT: Z 135 GLU cc_start: 0.7564 (mt-10) cc_final: 0.7280 (mt-10) REVERT: Z 205 LYS cc_start: 0.8165 (mppt) cc_final: 0.7825 (mppt) REVERT: Z 206 ASP cc_start: 0.7210 (m-30) cc_final: 0.6800 (m-30) REVERT: Z 210 ILE cc_start: 0.8146 (mt) cc_final: 0.7876 (mm) REVERT: Z 229 LYS cc_start: 0.7848 (mmmm) cc_final: 0.7637 (mmmm) REVERT: Z 268 LYS cc_start: 0.7955 (ttmm) cc_final: 0.7663 (ttmm) REVERT: Z 273 LYS cc_start: 0.8163 (mttm) cc_final: 0.7919 (mttm) REVERT: Z 298 GLN cc_start: 0.7201 (tt0) cc_final: 0.6869 (mt0) REVERT: Z 302 ASP cc_start: 0.7273 (t70) cc_final: 0.6833 (t70) REVERT: Z 304 MET cc_start: 0.7849 (tpt) cc_final: 0.7015 (tpt) REVERT: Z 319 ARG cc_start: 0.7408 (tpp80) cc_final: 0.7027 (tpp80) REVERT: Z 322 ARG cc_start: 0.7480 (mmm160) cc_final: 0.7107 (mmm160) REVERT: Z 374 LYS cc_start: 0.7970 (mmtt) cc_final: 0.7655 (mmtt) REVERT: Z 424 ARG cc_start: 0.7199 (mtt90) cc_final: 0.6596 (mtt-85) REVERT: Z 449 GLU cc_start: 0.7549 (tt0) cc_final: 0.7314 (tt0) REVERT: Z 469 VAL cc_start: 0.7380 (m) cc_final: 0.7054 (t) REVERT: Z 476 GLU cc_start: 0.6297 (tp30) cc_final: 0.5662 (tp30) REVERT: Z 507 TRP cc_start: 0.8121 (m100) cc_final: 0.7825 (m100) REVERT: a 30 VAL cc_start: 0.7941 (t) cc_final: 0.7421 (m) REVERT: a 84 VAL cc_start: 0.7944 (t) cc_final: 0.7572 (t) REVERT: a 88 GLN cc_start: 0.7759 (mt0) cc_final: 0.7268 (mt0) REVERT: a 90 GLN cc_start: 0.8229 (tp40) cc_final: 0.8015 (tp-100) REVERT: a 93 GLU cc_start: 0.6147 (mp0) cc_final: 0.5943 (mp0) REVERT: a 107 GLU cc_start: 0.7031 (tp30) cc_final: 0.6218 (tp30) REVERT: a 114 GLU cc_start: 0.6843 (mp0) cc_final: 0.5875 (mp0) REVERT: a 138 ARG cc_start: 0.7537 (mtm110) cc_final: 0.7255 (ttm-80) REVERT: a 139 PHE cc_start: 0.8111 (t80) cc_final: 0.7813 (t80) REVERT: a 226 CYS cc_start: 0.7560 (t) cc_final: 0.7264 (m) REVERT: a 236 ARG cc_start: 0.7066 (ttt-90) cc_final: 0.6805 (ttt-90) REVERT: a 248 ASP cc_start: 0.7132 (m-30) cc_final: 0.6750 (m-30) REVERT: a 256 MET cc_start: 0.8034 (mtp) cc_final: 0.7809 (mmm) REVERT: a 269 GLN cc_start: 0.7376 (mp10) cc_final: 0.7131 (mp10) REVERT: a 272 GLN cc_start: 0.8051 (mm-40) cc_final: 0.7830 (mm-40) REVERT: a 275 LYS cc_start: 0.7087 (mmmm) cc_final: 0.6850 (mmmm) REVERT: a 276 ARG cc_start: 0.6518 (tpp80) cc_final: 0.5596 (tpp80) REVERT: a 283 GLU cc_start: 0.7070 (mt-10) cc_final: 0.6820 (mt-10) REVERT: a 294 GLN cc_start: 0.8335 (mp10) cc_final: 0.7873 (mp10) REVERT: a 309 GLU cc_start: 0.7263 (mm-30) cc_final: 0.6916 (mm-30) REVERT: a 360 GLU cc_start: 0.7180 (tt0) cc_final: 0.6713 (tt0) REVERT: a 362 VAL cc_start: 0.8294 (t) cc_final: 0.7816 (m) REVERT: a 372 ILE cc_start: 0.8542 (mt) cc_final: 0.8297 (mm) REVERT: a 373 LEU cc_start: 0.8143 (mm) cc_final: 0.7891 (mp) REVERT: a 382 SER cc_start: 0.8324 (p) cc_final: 0.8030 (m) REVERT: a 399 GLU cc_start: 0.7029 (tt0) cc_final: 0.6802 (tt0) REVERT: a 401 SER cc_start: 0.7875 (m) cc_final: 0.7594 (p) REVERT: a 444 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7324 (mt-10) REVERT: a 479 SER cc_start: 0.7904 (t) cc_final: 0.7596 (p) REVERT: a 532 LEU cc_start: 0.8443 (tt) cc_final: 0.8193 (tt) REVERT: b 3 VAL cc_start: 0.8750 (m) cc_final: 0.8474 (p) REVERT: b 5 ILE cc_start: 0.8272 (tp) cc_final: 0.7824 (tp) REVERT: b 31 ASP cc_start: 0.7345 (m-30) cc_final: 0.6973 (m-30) REVERT: b 59 ASP cc_start: 0.6351 (m-30) cc_final: 0.6070 (m-30) REVERT: b 87 GLU cc_start: 0.7407 (tp30) cc_final: 0.7184 (tp30) REVERT: b 101 GLU cc_start: 0.7153 (mm-30) cc_final: 0.6944 (mm-30) REVERT: b 105 GLU cc_start: 0.7785 (mm-30) cc_final: 0.7486 (mm-30) REVERT: b 122 GLU cc_start: 0.7653 (mt-10) cc_final: 0.7136 (mt-10) REVERT: b 133 ASP cc_start: 0.7411 (m-30) cc_final: 0.6990 (m-30) REVERT: b 145 ASP cc_start: 0.7910 (OUTLIER) cc_final: 0.7514 (p0) REVERT: b 179 ASN cc_start: 0.7836 (m-40) cc_final: 0.7626 (m110) REVERT: b 189 ASN cc_start: 0.8183 (t0) cc_final: 0.7730 (t0) REVERT: b 205 ASP cc_start: 0.7768 (m-30) cc_final: 0.7313 (m-30) REVERT: b 213 ILE cc_start: 0.8533 (tt) cc_final: 0.8307 (tt) REVERT: b 230 LYS cc_start: 0.6964 (mmtm) cc_final: 0.6614 (mmtm) REVERT: b 239 ASP cc_start: 0.7345 (p0) cc_final: 0.6881 (p0) REVERT: b 242 LYS cc_start: 0.7687 (mtpt) cc_final: 0.7394 (mtpt) REVERT: b 249 LYS cc_start: 0.7011 (mmmt) cc_final: 0.6496 (mmtt) REVERT: b 270 LYS cc_start: 0.8140 (tptp) cc_final: 0.7869 (tptp) REVERT: b 275 LYS cc_start: 0.8253 (ttmt) cc_final: 0.7933 (ttmm) REVERT: b 286 ASN cc_start: 0.6713 (t0) cc_final: 0.6475 (t0) REVERT: b 291 TYR cc_start: 0.7751 (m-10) cc_final: 0.7117 (m-80) REVERT: b 304 ASN cc_start: 0.7902 (m-40) cc_final: 0.7560 (m110) REVERT: b 312 GLU cc_start: 0.7563 (pt0) cc_final: 0.7243 (pt0) REVERT: b 379 GLU cc_start: 0.7343 (tp30) cc_final: 0.7070 (tp30) REVERT: b 381 GLU cc_start: 0.7305 (tt0) cc_final: 0.6886 (tt0) REVERT: b 393 GLN cc_start: 0.7799 (mm-40) cc_final: 0.7326 (mm-40) REVERT: b 418 GLU cc_start: 0.7177 (mm-30) cc_final: 0.6657 (mm-30) REVERT: b 433 PHE cc_start: 0.8040 (t80) cc_final: 0.7474 (t80) REVERT: b 443 ILE cc_start: 0.7952 (mt) cc_final: 0.7515 (mm) REVERT: b 446 ASP cc_start: 0.7428 (m-30) cc_final: 0.7140 (m-30) REVERT: b 468 SER cc_start: 0.7984 (p) cc_final: 0.7748 (m) REVERT: b 495 ARG cc_start: 0.7534 (ttt90) cc_final: 0.7088 (ttm-80) REVERT: b 507 VAL cc_start: 0.8006 (t) cc_final: 0.7601 (m) REVERT: b 514 ILE cc_start: 0.6932 (mm) cc_final: 0.6722 (mm) REVERT: d 10 THR cc_start: 0.6232 (OUTLIER) cc_final: 0.5706 (m) REVERT: d 35 ILE cc_start: 0.8517 (OUTLIER) cc_final: 0.8211 (mm) REVERT: d 137 GLU cc_start: 0.6946 (mt-10) cc_final: 0.6705 (mt-10) REVERT: d 176 ASP cc_start: 0.7896 (m-30) cc_final: 0.7432 (m-30) REVERT: d 206 ASP cc_start: 0.7353 (m-30) cc_final: 0.7054 (m-30) REVERT: d 210 ILE cc_start: 0.8078 (mm) cc_final: 0.7751 (mt) REVERT: d 213 VAL cc_start: 0.8268 (t) cc_final: 0.7862 (p) REVERT: d 231 LYS cc_start: 0.7901 (mmtt) cc_final: 0.7605 (mmtt) REVERT: d 234 ILE cc_start: 0.8018 (mp) cc_final: 0.7793 (mp) REVERT: d 306 SER cc_start: 0.7913 (t) cc_final: 0.7494 (p) REVERT: d 311 MET cc_start: 0.6926 (ptm) cc_final: 0.6661 (ptp) REVERT: d 331 LYS cc_start: 0.7954 (mmmt) cc_final: 0.7705 (mmmt) REVERT: d 333 ILE cc_start: 0.7831 (mm) cc_final: 0.7570 (mm) REVERT: d 335 ASP cc_start: 0.7418 (t0) cc_final: 0.7121 (t70) REVERT: d 352 GLU cc_start: 0.7169 (tt0) cc_final: 0.6688 (tt0) REVERT: d 389 GLU cc_start: 0.7033 (tp30) cc_final: 0.6425 (tp30) REVERT: d 403 CYS cc_start: 0.8374 (m) cc_final: 0.8174 (m) REVERT: d 421 ILE cc_start: 0.8141 (mm) cc_final: 0.7891 (mm) REVERT: d 425 LEU cc_start: 0.8301 (mt) cc_final: 0.7888 (mt) REVERT: d 445 SER cc_start: 0.8491 (m) cc_final: 0.8205 (t) REVERT: d 448 GLU cc_start: 0.7690 (mt-10) cc_final: 0.7375 (mt-10) REVERT: d 456 GLU cc_start: 0.7012 (mm-30) cc_final: 0.6411 (mm-30) REVERT: d 472 LYS cc_start: 0.7361 (mtpt) cc_final: 0.7004 (mtpt) REVERT: d 478 LEU cc_start: 0.5775 (OUTLIER) cc_final: 0.5549 (pp) REVERT: d 505 THR cc_start: 0.8164 (m) cc_final: 0.7962 (p) REVERT: d 513 GLU cc_start: 0.7381 (mm-30) cc_final: 0.7046 (mm-30) REVERT: d 523 ASP cc_start: 0.7094 (m-30) cc_final: 0.6753 (t70) REVERT: e 39 LYS cc_start: 0.8049 (mttt) cc_final: 0.7624 (mttt) REVERT: e 62 LYS cc_start: 0.8428 (ttmm) cc_final: 0.8212 (tttm) REVERT: e 93 GLN cc_start: 0.5262 (OUTLIER) cc_final: 0.4427 (pm20) REVERT: e 95 GLU cc_start: 0.7206 (mt-10) cc_final: 0.6953 (mt-10) REVERT: e 96 LEU cc_start: 0.8485 (mp) cc_final: 0.8177 (mt) REVERT: e 103 LEU cc_start: 0.7297 (mt) cc_final: 0.6885 (mp) REVERT: e 129 LEU cc_start: 0.8022 (mt) cc_final: 0.7814 (mm) REVERT: e 146 ILE cc_start: 0.8257 (mm) cc_final: 0.8026 (mt) REVERT: e 158 ILE cc_start: 0.8573 (mm) cc_final: 0.8360 (mm) REVERT: e 159 SER cc_start: 0.8003 (t) cc_final: 0.7743 (p) REVERT: e 163 GLU cc_start: 0.7829 (tt0) cc_final: 0.7610 (tt0) REVERT: e 177 ARG cc_start: 0.7701 (OUTLIER) cc_final: 0.7410 (mmm160) REVERT: e 181 LEU cc_start: 0.8382 (mm) cc_final: 0.7920 (mt) REVERT: e 185 LYS cc_start: 0.7877 (mttt) cc_final: 0.7555 (mttt) REVERT: e 187 SER cc_start: 0.8813 (m) cc_final: 0.8362 (p) REVERT: e 202 GLU cc_start: 0.7654 (mm-30) cc_final: 0.7453 (mm-30) REVERT: e 206 GLU cc_start: 0.7186 (mm-30) cc_final: 0.6724 (mm-30) REVERT: e 229 ARG cc_start: 0.7732 (ttm-80) cc_final: 0.7479 (tpp80) REVERT: e 294 GLU cc_start: 0.7771 (tt0) cc_final: 0.7563 (tt0) REVERT: e 297 LYS cc_start: 0.7937 (ttmm) cc_final: 0.7718 (ttmm) REVERT: e 319 ASP cc_start: 0.7650 (t70) cc_final: 0.6987 (t0) REVERT: e 330 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7268 (mp0) REVERT: e 379 ARG cc_start: 0.7532 (ptm-80) cc_final: 0.6761 (ptt90) REVERT: e 396 GLU cc_start: 0.6793 (mt-10) cc_final: 0.6418 (mt-10) REVERT: e 402 LYS cc_start: 0.7629 (mmmt) cc_final: 0.7124 (mmmt) REVERT: e 420 GLU cc_start: 0.7087 (mt-10) cc_final: 0.6833 (mt-10) REVERT: e 435 LYS cc_start: 0.8225 (ptmt) cc_final: 0.8009 (ptmm) REVERT: e 448 VAL cc_start: 0.7949 (m) cc_final: 0.7539 (p) REVERT: e 457 GLU cc_start: 0.7482 (mm-30) cc_final: 0.7122 (mm-30) REVERT: e 467 TYR cc_start: 0.8484 (m-80) cc_final: 0.7874 (m-80) REVERT: e 489 LEU cc_start: 0.8106 (mp) cc_final: 0.7888 (mp) REVERT: e 509 ASN cc_start: 0.7986 (p0) cc_final: 0.7034 (p0) REVERT: e 523 LYS cc_start: 0.8367 (mmpt) cc_final: 0.7544 (mmpt) REVERT: e 535 LYS cc_start: 0.8376 (ttpt) cc_final: 0.7976 (mtpp) REVERT: e 536 GLN cc_start: 0.7626 (OUTLIER) cc_final: 0.7366 (tt0) REVERT: e 553 ASN cc_start: 0.7740 (m-40) cc_final: 0.7388 (m-40) REVERT: g 29 LYS cc_start: 0.7658 (tptm) cc_final: 0.7190 (mmmt) REVERT: g 33 ASP cc_start: 0.6857 (m-30) cc_final: 0.5753 (m-30) REVERT: g 80 GLU cc_start: 0.7633 (mm-30) cc_final: 0.7362 (mt-10) REVERT: g 102 GLU cc_start: 0.7277 (tp30) cc_final: 0.6110 (tp30) REVERT: g 152 LYS cc_start: 0.7990 (mttt) cc_final: 0.7538 (mmmm) REVERT: g 173 GLU cc_start: 0.7449 (mt-10) cc_final: 0.7143 (mt-10) REVERT: g 207 GLU cc_start: 0.6884 (tp30) cc_final: 0.6587 (tp30) REVERT: g 221 LYS cc_start: 0.8005 (mtmm) cc_final: 0.7341 (mtmm) REVERT: g 234 MET cc_start: 0.6916 (OUTLIER) cc_final: 0.6435 (mtp) REVERT: g 264 GLU cc_start: 0.7818 (tt0) cc_final: 0.7393 (tt0) REVERT: g 281 GLN cc_start: 0.7158 (mm-40) cc_final: 0.6786 (mm-40) REVERT: g 285 GLU cc_start: 0.7440 (mm-30) cc_final: 0.7187 (mm-30) REVERT: g 490 LYS cc_start: 0.7891 (OUTLIER) cc_final: 0.7359 (ttmm) REVERT: g 492 LYS cc_start: 0.8588 (mmmt) cc_final: 0.8297 (mmmm) REVERT: g 498 GLN cc_start: 0.7683 (pm20) cc_final: 0.7435 (pm20) REVERT: g 502 TYR cc_start: 0.7035 (t80) cc_final: 0.6509 (t80) REVERT: g 503 GLN cc_start: 0.7204 (tp-100) cc_final: 0.6329 (tm-30) REVERT: g 512 ILE cc_start: 0.8287 (mt) cc_final: 0.8061 (mm) REVERT: g 514 ARG cc_start: 0.8284 (ttp-170) cc_final: 0.7893 (ttp80) REVERT: g 517 ILE cc_start: 0.8403 (mt) cc_final: 0.8169 (mm) REVERT: g 534 LYS cc_start: 0.6977 (tppp) cc_final: 0.6651 (ttmm) REVERT: g 541 THR cc_start: 0.7954 (t) cc_final: 0.7753 (m) REVERT: g 553 ASP cc_start: 0.7020 (t0) cc_final: 0.6773 (t0) REVERT: g 572 THR cc_start: 0.7657 (m) cc_final: 0.7286 (p) REVERT: g 575 GLU cc_start: 0.7141 (mm-30) cc_final: 0.6794 (mm-30) REVERT: g 578 CYS cc_start: 0.7643 (m) cc_final: 0.7228 (m) REVERT: h 50 ASP cc_start: 0.7261 (m-30) cc_final: 0.6974 (m-30) REVERT: h 59 LYS cc_start: 0.7833 (mmmm) cc_final: 0.7575 (mmmm) REVERT: h 71 LYS cc_start: 0.7666 (ttmm) cc_final: 0.7326 (ttmm) REVERT: h 127 LYS cc_start: 0.8334 (tttm) cc_final: 0.7819 (ttmm) REVERT: h 131 LYS cc_start: 0.7693 (tptt) cc_final: 0.7427 (tptm) REVERT: h 143 LEU cc_start: 0.7615 (mt) cc_final: 0.7274 (mt) REVERT: h 159 GLU cc_start: 0.7466 (tt0) cc_final: 0.7241 (tt0) REVERT: h 160 ARG cc_start: 0.8195 (tpp80) cc_final: 0.7870 (tpp-160) REVERT: h 197 LYS cc_start: 0.7715 (mtpt) cc_final: 0.7329 (mtpt) REVERT: h 222 LYS cc_start: 0.8402 (tttt) cc_final: 0.8145 (tttp) REVERT: h 234 LYS cc_start: 0.7862 (mttt) cc_final: 0.7414 (mmtp) REVERT: h 235 LYS cc_start: 0.8113 (tmtt) cc_final: 0.7531 (tmtt) REVERT: h 247 GLU cc_start: 0.7455 (tt0) cc_final: 0.7075 (tt0) REVERT: h 249 GLU cc_start: 0.6227 (pt0) cc_final: 0.5120 (pt0) REVERT: h 254 LYS cc_start: 0.7664 (ttpt) cc_final: 0.7429 (ttpt) REVERT: h 272 ASP cc_start: 0.7326 (m-30) cc_final: 0.6997 (m-30) REVERT: h 274 GLU cc_start: 0.7575 (mm-30) cc_final: 0.7154 (mm-30) REVERT: h 277 LEU cc_start: 0.8155 (mt) cc_final: 0.7684 (mt) REVERT: h 283 ARG cc_start: 0.7599 (mmt180) cc_final: 0.7345 (mmt180) REVERT: h 284 GLN cc_start: 0.8094 (mt0) cc_final: 0.7804 (mt0) REVERT: h 287 GLU cc_start: 0.7314 (mt-10) cc_final: 0.7098 (mt-10) REVERT: h 302 LEU cc_start: 0.8112 (mt) cc_final: 0.7675 (tp) REVERT: h 322 ASP cc_start: 0.6992 (m-30) cc_final: 0.6756 (m-30) REVERT: h 341 ILE cc_start: 0.7899 (pt) cc_final: 0.7515 (mt) REVERT: h 372 LYS cc_start: 0.8503 (mmtp) cc_final: 0.8223 (mmmm) REVERT: h 390 GLU cc_start: 0.6548 (tt0) cc_final: 0.6153 (mt-10) REVERT: h 391 ARG cc_start: 0.7182 (ptp-170) cc_final: 0.6810 (ptp-170) REVERT: h 422 LYS cc_start: 0.8086 (pptt) cc_final: 0.7315 (pttt) REVERT: h 426 ASP cc_start: 0.7576 (m-30) cc_final: 0.7343 (m-30) REVERT: h 444 LYS cc_start: 0.8376 (tppp) cc_final: 0.8023 (mtpp) REVERT: h 466 ASN cc_start: 0.7391 (m-40) cc_final: 0.6783 (m-40) REVERT: h 501 LEU cc_start: 0.8196 (tp) cc_final: 0.7938 (tp) REVERT: h 504 ILE cc_start: 0.8368 (mt) cc_final: 0.7804 (mt) REVERT: h 508 ASN cc_start: 0.8048 (m110) cc_final: 0.7689 (m110) REVERT: h 512 GLU cc_start: 0.7214 (tt0) cc_final: 0.6901 (tt0) REVERT: p 77 GLU cc_start: 0.7262 (mm-30) cc_final: 0.6908 (mm-30) REVERT: p 147 LYS cc_start: 0.7244 (mmtt) cc_final: 0.6896 (mmtt) REVERT: p 213 LYS cc_start: 0.8451 (mttt) cc_final: 0.7996 (mttt) REVERT: p 214 MET cc_start: 0.7563 (tpt) cc_final: 0.7165 (tpt) REVERT: p 218 GLU cc_start: 0.7830 (mt-10) cc_final: 0.7356 (mt-10) REVERT: p 236 MET cc_start: 0.7482 (mtm) cc_final: 0.7264 (mtm) REVERT: q 20 SER cc_start: 0.8119 (t) cc_final: 0.7832 (p) REVERT: q 25 ASP cc_start: 0.7009 (m-30) cc_final: 0.6682 (m-30) REVERT: q 37 GLU cc_start: 0.6938 (tp30) cc_final: 0.6667 (tp30) REVERT: q 46 MET cc_start: 0.7843 (tpp) cc_final: 0.7518 (tpp) REVERT: q 67 ASP cc_start: 0.7115 (t0) cc_final: 0.6733 (t0) REVERT: q 101 ASN cc_start: 0.7457 (p0) cc_final: 0.7168 (p0) REVERT: q 116 LYS cc_start: 0.8058 (mmmm) cc_final: 0.7680 (ttpp) REVERT: q 118 ILE cc_start: 0.8212 (mm) cc_final: 0.7870 (mm) REVERT: q 162 MET cc_start: 0.6790 (ttt) cc_final: 0.6549 (tpp) REVERT: q 224 LYS cc_start: 0.7525 (mttt) cc_final: 0.7240 (mtpt) REVERT: q 316 TYR cc_start: 0.8584 (m-10) cc_final: 0.8308 (m-10) REVERT: q 326 LYS cc_start: 0.7648 (tmtt) cc_final: 0.7254 (tmtt) REVERT: q 387 ARG cc_start: 0.8073 (mmm-85) cc_final: 0.7748 (mmm-85) REVERT: q 450 LYS cc_start: 0.8043 (OUTLIER) cc_final: 0.7794 (tppp) REVERT: q 457 GLU cc_start: 0.7669 (mm-30) cc_final: 0.7394 (mt-10) REVERT: q 500 ASP cc_start: 0.7532 (t0) cc_final: 0.6257 (p0) REVERT: z 14 ARG cc_start: 0.7304 (ptp90) cc_final: 0.7067 (ttm110) REVERT: z 83 GLN cc_start: 0.7948 (tp40) cc_final: 0.7526 (tp40) REVERT: z 100 GLU cc_start: 0.7430 (tp30) cc_final: 0.6983 (tp30) REVERT: z 128 GLU cc_start: 0.7261 (tp30) cc_final: 0.6939 (tp30) REVERT: z 193 MET cc_start: 0.6702 (mmp) cc_final: 0.6433 (mmp) REVERT: z 195 GLU cc_start: 0.6757 (tt0) cc_final: 0.6087 (tt0) REVERT: z 197 MET cc_start: 0.7192 (mmp) cc_final: 0.6855 (mmp) REVERT: z 213 LEU cc_start: 0.8310 (tp) cc_final: 0.8108 (tt) REVERT: z 227 ARG cc_start: 0.7421 (mmm-85) cc_final: 0.7155 (mmm160) REVERT: z 235 ILE cc_start: 0.6006 (mm) cc_final: 0.5798 (mm) REVERT: z 241 GLU cc_start: 0.7371 (tt0) cc_final: 0.7077 (tt0) REVERT: z 244 LYS cc_start: 0.8466 (pttt) cc_final: 0.8134 (pttt) REVERT: z 246 GLU cc_start: 0.7314 (tt0) cc_final: 0.6317 (tt0) REVERT: z 253 TYR cc_start: 0.8040 (p90) cc_final: 0.7604 (p90) REVERT: z 307 ASP cc_start: 0.7680 (m-30) cc_final: 0.7204 (m-30) REVERT: z 311 LYS cc_start: 0.7072 (mttt) cc_final: 0.6825 (mttt) REVERT: z 337 GLN cc_start: 0.6897 (mm-40) cc_final: 0.6576 (mm-40) REVERT: z 357 GLU cc_start: 0.7333 (mt-10) cc_final: 0.6997 (mt-10) REVERT: z 379 LEU cc_start: 0.7908 (mm) cc_final: 0.7645 (mp) REVERT: z 385 HIS cc_start: 0.7419 (t70) cc_final: 0.6994 (t70) REVERT: z 388 LEU cc_start: 0.8415 (mp) cc_final: 0.8208 (mt) REVERT: z 396 ARG cc_start: 0.7190 (mtp-110) cc_final: 0.6820 (mtp-110) REVERT: z 408 ASP cc_start: 0.7660 (OUTLIER) cc_final: 0.7395 (p0) REVERT: z 426 LEU cc_start: 0.7543 (mt) cc_final: 0.7326 (mm) REVERT: z 441 LYS cc_start: 0.8187 (mttp) cc_final: 0.7637 (mptt) REVERT: z 452 LEU cc_start: 0.8149 (tp) cc_final: 0.7442 (tt) REVERT: z 469 VAL cc_start: 0.7692 (m) cc_final: 0.7461 (p) REVERT: z 475 ASP cc_start: 0.6860 (m-30) cc_final: 0.6490 (m-30) REVERT: z 476 GLU cc_start: 0.6841 (tp30) cc_final: 0.6351 (tp30) REVERT: z 479 ASP cc_start: 0.6829 (p0) cc_final: 0.6531 (p0) REVERT: z 508 ASP cc_start: 0.6893 (m-30) cc_final: 0.6553 (m-30) outliers start: 252 outliers final: 134 residues processed: 2859 average time/residue: 0.7312 time to fit residues: 3438.7122 Evaluate side-chains 2690 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 2532 time to evaluate : 6.038 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 123 THR Chi-restraints excluded: chain A residue 163 SER Chi-restraints excluded: chain A residue 285 VAL Chi-restraints excluded: chain A residue 299 THR Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 495 ARG Chi-restraints excluded: chain B residue 119 THR Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 181 ILE Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 457 SER Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 131 SER Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 264 LEU Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 325 SER Chi-restraints excluded: chain D residue 328 LEU Chi-restraints excluded: chain D residue 400 VAL Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 86 ASP Chi-restraints excluded: chain E residue 93 GLN Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 271 ILE Chi-restraints excluded: chain E residue 296 GLN Chi-restraints excluded: chain E residue 334 LEU Chi-restraints excluded: chain E residue 351 LEU Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 430 VAL Chi-restraints excluded: chain E residue 495 LEU Chi-restraints excluded: chain E residue 512 VAL Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain E residue 522 MET Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 102 GLU Chi-restraints excluded: chain G residue 115 ASN Chi-restraints excluded: chain G residue 155 ILE Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 251 GLU Chi-restraints excluded: chain G residue 253 LYS Chi-restraints excluded: chain G residue 256 GLU Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 308 TYR Chi-restraints excluded: chain G residue 569 SER Chi-restraints excluded: chain G residue 581 LEU Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 111 GLU Chi-restraints excluded: chain H residue 161 CYS Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 118 ILE Chi-restraints excluded: chain Q residue 151 THR Chi-restraints excluded: chain Q residue 177 ILE Chi-restraints excluded: chain Q residue 205 ASP Chi-restraints excluded: chain Q residue 259 THR Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 310 LEU Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Q residue 514 GLU Chi-restraints excluded: chain T residue 73 ILE Chi-restraints excluded: chain T residue 113 VAL Chi-restraints excluded: chain T residue 125 GLU Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 208 TYR Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 240 LEU Chi-restraints excluded: chain T residue 329 GLU Chi-restraints excluded: chain T residue 334 GLN Chi-restraints excluded: chain Z residue 35 THR Chi-restraints excluded: chain Z residue 166 LEU Chi-restraints excluded: chain Z residue 248 ASN Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 142 GLU Chi-restraints excluded: chain a residue 178 ASN Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 287 LYS Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 499 ASN Chi-restraints excluded: chain a residue 528 LEU Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 148 MET Chi-restraints excluded: chain b residue 196 ILE Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 236 THR Chi-restraints excluded: chain b residue 276 ILE Chi-restraints excluded: chain b residue 292 ASP Chi-restraints excluded: chain b residue 307 GLU Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 35 ILE Chi-restraints excluded: chain d residue 39 LEU Chi-restraints excluded: chain d residue 145 SER Chi-restraints excluded: chain d residue 151 VAL Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 292 ILE Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 384 ASN Chi-restraints excluded: chain d residue 478 LEU Chi-restraints excluded: chain e residue 93 GLN Chi-restraints excluded: chain e residue 139 LYS Chi-restraints excluded: chain e residue 177 ARG Chi-restraints excluded: chain e residue 193 VAL Chi-restraints excluded: chain e residue 259 LEU Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 429 VAL Chi-restraints excluded: chain e residue 527 VAL Chi-restraints excluded: chain e residue 536 GLN Chi-restraints excluded: chain g residue 64 ILE Chi-restraints excluded: chain g residue 161 THR Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 270 ASN Chi-restraints excluded: chain g residue 490 LYS Chi-restraints excluded: chain g residue 505 VAL Chi-restraints excluded: chain g residue 527 LEU Chi-restraints excluded: chain h residue 7 THR Chi-restraints excluded: chain h residue 15 GLU Chi-restraints excluded: chain h residue 161 CYS Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain h residue 246 VAL Chi-restraints excluded: chain h residue 250 LEU Chi-restraints excluded: chain h residue 261 VAL Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 327 ILE Chi-restraints excluded: chain h residue 378 LEU Chi-restraints excluded: chain h residue 385 VAL Chi-restraints excluded: chain h residue 437 MET Chi-restraints excluded: chain h residue 479 TYR Chi-restraints excluded: chain h residue 505 ASN Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 256 ILE Chi-restraints excluded: chain q residue 450 LYS Chi-restraints excluded: chain q residue 499 VAL Chi-restraints excluded: chain z residue 33 LEU Chi-restraints excluded: chain z residue 69 GLN Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 245 THR Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 376 CYS Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 903 random chunks: chunk 455 optimal weight: 0.9980 chunk 254 optimal weight: 6.9990 chunk 682 optimal weight: 1.9990 chunk 558 optimal weight: 2.9990 chunk 226 optimal weight: 3.9990 chunk 821 optimal weight: 2.9990 chunk 887 optimal weight: 0.9990 chunk 731 optimal weight: 5.9990 chunk 814 optimal weight: 4.9990 chunk 280 optimal weight: 2.9990 chunk 659 optimal weight: 0.6980 overall best weight: 1.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 88 GLN ** A 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 485 GLN B 271 ASN D 125 GLN E 93 GLN ** E 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 509 ASN G 115 ASN G 286 GLN G 455 ASN ** G 567 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 268 GLN ** H 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 436 GLN ** H 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 188 HIS ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 14 ASN T 43 GLN T 52 ASN ** T 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 94 GLN T 184 ASN ** T 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 226 ASN ** T 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 359 GLN T 423 GLN ** Z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 337 GLN ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 390 GLN a 158 ASN ** b 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 393 GLN b 475 ASN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 59 ASN d 188 ASN e 50 HIS e 138 GLN e 142 HIS e 210 ASN ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 502 GLN e 536 GLN g 62 HIS h 64 ASN h 123 HIS h 174 ASN h 345 HIS ** h 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 363 ASN h 472 HIS p 108 ASN p 175 ASN q 79 HIS q 219 ASN q 373 GLN z 198 GLN ** z 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 356 GLN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7056 moved from start: 0.3988 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 71141 Z= 0.238 Angle : 0.640 10.382 96039 Z= 0.316 Chirality : 0.044 0.228 11394 Planarity : 0.004 0.070 12309 Dihedral : 7.174 147.282 9879 Min Nonbonded Distance : 1.805 Molprobity Statistics. All-atom Clashscore : 9.58 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.79 % Favored : 96.17 % Rotamer: Outliers : 3.90 % Allowed : 16.98 % Favored : 79.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.02 % Twisted Proline : 0.39 % 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: -0.95 (0.08), residues: 9049 helix: 0.22 (0.08), residues: 4323 sheet: -1.10 (0.15), residues: 1037 loop : -1.43 (0.09), residues: 3689 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP H 478 HIS 0.010 0.001 HIS T 28 PHE 0.035 0.002 PHE d 169 TYR 0.022 0.002 TYR T 36 ARG 0.010 0.001 ARG D 380 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3083 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 2782 time to evaluate : 6.297 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 81 LYS cc_start: 0.7953 (mmtp) cc_final: 0.7352 (mttp) REVERT: A 85 GLU cc_start: 0.6703 (mt-10) cc_final: 0.6442 (mt-10) REVERT: A 89 GLN cc_start: 0.7756 (tm-30) cc_final: 0.7226 (tm-30) REVERT: A 107 GLU cc_start: 0.7499 (tp30) cc_final: 0.6777 (tp30) REVERT: A 114 GLU cc_start: 0.7512 (mm-30) cc_final: 0.7188 (mm-30) REVERT: A 130 ARG cc_start: 0.7884 (mtt-85) cc_final: 0.7605 (mtp85) REVERT: A 138 ARG cc_start: 0.7679 (tmt170) cc_final: 0.6834 (tmt170) REVERT: A 139 PHE cc_start: 0.8407 (t80) cc_final: 0.7654 (t80) REVERT: A 142 GLU cc_start: 0.5184 (mt-10) cc_final: 0.4848 (mt-10) REVERT: A 173 SER cc_start: 0.8314 (p) cc_final: 0.8094 (p) REVERT: A 179 MET cc_start: 0.6786 (ptm) cc_final: 0.6193 (ptt) REVERT: A 182 ASP cc_start: 0.7629 (m-30) cc_final: 0.7407 (m-30) REVERT: A 230 SER cc_start: 0.8110 (t) cc_final: 0.7532 (p) REVERT: A 253 LYS cc_start: 0.8475 (mtpt) cc_final: 0.7982 (tptm) REVERT: A 255 ARG cc_start: 0.6788 (ttt-90) cc_final: 0.6263 (ttt180) REVERT: A 271 GLU cc_start: 0.7410 (tt0) cc_final: 0.6899 (tt0) REVERT: A 280 ILE cc_start: 0.8425 (mt) cc_final: 0.8112 (mt) REVERT: A 283 GLU cc_start: 0.7288 (mt-10) cc_final: 0.6758 (mt-10) REVERT: A 322 LYS cc_start: 0.8169 (mppt) cc_final: 0.7761 (mppt) REVERT: A 325 ASP cc_start: 0.7526 (p0) cc_final: 0.6970 (p0) REVERT: A 328 ARG cc_start: 0.8258 (mtm110) cc_final: 0.7757 (mtm-85) REVERT: A 331 ARG cc_start: 0.8165 (mtp85) cc_final: 0.7838 (ttt-90) REVERT: A 365 LYS cc_start: 0.8169 (tppt) cc_final: 0.7872 (tptp) REVERT: A 379 LYS cc_start: 0.8293 (tptm) cc_final: 0.7881 (mmmm) REVERT: A 397 GLU cc_start: 0.7241 (tm-30) cc_final: 0.6796 (tm-30) REVERT: A 398 MET cc_start: 0.7740 (mmm) cc_final: 0.7389 (mtt) REVERT: A 399 GLU cc_start: 0.7239 (tt0) cc_final: 0.6691 (tt0) REVERT: A 401 SER cc_start: 0.8436 (p) cc_final: 0.8184 (p) REVERT: A 450 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7285 (mm-30) REVERT: A 472 GLU cc_start: 0.7550 (tt0) cc_final: 0.7307 (tt0) REVERT: A 476 LYS cc_start: 0.8203 (mttt) cc_final: 0.7771 (mmmm) REVERT: A 529 LYS cc_start: 0.7530 (mttt) cc_final: 0.6532 (mttp) REVERT: A 533 GLU cc_start: 0.7395 (mm-30) cc_final: 0.7003 (mm-30) REVERT: A 542 ASP cc_start: 0.7900 (t0) cc_final: 0.7171 (t0) REVERT: B 17 ASN cc_start: 0.7519 (OUTLIER) cc_final: 0.7314 (p0) REVERT: B 75 LYS cc_start: 0.8334 (mmtp) cc_final: 0.7944 (mmtp) REVERT: B 84 GLN cc_start: 0.8655 (tp40) cc_final: 0.8396 (tp-100) REVERT: B 101 GLU cc_start: 0.7647 (tp30) cc_final: 0.6882 (tp30) REVERT: B 104 ARG cc_start: 0.8143 (ttm-80) cc_final: 0.7654 (ttm110) REVERT: B 105 GLU cc_start: 0.7844 (tp30) cc_final: 0.7401 (tp30) REVERT: B 111 ASP cc_start: 0.7626 (t0) cc_final: 0.7224 (t0) REVERT: B 112 GLN cc_start: 0.7667 (tm-30) cc_final: 0.7312 (tm-30) REVERT: B 133 ASP cc_start: 0.7171 (m-30) cc_final: 0.6680 (m-30) REVERT: B 151 GLU cc_start: 0.7531 (tt0) cc_final: 0.7195 (tt0) REVERT: B 235 ASN cc_start: 0.7792 (m-40) cc_final: 0.7439 (t0) REVERT: B 249 LYS cc_start: 0.7350 (mmmt) cc_final: 0.6816 (mmmt) REVERT: B 254 SER cc_start: 0.8214 (t) cc_final: 0.7566 (m) REVERT: B 257 LYS cc_start: 0.8008 (mtmm) cc_final: 0.7733 (mtmm) REVERT: B 263 LYS cc_start: 0.8496 (tppp) cc_final: 0.8212 (tppp) REVERT: B 344 GLU cc_start: 0.6479 (tt0) cc_final: 0.6196 (tt0) REVERT: B 373 THR cc_start: 0.7252 (p) cc_final: 0.7013 (t) REVERT: B 377 LEU cc_start: 0.7756 (OUTLIER) cc_final: 0.7438 (mt) REVERT: B 379 GLU cc_start: 0.7504 (tp30) cc_final: 0.7213 (tp30) REVERT: B 386 ASP cc_start: 0.6725 (m-30) cc_final: 0.6396 (m-30) REVERT: B 399 ARG cc_start: 0.8104 (mtm110) cc_final: 0.7064 (mtm-85) REVERT: B 409 MET cc_start: 0.7415 (mmt) cc_final: 0.7052 (mmm) REVERT: B 418 GLU cc_start: 0.6926 (mm-30) cc_final: 0.6581 (mm-30) REVERT: B 481 ASP cc_start: 0.7508 (t0) cc_final: 0.7164 (t70) REVERT: B 499 SER cc_start: 0.8764 (t) cc_final: 0.8264 (p) REVERT: B 513 ASN cc_start: 0.8296 (t0) cc_final: 0.7869 (t0) REVERT: B 518 ARG cc_start: 0.7458 (mtp85) cc_final: 0.7244 (mtp85) REVERT: D 44 MET cc_start: 0.7482 (mmm) cc_final: 0.6704 (mmm) REVERT: D 45 ASP cc_start: 0.6974 (m-30) cc_final: 0.6633 (m-30) REVERT: D 71 LEU cc_start: 0.8266 (mt) cc_final: 0.7909 (mt) REVERT: D 98 ILE cc_start: 0.8069 (tt) cc_final: 0.7651 (pt) REVERT: D 108 GLU cc_start: 0.7214 (tt0) cc_final: 0.6969 (tt0) REVERT: D 130 ARG cc_start: 0.8034 (tpt90) cc_final: 0.7707 (tpt170) REVERT: D 192 ASN cc_start: 0.7176 (t0) cc_final: 0.6764 (t0) REVERT: D 213 VAL cc_start: 0.7713 (p) cc_final: 0.7436 (m) REVERT: D 217 GLN cc_start: 0.7831 (mp10) cc_final: 0.7597 (mp10) REVERT: D 231 LYS cc_start: 0.8143 (pttm) cc_final: 0.7858 (ttpp) REVERT: D 237 ILE cc_start: 0.7415 (mm) cc_final: 0.7193 (mt) REVERT: D 249 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.7131 (pt0) REVERT: D 258 ARG cc_start: 0.7739 (ptp90) cc_final: 0.7432 (mtm-85) REVERT: D 262 LYS cc_start: 0.7815 (mttt) cc_final: 0.7268 (mmtm) REVERT: D 265 LYS cc_start: 0.8279 (mttt) cc_final: 0.7928 (tttt) REVERT: D 266 GLU cc_start: 0.7722 (mm-30) cc_final: 0.7064 (mm-30) REVERT: D 290 LYS cc_start: 0.7664 (mttp) cc_final: 0.7275 (mtpp) REVERT: D 317 GLU cc_start: 0.6967 (OUTLIER) cc_final: 0.5523 (tm-30) REVERT: D 320 GLU cc_start: 0.7247 (mt-10) cc_final: 0.6578 (mt-10) REVERT: D 326 LYS cc_start: 0.8611 (ttpt) cc_final: 0.8401 (ttmm) REVERT: D 331 LYS cc_start: 0.8005 (mttt) cc_final: 0.7625 (mtpp) REVERT: D 348 ASP cc_start: 0.6787 (m-30) cc_final: 0.6354 (m-30) REVERT: D 351 GLU cc_start: 0.7386 (tt0) cc_final: 0.7114 (tt0) REVERT: D 389 GLU cc_start: 0.7473 (tp30) cc_final: 0.6858 (tp30) REVERT: D 420 GLU cc_start: 0.7476 (tp30) cc_final: 0.7124 (tp30) REVERT: D 426 SER cc_start: 0.8078 (t) cc_final: 0.7398 (t) REVERT: D 427 LYS cc_start: 0.8281 (tttt) cc_final: 0.7199 (ttpp) REVERT: D 430 ARG cc_start: 0.7814 (ptp90) cc_final: 0.7201 (mtm-85) REVERT: D 442 GLU cc_start: 0.7346 (mm-30) cc_final: 0.7145 (mm-30) REVERT: D 456 GLU cc_start: 0.6855 (tp30) cc_final: 0.6139 (tp30) REVERT: D 461 ASN cc_start: 0.8017 (t0) cc_final: 0.7810 (t0) REVERT: D 472 LYS cc_start: 0.8024 (mmtt) cc_final: 0.7608 (mtmm) REVERT: D 477 GLU cc_start: 0.7095 (mm-30) cc_final: 0.6766 (mm-30) REVERT: D 497 ILE cc_start: 0.8093 (mt) cc_final: 0.7807 (mm) REVERT: D 501 VAL cc_start: 0.8353 (m) cc_final: 0.8050 (t) REVERT: D 513 GLU cc_start: 0.7404 (mt-10) cc_final: 0.7197 (mt-10) REVERT: E 39 LYS cc_start: 0.7854 (mttm) cc_final: 0.7476 (ptmt) REVERT: E 82 THR cc_start: 0.8271 (OUTLIER) cc_final: 0.7859 (p) REVERT: E 83 ILE cc_start: 0.8664 (mt) cc_final: 0.8284 (tt) REVERT: E 95 GLU cc_start: 0.6914 (tt0) cc_final: 0.6706 (tt0) REVERT: E 117 ASP cc_start: 0.6995 (t0) cc_final: 0.6614 (t0) REVERT: E 127 SER cc_start: 0.8071 (m) cc_final: 0.7242 (p) REVERT: E 131 ASP cc_start: 0.7440 (m-30) cc_final: 0.7162 (m-30) REVERT: E 151 ASP cc_start: 0.6653 (m-30) cc_final: 0.6220 (m-30) REVERT: E 152 GLU cc_start: 0.7182 (mm-30) cc_final: 0.6811 (mm-30) REVERT: E 160 LYS cc_start: 0.7544 (ttpp) cc_final: 0.7081 (ttpp) REVERT: E 163 GLU cc_start: 0.7581 (mt-10) cc_final: 0.7264 (mt-10) REVERT: E 173 ASP cc_start: 0.7962 (m-30) cc_final: 0.7575 (m-30) REVERT: E 203 MET cc_start: 0.6847 (tmm) cc_final: 0.6435 (ttm) REVERT: E 243 VAL cc_start: 0.7853 (t) cc_final: 0.7396 (p) REVERT: E 284 LYS cc_start: 0.7907 (ptmt) cc_final: 0.7476 (ptmm) REVERT: E 286 LYS cc_start: 0.7815 (mtmt) cc_final: 0.7409 (mtmm) REVERT: E 289 ILE cc_start: 0.8516 (mt) cc_final: 0.8240 (mt) REVERT: E 295 TYR cc_start: 0.8726 (t80) cc_final: 0.7890 (t80) REVERT: E 302 GLU cc_start: 0.7671 (tt0) cc_final: 0.7348 (tt0) REVERT: E 305 LYS cc_start: 0.8413 (mmpt) cc_final: 0.7921 (mmmm) REVERT: E 307 LYS cc_start: 0.7873 (ttmm) cc_final: 0.7345 (mmmm) REVERT: E 308 GLU cc_start: 0.7732 (tt0) cc_final: 0.7254 (tt0) REVERT: E 311 ASP cc_start: 0.7085 (m-30) cc_final: 0.6574 (m-30) REVERT: E 314 LYS cc_start: 0.8058 (tppp) cc_final: 0.7671 (tppp) REVERT: E 330 GLU cc_start: 0.7639 (mt-10) cc_final: 0.6996 (mt-10) REVERT: E 350 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7386 (mm-30) REVERT: E 402 LYS cc_start: 0.8031 (mtmt) cc_final: 0.7813 (mtmt) REVERT: E 420 GLU cc_start: 0.6981 (mt-10) cc_final: 0.6253 (mt-10) REVERT: E 421 ARG cc_start: 0.7379 (ptp90) cc_final: 0.6993 (mtm110) REVERT: E 426 SER cc_start: 0.8124 (t) cc_final: 0.7871 (p) REVERT: E 457 GLU cc_start: 0.7510 (mm-30) cc_final: 0.6907 (mm-30) REVERT: E 461 GLN cc_start: 0.7957 (tm-30) cc_final: 0.7112 (tm-30) REVERT: E 466 GLN cc_start: 0.8006 (tt0) cc_final: 0.7443 (pm20) REVERT: E 512 VAL cc_start: 0.7907 (OUTLIER) cc_final: 0.7613 (p) REVERT: E 523 LYS cc_start: 0.8231 (mttt) cc_final: 0.7658 (mttt) REVERT: E 528 VAL cc_start: 0.7492 (t) cc_final: 0.7087 (m) REVERT: E 544 LEU cc_start: 0.7968 (tt) cc_final: 0.7766 (tp) REVERT: G 44 MET cc_start: 0.8010 (mmm) cc_final: 0.7301 (mmm) REVERT: G 64 ILE cc_start: 0.8300 (mt) cc_final: 0.7818 (mm) REVERT: G 67 GLU cc_start: 0.7313 (mm-30) cc_final: 0.6879 (mm-30) REVERT: G 69 ASP cc_start: 0.7738 (t0) cc_final: 0.7453 (t0) REVERT: G 80 GLU cc_start: 0.6973 (mm-30) cc_final: 0.6611 (mm-30) REVERT: G 81 LEU cc_start: 0.7591 (mt) cc_final: 0.7317 (mt) REVERT: G 86 ASP cc_start: 0.7906 (t0) cc_final: 0.6808 (t0) REVERT: G 87 GLU cc_start: 0.6635 (mp0) cc_final: 0.5850 (mp0) REVERT: G 98 ILE cc_start: 0.8537 (tt) cc_final: 0.7796 (tp) REVERT: G 102 GLU cc_start: 0.7074 (OUTLIER) cc_final: 0.6357 (mp0) REVERT: G 110 TYR cc_start: 0.7671 (m-10) cc_final: 0.6977 (m-10) REVERT: G 114 LYS cc_start: 0.8469 (ptpt) cc_final: 0.8130 (ptpp) REVERT: G 134 GLU cc_start: 0.6795 (tp30) cc_final: 0.6418 (tp30) REVERT: G 138 GLN cc_start: 0.6724 (mm-40) cc_final: 0.6253 (mm-40) REVERT: G 151 MET cc_start: 0.8031 (tpp) cc_final: 0.7810 (mmt) REVERT: G 152 LYS cc_start: 0.7861 (mttt) cc_final: 0.7633 (mttt) REVERT: G 171 MET cc_start: 0.7774 (mmp) cc_final: 0.7410 (mmm) REVERT: G 173 GLU cc_start: 0.7371 (tp30) cc_final: 0.6531 (tp30) REVERT: G 221 LYS cc_start: 0.7885 (tptm) cc_final: 0.7539 (tptm) REVERT: G 253 LYS cc_start: 0.7461 (OUTLIER) cc_final: 0.6954 (mptp) REVERT: G 260 ASN cc_start: 0.8236 (t0) cc_final: 0.7570 (t0) REVERT: G 264 GLU cc_start: 0.7834 (mt-10) cc_final: 0.7551 (mt-10) REVERT: G 279 GLN cc_start: 0.7521 (mm110) cc_final: 0.6853 (mm-40) REVERT: G 281 GLN cc_start: 0.7841 (mm-40) cc_final: 0.7413 (tp40) REVERT: G 319 ARG cc_start: 0.7962 (ptp90) cc_final: 0.7724 (ptp-170) REVERT: G 356 LYS cc_start: 0.5973 (tmmt) cc_final: 0.5728 (tmmt) REVERT: G 370 ASN cc_start: 0.6611 (t0) cc_final: 0.6366 (t0) REVERT: G 435 LYS cc_start: 0.7902 (mmmm) cc_final: 0.7548 (mmmm) REVERT: G 451 GLU cc_start: 0.7531 (tp30) cc_final: 0.6833 (tp30) REVERT: G 457 GLN cc_start: 0.8010 (OUTLIER) cc_final: 0.7797 (mp10) REVERT: G 464 ARG cc_start: 0.7495 (mtm180) cc_final: 0.7252 (mtp85) REVERT: G 480 GLU cc_start: 0.7891 (mp0) cc_final: 0.7431 (mp0) REVERT: G 493 GLN cc_start: 0.7028 (mp10) cc_final: 0.6598 (mp10) REVERT: G 503 GLN cc_start: 0.7232 (tm-30) cc_final: 0.6415 (tm-30) REVERT: G 510 GLU cc_start: 0.6887 (pt0) cc_final: 0.6486 (pt0) REVERT: G 578 CYS cc_start: 0.7773 (m) cc_final: 0.7333 (m) REVERT: H 38 GLU cc_start: 0.7383 (tp30) cc_final: 0.7072 (tp30) REVERT: H 63 SER cc_start: 0.8213 (t) cc_final: 0.7277 (m) REVERT: H 71 LYS cc_start: 0.7897 (tppp) cc_final: 0.7569 (ttmm) REVERT: H 72 LEU cc_start: 0.8658 (mm) cc_final: 0.8115 (mm) REVERT: H 107 GLU cc_start: 0.7650 (tp30) cc_final: 0.6414 (tp30) REVERT: H 111 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7208 (mp0) REVERT: H 122 SER cc_start: 0.8167 (m) cc_final: 0.7668 (p) REVERT: H 131 LYS cc_start: 0.8362 (tmmt) cc_final: 0.7948 (tptm) REVERT: H 138 GLU cc_start: 0.7345 (mt-10) cc_final: 0.7126 (mt-10) REVERT: H 161 CYS cc_start: 0.7296 (m) cc_final: 0.6924 (m) REVERT: H 247 GLU cc_start: 0.7292 (tt0) cc_final: 0.6875 (tt0) REVERT: H 249 GLU cc_start: 0.7091 (pt0) cc_final: 0.6324 (pt0) REVERT: H 258 GLU cc_start: 0.5232 (tt0) cc_final: 0.4842 (tt0) REVERT: H 280 GLU cc_start: 0.7739 (tp30) cc_final: 0.7044 (tp30) REVERT: H 305 GLN cc_start: 0.7065 (tp-100) cc_final: 0.6396 (tp-100) REVERT: H 324 ASN cc_start: 0.7671 (m-40) cc_final: 0.7394 (t0) REVERT: H 326 VAL cc_start: 0.8418 (t) cc_final: 0.7999 (p) REVERT: H 356 GLN cc_start: 0.7709 (tp40) cc_final: 0.7091 (tp40) REVERT: H 391 ARG cc_start: 0.7867 (mtt90) cc_final: 0.7211 (mtt90) REVERT: H 395 ASP cc_start: 0.6688 (m-30) cc_final: 0.6366 (m-30) REVERT: H 401 LYS cc_start: 0.8211 (tttt) cc_final: 0.7878 (ttmt) REVERT: H 407 LYS cc_start: 0.8565 (mptt) cc_final: 0.8237 (mmtm) REVERT: H 421 SER cc_start: 0.8562 (m) cc_final: 0.8182 (p) REVERT: H 422 LYS cc_start: 0.6810 (tttt) cc_final: 0.6330 (ttmt) REVERT: H 444 LYS cc_start: 0.8219 (pttp) cc_final: 0.7987 (pttp) REVERT: H 449 ILE cc_start: 0.8249 (mm) cc_final: 0.8024 (mt) REVERT: H 453 LEU cc_start: 0.8718 (OUTLIER) cc_final: 0.8497 (mt) REVERT: H 463 GLU cc_start: 0.7176 (tt0) cc_final: 0.6819 (tt0) REVERT: H 467 LYS cc_start: 0.8463 (mmmm) cc_final: 0.8110 (mmmm) REVERT: H 482 VAL cc_start: 0.7945 (t) cc_final: 0.7485 (m) REVERT: H 494 LYS cc_start: 0.6997 (mmtm) cc_final: 0.6655 (mmtm) REVERT: H 498 GLU cc_start: 0.7447 (tt0) cc_final: 0.7165 (tt0) REVERT: H 521 ASP cc_start: 0.7859 (p0) cc_final: 0.7568 (p0) REVERT: Q 23 ASN cc_start: 0.6983 (p0) cc_final: 0.6758 (p0) REVERT: Q 44 THR cc_start: 0.7937 (p) cc_final: 0.7718 (m) REVERT: Q 52 ASN cc_start: 0.8290 (m-40) cc_final: 0.7856 (m110) REVERT: Q 57 ASN cc_start: 0.7426 (m-40) cc_final: 0.7068 (p0) REVERT: Q 61 LYS cc_start: 0.8471 (tttm) cc_final: 0.7895 (tttm) REVERT: Q 90 GLU cc_start: 0.7137 (tp30) cc_final: 0.6578 (tp30) REVERT: Q 140 LYS cc_start: 0.7815 (ttmm) cc_final: 0.7475 (ttmm) REVERT: Q 141 GLU cc_start: 0.7406 (mm-30) cc_final: 0.7118 (mm-30) REVERT: Q 167 ILE cc_start: 0.7740 (pt) cc_final: 0.7372 (mm) REVERT: Q 179 SER cc_start: 0.8681 (m) cc_final: 0.8184 (p) REVERT: Q 180 GLU cc_start: 0.8124 (mm-30) cc_final: 0.7540 (mm-30) REVERT: Q 222 VAL cc_start: 0.8891 (t) cc_final: 0.8675 (p) REVERT: Q 254 LEU cc_start: 0.7590 (mt) cc_final: 0.7325 (mm) REVERT: Q 260 GLU cc_start: 0.6215 (pt0) cc_final: 0.5305 (pm20) REVERT: Q 265 VAL cc_start: 0.7441 (m) cc_final: 0.7011 (t) REVERT: Q 271 GLN cc_start: 0.8021 (tp40) cc_final: 0.7742 (tp40) REVERT: Q 278 LYS cc_start: 0.8503 (mttt) cc_final: 0.8242 (mttt) REVERT: Q 287 MET cc_start: 0.7249 (mmp) cc_final: 0.6975 (mmp) REVERT: Q 288 MET cc_start: 0.7985 (mmt) cc_final: 0.7350 (mmm) REVERT: Q 293 ASP cc_start: 0.7564 (m-30) cc_final: 0.7065 (m-30) REVERT: Q 327 PHE cc_start: 0.8291 (m-10) cc_final: 0.8073 (m-10) REVERT: Q 330 ARG cc_start: 0.7612 (mtp180) cc_final: 0.7305 (mtp180) REVERT: Q 333 CYS cc_start: 0.8078 (m) cc_final: 0.7337 (p) REVERT: Q 334 ARG cc_start: 0.7780 (mtp180) cc_final: 0.7526 (mtp180) REVERT: Q 359 LYS cc_start: 0.7512 (mmmt) cc_final: 0.6770 (tppt) REVERT: Q 362 GLU cc_start: 0.6120 (mm-30) cc_final: 0.5060 (mm-30) REVERT: Q 395 ASP cc_start: 0.7234 (m-30) cc_final: 0.6933 (m-30) REVERT: Q 396 ASP cc_start: 0.6685 (t70) cc_final: 0.6484 (t0) REVERT: Q 429 GLU cc_start: 0.7894 (tp30) cc_final: 0.7160 (tp30) REVERT: Q 436 LYS cc_start: 0.7895 (mtpt) cc_final: 0.7549 (mttt) REVERT: Q 446 GLN cc_start: 0.7735 (tm-30) cc_final: 0.7519 (tm-30) REVERT: Q 465 GLU cc_start: 0.7305 (tm-30) cc_final: 0.6699 (tm-30) REVERT: Q 473 GLU cc_start: 0.7303 (pm20) cc_final: 0.7098 (pm20) REVERT: Q 477 ASN cc_start: 0.8515 (t0) cc_final: 0.8066 (t0) REVERT: Q 511 ASP cc_start: 0.6768 (m-30) cc_final: 0.6290 (m-30) REVERT: Q 518 TYR cc_start: 0.8019 (m-80) cc_final: 0.7506 (m-80) REVERT: Q 543 GLN cc_start: 0.8217 (tt0) cc_final: 0.7959 (tt0) REVERT: T 3 GLU cc_start: 0.6666 (pp20) cc_final: 0.6453 (pp20) REVERT: T 11 GLN cc_start: 0.8036 (tm-30) cc_final: 0.7591 (tm-30) REVERT: T 15 GLN cc_start: 0.8022 (mm110) cc_final: 0.7760 (mm110) REVERT: T 33 ASN cc_start: 0.7608 (m-40) cc_final: 0.7254 (m-40) REVERT: T 50 TYR cc_start: 0.7899 (m-80) cc_final: 0.7468 (m-80) REVERT: T 92 PHE cc_start: 0.7212 (p90) cc_final: 0.6987 (p90) REVERT: T 99 ASN cc_start: 0.8236 (t0) cc_final: 0.7676 (t0) REVERT: T 101 TRP cc_start: 0.7992 (t60) cc_final: 0.7491 (t60) REVERT: T 108 GLU cc_start: 0.7025 (mp0) cc_final: 0.6707 (mp0) REVERT: T 111 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7485 (mm-30) REVERT: T 134 GLN cc_start: 0.6980 (mt0) cc_final: 0.6650 (mt0) REVERT: T 198 GLU cc_start: 0.7277 (pt0) cc_final: 0.7040 (pt0) REVERT: T 227 ASN cc_start: 0.7712 (t0) cc_final: 0.7358 (t0) REVERT: T 241 ARG cc_start: 0.7246 (mtm110) cc_final: 0.6917 (mtm180) REVERT: T 253 LEU cc_start: 0.8662 (mt) cc_final: 0.8360 (mt) REVERT: T 262 ARG cc_start: 0.7082 (mmt180) cc_final: 0.6305 (mmt180) REVERT: T 288 GLU cc_start: 0.7721 (tp30) cc_final: 0.7342 (tp30) REVERT: T 289 LEU cc_start: 0.8593 (mm) cc_final: 0.8296 (mt) REVERT: T 312 THR cc_start: 0.8551 (OUTLIER) cc_final: 0.8339 (p) REVERT: T 316 PHE cc_start: 0.7486 (m-10) cc_final: 0.7253 (m-80) REVERT: T 327 GLU cc_start: 0.7601 (mt-10) cc_final: 0.7083 (mt-10) REVERT: T 376 GLU cc_start: 0.7222 (mm-30) cc_final: 0.6864 (mm-30) REVERT: T 384 GLN cc_start: 0.7957 (mm-40) cc_final: 0.7645 (mm-40) REVERT: T 404 ASP cc_start: 0.7340 (m-30) cc_final: 0.6677 (m-30) REVERT: T 405 GLU cc_start: 0.7088 (tp30) cc_final: 0.6595 (tp30) REVERT: T 421 GLU cc_start: 0.7213 (mt-10) cc_final: 0.6484 (tt0) REVERT: T 424 GLN cc_start: 0.7041 (mt0) cc_final: 0.6322 (mp10) REVERT: T 425 TYR cc_start: 0.7035 (OUTLIER) cc_final: 0.6490 (m-80) REVERT: Z 31 SER cc_start: 0.8375 (t) cc_final: 0.8013 (p) REVERT: Z 42 THR cc_start: 0.7585 (p) cc_final: 0.7299 (t) REVERT: Z 45 MET cc_start: 0.7279 (ptp) cc_final: 0.7014 (mtm) REVERT: Z 83 GLN cc_start: 0.8475 (tm-30) cc_final: 0.8210 (tm-30) REVERT: Z 104 GLN cc_start: 0.9016 (tp40) cc_final: 0.8395 (mm-40) REVERT: Z 128 GLU cc_start: 0.6938 (mm-30) cc_final: 0.6690 (mm-30) REVERT: Z 135 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7369 (mt-10) REVERT: Z 170 LEU cc_start: 0.8556 (tt) cc_final: 0.8288 (tp) REVERT: Z 173 ILE cc_start: 0.8029 (mm) cc_final: 0.7826 (mm) REVERT: Z 205 LYS cc_start: 0.8415 (mppt) cc_final: 0.8055 (mppt) REVERT: Z 206 ASP cc_start: 0.7406 (m-30) cc_final: 0.6994 (m-30) REVERT: Z 210 ILE cc_start: 0.8199 (mt) cc_final: 0.7920 (mm) REVERT: Z 241 GLU cc_start: 0.7225 (pt0) cc_final: 0.6993 (pt0) REVERT: Z 273 LYS cc_start: 0.8152 (mttm) cc_final: 0.7850 (mttm) REVERT: Z 298 GLN cc_start: 0.7281 (tt0) cc_final: 0.6881 (tt0) REVERT: Z 299 LYS cc_start: 0.6923 (OUTLIER) cc_final: 0.6359 (ptpp) REVERT: Z 302 ASP cc_start: 0.7565 (t70) cc_final: 0.7137 (t70) REVERT: Z 304 MET cc_start: 0.7833 (tpt) cc_final: 0.7277 (tpt) REVERT: Z 319 ARG cc_start: 0.7611 (tpp80) cc_final: 0.7402 (tpp80) REVERT: Z 322 ARG cc_start: 0.7449 (mmm160) cc_final: 0.6985 (mmm-85) REVERT: Z 326 GLU cc_start: 0.7168 (mt-10) cc_final: 0.6968 (mt-10) REVERT: Z 335 GLU cc_start: 0.7024 (mt-10) cc_final: 0.6665 (mt-10) REVERT: Z 337 GLN cc_start: 0.6964 (tp40) cc_final: 0.6599 (tp40) REVERT: Z 357 GLU cc_start: 0.6345 (tm-30) cc_final: 0.6121 (tm-30) REVERT: Z 364 PHE cc_start: 0.7984 (m-80) cc_final: 0.7581 (m-80) REVERT: Z 374 LYS cc_start: 0.8126 (mmtt) cc_final: 0.7749 (mmtt) REVERT: Z 445 GLU cc_start: 0.7061 (tp30) cc_final: 0.6689 (tp30) REVERT: Z 452 LEU cc_start: 0.8271 (OUTLIER) cc_final: 0.8041 (mm) REVERT: Z 468 ASP cc_start: 0.7509 (m-30) cc_final: 0.7144 (m-30) REVERT: Z 476 GLU cc_start: 0.6675 (tp30) cc_final: 0.5908 (tp30) REVERT: Z 507 TRP cc_start: 0.8108 (m100) cc_final: 0.7906 (m100) REVERT: a 18 GLU cc_start: 0.7173 (tt0) cc_final: 0.6723 (tt0) REVERT: a 93 GLU cc_start: 0.5724 (mp0) cc_final: 0.5198 (mp0) REVERT: a 107 GLU cc_start: 0.7235 (tp30) cc_final: 0.6419 (tp30) REVERT: a 138 ARG cc_start: 0.7464 (mtm110) cc_final: 0.7255 (ttm-80) REVERT: a 139 PHE cc_start: 0.8212 (t80) cc_final: 0.7916 (t80) REVERT: a 164 MET cc_start: 0.7635 (mmm) cc_final: 0.7420 (mmm) REVERT: a 188 LYS cc_start: 0.8203 (ptmt) cc_final: 0.7886 (ptmt) REVERT: a 197 LYS cc_start: 0.8501 (mmmm) cc_final: 0.8293 (tppp) REVERT: a 226 CYS cc_start: 0.7964 (t) cc_final: 0.7526 (m) REVERT: a 236 ARG cc_start: 0.7303 (ttt-90) cc_final: 0.7009 (ttt-90) REVERT: a 269 GLN cc_start: 0.7344 (mp10) cc_final: 0.7017 (mp10) REVERT: a 283 GLU cc_start: 0.7199 (mt-10) cc_final: 0.6967 (mt-10) REVERT: a 286 LYS cc_start: 0.7325 (mmmt) cc_final: 0.6854 (mmtm) REVERT: a 298 THR cc_start: 0.7866 (m) cc_final: 0.7376 (t) REVERT: a 309 GLU cc_start: 0.7225 (mm-30) cc_final: 0.6806 (mm-30) REVERT: a 360 GLU cc_start: 0.7271 (tt0) cc_final: 0.6845 (tt0) REVERT: a 362 VAL cc_start: 0.8309 (t) cc_final: 0.7782 (m) REVERT: a 372 ILE cc_start: 0.8792 (mt) cc_final: 0.8539 (mm) REVERT: a 373 LEU cc_start: 0.8340 (mm) cc_final: 0.8083 (mp) REVERT: a 382 SER cc_start: 0.8252 (p) cc_final: 0.7982 (m) REVERT: a 399 GLU cc_start: 0.7130 (tt0) cc_final: 0.6830 (tt0) REVERT: a 476 LYS cc_start: 0.7684 (mtmt) cc_final: 0.7132 (mmmt) REVERT: a 479 SER cc_start: 0.7981 (t) cc_final: 0.7772 (p) REVERT: a 532 LEU cc_start: 0.8375 (tt) cc_final: 0.8118 (tt) REVERT: a 546 THR cc_start: 0.8105 (t) cc_final: 0.7802 (p) REVERT: b 3 VAL cc_start: 0.8863 (m) cc_final: 0.8590 (p) REVERT: b 5 ILE cc_start: 0.8380 (tp) cc_final: 0.8021 (tp) REVERT: b 31 ASP cc_start: 0.7363 (m-30) cc_final: 0.7116 (m-30) REVERT: b 59 ASP cc_start: 0.6621 (m-30) cc_final: 0.6219 (m-30) REVERT: b 84 GLN cc_start: 0.7919 (tp40) cc_final: 0.7610 (tp40) REVERT: b 87 GLU cc_start: 0.7502 (tp30) cc_final: 0.7185 (tp30) REVERT: b 101 GLU cc_start: 0.7408 (mm-30) cc_final: 0.7151 (mm-30) REVERT: b 105 GLU cc_start: 0.7822 (mm-30) cc_final: 0.7450 (mm-30) REVERT: b 118 GLN cc_start: 0.8368 (mm-40) cc_final: 0.7860 (mm-40) REVERT: b 122 GLU cc_start: 0.7777 (mt-10) cc_final: 0.7286 (mt-10) REVERT: b 133 ASP cc_start: 0.7543 (m-30) cc_final: 0.7091 (m-30) REVERT: b 189 ASN cc_start: 0.8229 (t0) cc_final: 0.7881 (t0) REVERT: b 205 ASP cc_start: 0.7800 (m-30) cc_final: 0.7273 (m-30) REVERT: b 210 GLU cc_start: 0.6780 (tm-30) cc_final: 0.5906 (tm-30) REVERT: b 213 ILE cc_start: 0.8629 (tt) cc_final: 0.8335 (pt) REVERT: b 239 ASP cc_start: 0.7559 (p0) cc_final: 0.7277 (p0) REVERT: b 242 LYS cc_start: 0.7781 (mtpt) cc_final: 0.7429 (mtpt) REVERT: b 249 LYS cc_start: 0.7229 (mmmt) cc_final: 0.7029 (mmmt) REVERT: b 257 LYS cc_start: 0.6810 (pttp) cc_final: 0.6578 (ptpt) REVERT: b 275 LYS cc_start: 0.8289 (ttmt) cc_final: 0.7975 (ttmm) REVERT: b 296 GLN cc_start: 0.8071 (tm-30) cc_final: 0.7826 (tm-30) REVERT: b 312 GLU cc_start: 0.7715 (pt0) cc_final: 0.7366 (pt0) REVERT: b 330 ASP cc_start: 0.8334 (m-30) cc_final: 0.8106 (m-30) REVERT: b 381 GLU cc_start: 0.7366 (tt0) cc_final: 0.7029 (tt0) REVERT: b 393 GLN cc_start: 0.7967 (mm110) cc_final: 0.7666 (mm110) REVERT: b 418 GLU cc_start: 0.7155 (mm-30) cc_final: 0.6710 (mm-30) REVERT: b 420 GLN cc_start: 0.8073 (mt0) cc_final: 0.7827 (mp10) REVERT: b 439 GLN cc_start: 0.8078 (mm110) cc_final: 0.7702 (tp40) REVERT: b 443 ILE cc_start: 0.7820 (mt) cc_final: 0.7460 (mt) REVERT: b 446 ASP cc_start: 0.7500 (m-30) cc_final: 0.7100 (m-30) REVERT: b 460 ARG cc_start: 0.7862 (ttt180) cc_final: 0.7642 (ttt180) REVERT: b 468 SER cc_start: 0.8078 (p) cc_final: 0.7814 (m) REVERT: b 495 ARG cc_start: 0.7716 (ttt90) cc_final: 0.7237 (ttm-80) REVERT: b 507 VAL cc_start: 0.8141 (t) cc_final: 0.7831 (m) REVERT: d 10 THR cc_start: 0.6419 (OUTLIER) cc_final: 0.6114 (m) REVERT: d 15 GLU cc_start: 0.6786 (pt0) cc_final: 0.6504 (pt0) REVERT: d 33 ASP cc_start: 0.6887 (m-30) cc_final: 0.6664 (m-30) REVERT: d 44 MET cc_start: 0.8321 (mmm) cc_final: 0.7227 (mmm) REVERT: d 45 ASP cc_start: 0.6628 (t0) cc_final: 0.6209 (t0) REVERT: d 68 MET cc_start: 0.7676 (mtt) cc_final: 0.7428 (mtp) REVERT: d 71 LEU cc_start: 0.8411 (mt) cc_final: 0.8147 (mm) REVERT: d 85 GLN cc_start: 0.8498 (tp40) cc_final: 0.8297 (tp-100) REVERT: d 176 ASP cc_start: 0.7726 (m-30) cc_final: 0.7256 (m-30) REVERT: d 206 ASP cc_start: 0.7440 (m-30) cc_final: 0.7114 (m-30) REVERT: d 210 ILE cc_start: 0.8293 (mm) cc_final: 0.7967 (mt) REVERT: d 213 VAL cc_start: 0.8422 (t) cc_final: 0.8083 (p) REVERT: d 234 ILE cc_start: 0.8068 (mp) cc_final: 0.7858 (mp) REVERT: d 307 LYS cc_start: 0.8469 (mmtp) cc_final: 0.8257 (mmtp) REVERT: d 331 LYS cc_start: 0.8036 (mmmt) cc_final: 0.7718 (mmmt) REVERT: d 333 ILE cc_start: 0.8128 (mm) cc_final: 0.7798 (mm) REVERT: d 335 ASP cc_start: 0.7443 (t0) cc_final: 0.7103 (t70) REVERT: d 352 GLU cc_start: 0.7045 (tt0) cc_final: 0.6799 (tt0) REVERT: d 389 GLU cc_start: 0.7231 (tp30) cc_final: 0.6637 (tp30) REVERT: d 421 ILE cc_start: 0.8251 (mm) cc_final: 0.8044 (mm) REVERT: d 425 LEU cc_start: 0.8336 (mt) cc_final: 0.7997 (mt) REVERT: d 445 SER cc_start: 0.8479 (m) cc_final: 0.8270 (t) REVERT: d 448 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7375 (mt-10) REVERT: d 456 GLU cc_start: 0.7257 (mm-30) cc_final: 0.6658 (mm-30) REVERT: d 468 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7233 (mt-10) REVERT: d 472 LYS cc_start: 0.7523 (mtpt) cc_final: 0.7082 (mtpt) REVERT: d 505 THR cc_start: 0.8230 (m) cc_final: 0.8030 (p) REVERT: d 513 GLU cc_start: 0.7469 (mm-30) cc_final: 0.7243 (mm-30) REVERT: e 34 ASP cc_start: 0.6406 (t0) cc_final: 0.6089 (t0) REVERT: e 38 LYS cc_start: 0.8050 (mttm) cc_final: 0.7770 (mtmm) REVERT: e 39 LYS cc_start: 0.8267 (mttt) cc_final: 0.7879 (mttt) REVERT: e 62 LYS cc_start: 0.8426 (ttmm) cc_final: 0.8204 (tttm) REVERT: e 95 GLU cc_start: 0.7298 (mt-10) cc_final: 0.7069 (mt-10) REVERT: e 96 LEU cc_start: 0.8480 (mp) cc_final: 0.8211 (mt) REVERT: e 151 ASP cc_start: 0.7676 (t0) cc_final: 0.7217 (t0) REVERT: e 159 SER cc_start: 0.8198 (t) cc_final: 0.7905 (p) REVERT: e 163 GLU cc_start: 0.7882 (tt0) cc_final: 0.7662 (tt0) REVERT: e 179 PHE cc_start: 0.8162 (OUTLIER) cc_final: 0.7449 (t80) REVERT: e 181 LEU cc_start: 0.8262 (mm) cc_final: 0.7901 (mt) REVERT: e 185 LYS cc_start: 0.7951 (mttt) cc_final: 0.7573 (mttt) REVERT: e 200 PHE cc_start: 0.7220 (t80) cc_final: 0.6843 (t80) REVERT: e 202 GLU cc_start: 0.7543 (mm-30) cc_final: 0.7298 (mm-30) REVERT: e 206 GLU cc_start: 0.7356 (mm-30) cc_final: 0.6859 (mm-30) REVERT: e 229 ARG cc_start: 0.7864 (ttm-80) cc_final: 0.7295 (tpp80) REVERT: e 235 SER cc_start: 0.8657 (m) cc_final: 0.8261 (p) REVERT: e 243 VAL cc_start: 0.7956 (t) cc_final: 0.7706 (m) REVERT: e 272 LEU cc_start: 0.7897 (mt) cc_final: 0.7628 (mp) REVERT: e 297 LYS cc_start: 0.8133 (ttmm) cc_final: 0.7888 (ttmm) REVERT: e 324 GLN cc_start: 0.7471 (mt0) cc_final: 0.7087 (mt0) REVERT: e 337 GLN cc_start: 0.7375 (mm-40) cc_final: 0.7062 (mm-40) REVERT: e 352 GLU cc_start: 0.7144 (tp30) cc_final: 0.6390 (tp30) REVERT: e 379 ARG cc_start: 0.7570 (ptm-80) cc_final: 0.7006 (ptt90) REVERT: e 396 GLU cc_start: 0.6866 (mt-10) cc_final: 0.6486 (mt-10) REVERT: e 402 LYS cc_start: 0.7789 (mmmt) cc_final: 0.7424 (mmmt) REVERT: e 407 PHE cc_start: 0.6137 (t80) cc_final: 0.5524 (t80) REVERT: e 420 GLU cc_start: 0.7259 (mt-10) cc_final: 0.6919 (mt-10) REVERT: e 423 LEU cc_start: 0.7947 (tp) cc_final: 0.7729 (tp) REVERT: e 435 LYS cc_start: 0.8270 (ptmt) cc_final: 0.7942 (ptmm) REVERT: e 448 VAL cc_start: 0.8015 (m) cc_final: 0.7768 (p) REVERT: e 457 GLU cc_start: 0.7655 (mm-30) cc_final: 0.7205 (mm-30) REVERT: e 467 TYR cc_start: 0.8485 (m-80) cc_final: 0.7876 (m-80) REVERT: e 489 LEU cc_start: 0.8417 (mp) cc_final: 0.8172 (mp) REVERT: e 490 ASP cc_start: 0.7129 (t0) cc_final: 0.6666 (t0) REVERT: e 501 LYS cc_start: 0.6690 (ttpp) cc_final: 0.6374 (ttpp) REVERT: e 510 ILE cc_start: 0.7275 (mm) cc_final: 0.6982 (tp) REVERT: e 522 MET cc_start: 0.8259 (mmm) cc_final: 0.8032 (mmm) REVERT: e 523 LYS cc_start: 0.8295 (mmtt) cc_final: 0.7920 (mmpt) REVERT: e 535 LYS cc_start: 0.8374 (ttpt) cc_final: 0.7873 (ttpp) REVERT: e 553 ASN cc_start: 0.8082 (m-40) cc_final: 0.7822 (m-40) REVERT: g 18 ARG cc_start: 0.7310 (mmp80) cc_final: 0.7109 (mmp80) REVERT: g 29 LYS cc_start: 0.7769 (tptm) cc_final: 0.7517 (tppt) REVERT: g 48 LEU cc_start: 0.8664 (mt) cc_final: 0.8451 (mm) REVERT: g 66 ARG cc_start: 0.7743 (tmm-80) cc_final: 0.7487 (ttp80) REVERT: g 80 GLU cc_start: 0.7771 (mm-30) cc_final: 0.7469 (mt-10) REVERT: g 102 GLU cc_start: 0.7264 (tp30) cc_final: 0.6262 (tp30) REVERT: g 152 LYS cc_start: 0.8074 (mttt) cc_final: 0.7657 (mmmm) REVERT: g 173 GLU cc_start: 0.7643 (mt-10) cc_final: 0.7347 (mt-10) REVERT: g 207 GLU cc_start: 0.6962 (tp30) cc_final: 0.6674 (tp30) REVERT: g 221 LYS cc_start: 0.8158 (mtmm) cc_final: 0.7429 (mtmm) REVERT: g 234 MET cc_start: 0.7346 (OUTLIER) cc_final: 0.7092 (mtp) REVERT: g 247 ASP cc_start: 0.6349 (m-30) cc_final: 0.5991 (m-30) REVERT: g 264 GLU cc_start: 0.7824 (tt0) cc_final: 0.7500 (tt0) REVERT: g 270 ASN cc_start: 0.8121 (OUTLIER) cc_final: 0.7544 (t0) REVERT: g 281 GLN cc_start: 0.7408 (mm-40) cc_final: 0.7061 (mm-40) REVERT: g 285 GLU cc_start: 0.7541 (mm-30) cc_final: 0.7262 (mm-30) REVERT: g 356 LYS cc_start: 0.6345 (tmmt) cc_final: 0.6078 (tppt) REVERT: g 367 PHE cc_start: 0.7346 (m-10) cc_final: 0.7114 (m-10) REVERT: g 490 LYS cc_start: 0.8152 (OUTLIER) cc_final: 0.7712 (mtpp) REVERT: g 492 LYS cc_start: 0.8790 (mmmt) cc_final: 0.8498 (mmmm) REVERT: g 498 GLN cc_start: 0.7747 (pm20) cc_final: 0.7253 (pm20) REVERT: g 502 TYR cc_start: 0.7449 (t80) cc_final: 0.6977 (t80) REVERT: g 503 GLN cc_start: 0.7230 (tp-100) cc_final: 0.6703 (tm-30) REVERT: g 512 ILE cc_start: 0.8251 (mt) cc_final: 0.8034 (mm) REVERT: g 517 ILE cc_start: 0.8270 (mt) cc_final: 0.8010 (mm) REVERT: g 534 LYS cc_start: 0.7332 (tppp) cc_final: 0.7035 (ttmm) REVERT: h 50 ASP cc_start: 0.7460 (m-30) cc_final: 0.7231 (m-30) REVERT: h 59 LYS cc_start: 0.7923 (mmmm) cc_final: 0.7720 (mmmm) REVERT: h 127 LYS cc_start: 0.8411 (tttm) cc_final: 0.7945 (ttmt) REVERT: h 131 LYS cc_start: 0.7680 (tptt) cc_final: 0.7313 (tptm) REVERT: h 143 LEU cc_start: 0.7726 (mt) cc_final: 0.7370 (mt) REVERT: h 159 GLU cc_start: 0.7494 (tt0) cc_final: 0.7284 (tt0) REVERT: h 210 GLU cc_start: 0.7678 (pm20) cc_final: 0.7439 (pm20) REVERT: h 254 LYS cc_start: 0.7780 (ttpt) cc_final: 0.7449 (tttt) REVERT: h 260 ARG cc_start: 0.7083 (ttm110) cc_final: 0.6517 (mtm-85) REVERT: h 267 TYR cc_start: 0.8498 (t80) cc_final: 0.8207 (t80) REVERT: h 272 ASP cc_start: 0.7403 (m-30) cc_final: 0.7019 (m-30) REVERT: h 274 GLU cc_start: 0.7541 (mm-30) cc_final: 0.7103 (mm-30) REVERT: h 276 GLN cc_start: 0.8473 (tp40) cc_final: 0.8242 (tp40) REVERT: h 277 LEU cc_start: 0.8182 (mt) cc_final: 0.7744 (mt) REVERT: h 284 GLN cc_start: 0.8104 (mt0) cc_final: 0.7799 (mt0) REVERT: h 287 GLU cc_start: 0.7685 (mt-10) cc_final: 0.7403 (mt-10) REVERT: h 302 LEU cc_start: 0.8240 (mt) cc_final: 0.7903 (tp) REVERT: h 311 ASN cc_start: 0.8385 (p0) cc_final: 0.8045 (p0) REVERT: h 361 ARG cc_start: 0.8148 (mmm-85) cc_final: 0.7369 (mmt90) REVERT: h 372 LYS cc_start: 0.8568 (mmtp) cc_final: 0.8230 (mmmm) REVERT: h 392 SER cc_start: 0.7825 (m) cc_final: 0.7569 (t) REVERT: h 419 GLU cc_start: 0.7130 (OUTLIER) cc_final: 0.6420 (tp30) REVERT: h 422 LYS cc_start: 0.8236 (pptt) cc_final: 0.7499 (tttt) REVERT: h 426 ASP cc_start: 0.7701 (m-30) cc_final: 0.7434 (m-30) REVERT: h 444 LYS cc_start: 0.8420 (tppp) cc_final: 0.8075 (mtpp) REVERT: h 466 ASN cc_start: 0.7576 (m-40) cc_final: 0.6924 (m-40) REVERT: h 501 LEU cc_start: 0.8287 (tp) cc_final: 0.8039 (tp) REVERT: h 504 ILE cc_start: 0.8344 (mt) cc_final: 0.7833 (mt) REVERT: h 508 ASN cc_start: 0.8099 (m110) cc_final: 0.7773 (m-40) REVERT: h 512 GLU cc_start: 0.7202 (tt0) cc_final: 0.6925 (tt0) REVERT: p 86 GLU cc_start: 0.6383 (mt-10) cc_final: 0.5989 (mp0) REVERT: p 147 LYS cc_start: 0.7292 (mmtt) cc_final: 0.6960 (mmtt) REVERT: p 171 GLU cc_start: 0.6402 (tt0) cc_final: 0.6201 (tt0) REVERT: p 213 LYS cc_start: 0.8473 (mttt) cc_final: 0.8013 (mttt) REVERT: p 214 MET cc_start: 0.7654 (tpt) cc_final: 0.7253 (tpt) REVERT: p 218 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7335 (mt-10) REVERT: p 236 MET cc_start: 0.7492 (mtm) cc_final: 0.7283 (mtm) REVERT: q 20 SER cc_start: 0.8525 (t) cc_final: 0.8208 (p) REVERT: q 25 ASP cc_start: 0.7157 (m-30) cc_final: 0.6856 (m-30) REVERT: q 32 ILE cc_start: 0.8365 (mm) cc_final: 0.8092 (tp) REVERT: q 37 GLU cc_start: 0.6885 (tp30) cc_final: 0.6605 (tp30) REVERT: q 46 MET cc_start: 0.7840 (tpp) cc_final: 0.7293 (tpp) REVERT: q 49 CYS cc_start: 0.8387 (m) cc_final: 0.8152 (m) REVERT: q 51 ARG cc_start: 0.8065 (mmt90) cc_final: 0.7751 (mmt-90) REVERT: q 67 ASP cc_start: 0.7263 (t0) cc_final: 0.6655 (t0) REVERT: q 73 ARG cc_start: 0.7287 (ttm170) cc_final: 0.7005 (ttm170) REVERT: q 101 ASN cc_start: 0.7538 (p0) cc_final: 0.7174 (p0) REVERT: q 116 LYS cc_start: 0.8079 (mmmm) cc_final: 0.7798 (ttpp) REVERT: q 118 ILE cc_start: 0.8273 (mm) cc_final: 0.7987 (mm) REVERT: q 136 LYS cc_start: 0.7859 (mmpt) cc_final: 0.7578 (mmpt) REVERT: q 162 MET cc_start: 0.7055 (ttt) cc_final: 0.6813 (ttt) REVERT: q 211 LYS cc_start: 0.8084 (OUTLIER) cc_final: 0.7689 (mtmm) REVERT: q 222 VAL cc_start: 0.8985 (OUTLIER) cc_final: 0.8576 (m) REVERT: q 224 LYS cc_start: 0.8109 (mttt) cc_final: 0.7686 (mmmm) REVERT: q 233 GLU cc_start: 0.6148 (mp0) cc_final: 0.5705 (mp0) REVERT: q 266 LEU cc_start: 0.8198 (OUTLIER) cc_final: 0.7978 (tp) REVERT: q 271 GLN cc_start: 0.8192 (tp40) cc_final: 0.7582 (tp40) REVERT: q 272 GLU cc_start: 0.6947 (mt-10) cc_final: 0.6705 (mt-10) REVERT: q 275 ASP cc_start: 0.6983 (m-30) cc_final: 0.6094 (m-30) REVERT: q 276 PHE cc_start: 0.8312 (t80) cc_final: 0.7904 (t80) REVERT: q 278 LYS cc_start: 0.7805 (mmtp) cc_final: 0.7456 (mmtm) REVERT: q 307 GLU cc_start: 0.6361 (tp30) cc_final: 0.6063 (tp30) REVERT: q 316 TYR cc_start: 0.8622 (m-10) cc_final: 0.8274 (m-10) REVERT: q 326 LYS cc_start: 0.8089 (tmtt) cc_final: 0.7845 (tmtt) REVERT: q 372 LYS cc_start: 0.7509 (ptmm) cc_final: 0.7197 (ptmm) REVERT: q 387 ARG cc_start: 0.8148 (mmm-85) cc_final: 0.7880 (mmm-85) REVERT: q 446 GLN cc_start: 0.8397 (tm-30) cc_final: 0.7978 (tm-30) REVERT: q 457 GLU cc_start: 0.7697 (mm-30) cc_final: 0.7433 (mm-30) REVERT: q 510 LYS cc_start: 0.7918 (ptmt) cc_final: 0.7578 (ptmt) REVERT: q 525 LYS cc_start: 0.7808 (mttt) cc_final: 0.7308 (mmtp) REVERT: z 14 ARG cc_start: 0.7360 (ptp90) cc_final: 0.6931 (ttm110) REVERT: z 15 ARG cc_start: 0.7640 (mtt90) cc_final: 0.7067 (ptp90) REVERT: z 44 LYS cc_start: 0.7831 (mptt) cc_final: 0.7577 (mptt) REVERT: z 83 GLN cc_start: 0.7882 (tp40) cc_final: 0.7611 (tp40) REVERT: z 100 GLU cc_start: 0.7456 (tp30) cc_final: 0.7106 (tp30) REVERT: z 128 GLU cc_start: 0.7339 (tp30) cc_final: 0.7016 (tp30) REVERT: z 151 LEU cc_start: 0.7585 (mt) cc_final: 0.7033 (mm) REVERT: z 195 GLU cc_start: 0.7124 (tt0) cc_final: 0.6340 (tt0) REVERT: z 197 MET cc_start: 0.7419 (mmp) cc_final: 0.6934 (mmp) REVERT: z 220 ARG cc_start: 0.7747 (mmm-85) cc_final: 0.7435 (mmp80) REVERT: z 241 GLU cc_start: 0.7584 (tt0) cc_final: 0.7211 (tt0) REVERT: z 244 LYS cc_start: 0.8457 (pttt) cc_final: 0.8165 (pttt) REVERT: z 246 GLU cc_start: 0.7495 (tt0) cc_final: 0.7293 (tt0) REVERT: z 253 TYR cc_start: 0.8397 (p90) cc_final: 0.7541 (p90) REVERT: z 283 GLU cc_start: 0.6985 (tp30) cc_final: 0.6624 (tp30) REVERT: z 307 ASP cc_start: 0.7699 (m-30) cc_final: 0.6845 (m-30) REVERT: z 311 LYS cc_start: 0.7174 (mttt) cc_final: 0.6896 (mttt) REVERT: z 337 GLN cc_start: 0.7278 (mm-40) cc_final: 0.6831 (mm-40) REVERT: z 357 GLU cc_start: 0.7403 (mt-10) cc_final: 0.7040 (mt-10) REVERT: z 369 GLU cc_start: 0.7085 (mm-30) cc_final: 0.6705 (mm-30) REVERT: z 379 LEU cc_start: 0.7828 (mm) cc_final: 0.7458 (mp) REVERT: z 385 HIS cc_start: 0.7511 (t70) cc_final: 0.7094 (t70) REVERT: z 396 ARG cc_start: 0.7280 (mtp-110) cc_final: 0.6884 (mtp-110) REVERT: z 408 ASP cc_start: 0.7636 (OUTLIER) cc_final: 0.7166 (p0) REVERT: z 426 LEU cc_start: 0.7774 (mt) cc_final: 0.7552 (mm) REVERT: z 441 LYS cc_start: 0.8237 (mttp) cc_final: 0.7658 (mptt) REVERT: z 452 LEU cc_start: 0.8321 (tp) cc_final: 0.7671 (tt) REVERT: z 465 ASP cc_start: 0.7479 (t0) cc_final: 0.6470 (t0) REVERT: z 468 ASP cc_start: 0.7275 (m-30) cc_final: 0.6196 (m-30) REVERT: z 500 ASP cc_start: 0.7186 (t0) cc_final: 0.6979 (t0) outliers start: 301 outliers final: 174 residues processed: 2899 average time/residue: 0.7193 time to fit residues: 3413.8542 Evaluate side-chains 2811 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 199 poor density : 2612 time to evaluate : 6.342 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 94 ILE Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 200 VAL Chi-restraints excluded: chain A residue 203 VAL Chi-restraints excluded: chain A residue 298 THR Chi-restraints excluded: chain A residue 392 ASP Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 485 GLN Chi-restraints excluded: chain A residue 495 ARG Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 230 LYS Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 270 LYS Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain D residue 94 THR Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 247 ASP Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 249 GLU Chi-restraints excluded: chain D residue 317 GLU Chi-restraints excluded: chain D residue 346 SER Chi-restraints excluded: chain D residue 377 VAL Chi-restraints excluded: chain D residue 383 ASN Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 425 LEU Chi-restraints excluded: chain D residue 474 GLU Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 80 GLU Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 82 THR Chi-restraints excluded: chain E residue 93 GLN Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 271 ILE Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 351 LEU Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 430 VAL Chi-restraints excluded: chain E residue 495 LEU Chi-restraints excluded: chain E residue 512 VAL Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain E residue 522 MET Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 52 MET Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 102 GLU Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 155 ILE Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 253 LYS Chi-restraints excluded: chain G residue 256 GLU Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 308 TYR Chi-restraints excluded: chain G residue 457 GLN Chi-restraints excluded: chain G residue 581 LEU Chi-restraints excluded: chain H residue 111 GLU Chi-restraints excluded: chain H residue 169 LYS Chi-restraints excluded: chain H residue 282 LEU Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 453 LEU Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 496 VAL Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 151 THR Chi-restraints excluded: chain Q residue 183 SER Chi-restraints excluded: chain Q residue 217 LEU Chi-restraints excluded: chain Q residue 259 THR Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 310 LEU Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 398 GLU Chi-restraints excluded: chain Q residue 444 LEU Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain T residue 72 THR Chi-restraints excluded: chain T residue 113 VAL Chi-restraints excluded: chain T residue 125 GLU Chi-restraints excluded: chain T residue 147 MET Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 224 ASP Chi-restraints excluded: chain T residue 240 LEU Chi-restraints excluded: chain T residue 312 THR Chi-restraints excluded: chain T residue 415 MET Chi-restraints excluded: chain T residue 418 LEU Chi-restraints excluded: chain T residue 425 TYR Chi-restraints excluded: chain Z residue 35 THR Chi-restraints excluded: chain Z residue 166 LEU Chi-restraints excluded: chain Z residue 245 THR Chi-restraints excluded: chain Z residue 299 LYS Chi-restraints excluded: chain Z residue 306 LEU Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 63 THR Chi-restraints excluded: chain a residue 69 ILE Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 142 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 178 ASN Chi-restraints excluded: chain a residue 211 LYS Chi-restraints excluded: chain a residue 214 THR Chi-restraints excluded: chain a residue 215 GLU Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 499 ASN Chi-restraints excluded: chain a residue 528 LEU Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 136 THR Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 148 MET Chi-restraints excluded: chain b residue 196 ILE Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 276 ILE Chi-restraints excluded: chain b residue 329 PHE Chi-restraints excluded: chain b residue 392 SER Chi-restraints excluded: chain b residue 421 ASN Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 74 VAL Chi-restraints excluded: chain d residue 93 THR Chi-restraints excluded: chain d residue 94 THR Chi-restraints excluded: chain d residue 160 SER Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 292 ILE Chi-restraints excluded: chain d residue 328 LEU Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain e residue 139 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 236 ASP Chi-restraints excluded: chain e residue 259 LEU Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 404 VAL Chi-restraints excluded: chain e residue 429 VAL Chi-restraints excluded: chain e residue 494 THR Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 201 LYS Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 270 ASN Chi-restraints excluded: chain g residue 283 MET Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 481 MET Chi-restraints excluded: chain g residue 490 LYS Chi-restraints excluded: chain g residue 505 VAL Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 15 GLU Chi-restraints excluded: chain h residue 23 LYS Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 123 HIS Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 261 VAL Chi-restraints excluded: chain h residue 378 LEU Chi-restraints excluded: chain h residue 385 VAL Chi-restraints excluded: chain h residue 419 GLU Chi-restraints excluded: chain h residue 479 TYR Chi-restraints excluded: chain p residue 144 LEU Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 65 THR Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 205 ASP Chi-restraints excluded: chain q residue 211 LYS Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain q residue 256 ILE Chi-restraints excluded: chain q residue 266 LEU Chi-restraints excluded: chain q residue 291 ILE Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 305 VAL Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 499 VAL Chi-restraints excluded: chain q residue 543 GLN Chi-restraints excluded: chain z residue 45 MET Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 328 LEU Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 376 CYS Chi-restraints excluded: chain z residue 384 THR Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 424 ARG Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 903 random chunks: chunk 811 optimal weight: 8.9990 chunk 617 optimal weight: 9.9990 chunk 426 optimal weight: 7.9990 chunk 90 optimal weight: 0.8980 chunk 392 optimal weight: 2.9990 chunk 551 optimal weight: 0.6980 chunk 824 optimal weight: 8.9990 chunk 872 optimal weight: 3.9990 chunk 430 optimal weight: 0.8980 chunk 781 optimal weight: 1.9990 chunk 235 optimal weight: 9.9990 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 430 ASN D 24 ASN D 72 HIS D 125 GLN D 298 ASN D 384 ASN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 412 ASN E 537 GLN E 543 GLN G 286 GLN ** G 567 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 123 HIS H 268 GLN ** H 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 370 GLN H 384 GLN ** H 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 57 ASN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 6 HIS T 52 ASN ** T 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 184 ASN T 212 GLN T 226 ASN ** T 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 312 HIS ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 390 GLN a 90 GLN ** a 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 221 ASN b 375 GLN b 447 ASN b 475 ASN b 513 ASN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 125 GLN e 138 GLN e 142 HIS ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 174 ASN h 345 HIS h 472 HIS q 27 GLN q 92 GLN z 198 GLN ** z 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 356 GLN ** z 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 461 ASN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7138 moved from start: 0.4791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.086 71141 Z= 0.228 Angle : 0.621 10.198 96039 Z= 0.305 Chirality : 0.043 0.178 11394 Planarity : 0.004 0.087 12309 Dihedral : 6.955 139.141 9866 Min Nonbonded Distance : 1.785 Molprobity Statistics. All-atom Clashscore : 10.35 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.82 % Favored : 96.13 % Rotamer: Outliers : 4.51 % Allowed : 19.40 % Favored : 76.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.02 % Twisted Proline : 0.39 % 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: -0.52 (0.09), residues: 9049 helix: 0.59 (0.08), residues: 4350 sheet: -0.87 (0.15), residues: 1065 loop : -1.27 (0.10), residues: 3634 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP G 560 HIS 0.066 0.001 HIS h 123 PHE 0.036 0.002 PHE d 169 TYR 0.017 0.001 TYR b 291 ARG 0.010 0.001 ARG z 327 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3143 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 2795 time to evaluate : 6.240 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 81 LYS cc_start: 0.8000 (mmtp) cc_final: 0.7763 (mttp) REVERT: A 85 GLU cc_start: 0.7020 (mt-10) cc_final: 0.6752 (mt-10) REVERT: A 98 THR cc_start: 0.8266 (m) cc_final: 0.7752 (p) REVERT: A 107 GLU cc_start: 0.7491 (tp30) cc_final: 0.6752 (tp30) REVERT: A 114 GLU cc_start: 0.7525 (mm-30) cc_final: 0.7261 (mm-30) REVERT: A 130 ARG cc_start: 0.7846 (mtt-85) cc_final: 0.7342 (mtp85) REVERT: A 138 ARG cc_start: 0.7721 (tmt170) cc_final: 0.7250 (tmt170) REVERT: A 139 PHE cc_start: 0.8441 (t80) cc_final: 0.8041 (t80) REVERT: A 179 MET cc_start: 0.7004 (ptm) cc_final: 0.6624 (ptm) REVERT: A 182 ASP cc_start: 0.7614 (m-30) cc_final: 0.7375 (m-30) REVERT: A 184 LEU cc_start: 0.7793 (mt) cc_final: 0.7585 (mt) REVERT: A 230 SER cc_start: 0.8232 (t) cc_final: 0.7587 (p) REVERT: A 253 LYS cc_start: 0.8423 (mtpt) cc_final: 0.7955 (tptm) REVERT: A 255 ARG cc_start: 0.6932 (ttt-90) cc_final: 0.6616 (ttt180) REVERT: A 271 GLU cc_start: 0.7420 (tt0) cc_final: 0.6947 (tt0) REVERT: A 283 GLU cc_start: 0.7385 (mt-10) cc_final: 0.6913 (mt-10) REVERT: A 303 ASP cc_start: 0.7096 (p0) cc_final: 0.6866 (p0) REVERT: A 312 GLU cc_start: 0.7273 (mt-10) cc_final: 0.7040 (mt-10) REVERT: A 325 ASP cc_start: 0.7677 (p0) cc_final: 0.7296 (p0) REVERT: A 331 ARG cc_start: 0.8190 (mtp85) cc_final: 0.7875 (ttt-90) REVERT: A 365 LYS cc_start: 0.8194 (tppt) cc_final: 0.7893 (tptp) REVERT: A 379 LYS cc_start: 0.8245 (tptm) cc_final: 0.7843 (mmmm) REVERT: A 397 GLU cc_start: 0.7331 (tm-30) cc_final: 0.6827 (tm-30) REVERT: A 398 MET cc_start: 0.7817 (mmm) cc_final: 0.7508 (mtt) REVERT: A 399 GLU cc_start: 0.7355 (tt0) cc_final: 0.6846 (tt0) REVERT: A 401 SER cc_start: 0.8495 (p) cc_final: 0.8235 (p) REVERT: A 434 ASP cc_start: 0.7885 (m-30) cc_final: 0.7609 (m-30) REVERT: A 450 GLU cc_start: 0.7700 (mm-30) cc_final: 0.7367 (mm-30) REVERT: A 476 LYS cc_start: 0.8332 (mttt) cc_final: 0.7946 (mmmm) REVERT: A 478 ARG cc_start: 0.7832 (mtp180) cc_final: 0.7539 (mtp180) REVERT: A 508 LYS cc_start: 0.8192 (ptpp) cc_final: 0.7887 (ptpp) REVERT: A 529 LYS cc_start: 0.7603 (mttt) cc_final: 0.6572 (mtmm) REVERT: A 533 GLU cc_start: 0.7435 (mm-30) cc_final: 0.6916 (mm-30) REVERT: A 542 ASP cc_start: 0.7888 (t0) cc_final: 0.7132 (t0) REVERT: A 544 MET cc_start: 0.6883 (tpp) cc_final: 0.6646 (tpp) REVERT: B 75 LYS cc_start: 0.8340 (mmtp) cc_final: 0.8117 (mmtp) REVERT: B 84 GLN cc_start: 0.8685 (tp40) cc_final: 0.8420 (tp-100) REVERT: B 101 GLU cc_start: 0.7706 (tp30) cc_final: 0.6992 (tp30) REVERT: B 104 ARG cc_start: 0.8156 (ttm-80) cc_final: 0.7736 (ttm110) REVERT: B 105 GLU cc_start: 0.7871 (tp30) cc_final: 0.7391 (tp30) REVERT: B 111 ASP cc_start: 0.7603 (t0) cc_final: 0.7221 (t0) REVERT: B 112 GLN cc_start: 0.7678 (tm-30) cc_final: 0.7340 (tm-30) REVERT: B 133 ASP cc_start: 0.7206 (m-30) cc_final: 0.6780 (m-30) REVERT: B 151 GLU cc_start: 0.7612 (tt0) cc_final: 0.7258 (tt0) REVERT: B 178 THR cc_start: 0.7893 (t) cc_final: 0.7522 (p) REVERT: B 235 ASN cc_start: 0.7729 (m-40) cc_final: 0.7439 (t0) REVERT: B 254 SER cc_start: 0.8222 (t) cc_final: 0.7993 (m) REVERT: B 263 LYS cc_start: 0.8438 (tppp) cc_final: 0.8184 (tppp) REVERT: B 282 ASN cc_start: 0.7096 (m110) cc_final: 0.6684 (t0) REVERT: B 293 TYR cc_start: 0.8128 (t80) cc_final: 0.7794 (t80) REVERT: B 315 GLU cc_start: 0.7376 (tp30) cc_final: 0.7041 (tp30) REVERT: B 344 GLU cc_start: 0.6657 (tt0) cc_final: 0.6283 (tt0) REVERT: B 373 THR cc_start: 0.7179 (p) cc_final: 0.6879 (t) REVERT: B 379 GLU cc_start: 0.7506 (tp30) cc_final: 0.7216 (tp30) REVERT: B 386 ASP cc_start: 0.6819 (m-30) cc_final: 0.6486 (m-30) REVERT: B 418 GLU cc_start: 0.7152 (mm-30) cc_final: 0.6733 (mm-30) REVERT: B 420 GLN cc_start: 0.7735 (mp10) cc_final: 0.7532 (mp10) REVERT: B 495 ARG cc_start: 0.8424 (ttm-80) cc_final: 0.8145 (ttm-80) REVERT: B 499 SER cc_start: 0.8670 (t) cc_final: 0.8289 (p) REVERT: B 512 ASP cc_start: 0.6920 (p0) cc_final: 0.6661 (p0) REVERT: B 513 ASN cc_start: 0.8264 (t0) cc_final: 0.7903 (t0) REVERT: B 518 ARG cc_start: 0.7511 (mtp85) cc_final: 0.7257 (mtp85) REVERT: D 44 MET cc_start: 0.7659 (mmm) cc_final: 0.6903 (mmm) REVERT: D 47 MET cc_start: 0.6921 (ttp) cc_final: 0.6653 (ttp) REVERT: D 52 ARG cc_start: 0.7600 (mpp80) cc_final: 0.7326 (mtm-85) REVERT: D 71 LEU cc_start: 0.8319 (mt) cc_final: 0.7947 (mt) REVERT: D 80 GLU cc_start: 0.6815 (mt-10) cc_final: 0.6379 (mt-10) REVERT: D 98 ILE cc_start: 0.8083 (tt) cc_final: 0.7607 (pt) REVERT: D 108 GLU cc_start: 0.7521 (tt0) cc_final: 0.7231 (tt0) REVERT: D 130 ARG cc_start: 0.8078 (tpt90) cc_final: 0.7803 (tpt170) REVERT: D 149 GLN cc_start: 0.7850 (mm110) cc_final: 0.7464 (mm110) REVERT: D 190 ASP cc_start: 0.8204 (t70) cc_final: 0.7182 (t0) REVERT: D 197 VAL cc_start: 0.8498 (t) cc_final: 0.8265 (m) REVERT: D 213 VAL cc_start: 0.7971 (p) cc_final: 0.7670 (m) REVERT: D 231 LYS cc_start: 0.8210 (pttm) cc_final: 0.7921 (ttpp) REVERT: D 249 GLU cc_start: 0.7637 (OUTLIER) cc_final: 0.7419 (pt0) REVERT: D 258 ARG cc_start: 0.7630 (ptp90) cc_final: 0.7321 (mtm-85) REVERT: D 262 LYS cc_start: 0.7811 (mttt) cc_final: 0.7148 (mmtm) REVERT: D 265 LYS cc_start: 0.8309 (mttt) cc_final: 0.8005 (tttt) REVERT: D 266 GLU cc_start: 0.7740 (mm-30) cc_final: 0.7006 (mm-30) REVERT: D 279 LYS cc_start: 0.8251 (mmmt) cc_final: 0.7785 (tppp) REVERT: D 290 LYS cc_start: 0.7884 (mttp) cc_final: 0.7435 (mtpp) REVERT: D 317 GLU cc_start: 0.7131 (tm-30) cc_final: 0.5577 (tm-30) REVERT: D 319 GLU cc_start: 0.7509 (mm-30) cc_final: 0.6753 (mm-30) REVERT: D 320 GLU cc_start: 0.7122 (mt-10) cc_final: 0.6393 (mt-10) REVERT: D 331 LYS cc_start: 0.8115 (mttt) cc_final: 0.7699 (mtpp) REVERT: D 348 ASP cc_start: 0.6818 (m-30) cc_final: 0.6461 (m-30) REVERT: D 418 GLU cc_start: 0.7374 (mp0) cc_final: 0.6604 (mp0) REVERT: D 420 GLU cc_start: 0.7362 (tp30) cc_final: 0.6972 (tp30) REVERT: D 427 LYS cc_start: 0.8398 (tttt) cc_final: 0.8018 (ttpt) REVERT: D 430 ARG cc_start: 0.7772 (ptp90) cc_final: 0.7377 (mtm-85) REVERT: D 441 GLN cc_start: 0.7555 (tp40) cc_final: 0.6827 (tp40) REVERT: D 456 GLU cc_start: 0.7305 (tp30) cc_final: 0.6468 (tp30) REVERT: D 472 LYS cc_start: 0.8038 (mmtt) cc_final: 0.7704 (mmmm) REVERT: D 477 GLU cc_start: 0.7209 (mm-30) cc_final: 0.6707 (mm-30) REVERT: D 497 ILE cc_start: 0.7997 (mt) cc_final: 0.7702 (mm) REVERT: D 523 ASP cc_start: 0.7074 (m-30) cc_final: 0.6726 (m-30) REVERT: E 39 LYS cc_start: 0.7883 (mttm) cc_final: 0.7490 (ptpp) REVERT: E 83 ILE cc_start: 0.8655 (mt) cc_final: 0.8283 (tt) REVERT: E 117 ASP cc_start: 0.6968 (t0) cc_final: 0.6647 (t0) REVERT: E 127 SER cc_start: 0.8091 (m) cc_final: 0.7281 (p) REVERT: E 131 ASP cc_start: 0.7473 (m-30) cc_final: 0.7183 (m-30) REVERT: E 151 ASP cc_start: 0.6802 (m-30) cc_final: 0.6320 (m-30) REVERT: E 152 GLU cc_start: 0.7173 (mm-30) cc_final: 0.6818 (mm-30) REVERT: E 160 LYS cc_start: 0.7606 (ttpp) cc_final: 0.7074 (ttpp) REVERT: E 163 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7402 (mt-10) REVERT: E 185 LYS cc_start: 0.7952 (mttt) cc_final: 0.7593 (mttp) REVERT: E 192 ILE cc_start: 0.7999 (tp) cc_final: 0.7771 (tp) REVERT: E 203 MET cc_start: 0.7063 (tmm) cc_final: 0.6775 (ttm) REVERT: E 243 VAL cc_start: 0.7755 (t) cc_final: 0.7370 (p) REVERT: E 248 ASP cc_start: 0.6723 (p0) cc_final: 0.6517 (p0) REVERT: E 284 LYS cc_start: 0.8151 (ptmt) cc_final: 0.7658 (ptmm) REVERT: E 286 LYS cc_start: 0.7965 (mtmt) cc_final: 0.7503 (mtmm) REVERT: E 289 ILE cc_start: 0.8567 (mt) cc_final: 0.8253 (mt) REVERT: E 295 TYR cc_start: 0.8645 (t80) cc_final: 0.7806 (t80) REVERT: E 302 GLU cc_start: 0.7778 (tt0) cc_final: 0.7475 (tt0) REVERT: E 305 LYS cc_start: 0.8424 (mmpt) cc_final: 0.7729 (mmmm) REVERT: E 307 LYS cc_start: 0.7870 (ttmm) cc_final: 0.7301 (mmmm) REVERT: E 308 GLU cc_start: 0.7742 (tt0) cc_final: 0.7432 (tt0) REVERT: E 311 ASP cc_start: 0.7108 (m-30) cc_final: 0.6551 (m-30) REVERT: E 314 LYS cc_start: 0.7986 (tppp) cc_final: 0.7757 (ttmt) REVERT: E 330 GLU cc_start: 0.7668 (mt-10) cc_final: 0.6979 (mt-10) REVERT: E 350 GLU cc_start: 0.7697 (mm-30) cc_final: 0.7456 (mm-30) REVERT: E 352 GLU cc_start: 0.6767 (tt0) cc_final: 0.6426 (tt0) REVERT: E 402 LYS cc_start: 0.8155 (mtmt) cc_final: 0.7894 (mtmt) REVERT: E 420 GLU cc_start: 0.6883 (mt-10) cc_final: 0.6205 (mt-10) REVERT: E 426 SER cc_start: 0.8132 (t) cc_final: 0.7901 (p) REVERT: E 457 GLU cc_start: 0.7558 (mm-30) cc_final: 0.6897 (mm-30) REVERT: E 461 GLN cc_start: 0.8217 (tm-30) cc_final: 0.7293 (tm-30) REVERT: E 466 GLN cc_start: 0.8102 (tt0) cc_final: 0.7547 (pm20) REVERT: E 470 ARG cc_start: 0.8077 (tpp80) cc_final: 0.7720 (mmt90) REVERT: E 523 LYS cc_start: 0.8165 (mttt) cc_final: 0.7783 (mttm) REVERT: E 528 VAL cc_start: 0.7601 (t) cc_final: 0.7151 (m) REVERT: G 15 THR cc_start: 0.6276 (m) cc_final: 0.6010 (p) REVERT: G 44 MET cc_start: 0.8132 (mmm) cc_final: 0.7464 (mmm) REVERT: G 64 ILE cc_start: 0.8329 (mt) cc_final: 0.8122 (mt) REVERT: G 67 GLU cc_start: 0.7386 (mm-30) cc_final: 0.6951 (mm-30) REVERT: G 69 ASP cc_start: 0.7789 (t0) cc_final: 0.7467 (t0) REVERT: G 79 LEU cc_start: 0.8141 (OUTLIER) cc_final: 0.7861 (mm) REVERT: G 80 GLU cc_start: 0.7092 (mm-30) cc_final: 0.6662 (mm-30) REVERT: G 81 LEU cc_start: 0.7490 (mt) cc_final: 0.7132 (mt) REVERT: G 86 ASP cc_start: 0.7992 (t0) cc_final: 0.6920 (t0) REVERT: G 87 GLU cc_start: 0.6699 (mp0) cc_final: 0.5916 (mp0) REVERT: G 110 TYR cc_start: 0.7825 (m-10) cc_final: 0.7171 (m-10) REVERT: G 119 VAL cc_start: 0.7995 (t) cc_final: 0.7721 (p) REVERT: G 151 MET cc_start: 0.8113 (tpp) cc_final: 0.7872 (mmt) REVERT: G 152 LYS cc_start: 0.7947 (mttt) cc_final: 0.7250 (mttt) REVERT: G 153 LYS cc_start: 0.7916 (mttt) cc_final: 0.7683 (mttt) REVERT: G 156 GLN cc_start: 0.7886 (pp30) cc_final: 0.7135 (pt0) REVERT: G 171 MET cc_start: 0.7832 (mmp) cc_final: 0.7495 (mmm) REVERT: G 173 GLU cc_start: 0.7642 (tp30) cc_final: 0.6674 (tp30) REVERT: G 221 LYS cc_start: 0.8092 (tptm) cc_final: 0.7856 (tptm) REVERT: G 234 MET cc_start: 0.7795 (mmt) cc_final: 0.7389 (mmt) REVERT: G 251 GLU cc_start: 0.7566 (pt0) cc_final: 0.6967 (pt0) REVERT: G 253 LYS cc_start: 0.7400 (OUTLIER) cc_final: 0.6923 (mptp) REVERT: G 256 GLU cc_start: 0.6524 (OUTLIER) cc_final: 0.5803 (pt0) REVERT: G 260 ASN cc_start: 0.8290 (t0) cc_final: 0.7907 (t0) REVERT: G 264 GLU cc_start: 0.7859 (mt-10) cc_final: 0.7613 (mt-10) REVERT: G 279 GLN cc_start: 0.7496 (mm110) cc_final: 0.6698 (mm110) REVERT: G 281 GLN cc_start: 0.7910 (mm-40) cc_final: 0.6908 (tp-100) REVERT: G 282 LEU cc_start: 0.7583 (tp) cc_final: 0.7325 (tt) REVERT: G 286 GLN cc_start: 0.8739 (mt0) cc_final: 0.8533 (mt0) REVERT: G 319 ARG cc_start: 0.8061 (ptp90) cc_final: 0.7812 (ptp-170) REVERT: G 356 LYS cc_start: 0.6649 (tmmt) cc_final: 0.6173 (tmmt) REVERT: G 358 GLU cc_start: 0.7122 (mt-10) cc_final: 0.6688 (mt-10) REVERT: G 370 ASN cc_start: 0.6898 (t0) cc_final: 0.6626 (t0) REVERT: G 435 LYS cc_start: 0.8130 (mmmm) cc_final: 0.7747 (mmmm) REVERT: G 451 GLU cc_start: 0.7492 (tp30) cc_final: 0.6958 (tp30) REVERT: G 457 GLN cc_start: 0.7976 (OUTLIER) cc_final: 0.7555 (mp10) REVERT: G 464 ARG cc_start: 0.7603 (mtm180) cc_final: 0.7323 (mtp85) REVERT: G 480 GLU cc_start: 0.7828 (mp0) cc_final: 0.7607 (mp0) REVERT: G 493 GLN cc_start: 0.7148 (mp10) cc_final: 0.6766 (mp10) REVERT: G 503 GLN cc_start: 0.7476 (tm-30) cc_final: 0.6566 (tm-30) REVERT: G 510 GLU cc_start: 0.7246 (pt0) cc_final: 0.7024 (pt0) REVERT: G 518 GLN cc_start: 0.7483 (mt0) cc_final: 0.7247 (mt0) REVERT: G 526 ARG cc_start: 0.7547 (ptt180) cc_final: 0.7166 (ptt180) REVERT: G 561 GLU cc_start: 0.6932 (mt-10) cc_final: 0.6623 (mt-10) REVERT: G 578 CYS cc_start: 0.7607 (m) cc_final: 0.7340 (m) REVERT: G 586 ILE cc_start: 0.8123 (mt) cc_final: 0.7919 (mm) REVERT: H 20 SER cc_start: 0.6598 (OUTLIER) cc_final: 0.6209 (m) REVERT: H 63 SER cc_start: 0.8146 (t) cc_final: 0.6975 (m) REVERT: H 71 LYS cc_start: 0.7894 (tppp) cc_final: 0.7596 (ttmm) REVERT: H 72 LEU cc_start: 0.8658 (mm) cc_final: 0.8146 (mm) REVERT: H 111 GLU cc_start: 0.7849 (OUTLIER) cc_final: 0.6987 (mp0) REVERT: H 122 SER cc_start: 0.8171 (m) cc_final: 0.7676 (p) REVERT: H 131 LYS cc_start: 0.8370 (tmmt) cc_final: 0.7786 (tptm) REVERT: H 138 GLU cc_start: 0.7414 (mt-10) cc_final: 0.7032 (mt-10) REVERT: H 159 GLU cc_start: 0.5077 (mp0) cc_final: 0.4191 (mp0) REVERT: H 161 CYS cc_start: 0.7421 (m) cc_final: 0.7035 (m) REVERT: H 249 GLU cc_start: 0.7057 (pt0) cc_final: 0.6806 (pt0) REVERT: H 258 GLU cc_start: 0.5356 (tt0) cc_final: 0.5102 (tt0) REVERT: H 280 GLU cc_start: 0.7774 (tp30) cc_final: 0.7024 (tp30) REVERT: H 284 GLN cc_start: 0.7880 (mt0) cc_final: 0.7239 (mt0) REVERT: H 306 PHE cc_start: 0.8173 (t80) cc_final: 0.7971 (t80) REVERT: H 310 ARG cc_start: 0.8083 (ptp-170) cc_final: 0.7839 (ptp90) REVERT: H 324 ASN cc_start: 0.7658 (m-40) cc_final: 0.7306 (t0) REVERT: H 326 VAL cc_start: 0.8457 (t) cc_final: 0.8147 (p) REVERT: H 356 GLN cc_start: 0.7637 (tp40) cc_final: 0.7056 (tp40) REVERT: H 370 GLN cc_start: 0.7639 (OUTLIER) cc_final: 0.7433 (pp30) REVERT: H 372 LYS cc_start: 0.8303 (mmmt) cc_final: 0.7812 (mmmt) REVERT: H 379 ARG cc_start: 0.7460 (ptp-110) cc_final: 0.6937 (mtp85) REVERT: H 391 ARG cc_start: 0.7958 (mtt90) cc_final: 0.6998 (mtt90) REVERT: H 395 ASP cc_start: 0.6769 (m-30) cc_final: 0.6444 (m-30) REVERT: H 401 LYS cc_start: 0.8237 (tttt) cc_final: 0.7931 (ttmt) REVERT: H 407 LYS cc_start: 0.8601 (mptt) cc_final: 0.8213 (mmtm) REVERT: H 421 SER cc_start: 0.8551 (m) cc_final: 0.8092 (p) REVERT: H 422 LYS cc_start: 0.6955 (tttt) cc_final: 0.6315 (ttmt) REVERT: H 452 GLN cc_start: 0.7325 (tp-100) cc_final: 0.6381 (tp-100) REVERT: H 455 GLU cc_start: 0.7449 (mt-10) cc_final: 0.7170 (mt-10) REVERT: H 463 GLU cc_start: 0.7219 (tt0) cc_final: 0.6859 (tt0) REVERT: H 467 LYS cc_start: 0.8494 (mmmm) cc_final: 0.8098 (mtpp) REVERT: H 482 VAL cc_start: 0.8141 (t) cc_final: 0.7721 (m) REVERT: H 495 PHE cc_start: 0.7956 (m-80) cc_final: 0.7670 (t80) REVERT: H 498 GLU cc_start: 0.7421 (tt0) cc_final: 0.6811 (tt0) REVERT: Q 44 THR cc_start: 0.7921 (p) cc_final: 0.7695 (m) REVERT: Q 52 ASN cc_start: 0.8224 (m-40) cc_final: 0.7767 (m110) REVERT: Q 57 ASN cc_start: 0.7509 (OUTLIER) cc_final: 0.6971 (p0) REVERT: Q 61 LYS cc_start: 0.8412 (tttm) cc_final: 0.7909 (tttm) REVERT: Q 77 ILE cc_start: 0.8361 (mm) cc_final: 0.8014 (mt) REVERT: Q 90 GLU cc_start: 0.7258 (tp30) cc_final: 0.6574 (tp30) REVERT: Q 92 GLN cc_start: 0.8620 (tp40) cc_final: 0.8402 (tp-100) REVERT: Q 140 LYS cc_start: 0.7872 (ttmm) cc_final: 0.7526 (ttmm) REVERT: Q 141 GLU cc_start: 0.7454 (mm-30) cc_final: 0.7169 (mm-30) REVERT: Q 144 GLU cc_start: 0.7390 (mm-30) cc_final: 0.7141 (mm-30) REVERT: Q 155 ASP cc_start: 0.6173 (t0) cc_final: 0.5587 (t0) REVERT: Q 167 ILE cc_start: 0.7800 (pt) cc_final: 0.7535 (mm) REVERT: Q 169 SER cc_start: 0.8320 (m) cc_final: 0.8073 (p) REVERT: Q 179 SER cc_start: 0.8698 (m) cc_final: 0.8223 (p) REVERT: Q 180 GLU cc_start: 0.8112 (mm-30) cc_final: 0.7556 (mm-30) REVERT: Q 224 LYS cc_start: 0.8552 (mmtt) cc_final: 0.8188 (mmtt) REVERT: Q 254 LEU cc_start: 0.7594 (mt) cc_final: 0.7362 (mm) REVERT: Q 271 GLN cc_start: 0.7988 (tp40) cc_final: 0.7677 (tp-100) REVERT: Q 278 LYS cc_start: 0.8517 (mttt) cc_final: 0.8249 (mttt) REVERT: Q 288 MET cc_start: 0.7953 (mmt) cc_final: 0.7578 (mmp) REVERT: Q 293 ASP cc_start: 0.7519 (m-30) cc_final: 0.7062 (m-30) REVERT: Q 330 ARG cc_start: 0.7633 (mtp180) cc_final: 0.7320 (ttm110) REVERT: Q 333 CYS cc_start: 0.7971 (m) cc_final: 0.7363 (p) REVERT: Q 334 ARG cc_start: 0.7894 (mtp180) cc_final: 0.7549 (mtp180) REVERT: Q 359 LYS cc_start: 0.7322 (mmmt) cc_final: 0.6695 (tppt) REVERT: Q 362 GLU cc_start: 0.6153 (mm-30) cc_final: 0.5344 (mm-30) REVERT: Q 396 ASP cc_start: 0.6942 (t70) cc_final: 0.6667 (t0) REVERT: Q 429 GLU cc_start: 0.7852 (tp30) cc_final: 0.7146 (tp30) REVERT: Q 436 LYS cc_start: 0.7906 (mtpt) cc_final: 0.7574 (mttt) REVERT: Q 446 GLN cc_start: 0.7844 (tm-30) cc_final: 0.7578 (tm-30) REVERT: Q 465 GLU cc_start: 0.7339 (tm-30) cc_final: 0.6739 (tm-30) REVERT: Q 470 ASP cc_start: 0.6599 (t0) cc_final: 0.6134 (t0) REVERT: Q 473 GLU cc_start: 0.7375 (pm20) cc_final: 0.6612 (pm20) REVERT: Q 477 ASN cc_start: 0.8542 (t0) cc_final: 0.8117 (t0) REVERT: Q 511 ASP cc_start: 0.6913 (m-30) cc_final: 0.6421 (m-30) REVERT: Q 518 TYR cc_start: 0.8085 (m-80) cc_final: 0.7427 (m-80) REVERT: T 3 GLU cc_start: 0.7020 (pp20) cc_final: 0.6795 (pp20) REVERT: T 15 GLN cc_start: 0.8024 (mm110) cc_final: 0.7787 (mm110) REVERT: T 21 TRP cc_start: 0.8160 (m100) cc_final: 0.7794 (m100) REVERT: T 33 ASN cc_start: 0.7624 (m-40) cc_final: 0.7236 (m-40) REVERT: T 50 TYR cc_start: 0.7867 (m-80) cc_final: 0.7467 (m-80) REVERT: T 92 PHE cc_start: 0.7139 (p90) cc_final: 0.6899 (p90) REVERT: T 99 ASN cc_start: 0.8268 (t0) cc_final: 0.7727 (t0) REVERT: T 101 TRP cc_start: 0.8128 (t60) cc_final: 0.7507 (t60) REVERT: T 108 GLU cc_start: 0.7073 (mp0) cc_final: 0.6660 (mp0) REVERT: T 111 GLU cc_start: 0.7543 (mm-30) cc_final: 0.7264 (mm-30) REVERT: T 134 GLN cc_start: 0.6926 (mt0) cc_final: 0.6602 (mt0) REVERT: T 161 ASP cc_start: 0.6304 (p0) cc_final: 0.5995 (p0) REVERT: T 208 TYR cc_start: 0.7808 (t80) cc_final: 0.7438 (t80) REVERT: T 227 ASN cc_start: 0.7730 (t0) cc_final: 0.7372 (t0) REVERT: T 251 ARG cc_start: 0.6994 (ppt170) cc_final: 0.6780 (ppt170) REVERT: T 253 LEU cc_start: 0.8595 (mt) cc_final: 0.8212 (mt) REVERT: T 262 ARG cc_start: 0.7106 (mmt180) cc_final: 0.5978 (mmt180) REVERT: T 288 GLU cc_start: 0.7777 (tp30) cc_final: 0.7421 (tp30) REVERT: T 307 ASN cc_start: 0.7631 (m-40) cc_final: 0.7366 (m-40) REVERT: T 312 THR cc_start: 0.8485 (p) cc_final: 0.8268 (p) REVERT: T 316 PHE cc_start: 0.7560 (m-10) cc_final: 0.7333 (m-80) REVERT: T 327 GLU cc_start: 0.7623 (mt-10) cc_final: 0.7035 (mt-10) REVERT: T 376 GLU cc_start: 0.7224 (mm-30) cc_final: 0.6871 (mm-30) REVERT: T 384 GLN cc_start: 0.7999 (mm-40) cc_final: 0.7537 (mm-40) REVERT: T 388 MET cc_start: 0.5020 (tmm) cc_final: 0.4798 (tmm) REVERT: T 403 MET cc_start: 0.7065 (ppp) cc_final: 0.6783 (ppp) REVERT: T 404 ASP cc_start: 0.7504 (m-30) cc_final: 0.7106 (m-30) REVERT: T 405 GLU cc_start: 0.7326 (tp30) cc_final: 0.6760 (tp30) REVERT: T 421 GLU cc_start: 0.7072 (mt-10) cc_final: 0.6685 (tt0) REVERT: Z 31 SER cc_start: 0.8386 (t) cc_final: 0.8025 (p) REVERT: Z 42 THR cc_start: 0.7692 (p) cc_final: 0.7324 (t) REVERT: Z 57 LYS cc_start: 0.8708 (mtmt) cc_final: 0.8311 (mtpt) REVERT: Z 64 THR cc_start: 0.8145 (p) cc_final: 0.7943 (t) REVERT: Z 83 GLN cc_start: 0.8493 (tm-30) cc_final: 0.8234 (tm-30) REVERT: Z 85 GLU cc_start: 0.7098 (tt0) cc_final: 0.6597 (tt0) REVERT: Z 128 GLU cc_start: 0.7065 (mm-30) cc_final: 0.6767 (mm-30) REVERT: Z 135 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7504 (mt-10) REVERT: Z 159 LEU cc_start: 0.8053 (OUTLIER) cc_final: 0.7819 (tt) REVERT: Z 170 LEU cc_start: 0.8504 (tt) cc_final: 0.8284 (tp) REVERT: Z 198 GLN cc_start: 0.7906 (mp10) cc_final: 0.7587 (mm-40) REVERT: Z 205 LYS cc_start: 0.8542 (mppt) cc_final: 0.8078 (mppt) REVERT: Z 206 ASP cc_start: 0.7475 (m-30) cc_final: 0.7066 (m-30) REVERT: Z 241 GLU cc_start: 0.7184 (pt0) cc_final: 0.6665 (pt0) REVERT: Z 266 GLU cc_start: 0.7470 (OUTLIER) cc_final: 0.7133 (tt0) REVERT: Z 273 LYS cc_start: 0.8173 (mttm) cc_final: 0.7854 (mttm) REVERT: Z 298 GLN cc_start: 0.7367 (tt0) cc_final: 0.6795 (tt0) REVERT: Z 299 LYS cc_start: 0.6852 (OUTLIER) cc_final: 0.6473 (ptpp) REVERT: Z 302 ASP cc_start: 0.7259 (t70) cc_final: 0.6848 (t70) REVERT: Z 304 MET cc_start: 0.7690 (tpt) cc_final: 0.7338 (tpt) REVERT: Z 322 ARG cc_start: 0.7359 (mmm160) cc_final: 0.6840 (mmm-85) REVERT: Z 325 MET cc_start: 0.7329 (mmp) cc_final: 0.7059 (mmp) REVERT: Z 335 GLU cc_start: 0.7054 (mt-10) cc_final: 0.6754 (mt-10) REVERT: Z 374 LYS cc_start: 0.7885 (mmtt) cc_final: 0.7566 (mmtt) REVERT: Z 445 GLU cc_start: 0.7093 (tp30) cc_final: 0.6749 (tp30) REVERT: Z 449 GLU cc_start: 0.7601 (tt0) cc_final: 0.7197 (tt0) REVERT: Z 452 LEU cc_start: 0.8363 (OUTLIER) cc_final: 0.8091 (mm) REVERT: Z 465 ASP cc_start: 0.7814 (t0) cc_final: 0.7361 (t0) REVERT: Z 468 ASP cc_start: 0.7636 (m-30) cc_final: 0.7422 (m-30) REVERT: Z 476 GLU cc_start: 0.6949 (tp30) cc_final: 0.6171 (tp30) REVERT: Z 511 ARG cc_start: 0.7861 (ptm160) cc_final: 0.7579 (ptp-110) REVERT: a 18 GLU cc_start: 0.7213 (tt0) cc_final: 0.6721 (tt0) REVERT: a 40 VAL cc_start: 0.7743 (OUTLIER) cc_final: 0.7473 (t) REVERT: a 92 ARG cc_start: 0.7871 (mtm110) cc_final: 0.7574 (mtm110) REVERT: a 93 GLU cc_start: 0.5866 (OUTLIER) cc_final: 0.5361 (mp0) REVERT: a 96 ASP cc_start: 0.6738 (t0) cc_final: 0.6508 (t0) REVERT: a 107 GLU cc_start: 0.7277 (tp30) cc_final: 0.6434 (tp30) REVERT: a 138 ARG cc_start: 0.7483 (mtm110) cc_final: 0.7281 (ttm-80) REVERT: a 139 PHE cc_start: 0.8291 (t80) cc_final: 0.7885 (t80) REVERT: a 143 VAL cc_start: 0.6433 (OUTLIER) cc_final: 0.6221 (p) REVERT: a 164 MET cc_start: 0.7730 (mmm) cc_final: 0.7132 (mmm) REVERT: a 188 LYS cc_start: 0.8340 (ptmt) cc_final: 0.8045 (ptmt) REVERT: a 226 CYS cc_start: 0.8288 (t) cc_final: 0.7689 (m) REVERT: a 236 ARG cc_start: 0.7329 (ttt-90) cc_final: 0.7061 (ttt-90) REVERT: a 247 LEU cc_start: 0.7672 (mp) cc_final: 0.7402 (mm) REVERT: a 269 GLN cc_start: 0.7518 (mp10) cc_final: 0.7102 (mp10) REVERT: a 275 LYS cc_start: 0.7390 (mmmm) cc_final: 0.7095 (mtpp) REVERT: a 283 GLU cc_start: 0.7232 (mt-10) cc_final: 0.6920 (mt-10) REVERT: a 286 LYS cc_start: 0.7252 (mmmt) cc_final: 0.6903 (mmtm) REVERT: a 298 THR cc_start: 0.7923 (m) cc_final: 0.7525 (t) REVERT: a 309 GLU cc_start: 0.7211 (mm-30) cc_final: 0.6799 (mm-30) REVERT: a 360 GLU cc_start: 0.7291 (tt0) cc_final: 0.6854 (tt0) REVERT: a 372 ILE cc_start: 0.8774 (mt) cc_final: 0.8546 (mm) REVERT: a 373 LEU cc_start: 0.8357 (mm) cc_final: 0.8155 (mp) REVERT: a 399 GLU cc_start: 0.7167 (tt0) cc_final: 0.6927 (tt0) REVERT: a 401 SER cc_start: 0.7961 (m) cc_final: 0.7582 (p) REVERT: a 444 GLU cc_start: 0.7588 (mt-10) cc_final: 0.7356 (mt-10) REVERT: a 476 LYS cc_start: 0.7755 (mtmt) cc_final: 0.7150 (mmmm) REVERT: a 479 SER cc_start: 0.8067 (t) cc_final: 0.7804 (p) REVERT: a 532 LEU cc_start: 0.8389 (tt) cc_final: 0.8158 (tt) REVERT: a 546 THR cc_start: 0.8132 (t) cc_final: 0.7870 (p) REVERT: a 548 ASP cc_start: 0.7943 (p0) cc_final: 0.7350 (p0) REVERT: b 3 VAL cc_start: 0.8898 (m) cc_final: 0.8633 (p) REVERT: b 5 ILE cc_start: 0.8423 (tp) cc_final: 0.8057 (tp) REVERT: b 31 ASP cc_start: 0.7393 (m-30) cc_final: 0.7187 (m-30) REVERT: b 43 ASP cc_start: 0.7149 (t0) cc_final: 0.6875 (t0) REVERT: b 59 ASP cc_start: 0.6532 (m-30) cc_final: 0.6178 (m-30) REVERT: b 71 ASN cc_start: 0.7831 (t0) cc_final: 0.7552 (t0) REVERT: b 87 GLU cc_start: 0.7430 (tp30) cc_final: 0.7044 (tp30) REVERT: b 101 GLU cc_start: 0.7495 (mm-30) cc_final: 0.7155 (mm-30) REVERT: b 133 ASP cc_start: 0.7635 (m-30) cc_final: 0.7174 (m-30) REVERT: b 175 GLU cc_start: 0.6452 (tp30) cc_final: 0.6009 (tp30) REVERT: b 189 ASN cc_start: 0.8409 (t0) cc_final: 0.8012 (t0) REVERT: b 205 ASP cc_start: 0.7811 (m-30) cc_final: 0.7250 (m-30) REVERT: b 210 GLU cc_start: 0.6856 (tm-30) cc_final: 0.5954 (tm-30) REVERT: b 213 ILE cc_start: 0.8689 (tt) cc_final: 0.8348 (pt) REVERT: b 230 LYS cc_start: 0.7955 (mmtm) cc_final: 0.7717 (mmtp) REVERT: b 242 LYS cc_start: 0.7900 (mtpt) cc_final: 0.7574 (mtpt) REVERT: b 246 PHE cc_start: 0.8194 (m-80) cc_final: 0.7813 (m-80) REVERT: b 251 LYS cc_start: 0.8035 (mmmt) cc_final: 0.7773 (mmmt) REVERT: b 257 LYS cc_start: 0.7349 (pttp) cc_final: 0.7087 (ptpt) REVERT: b 275 LYS cc_start: 0.8345 (ttmt) cc_final: 0.8068 (ttmm) REVERT: b 282 ASN cc_start: 0.7241 (m110) cc_final: 0.6908 (m110) REVERT: b 293 TYR cc_start: 0.8387 (t80) cc_final: 0.8133 (t80) REVERT: b 296 GLN cc_start: 0.8226 (tm-30) cc_final: 0.7978 (tm-30) REVERT: b 312 GLU cc_start: 0.7743 (pt0) cc_final: 0.7388 (pt0) REVERT: b 315 GLU cc_start: 0.7360 (tp30) cc_final: 0.6253 (tp30) REVERT: b 319 LEU cc_start: 0.8797 (mt) cc_final: 0.7690 (mp) REVERT: b 330 ASP cc_start: 0.8454 (m-30) cc_final: 0.7947 (m-30) REVERT: b 389 SER cc_start: 0.8020 (m) cc_final: 0.7477 (p) REVERT: b 393 GLN cc_start: 0.8034 (mm110) cc_final: 0.7557 (mp10) REVERT: b 418 GLU cc_start: 0.7368 (mm-30) cc_final: 0.6953 (mm-30) REVERT: b 439 GLN cc_start: 0.8091 (mm110) cc_final: 0.7716 (tp40) REVERT: b 454 GLU cc_start: 0.7634 (mm-30) cc_final: 0.7281 (mm-30) REVERT: b 458 LYS cc_start: 0.7706 (mttt) cc_final: 0.7458 (mtpp) REVERT: b 460 ARG cc_start: 0.7837 (ttt180) cc_final: 0.7564 (ttt180) REVERT: b 468 SER cc_start: 0.8145 (p) cc_final: 0.7895 (m) REVERT: b 495 ARG cc_start: 0.7888 (ttt90) cc_final: 0.7319 (ttm-80) REVERT: d 19 GLU cc_start: 0.7450 (tt0) cc_final: 0.7146 (mt-10) REVERT: d 36 ARG cc_start: 0.7654 (ttm170) cc_final: 0.7349 (ttp80) REVERT: d 44 MET cc_start: 0.8321 (mmm) cc_final: 0.7749 (mmm) REVERT: d 45 ASP cc_start: 0.6586 (t0) cc_final: 0.6155 (t0) REVERT: d 68 MET cc_start: 0.7794 (mtt) cc_final: 0.7560 (mtp) REVERT: d 71 LEU cc_start: 0.8477 (mt) cc_final: 0.8150 (mm) REVERT: d 176 ASP cc_start: 0.7703 (m-30) cc_final: 0.7102 (m-30) REVERT: d 180 LYS cc_start: 0.6551 (mttt) cc_final: 0.6305 (mttt) REVERT: d 206 ASP cc_start: 0.7528 (m-30) cc_final: 0.7193 (m-30) REVERT: d 210 ILE cc_start: 0.8303 (mm) cc_final: 0.7960 (mt) REVERT: d 213 VAL cc_start: 0.8493 (t) cc_final: 0.8122 (p) REVERT: d 277 LYS cc_start: 0.7749 (mtpp) cc_final: 0.7520 (ttmm) REVERT: d 331 LYS cc_start: 0.8037 (mmmt) cc_final: 0.7706 (mmmt) REVERT: d 333 ILE cc_start: 0.8258 (mm) cc_final: 0.7901 (mm) REVERT: d 335 ASP cc_start: 0.7496 (t0) cc_final: 0.6800 (t70) REVERT: d 338 LEU cc_start: 0.7899 (pp) cc_final: 0.7581 (mp) REVERT: d 352 GLU cc_start: 0.7096 (tt0) cc_final: 0.6883 (tt0) REVERT: d 389 GLU cc_start: 0.7222 (tp30) cc_final: 0.6669 (tp30) REVERT: d 425 LEU cc_start: 0.8359 (mt) cc_final: 0.8035 (mt) REVERT: d 448 GLU cc_start: 0.7616 (mt-10) cc_final: 0.7317 (mt-10) REVERT: d 468 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7163 (mt-10) REVERT: d 472 LYS cc_start: 0.7632 (mtpt) cc_final: 0.7179 (mtpt) REVERT: d 478 LEU cc_start: 0.6467 (OUTLIER) cc_final: 0.6061 (pp) REVERT: d 485 ARG cc_start: 0.7623 (ttp-110) cc_final: 0.7380 (ttp-110) REVERT: d 513 GLU cc_start: 0.7628 (mm-30) cc_final: 0.7399 (mm-30) REVERT: e 34 ASP cc_start: 0.6473 (t0) cc_final: 0.6159 (t0) REVERT: e 39 LYS cc_start: 0.8222 (mttt) cc_final: 0.7822 (mttm) REVERT: e 40 ARG cc_start: 0.8214 (tmm-80) cc_final: 0.7790 (ttt-90) REVERT: e 55 ARG cc_start: 0.7574 (ttm170) cc_final: 0.7359 (ttm170) REVERT: e 62 LYS cc_start: 0.8406 (ttmm) cc_final: 0.8160 (tttm) REVERT: e 72 LYS cc_start: 0.7877 (mmtm) cc_final: 0.7657 (mmtp) REVERT: e 95 GLU cc_start: 0.7273 (mt-10) cc_final: 0.7014 (mt-10) REVERT: e 96 LEU cc_start: 0.8578 (mp) cc_final: 0.8321 (mt) REVERT: e 102 LYS cc_start: 0.7804 (mttt) cc_final: 0.7473 (mttt) REVERT: e 151 ASP cc_start: 0.7698 (t0) cc_final: 0.7158 (t0) REVERT: e 158 ILE cc_start: 0.8606 (mm) cc_final: 0.8333 (mm) REVERT: e 173 ASP cc_start: 0.7496 (t0) cc_final: 0.7185 (t70) REVERT: e 179 PHE cc_start: 0.8191 (OUTLIER) cc_final: 0.7413 (t80) REVERT: e 181 LEU cc_start: 0.8111 (mm) cc_final: 0.7733 (mt) REVERT: e 185 LYS cc_start: 0.7955 (mttt) cc_final: 0.7551 (mttt) REVERT: e 202 GLU cc_start: 0.7534 (mm-30) cc_final: 0.7283 (mm-30) REVERT: e 206 GLU cc_start: 0.7302 (mm-30) cc_final: 0.6855 (mm-30) REVERT: e 229 ARG cc_start: 0.7845 (ttm-80) cc_final: 0.7519 (tpp80) REVERT: e 235 SER cc_start: 0.8681 (m) cc_final: 0.8260 (p) REVERT: e 243 VAL cc_start: 0.8114 (t) cc_final: 0.7781 (p) REVERT: e 268 LYS cc_start: 0.8318 (mmtt) cc_final: 0.7707 (mmtt) REVERT: e 294 GLU cc_start: 0.7829 (tt0) cc_final: 0.7571 (tt0) REVERT: e 295 TYR cc_start: 0.8332 (t80) cc_final: 0.7841 (t80) REVERT: e 297 LYS cc_start: 0.8287 (ttmm) cc_final: 0.8052 (ttmm) REVERT: e 319 ASP cc_start: 0.8037 (t70) cc_final: 0.7695 (t0) REVERT: e 324 GLN cc_start: 0.7375 (mt0) cc_final: 0.7139 (mt0) REVERT: e 352 GLU cc_start: 0.7280 (tp30) cc_final: 0.6643 (tp30) REVERT: e 379 ARG cc_start: 0.7549 (ptm-80) cc_final: 0.6856 (ptt90) REVERT: e 390 ASP cc_start: 0.7586 (p0) cc_final: 0.7295 (p0) REVERT: e 396 GLU cc_start: 0.6944 (mt-10) cc_final: 0.6301 (mt-10) REVERT: e 402 LYS cc_start: 0.7958 (mmmt) cc_final: 0.7503 (mmmt) REVERT: e 420 GLU cc_start: 0.7294 (mt-10) cc_final: 0.6897 (mt-10) REVERT: e 435 LYS cc_start: 0.8348 (ptmt) cc_final: 0.8061 (ptmm) REVERT: e 457 GLU cc_start: 0.7718 (mm-30) cc_final: 0.7279 (mm-30) REVERT: e 467 TYR cc_start: 0.8412 (m-80) cc_final: 0.7853 (m-80) REVERT: e 477 ASP cc_start: 0.7815 (t0) cc_final: 0.7406 (t0) REVERT: e 489 LEU cc_start: 0.8456 (mp) cc_final: 0.8234 (mp) REVERT: e 490 ASP cc_start: 0.7440 (t0) cc_final: 0.6968 (t0) REVERT: e 492 ILE cc_start: 0.7674 (mm) cc_final: 0.7429 (mm) REVERT: e 523 LYS cc_start: 0.8292 (mmtt) cc_final: 0.8033 (mmpt) REVERT: e 525 LEU cc_start: 0.8258 (mt) cc_final: 0.8057 (mp) REVERT: e 544 LEU cc_start: 0.7931 (tp) cc_final: 0.7712 (tp) REVERT: e 550 LYS cc_start: 0.7419 (mttm) cc_final: 0.6941 (mmtp) REVERT: e 557 SER cc_start: 0.8182 (t) cc_final: 0.7575 (p) REVERT: g 29 LYS cc_start: 0.7809 (tptm) cc_final: 0.7474 (tptm) REVERT: g 66 ARG cc_start: 0.7937 (tmm-80) cc_final: 0.7586 (ttp80) REVERT: g 72 HIS cc_start: 0.8057 (t-90) cc_final: 0.7831 (t70) REVERT: g 83 ARG cc_start: 0.7970 (mtp-110) cc_final: 0.7658 (mtp85) REVERT: g 86 ASP cc_start: 0.7731 (t0) cc_final: 0.7477 (t0) REVERT: g 102 GLU cc_start: 0.7340 (tp30) cc_final: 0.6126 (tp30) REVERT: g 131 ASP cc_start: 0.6984 (m-30) cc_final: 0.6122 (m-30) REVERT: g 152 LYS cc_start: 0.8094 (mttt) cc_final: 0.7663 (mmmm) REVERT: g 173 GLU cc_start: 0.7531 (mt-10) cc_final: 0.7317 (mt-10) REVERT: g 207 GLU cc_start: 0.7123 (tp30) cc_final: 0.6731 (tp30) REVERT: g 220 LEU cc_start: 0.7596 (OUTLIER) cc_final: 0.7296 (pp) REVERT: g 221 LYS cc_start: 0.8201 (mtmm) cc_final: 0.7567 (mtmm) REVERT: g 234 MET cc_start: 0.7433 (OUTLIER) cc_final: 0.7230 (mtp) REVERT: g 247 ASP cc_start: 0.6671 (m-30) cc_final: 0.6262 (m-30) REVERT: g 252 TYR cc_start: 0.5765 (t80) cc_final: 0.4970 (t80) REVERT: g 264 GLU cc_start: 0.7821 (tt0) cc_final: 0.7492 (tt0) REVERT: g 270 ASN cc_start: 0.8320 (OUTLIER) cc_final: 0.7739 (t0) REVERT: g 279 GLN cc_start: 0.7271 (OUTLIER) cc_final: 0.6961 (pt0) REVERT: g 281 GLN cc_start: 0.7579 (mm-40) cc_final: 0.7146 (tp40) REVERT: g 285 GLU cc_start: 0.7436 (mm-30) cc_final: 0.7205 (mm-30) REVERT: g 367 PHE cc_start: 0.7906 (m-10) cc_final: 0.7588 (m-10) REVERT: g 451 GLU cc_start: 0.6548 (tp30) cc_final: 0.5715 (tp30) REVERT: g 453 ASP cc_start: 0.7259 (t0) cc_final: 0.7035 (t0) REVERT: g 462 VAL cc_start: 0.8598 (p) cc_final: 0.8360 (p) REVERT: g 486 LYS cc_start: 0.8069 (tptm) cc_final: 0.7814 (tppp) REVERT: g 490 LYS cc_start: 0.8196 (OUTLIER) cc_final: 0.7823 (mtpp) REVERT: g 498 GLN cc_start: 0.7719 (pm20) cc_final: 0.7297 (pm20) REVERT: g 499 GLN cc_start: 0.8024 (pp30) cc_final: 0.7447 (pp30) REVERT: g 502 TYR cc_start: 0.7602 (t80) cc_final: 0.7232 (t80) REVERT: g 503 GLN cc_start: 0.7234 (tp-100) cc_final: 0.6693 (tm-30) REVERT: g 512 ILE cc_start: 0.8233 (mt) cc_final: 0.7984 (mm) REVERT: g 517 ILE cc_start: 0.8267 (mt) cc_final: 0.8055 (mm) REVERT: g 534 LYS cc_start: 0.7448 (tppp) cc_final: 0.7177 (ttmm) REVERT: g 545 ASP cc_start: 0.8021 (t0) cc_final: 0.7628 (t0) REVERT: g 550 LYS cc_start: 0.8183 (mppt) cc_final: 0.7700 (mmtm) REVERT: g 578 CYS cc_start: 0.7743 (m) cc_final: 0.7407 (m) REVERT: h 59 LYS cc_start: 0.7965 (mmmm) cc_final: 0.7715 (mmmm) REVERT: h 127 LYS cc_start: 0.8466 (tttm) cc_final: 0.7975 (ttmt) REVERT: h 159 GLU cc_start: 0.7510 (tt0) cc_final: 0.7294 (tt0) REVERT: h 174 ASN cc_start: 0.8143 (m-40) cc_final: 0.7872 (m110) REVERT: h 254 LYS cc_start: 0.7900 (ttpt) cc_final: 0.7541 (tttt) REVERT: h 267 TYR cc_start: 0.8547 (t80) cc_final: 0.8312 (t80) REVERT: h 272 ASP cc_start: 0.7477 (m-30) cc_final: 0.7081 (m-30) REVERT: h 274 GLU cc_start: 0.7455 (mm-30) cc_final: 0.7093 (mm-30) REVERT: h 277 LEU cc_start: 0.8169 (mt) cc_final: 0.7721 (mt) REVERT: h 287 GLU cc_start: 0.7741 (mt-10) cc_final: 0.7413 (mt-10) REVERT: h 302 LEU cc_start: 0.8202 (mt) cc_final: 0.7934 (tt) REVERT: h 311 ASN cc_start: 0.8381 (p0) cc_final: 0.7900 (p0) REVERT: h 322 ASP cc_start: 0.7455 (m-30) cc_final: 0.7105 (m-30) REVERT: h 333 SER cc_start: 0.8087 (m) cc_final: 0.7865 (p) REVERT: h 372 LYS cc_start: 0.8547 (mmtp) cc_final: 0.8201 (mmmm) REVERT: h 392 SER cc_start: 0.7955 (m) cc_final: 0.7434 (t) REVERT: h 422 LYS cc_start: 0.8328 (pptt) cc_final: 0.7786 (tttt) REVERT: h 426 ASP cc_start: 0.7727 (m-30) cc_final: 0.7272 (m-30) REVERT: h 444 LYS cc_start: 0.8404 (tppp) cc_final: 0.8044 (mtpp) REVERT: h 451 ARG cc_start: 0.7786 (ttm-80) cc_final: 0.7328 (ttm-80) REVERT: h 466 ASN cc_start: 0.7545 (m-40) cc_final: 0.6928 (m-40) REVERT: h 487 ASN cc_start: 0.7863 (t0) cc_final: 0.7625 (t0) REVERT: h 498 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.7275 (tp30) REVERT: h 501 LEU cc_start: 0.8260 (tp) cc_final: 0.7974 (tp) REVERT: h 504 ILE cc_start: 0.8303 (mt) cc_final: 0.7768 (mm) REVERT: h 508 ASN cc_start: 0.8134 (m110) cc_final: 0.7871 (m110) REVERT: h 512 GLU cc_start: 0.7169 (tt0) cc_final: 0.6961 (tt0) REVERT: h 521 ASP cc_start: 0.7733 (p0) cc_final: 0.7312 (p0) REVERT: h 523 THR cc_start: 0.7793 (m) cc_final: 0.7532 (t) REVERT: p 86 GLU cc_start: 0.6354 (mt-10) cc_final: 0.5972 (mp0) REVERT: p 147 LYS cc_start: 0.7368 (mmtt) cc_final: 0.7059 (mmtt) REVERT: p 179 GLU cc_start: 0.7711 (pt0) cc_final: 0.7453 (pt0) REVERT: p 213 LYS cc_start: 0.8467 (mttt) cc_final: 0.8006 (mttt) REVERT: p 214 MET cc_start: 0.7654 (tpt) cc_final: 0.6931 (tpt) REVERT: p 218 GLU cc_start: 0.7771 (mt-10) cc_final: 0.7310 (mt-10) REVERT: q 14 PHE cc_start: 0.7982 (m-80) cc_final: 0.7658 (m-80) REVERT: q 18 TYR cc_start: 0.7937 (m-80) cc_final: 0.6792 (m-80) REVERT: q 25 ASP cc_start: 0.7307 (m-30) cc_final: 0.6953 (m-30) REVERT: q 30 LYS cc_start: 0.8059 (mttt) cc_final: 0.7769 (mmmm) REVERT: q 37 GLU cc_start: 0.6912 (tp30) cc_final: 0.6589 (tp30) REVERT: q 73 ARG cc_start: 0.7374 (ttm170) cc_final: 0.7082 (ttm170) REVERT: q 116 LYS cc_start: 0.7975 (mmmm) cc_final: 0.7753 (ttpp) REVERT: q 133 MET cc_start: 0.6955 (ppp) cc_final: 0.6710 (ppp) REVERT: q 157 ASN cc_start: 0.8264 (m-40) cc_final: 0.7989 (m110) REVERT: q 158 GLU cc_start: 0.7600 (tp30) cc_final: 0.7336 (tp30) REVERT: q 211 LYS cc_start: 0.8158 (OUTLIER) cc_final: 0.7802 (mtmm) REVERT: q 224 LYS cc_start: 0.8152 (mttt) cc_final: 0.7707 (mmmm) REVERT: q 233 GLU cc_start: 0.6372 (mp0) cc_final: 0.5511 (mp0) REVERT: q 271 GLN cc_start: 0.8426 (tp40) cc_final: 0.7908 (tp40) REVERT: q 275 ASP cc_start: 0.7400 (m-30) cc_final: 0.6575 (m-30) REVERT: q 276 PHE cc_start: 0.8556 (t80) cc_final: 0.8015 (t80) REVERT: q 278 LYS cc_start: 0.7654 (mmtp) cc_final: 0.7360 (mmtm) REVERT: q 283 GLN cc_start: 0.7356 (tp40) cc_final: 0.7085 (tp40) REVERT: q 315 ARG cc_start: 0.7867 (tpp80) cc_final: 0.7605 (mmt90) REVERT: q 326 LYS cc_start: 0.8317 (tmtt) cc_final: 0.8088 (tmtt) REVERT: q 356 GLU cc_start: 0.6537 (tp30) cc_final: 0.5952 (tp30) REVERT: q 409 LYS cc_start: 0.7728 (tttp) cc_final: 0.7525 (tttp) REVERT: q 427 GLU cc_start: 0.6271 (mp0) cc_final: 0.5884 (mp0) REVERT: q 446 GLN cc_start: 0.8371 (tm-30) cc_final: 0.7913 (tm-30) REVERT: q 450 LYS cc_start: 0.7936 (mmmm) cc_final: 0.7707 (tppp) REVERT: q 457 GLU cc_start: 0.7769 (mm-30) cc_final: 0.7404 (mm-30) REVERT: q 510 LYS cc_start: 0.8054 (ptmt) cc_final: 0.7750 (ptmt) REVERT: q 520 MET cc_start: 0.7928 (mmm) cc_final: 0.7561 (mmt) REVERT: z 9 LYS cc_start: 0.8309 (mtpt) cc_final: 0.8065 (mttm) REVERT: z 14 ARG cc_start: 0.7427 (ptp90) cc_final: 0.7065 (ttm110) REVERT: z 15 ARG cc_start: 0.7655 (mtt90) cc_final: 0.7132 (ptp90) REVERT: z 100 GLU cc_start: 0.7495 (tp30) cc_final: 0.7099 (tp30) REVERT: z 107 ARG cc_start: 0.7735 (ttp-170) cc_final: 0.7496 (tmm-80) REVERT: z 128 GLU cc_start: 0.7411 (tp30) cc_final: 0.7097 (tp30) REVERT: z 131 LYS cc_start: 0.8163 (mmmt) cc_final: 0.7865 (mmmm) REVERT: z 195 GLU cc_start: 0.6848 (tt0) cc_final: 0.6372 (tt0) REVERT: z 197 MET cc_start: 0.7681 (mmp) cc_final: 0.7462 (mmp) REVERT: z 220 ARG cc_start: 0.7798 (mmm-85) cc_final: 0.7425 (mmp80) REVERT: z 241 GLU cc_start: 0.7676 (tt0) cc_final: 0.7294 (tt0) REVERT: z 244 LYS cc_start: 0.8580 (pttt) cc_final: 0.8002 (pttt) REVERT: z 253 TYR cc_start: 0.8433 (p90) cc_final: 0.7510 (p90) REVERT: z 273 LYS cc_start: 0.7910 (pttm) cc_final: 0.7706 (pttp) REVERT: z 283 GLU cc_start: 0.7200 (tp30) cc_final: 0.6769 (tp30) REVERT: z 307 ASP cc_start: 0.7763 (m-30) cc_final: 0.6914 (m-30) REVERT: z 311 LYS cc_start: 0.7236 (mttt) cc_final: 0.6971 (mttt) REVERT: z 337 GLN cc_start: 0.7416 (mm-40) cc_final: 0.6984 (mm-40) REVERT: z 353 LEU cc_start: 0.7495 (tp) cc_final: 0.7293 (tp) REVERT: z 357 GLU cc_start: 0.7361 (mt-10) cc_final: 0.6793 (mt-10) REVERT: z 369 GLU cc_start: 0.7191 (mm-30) cc_final: 0.6674 (mm-30) REVERT: z 374 LYS cc_start: 0.7956 (mmtt) cc_final: 0.7754 (mmmt) REVERT: z 385 HIS cc_start: 0.7485 (t70) cc_final: 0.7042 (t70) REVERT: z 396 ARG cc_start: 0.7310 (mtp-110) cc_final: 0.6934 (mtp-110) REVERT: z 408 ASP cc_start: 0.7646 (OUTLIER) cc_final: 0.7347 (p0) REVERT: z 426 LEU cc_start: 0.7830 (mt) cc_final: 0.7586 (mm) REVERT: z 441 LYS cc_start: 0.8124 (mttp) cc_final: 0.7616 (mptt) REVERT: z 452 LEU cc_start: 0.8423 (tp) cc_final: 0.7672 (tt) REVERT: z 456 LYS cc_start: 0.8184 (mtmm) cc_final: 0.7933 (mtmm) REVERT: z 460 LYS cc_start: 0.8384 (mttt) cc_final: 0.7966 (ttpp) REVERT: z 468 ASP cc_start: 0.7325 (m-30) cc_final: 0.7008 (m-30) REVERT: z 475 ASP cc_start: 0.6871 (m-30) cc_final: 0.6551 (m-30) REVERT: z 500 ASP cc_start: 0.7148 (t0) cc_final: 0.6835 (t0) outliers start: 348 outliers final: 215 residues processed: 2943 average time/residue: 0.7339 time to fit residues: 3540.8849 Evaluate side-chains 2918 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 2677 time to evaluate : 6.824 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 200 VAL Chi-restraints excluded: chain A residue 258 MET Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 392 ASP Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 495 ARG Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 119 THR Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 181 ILE Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 381 GLU Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 437 LEU Chi-restraints excluded: chain B residue 444 LEU Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain D residue 58 SER Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 94 THR Chi-restraints excluded: chain D residue 111 LEU Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 247 ASP Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 249 GLU Chi-restraints excluded: chain D residue 264 LEU Chi-restraints excluded: chain D residue 360 ILE Chi-restraints excluded: chain D residue 377 VAL Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 432 MET Chi-restraints excluded: chain D residue 474 GLU Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 271 ILE Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 296 GLN Chi-restraints excluded: chain E residue 357 SER Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 430 VAL Chi-restraints excluded: chain E residue 495 LEU Chi-restraints excluded: chain E residue 497 THR Chi-restraints excluded: chain E residue 505 GLU Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain E residue 521 ASP Chi-restraints excluded: chain E residue 522 MET Chi-restraints excluded: chain E residue 527 VAL Chi-restraints excluded: chain E residue 547 MET Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 155 ILE Chi-restraints excluded: chain G residue 253 LYS Chi-restraints excluded: chain G residue 256 GLU Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 276 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 314 CYS Chi-restraints excluded: chain G residue 350 THR Chi-restraints excluded: chain G residue 457 GLN Chi-restraints excluded: chain G residue 559 ILE Chi-restraints excluded: chain G residue 581 LEU Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 111 GLU Chi-restraints excluded: chain H residue 169 LYS Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 277 LEU Chi-restraints excluded: chain H residue 355 MET Chi-restraints excluded: chain H residue 368 CYS Chi-restraints excluded: chain H residue 370 GLN Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 57 ASN Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 93 LYS Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 151 THR Chi-restraints excluded: chain Q residue 168 SER Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 217 LEU Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 450 LYS Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain T residue 1 MET Chi-restraints excluded: chain T residue 147 MET Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 168 SER Chi-restraints excluded: chain T residue 224 ASP Chi-restraints excluded: chain T residue 256 ASN Chi-restraints excluded: chain T residue 329 GLU Chi-restraints excluded: chain T residue 356 VAL Chi-restraints excluded: chain T residue 363 MET Chi-restraints excluded: chain T residue 415 MET Chi-restraints excluded: chain Z residue 9 LYS Chi-restraints excluded: chain Z residue 19 LEU Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 35 THR Chi-restraints excluded: chain Z residue 159 LEU Chi-restraints excluded: chain Z residue 166 LEU Chi-restraints excluded: chain Z residue 261 LYS Chi-restraints excluded: chain Z residue 266 GLU Chi-restraints excluded: chain Z residue 299 LYS Chi-restraints excluded: chain Z residue 306 LEU Chi-restraints excluded: chain Z residue 313 ASN Chi-restraints excluded: chain Z residue 392 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 503 ILE Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 69 ILE Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 142 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 189 THR Chi-restraints excluded: chain a residue 200 VAL Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 211 LYS Chi-restraints excluded: chain a residue 215 GLU Chi-restraints excluded: chain a residue 287 LYS Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 499 ASN Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 528 LEU Chi-restraints excluded: chain a residue 544 MET Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 148 MET Chi-restraints excluded: chain b residue 196 ILE Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 276 ILE Chi-restraints excluded: chain b residue 421 ASN Chi-restraints excluded: chain d residue 93 THR Chi-restraints excluded: chain d residue 94 THR Chi-restraints excluded: chain d residue 120 ILE Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 292 ILE Chi-restraints excluded: chain d residue 313 VAL Chi-restraints excluded: chain d residue 336 ILE 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 139 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 236 ASP Chi-restraints excluded: chain e residue 259 LEU Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 404 VAL Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 429 VAL Chi-restraints excluded: chain e residue 440 VAL Chi-restraints excluded: chain e residue 494 THR Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 130 THR Chi-restraints excluded: chain g residue 181 THR Chi-restraints excluded: chain g residue 201 LYS Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 234 MET Chi-restraints excluded: chain g residue 251 GLU Chi-restraints excluded: chain g residue 270 ASN Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 283 MET Chi-restraints excluded: chain g residue 448 ILE Chi-restraints excluded: chain g residue 467 MET Chi-restraints excluded: chain g residue 490 LYS Chi-restraints excluded: chain g residue 505 VAL Chi-restraints excluded: chain g residue 527 LEU Chi-restraints excluded: chain h residue 7 THR Chi-restraints excluded: chain h residue 10 ILE Chi-restraints excluded: chain h residue 15 GLU Chi-restraints excluded: chain h residue 23 LYS Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 123 HIS Chi-restraints excluded: chain h residue 161 CYS Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 223 THR Chi-restraints excluded: chain h residue 261 VAL Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 378 LEU Chi-restraints excluded: chain h residue 385 VAL Chi-restraints excluded: chain h residue 419 GLU Chi-restraints excluded: chain h residue 429 LYS Chi-restraints excluded: chain h residue 430 THR Chi-restraints excluded: chain h residue 437 MET Chi-restraints excluded: chain h residue 498 GLU Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 62 ILE Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 65 THR Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 211 LYS Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 256 ILE Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 305 VAL Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 499 VAL Chi-restraints excluded: chain q residue 514 GLU Chi-restraints excluded: chain z residue 33 LEU Chi-restraints excluded: chain z residue 45 MET Chi-restraints excluded: chain z residue 67 GLN Chi-restraints excluded: chain z residue 69 GLN Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 424 ARG Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 903 random chunks: chunk 726 optimal weight: 7.9990 chunk 495 optimal weight: 7.9990 chunk 12 optimal weight: 1.9990 chunk 649 optimal weight: 3.9990 chunk 360 optimal weight: 1.9990 chunk 744 optimal weight: 8.9990 chunk 603 optimal weight: 0.6980 chunk 1 optimal weight: 9.9990 chunk 445 optimal weight: 0.9980 chunk 783 optimal weight: 20.0000 chunk 220 optimal weight: 0.8980 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 204 ASN A 209 HIS A 485 GLN B 172 HIS D 112 ASN D 251 ASN D 384 ASN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 210 ASN E 253 GLN E 537 GLN E 543 GLN G 72 HIS ** G 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 567 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 291 ASN H 305 GLN ** H 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 505 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 52 ASN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 6 HIS T 52 ASN ** T 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 481 HIS b 118 GLN b 220 ASN b 420 GLN b 475 ASN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 289 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 142 HIS ** e 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 299 GLN ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 123 HIS h 345 HIS h 505 ASN p 91 GLN p 158 GLN q 92 GLN z 298 GLN ** z 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 356 GLN ** z 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7176 moved from start: 0.5306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 71141 Z= 0.209 Angle : 0.619 13.391 96039 Z= 0.300 Chirality : 0.043 0.265 11394 Planarity : 0.004 0.085 12309 Dihedral : 6.676 137.515 9852 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 11.17 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.77 % Favored : 96.19 % Rotamer: Outliers : 4.51 % Allowed : 21.42 % Favored : 74.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.02 % Twisted Proline : 0.39 % 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: -0.27 (0.09), residues: 9049 helix: 0.83 (0.08), residues: 4341 sheet: -0.73 (0.15), residues: 1089 loop : -1.19 (0.10), residues: 3619 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP G 560 HIS 0.011 0.001 HIS h 123 PHE 0.036 0.001 PHE d 169 TYR 0.024 0.001 TYR T 36 ARG 0.009 0.001 ARG E 177 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3130 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 2782 time to evaluate : 6.451 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: A 60 PHE cc_start: 0.8794 (p90) cc_final: 0.8424 (p90) REVERT: A 72 LEU cc_start: 0.8254 (OUTLIER) cc_final: 0.8037 (mm) REVERT: A 81 LYS cc_start: 0.8069 (mmtp) cc_final: 0.7761 (mttp) REVERT: A 98 THR cc_start: 0.8286 (m) cc_final: 0.7814 (p) REVERT: A 107 GLU cc_start: 0.7453 (tp30) cc_final: 0.6756 (tp30) REVERT: A 114 GLU cc_start: 0.7586 (mm-30) cc_final: 0.7324 (mm-30) REVERT: A 130 ARG cc_start: 0.7841 (mtt-85) cc_final: 0.7328 (mtp85) REVERT: A 138 ARG cc_start: 0.7880 (tmt170) cc_final: 0.7280 (tmt170) REVERT: A 179 MET cc_start: 0.7100 (ptm) cc_final: 0.6684 (ptm) REVERT: A 182 ASP cc_start: 0.7577 (m-30) cc_final: 0.7204 (m-30) REVERT: A 230 SER cc_start: 0.8466 (t) cc_final: 0.7918 (p) REVERT: A 236 ARG cc_start: 0.7606 (ttt90) cc_final: 0.7274 (ttm-80) REVERT: A 253 LYS cc_start: 0.8486 (mtpt) cc_final: 0.7875 (tptm) REVERT: A 271 GLU cc_start: 0.7418 (tt0) cc_final: 0.6965 (tt0) REVERT: A 283 GLU cc_start: 0.7255 (mt-10) cc_final: 0.6981 (mt-10) REVERT: A 303 ASP cc_start: 0.7269 (p0) cc_final: 0.6872 (p0) REVERT: A 312 GLU cc_start: 0.7355 (mt-10) cc_final: 0.6988 (mt-10) REVERT: A 323 LYS cc_start: 0.8372 (tptp) cc_final: 0.7993 (tptp) REVERT: A 325 ASP cc_start: 0.7672 (p0) cc_final: 0.7254 (p0) REVERT: A 328 ARG cc_start: 0.8228 (mtm110) cc_final: 0.7621 (mtm180) REVERT: A 331 ARG cc_start: 0.8201 (mtp85) cc_final: 0.7871 (ttt-90) REVERT: A 357 LEU cc_start: 0.7957 (mt) cc_final: 0.7709 (mp) REVERT: A 379 LYS cc_start: 0.8317 (tptm) cc_final: 0.7912 (mmmm) REVERT: A 397 GLU cc_start: 0.7329 (tm-30) cc_final: 0.6800 (tm-30) REVERT: A 398 MET cc_start: 0.7892 (mmm) cc_final: 0.7507 (mtt) REVERT: A 399 GLU cc_start: 0.7331 (tt0) cc_final: 0.6914 (tt0) REVERT: A 401 SER cc_start: 0.8484 (p) cc_final: 0.8230 (p) REVERT: A 434 ASP cc_start: 0.7751 (m-30) cc_final: 0.7490 (m-30) REVERT: A 450 GLU cc_start: 0.7749 (mm-30) cc_final: 0.7355 (mm-30) REVERT: A 456 LEU cc_start: 0.8328 (OUTLIER) cc_final: 0.7985 (mm) REVERT: A 476 LYS cc_start: 0.8316 (mttt) cc_final: 0.7909 (mmmm) REVERT: A 478 ARG cc_start: 0.7831 (mtp180) cc_final: 0.7568 (mtp180) REVERT: A 481 HIS cc_start: 0.8238 (m-70) cc_final: 0.7740 (m-70) REVERT: A 506 ARG cc_start: 0.8108 (mtm-85) cc_final: 0.7754 (mtm110) REVERT: A 508 LYS cc_start: 0.8263 (ptpp) cc_final: 0.8008 (ptpp) REVERT: A 529 LYS cc_start: 0.7658 (mttt) cc_final: 0.6579 (mtmm) REVERT: A 533 GLU cc_start: 0.7395 (mm-30) cc_final: 0.6907 (mm-30) REVERT: A 542 ASP cc_start: 0.7903 (t0) cc_final: 0.7139 (t0) REVERT: A 544 MET cc_start: 0.6928 (tpp) cc_final: 0.6645 (tpp) REVERT: B 17 ASN cc_start: 0.7384 (OUTLIER) cc_final: 0.7119 (p0) REVERT: B 75 LYS cc_start: 0.8356 (mmtp) cc_final: 0.8113 (mmtp) REVERT: B 84 GLN cc_start: 0.8655 (tp40) cc_final: 0.8270 (tp-100) REVERT: B 101 GLU cc_start: 0.7714 (tp30) cc_final: 0.7003 (tp30) REVERT: B 104 ARG cc_start: 0.8155 (ttm-80) cc_final: 0.7736 (ttm110) REVERT: B 105 GLU cc_start: 0.7896 (tp30) cc_final: 0.7390 (tp30) REVERT: B 111 ASP cc_start: 0.7630 (t0) cc_final: 0.7257 (t0) REVERT: B 112 GLN cc_start: 0.7664 (tm-30) cc_final: 0.7354 (tm-30) REVERT: B 133 ASP cc_start: 0.7199 (m-30) cc_final: 0.6774 (m-30) REVERT: B 151 GLU cc_start: 0.7627 (tt0) cc_final: 0.7338 (tt0) REVERT: B 178 THR cc_start: 0.8131 (t) cc_final: 0.7734 (p) REVERT: B 235 ASN cc_start: 0.7705 (m-40) cc_final: 0.7444 (t0) REVERT: B 254 SER cc_start: 0.8273 (t) cc_final: 0.7861 (p) REVERT: B 263 LYS cc_start: 0.8498 (tppp) cc_final: 0.8260 (tppp) REVERT: B 282 ASN cc_start: 0.7182 (m110) cc_final: 0.6832 (t0) REVERT: B 315 GLU cc_start: 0.7308 (tp30) cc_final: 0.6992 (tp30) REVERT: B 344 GLU cc_start: 0.6763 (tt0) cc_final: 0.6384 (tt0) REVERT: B 379 GLU cc_start: 0.7510 (tp30) cc_final: 0.7228 (tp30) REVERT: B 386 ASP cc_start: 0.6830 (m-30) cc_final: 0.6531 (m-30) REVERT: B 418 GLU cc_start: 0.7211 (mm-30) cc_final: 0.6796 (mm-30) REVERT: B 495 ARG cc_start: 0.8416 (ttm-80) cc_final: 0.8105 (ttm-80) REVERT: B 499 SER cc_start: 0.8666 (t) cc_final: 0.8316 (p) REVERT: B 513 ASN cc_start: 0.8309 (t0) cc_final: 0.7760 (t0) REVERT: B 518 ARG cc_start: 0.7540 (mtp85) cc_final: 0.7194 (mtp85) REVERT: D 13 ASN cc_start: 0.8224 (t0) cc_final: 0.7828 (t0) REVERT: D 39 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.8002 (tt) REVERT: D 44 MET cc_start: 0.7636 (mmm) cc_final: 0.6922 (mmm) REVERT: D 47 MET cc_start: 0.6957 (ttp) cc_final: 0.6612 (ttp) REVERT: D 71 LEU cc_start: 0.8440 (mt) cc_final: 0.8076 (mt) REVERT: D 80 GLU cc_start: 0.6941 (mt-10) cc_final: 0.6481 (mt-10) REVERT: D 98 ILE cc_start: 0.8118 (tt) cc_final: 0.7622 (pt) REVERT: D 108 GLU cc_start: 0.7671 (tt0) cc_final: 0.7355 (tt0) REVERT: D 130 ARG cc_start: 0.8093 (tpt90) cc_final: 0.7778 (tpt170) REVERT: D 231 LYS cc_start: 0.8290 (pttm) cc_final: 0.8032 (ttpp) REVERT: D 238 GLN cc_start: 0.8154 (tt0) cc_final: 0.7831 (tt0) REVERT: D 249 GLU cc_start: 0.7640 (OUTLIER) cc_final: 0.7289 (pt0) REVERT: D 262 LYS cc_start: 0.7877 (mttt) cc_final: 0.7583 (mmtm) REVERT: D 265 LYS cc_start: 0.8413 (mttt) cc_final: 0.7984 (tttt) REVERT: D 277 LYS cc_start: 0.8091 (OUTLIER) cc_final: 0.7710 (tttm) REVERT: D 279 LYS cc_start: 0.8265 (mmmt) cc_final: 0.7779 (tppp) REVERT: D 290 LYS cc_start: 0.7917 (mttp) cc_final: 0.7463 (mtpp) REVERT: D 317 GLU cc_start: 0.7200 (tm-30) cc_final: 0.5616 (tm-30) REVERT: D 318 ARG cc_start: 0.7971 (ttt180) cc_final: 0.7720 (ttt-90) REVERT: D 319 GLU cc_start: 0.7542 (mm-30) cc_final: 0.6736 (mm-30) REVERT: D 320 GLU cc_start: 0.7103 (mt-10) cc_final: 0.6404 (mt-10) REVERT: D 331 LYS cc_start: 0.8170 (mttt) cc_final: 0.7684 (mtpp) REVERT: D 348 ASP cc_start: 0.6835 (m-30) cc_final: 0.6392 (m-30) REVERT: D 359 LYS cc_start: 0.8150 (mmtt) cc_final: 0.7948 (mmtt) REVERT: D 389 GLU cc_start: 0.7329 (tp30) cc_final: 0.6761 (tp30) REVERT: D 401 ILE cc_start: 0.7937 (mm) cc_final: 0.7670 (mt) REVERT: D 420 GLU cc_start: 0.7423 (tp30) cc_final: 0.6972 (tp30) REVERT: D 427 LYS cc_start: 0.8453 (tttt) cc_final: 0.7894 (ttpp) REVERT: D 430 ARG cc_start: 0.7727 (ptp90) cc_final: 0.7394 (mtm-85) REVERT: D 441 GLN cc_start: 0.7678 (tp40) cc_final: 0.7012 (tp40) REVERT: D 456 GLU cc_start: 0.7430 (tp30) cc_final: 0.6584 (tp30) REVERT: D 472 LYS cc_start: 0.8027 (mmtt) cc_final: 0.7730 (mmmm) REVERT: D 477 GLU cc_start: 0.7238 (mm-30) cc_final: 0.6729 (mm-30) REVERT: D 480 ASP cc_start: 0.7227 (OUTLIER) cc_final: 0.7000 (m-30) REVERT: D 497 ILE cc_start: 0.7936 (mt) cc_final: 0.7650 (mm) REVERT: E 39 LYS cc_start: 0.7960 (mttm) cc_final: 0.7629 (ptpp) REVERT: E 83 ILE cc_start: 0.8725 (mt) cc_final: 0.8314 (pt) REVERT: E 85 ASN cc_start: 0.7694 (p0) cc_final: 0.7333 (p0) REVERT: E 95 GLU cc_start: 0.7002 (tt0) cc_final: 0.6598 (tt0) REVERT: E 117 ASP cc_start: 0.6964 (t0) cc_final: 0.6620 (t0) REVERT: E 127 SER cc_start: 0.8064 (m) cc_final: 0.7285 (p) REVERT: E 131 ASP cc_start: 0.7493 (m-30) cc_final: 0.7197 (m-30) REVERT: E 151 ASP cc_start: 0.6854 (m-30) cc_final: 0.6369 (m-30) REVERT: E 152 GLU cc_start: 0.7276 (mm-30) cc_final: 0.6878 (mm-30) REVERT: E 155 LYS cc_start: 0.7745 (mtmt) cc_final: 0.7520 (mtmt) REVERT: E 160 LYS cc_start: 0.7664 (ttpp) cc_final: 0.7045 (ttpp) REVERT: E 163 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7507 (mt-10) REVERT: E 185 LYS cc_start: 0.7934 (mttt) cc_final: 0.7641 (mttp) REVERT: E 192 ILE cc_start: 0.8173 (tp) cc_final: 0.7950 (tp) REVERT: E 248 ASP cc_start: 0.6825 (p0) cc_final: 0.6608 (p0) REVERT: E 284 LYS cc_start: 0.8225 (ptmt) cc_final: 0.7737 (ptmm) REVERT: E 286 LYS cc_start: 0.7910 (mtmt) cc_final: 0.7552 (mtmm) REVERT: E 295 TYR cc_start: 0.8616 (t80) cc_final: 0.7688 (t80) REVERT: E 302 GLU cc_start: 0.7790 (tt0) cc_final: 0.7481 (tt0) REVERT: E 307 LYS cc_start: 0.7884 (ttmm) cc_final: 0.7271 (mmmm) REVERT: E 308 GLU cc_start: 0.7871 (tt0) cc_final: 0.7462 (tt0) REVERT: E 311 ASP cc_start: 0.7150 (m-30) cc_final: 0.6526 (m-30) REVERT: E 314 LYS cc_start: 0.8007 (tppp) cc_final: 0.7734 (ttmm) REVERT: E 330 GLU cc_start: 0.7638 (mt-10) cc_final: 0.6972 (mt-10) REVERT: E 339 ASP cc_start: 0.7372 (t0) cc_final: 0.6874 (t0) REVERT: E 350 GLU cc_start: 0.7735 (mm-30) cc_final: 0.7441 (mm-30) REVERT: E 352 GLU cc_start: 0.6903 (tt0) cc_final: 0.6661 (tt0) REVERT: E 367 GLN cc_start: 0.7156 (mt0) cc_final: 0.6854 (mp10) REVERT: E 369 LEU cc_start: 0.7878 (OUTLIER) cc_final: 0.7626 (tp) REVERT: E 402 LYS cc_start: 0.8234 (mtmt) cc_final: 0.7984 (mtmt) REVERT: E 421 ARG cc_start: 0.7320 (ptp90) cc_final: 0.6836 (mtm110) REVERT: E 426 SER cc_start: 0.8153 (t) cc_final: 0.7883 (p) REVERT: E 450 MET cc_start: 0.8004 (mtm) cc_final: 0.7612 (mtm) REVERT: E 457 GLU cc_start: 0.7552 (mm-30) cc_final: 0.6977 (mm-30) REVERT: E 461 GLN cc_start: 0.8058 (tm-30) cc_final: 0.7042 (tm-30) REVERT: E 466 GLN cc_start: 0.8210 (tt0) cc_final: 0.7359 (pm20) REVERT: E 470 ARG cc_start: 0.8073 (tpp80) cc_final: 0.7602 (mmt90) REVERT: E 523 LYS cc_start: 0.8167 (mttt) cc_final: 0.7787 (mttm) REVERT: E 528 VAL cc_start: 0.7643 (t) cc_final: 0.7212 (m) REVERT: E 532 ILE cc_start: 0.7786 (OUTLIER) cc_final: 0.7575 (tp) REVERT: G 15 THR cc_start: 0.6490 (m) cc_final: 0.6115 (p) REVERT: G 44 MET cc_start: 0.8138 (mmm) cc_final: 0.7445 (mmm) REVERT: G 64 ILE cc_start: 0.8345 (mt) cc_final: 0.7851 (mm) REVERT: G 67 GLU cc_start: 0.7395 (mm-30) cc_final: 0.7041 (mm-30) REVERT: G 69 ASP cc_start: 0.7796 (t0) cc_final: 0.7500 (t0) REVERT: G 79 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7862 (mm) REVERT: G 80 GLU cc_start: 0.7099 (mm-30) cc_final: 0.6622 (mm-30) REVERT: G 86 ASP cc_start: 0.8020 (t0) cc_final: 0.6963 (t0) REVERT: G 87 GLU cc_start: 0.6714 (mp0) cc_final: 0.5977 (mp0) REVERT: G 110 TYR cc_start: 0.7978 (m-10) cc_final: 0.7243 (m-10) REVERT: G 119 VAL cc_start: 0.8096 (t) cc_final: 0.7694 (p) REVERT: G 151 MET cc_start: 0.8125 (tpp) cc_final: 0.7863 (mmt) REVERT: G 152 LYS cc_start: 0.8068 (mttt) cc_final: 0.7761 (mttt) REVERT: G 171 MET cc_start: 0.7910 (mmp) cc_final: 0.7547 (mmm) REVERT: G 173 GLU cc_start: 0.7634 (tp30) cc_final: 0.6094 (tp30) REVERT: G 177 ASP cc_start: 0.7409 (m-30) cc_final: 0.5483 (m-30) REVERT: G 221 LYS cc_start: 0.8212 (tptm) cc_final: 0.7939 (tptm) REVERT: G 226 ASN cc_start: 0.7637 (t0) cc_final: 0.7412 (t0) REVERT: G 234 MET cc_start: 0.7869 (mmt) cc_final: 0.7406 (mmt) REVERT: G 251 GLU cc_start: 0.7514 (OUTLIER) cc_final: 0.7045 (pt0) REVERT: G 253 LYS cc_start: 0.7357 (OUTLIER) cc_final: 0.6901 (mptp) REVERT: G 260 ASN cc_start: 0.8271 (t0) cc_final: 0.7787 (t0) REVERT: G 264 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7667 (mt-10) REVERT: G 269 TRP cc_start: 0.7356 (OUTLIER) cc_final: 0.6432 (t60) REVERT: G 279 GLN cc_start: 0.7477 (mm110) cc_final: 0.6609 (mm110) REVERT: G 281 GLN cc_start: 0.7992 (mm-40) cc_final: 0.7417 (tp40) REVERT: G 311 LYS cc_start: 0.8699 (mmmm) cc_final: 0.8387 (mmmm) REVERT: G 319 ARG cc_start: 0.8033 (ptp90) cc_final: 0.7804 (ptp-170) REVERT: G 356 LYS cc_start: 0.7054 (tmmt) cc_final: 0.6804 (tmmt) REVERT: G 370 ASN cc_start: 0.6954 (t0) cc_final: 0.6704 (t0) REVERT: G 435 LYS cc_start: 0.8195 (mmmm) cc_final: 0.7820 (mtpp) REVERT: G 451 GLU cc_start: 0.7560 (tp30) cc_final: 0.7190 (tp30) REVERT: G 457 GLN cc_start: 0.7995 (OUTLIER) cc_final: 0.7344 (mp10) REVERT: G 464 ARG cc_start: 0.7749 (mtm180) cc_final: 0.7412 (mtp85) REVERT: G 480 GLU cc_start: 0.7886 (mp0) cc_final: 0.7610 (mp0) REVERT: G 493 GLN cc_start: 0.7214 (mp10) cc_final: 0.6822 (mp10) REVERT: G 503 GLN cc_start: 0.7505 (tm-30) cc_final: 0.6587 (tm-30) REVERT: G 510 GLU cc_start: 0.7392 (pt0) cc_final: 0.7125 (pt0) REVERT: G 518 GLN cc_start: 0.7573 (mt0) cc_final: 0.7352 (mt0) REVERT: G 526 ARG cc_start: 0.7606 (ptt180) cc_final: 0.7159 (ptt180) REVERT: G 552 VAL cc_start: 0.8271 (t) cc_final: 0.7977 (m) REVERT: G 561 GLU cc_start: 0.6984 (mt-10) cc_final: 0.6595 (mt-10) REVERT: G 578 CYS cc_start: 0.7706 (m) cc_final: 0.7370 (m) REVERT: H 20 SER cc_start: 0.7310 (OUTLIER) cc_final: 0.6299 (m) REVERT: H 63 SER cc_start: 0.8120 (t) cc_final: 0.7116 (m) REVERT: H 71 LYS cc_start: 0.7903 (tppp) cc_final: 0.7546 (ttmm) REVERT: H 72 LEU cc_start: 0.8715 (mm) cc_final: 0.8200 (mm) REVERT: H 122 SER cc_start: 0.8239 (m) cc_final: 0.7708 (p) REVERT: H 138 GLU cc_start: 0.7413 (mt-10) cc_final: 0.7049 (mt-10) REVERT: H 161 CYS cc_start: 0.7380 (m) cc_final: 0.7024 (m) REVERT: H 181 MET cc_start: 0.7548 (ppp) cc_final: 0.6833 (ppp) REVERT: H 249 GLU cc_start: 0.7083 (pt0) cc_final: 0.6791 (pt0) REVERT: H 280 GLU cc_start: 0.7773 (tp30) cc_final: 0.7009 (tp30) REVERT: H 284 GLN cc_start: 0.7912 (mt0) cc_final: 0.7241 (mt0) REVERT: H 295 SER cc_start: 0.8050 (m) cc_final: 0.7317 (p) REVERT: H 324 ASN cc_start: 0.7708 (m-40) cc_final: 0.7505 (m-40) REVERT: H 326 VAL cc_start: 0.8440 (t) cc_final: 0.8019 (p) REVERT: H 356 GLN cc_start: 0.7627 (tp40) cc_final: 0.7024 (tp40) REVERT: H 370 GLN cc_start: 0.8066 (pp30) cc_final: 0.7594 (pp30) REVERT: H 372 LYS cc_start: 0.8357 (mmmt) cc_final: 0.8099 (mmmt) REVERT: H 379 ARG cc_start: 0.7540 (ptp-110) cc_final: 0.7118 (mtp-110) REVERT: H 391 ARG cc_start: 0.7963 (mtt90) cc_final: 0.7078 (mtt90) REVERT: H 395 ASP cc_start: 0.6602 (m-30) cc_final: 0.6273 (m-30) REVERT: H 401 LYS cc_start: 0.8251 (tttt) cc_final: 0.7862 (ttmm) REVERT: H 419 GLU cc_start: 0.6909 (mm-30) cc_final: 0.6526 (mm-30) REVERT: H 421 SER cc_start: 0.8572 (m) cc_final: 0.8030 (t) REVERT: H 422 LYS cc_start: 0.7004 (tttt) cc_final: 0.6681 (tttt) REVERT: H 429 LYS cc_start: 0.8315 (ttpt) cc_final: 0.7970 (ttpt) REVERT: H 452 GLN cc_start: 0.7500 (tp-100) cc_final: 0.6552 (tp-100) REVERT: H 453 LEU cc_start: 0.8712 (OUTLIER) cc_final: 0.8426 (mt) REVERT: H 455 GLU cc_start: 0.7537 (mt-10) cc_final: 0.7261 (mt-10) REVERT: H 463 GLU cc_start: 0.7207 (tt0) cc_final: 0.6833 (tt0) REVERT: H 467 LYS cc_start: 0.8494 (mmmm) cc_final: 0.8121 (mtpp) REVERT: H 477 LYS cc_start: 0.6471 (tmtt) cc_final: 0.5856 (tmmt) REVERT: H 482 VAL cc_start: 0.8332 (t) cc_final: 0.7923 (m) REVERT: H 498 GLU cc_start: 0.7457 (tt0) cc_final: 0.6815 (tt0) REVERT: Q 44 THR cc_start: 0.7960 (p) cc_final: 0.7694 (m) REVERT: Q 90 GLU cc_start: 0.7225 (tp30) cc_final: 0.6573 (tp30) REVERT: Q 96 MET cc_start: 0.7417 (mtp) cc_final: 0.7165 (mtm) REVERT: Q 120 MET cc_start: 0.7775 (ttm) cc_final: 0.7483 (mtm) REVERT: Q 140 LYS cc_start: 0.7900 (ttmm) cc_final: 0.7536 (ttmm) REVERT: Q 141 GLU cc_start: 0.7428 (mm-30) cc_final: 0.7119 (mm-30) REVERT: Q 144 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7258 (mm-30) REVERT: Q 151 THR cc_start: 0.6170 (OUTLIER) cc_final: 0.5840 (p) REVERT: Q 167 ILE cc_start: 0.7829 (pt) cc_final: 0.7621 (mm) REVERT: Q 169 SER cc_start: 0.8264 (m) cc_final: 0.8013 (p) REVERT: Q 179 SER cc_start: 0.8723 (m) cc_final: 0.8219 (p) REVERT: Q 180 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7569 (mm-30) REVERT: Q 182 VAL cc_start: 0.8515 (t) cc_final: 0.8207 (p) REVERT: Q 224 LYS cc_start: 0.8727 (mmtt) cc_final: 0.8298 (mmtt) REVERT: Q 254 LEU cc_start: 0.7610 (mt) cc_final: 0.7380 (mm) REVERT: Q 271 GLN cc_start: 0.7957 (tp40) cc_final: 0.7642 (tp40) REVERT: Q 274 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8409 (mm) REVERT: Q 278 LYS cc_start: 0.8498 (mttt) cc_final: 0.8211 (mttt) REVERT: Q 288 MET cc_start: 0.7933 (mmt) cc_final: 0.7500 (mmt) REVERT: Q 293 ASP cc_start: 0.7529 (m-30) cc_final: 0.7094 (m-30) REVERT: Q 325 SER cc_start: 0.6351 (OUTLIER) cc_final: 0.5519 (t) REVERT: Q 327 PHE cc_start: 0.8211 (m-10) cc_final: 0.7982 (m-80) REVERT: Q 330 ARG cc_start: 0.7676 (mtp180) cc_final: 0.7352 (ttm110) REVERT: Q 333 CYS cc_start: 0.7892 (m) cc_final: 0.7352 (p) REVERT: Q 334 ARG cc_start: 0.7862 (mtp180) cc_final: 0.7576 (mtp180) REVERT: Q 359 LYS cc_start: 0.7592 (mmmt) cc_final: 0.7055 (tppt) REVERT: Q 429 GLU cc_start: 0.7932 (tp30) cc_final: 0.7224 (tp30) REVERT: Q 436 LYS cc_start: 0.7932 (mtpt) cc_final: 0.7595 (mttt) REVERT: Q 465 GLU cc_start: 0.7314 (tm-30) cc_final: 0.6682 (tm-30) REVERT: Q 470 ASP cc_start: 0.6741 (t0) cc_final: 0.5937 (t0) REVERT: Q 473 GLU cc_start: 0.7363 (pm20) cc_final: 0.6562 (pm20) REVERT: Q 477 ASN cc_start: 0.8532 (t0) cc_final: 0.8115 (t0) REVERT: Q 511 ASP cc_start: 0.6969 (m-30) cc_final: 0.6473 (m-30) REVERT: Q 518 TYR cc_start: 0.7982 (m-80) cc_final: 0.7265 (m-80) REVERT: Q 542 ASP cc_start: 0.6193 (m-30) cc_final: 0.5961 (m-30) REVERT: T 11 GLN cc_start: 0.8089 (tm-30) cc_final: 0.7587 (tm-30) REVERT: T 21 TRP cc_start: 0.8114 (m100) cc_final: 0.7794 (m100) REVERT: T 33 ASN cc_start: 0.7677 (m-40) cc_final: 0.7266 (m-40) REVERT: T 50 TYR cc_start: 0.7884 (m-80) cc_final: 0.7510 (m-80) REVERT: T 92 PHE cc_start: 0.7110 (p90) cc_final: 0.6890 (p90) REVERT: T 99 ASN cc_start: 0.8193 (t0) cc_final: 0.7775 (t0) REVERT: T 101 TRP cc_start: 0.8082 (t60) cc_final: 0.7454 (t60) REVERT: T 108 GLU cc_start: 0.7119 (mp0) cc_final: 0.6709 (mp0) REVERT: T 111 GLU cc_start: 0.7356 (mm-30) cc_final: 0.7053 (mm-30) REVERT: T 134 GLN cc_start: 0.6912 (mt0) cc_final: 0.6665 (mt0) REVERT: T 161 ASP cc_start: 0.6352 (p0) cc_final: 0.5935 (p0) REVERT: T 208 TYR cc_start: 0.7866 (t80) cc_final: 0.7497 (t80) REVERT: T 227 ASN cc_start: 0.7719 (t0) cc_final: 0.7360 (t0) REVERT: T 241 ARG cc_start: 0.7166 (mtm110) cc_final: 0.6960 (mtm180) REVERT: T 251 ARG cc_start: 0.7079 (OUTLIER) cc_final: 0.6790 (ppt170) REVERT: T 253 LEU cc_start: 0.8575 (mt) cc_final: 0.8203 (mt) REVERT: T 262 ARG cc_start: 0.7134 (mmt180) cc_final: 0.6001 (mmt180) REVERT: T 288 GLU cc_start: 0.7772 (tp30) cc_final: 0.7457 (tp30) REVERT: T 307 ASN cc_start: 0.7644 (m-40) cc_final: 0.7374 (m-40) REVERT: T 316 PHE cc_start: 0.7600 (m-10) cc_final: 0.7370 (m-80) REVERT: T 327 GLU cc_start: 0.7621 (mt-10) cc_final: 0.7014 (mt-10) REVERT: T 376 GLU cc_start: 0.7231 (mm-30) cc_final: 0.6922 (mm-30) REVERT: T 380 ARG cc_start: 0.7337 (mtm110) cc_final: 0.6871 (mtm110) REVERT: T 384 GLN cc_start: 0.8018 (mm-40) cc_final: 0.7620 (mm-40) REVERT: T 403 MET cc_start: 0.7103 (ppp) cc_final: 0.6833 (ppp) REVERT: T 404 ASP cc_start: 0.7552 (m-30) cc_final: 0.7090 (m-30) REVERT: T 405 GLU cc_start: 0.7196 (tp30) cc_final: 0.6666 (tp30) REVERT: T 421 GLU cc_start: 0.7204 (mt-10) cc_final: 0.6719 (tt0) REVERT: Z 31 SER cc_start: 0.8408 (t) cc_final: 0.8045 (p) REVERT: Z 42 THR cc_start: 0.7724 (p) cc_final: 0.7195 (t) REVERT: Z 64 THR cc_start: 0.8137 (p) cc_final: 0.7344 (t) REVERT: Z 69 GLN cc_start: 0.7109 (mt0) cc_final: 0.6743 (mt0) REVERT: Z 83 GLN cc_start: 0.8496 (tm-30) cc_final: 0.8214 (tm-30) REVERT: Z 85 GLU cc_start: 0.7246 (tt0) cc_final: 0.6724 (tt0) REVERT: Z 128 GLU cc_start: 0.7227 (mm-30) cc_final: 0.6862 (mm-30) REVERT: Z 135 GLU cc_start: 0.7686 (mt-10) cc_final: 0.7470 (mt-10) REVERT: Z 159 LEU cc_start: 0.8042 (OUTLIER) cc_final: 0.7834 (tt) REVERT: Z 176 ASP cc_start: 0.7860 (m-30) cc_final: 0.7443 (m-30) REVERT: Z 205 LYS cc_start: 0.8570 (mppt) cc_final: 0.8176 (mppt) REVERT: Z 206 ASP cc_start: 0.7556 (m-30) cc_final: 0.7156 (m-30) REVERT: Z 253 TYR cc_start: 0.7910 (p90) cc_final: 0.7631 (p90) REVERT: Z 261 LYS cc_start: 0.7932 (tttt) cc_final: 0.7715 (ttmt) REVERT: Z 283 GLU cc_start: 0.7300 (mm-30) cc_final: 0.6967 (mm-30) REVERT: Z 298 GLN cc_start: 0.7389 (tt0) cc_final: 0.6754 (tt0) REVERT: Z 302 ASP cc_start: 0.7358 (t70) cc_final: 0.7028 (t70) REVERT: Z 322 ARG cc_start: 0.7323 (mmm160) cc_final: 0.6865 (mmm-85) REVERT: Z 325 MET cc_start: 0.7348 (mmp) cc_final: 0.7040 (mmp) REVERT: Z 335 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6817 (mt-10) REVERT: Z 374 LYS cc_start: 0.7881 (mmtt) cc_final: 0.7548 (mmtt) REVERT: Z 407 LYS cc_start: 0.8383 (mmmm) cc_final: 0.8141 (mmmm) REVERT: Z 445 GLU cc_start: 0.7083 (tp30) cc_final: 0.6754 (tp30) REVERT: Z 449 GLU cc_start: 0.7595 (tt0) cc_final: 0.7308 (tt0) REVERT: Z 452 LEU cc_start: 0.8353 (OUTLIER) cc_final: 0.8149 (mm) REVERT: Z 465 ASP cc_start: 0.7819 (t0) cc_final: 0.7390 (t70) REVERT: Z 468 ASP cc_start: 0.7820 (m-30) cc_final: 0.7584 (m-30) REVERT: Z 476 GLU cc_start: 0.7070 (tp30) cc_final: 0.6836 (tp30) REVERT: Z 477 LEU cc_start: 0.8457 (OUTLIER) cc_final: 0.8064 (mm) REVERT: Z 492 ASP cc_start: 0.7643 (t0) cc_final: 0.7162 (p0) REVERT: Z 511 ARG cc_start: 0.7869 (ptm160) cc_final: 0.7529 (ptp-110) REVERT: a 18 GLU cc_start: 0.7172 (tt0) cc_final: 0.6662 (tt0) REVERT: a 40 VAL cc_start: 0.7748 (OUTLIER) cc_final: 0.7490 (t) REVERT: a 88 GLN cc_start: 0.7920 (mt0) cc_final: 0.7505 (mm110) REVERT: a 93 GLU cc_start: 0.5969 (OUTLIER) cc_final: 0.5480 (mp0) REVERT: a 96 ASP cc_start: 0.6541 (t0) cc_final: 0.6301 (t0) REVERT: a 107 GLU cc_start: 0.7302 (tp30) cc_final: 0.6472 (tp30) REVERT: a 139 PHE cc_start: 0.8338 (t80) cc_final: 0.7907 (t80) REVERT: a 143 VAL cc_start: 0.6524 (OUTLIER) cc_final: 0.6306 (p) REVERT: a 164 MET cc_start: 0.7837 (mmm) cc_final: 0.7291 (mmm) REVERT: a 188 LYS cc_start: 0.8357 (ptmt) cc_final: 0.8036 (ptmt) REVERT: a 226 CYS cc_start: 0.8266 (t) cc_final: 0.7692 (m) REVERT: a 236 ARG cc_start: 0.7313 (ttt-90) cc_final: 0.7107 (ttt-90) REVERT: a 269 GLN cc_start: 0.7653 (mp10) cc_final: 0.7141 (mp10) REVERT: a 273 ILE cc_start: 0.7952 (pt) cc_final: 0.7707 (pt) REVERT: a 283 GLU cc_start: 0.7387 (mt-10) cc_final: 0.7074 (mt-10) REVERT: a 286 LYS cc_start: 0.7274 (mmmt) cc_final: 0.6928 (mmtm) REVERT: a 294 GLN cc_start: 0.8344 (mp10) cc_final: 0.7806 (mp10) REVERT: a 298 THR cc_start: 0.7955 (m) cc_final: 0.7523 (t) REVERT: a 309 GLU cc_start: 0.7370 (mm-30) cc_final: 0.7070 (mm-30) REVERT: a 316 MET cc_start: 0.6181 (ttm) cc_final: 0.5855 (ttm) REVERT: a 360 GLU cc_start: 0.7280 (tt0) cc_final: 0.6935 (tt0) REVERT: a 372 ILE cc_start: 0.8745 (mt) cc_final: 0.8482 (mm) REVERT: a 373 LEU cc_start: 0.8379 (mm) cc_final: 0.8147 (mp) REVERT: a 397 GLU cc_start: 0.6698 (tp30) cc_final: 0.5851 (tp30) REVERT: a 399 GLU cc_start: 0.7187 (tt0) cc_final: 0.6926 (tt0) REVERT: a 444 GLU cc_start: 0.7546 (mt-10) cc_final: 0.7318 (mt-10) REVERT: a 476 LYS cc_start: 0.7764 (mtmt) cc_final: 0.7122 (mmmm) REVERT: a 532 LEU cc_start: 0.8403 (tt) cc_final: 0.8161 (tt) REVERT: a 540 ARG cc_start: 0.7700 (mmm-85) cc_final: 0.6906 (mtp85) REVERT: a 546 THR cc_start: 0.8185 (t) cc_final: 0.7884 (p) REVERT: a 548 ASP cc_start: 0.8121 (p0) cc_final: 0.7499 (p0) REVERT: b 5 ILE cc_start: 0.8490 (tp) cc_final: 0.8127 (tp) REVERT: b 31 ASP cc_start: 0.7372 (m-30) cc_final: 0.7164 (m-30) REVERT: b 81 SER cc_start: 0.8288 (m) cc_final: 0.7649 (p) REVERT: b 86 ASP cc_start: 0.6861 (m-30) cc_final: 0.6379 (m-30) REVERT: b 87 GLU cc_start: 0.7448 (tp30) cc_final: 0.7048 (tp30) REVERT: b 101 GLU cc_start: 0.7534 (mm-30) cc_final: 0.7174 (mm-30) REVERT: b 105 GLU cc_start: 0.7782 (mm-30) cc_final: 0.7393 (mt-10) REVERT: b 133 ASP cc_start: 0.7651 (m-30) cc_final: 0.7182 (m-30) REVERT: b 158 LYS cc_start: 0.8456 (mttp) cc_final: 0.8022 (mttt) REVERT: b 205 ASP cc_start: 0.7643 (m-30) cc_final: 0.7038 (m-30) REVERT: b 210 GLU cc_start: 0.6838 (tm-30) cc_final: 0.5952 (tm-30) REVERT: b 213 ILE cc_start: 0.8722 (tt) cc_final: 0.8382 (pt) REVERT: b 230 LYS cc_start: 0.7947 (mmtm) cc_final: 0.7738 (mmtp) REVERT: b 242 LYS cc_start: 0.7802 (mtpt) cc_final: 0.7439 (mtpt) REVERT: b 249 LYS cc_start: 0.7508 (mmmt) cc_final: 0.6835 (mmmt) REVERT: b 251 LYS cc_start: 0.8040 (mmmt) cc_final: 0.7651 (mmtm) REVERT: b 253 ASP cc_start: 0.7109 (m-30) cc_final: 0.6887 (m-30) REVERT: b 257 LYS cc_start: 0.7433 (pttp) cc_final: 0.7133 (ptpt) REVERT: b 270 LYS cc_start: 0.8176 (tptp) cc_final: 0.7713 (ttmm) REVERT: b 275 LYS cc_start: 0.8314 (ttmt) cc_final: 0.8056 (ttmm) REVERT: b 293 TYR cc_start: 0.8414 (t80) cc_final: 0.8013 (t80) REVERT: b 296 GLN cc_start: 0.8250 (tm-30) cc_final: 0.7989 (tm-30) REVERT: b 312 GLU cc_start: 0.7790 (pt0) cc_final: 0.7445 (pt0) REVERT: b 315 GLU cc_start: 0.7380 (tp30) cc_final: 0.6295 (tp30) REVERT: b 319 LEU cc_start: 0.8856 (mt) cc_final: 0.7795 (mp) REVERT: b 324 GLU cc_start: 0.7031 (pt0) cc_final: 0.6793 (pt0) REVERT: b 330 ASP cc_start: 0.8362 (m-30) cc_final: 0.7973 (m-30) REVERT: b 347 MET cc_start: 0.7409 (tpp) cc_final: 0.7198 (tpp) REVERT: b 360 LYS cc_start: 0.8407 (ttmm) cc_final: 0.8148 (ttmm) REVERT: b 393 GLN cc_start: 0.8167 (mm110) cc_final: 0.7716 (mp10) REVERT: b 416 ASP cc_start: 0.8426 (t0) cc_final: 0.8044 (t0) REVERT: b 418 GLU cc_start: 0.7409 (mm-30) cc_final: 0.6980 (mm-30) REVERT: b 420 GLN cc_start: 0.8150 (OUTLIER) cc_final: 0.7933 (pm20) REVERT: b 439 GLN cc_start: 0.8023 (mm110) cc_final: 0.7750 (tp40) REVERT: b 454 GLU cc_start: 0.7664 (mm-30) cc_final: 0.7322 (mm-30) REVERT: b 458 LYS cc_start: 0.7762 (mttt) cc_final: 0.7517 (mtpp) REVERT: b 460 ARG cc_start: 0.7808 (ttt180) cc_final: 0.7569 (ttt180) REVERT: b 468 SER cc_start: 0.8168 (p) cc_final: 0.7916 (m) REVERT: b 476 ASN cc_start: 0.8038 (t0) cc_final: 0.7602 (t0) REVERT: b 495 ARG cc_start: 0.7967 (ttt90) cc_final: 0.7347 (ttm170) REVERT: d 44 MET cc_start: 0.8324 (mmm) cc_final: 0.7726 (mmm) REVERT: d 68 MET cc_start: 0.7851 (mtt) cc_final: 0.7595 (mtp) REVERT: d 71 LEU cc_start: 0.8515 (mt) cc_final: 0.8162 (mm) REVERT: d 176 ASP cc_start: 0.7689 (m-30) cc_final: 0.7038 (m-30) REVERT: d 180 LYS cc_start: 0.6711 (mttt) cc_final: 0.6460 (mttt) REVERT: d 198 LYS cc_start: 0.8301 (mtmm) cc_final: 0.7966 (mtmm) REVERT: d 206 ASP cc_start: 0.7740 (m-30) cc_final: 0.7407 (m-30) REVERT: d 210 ILE cc_start: 0.8297 (mm) cc_final: 0.7946 (mt) REVERT: d 279 LYS cc_start: 0.8007 (tptt) cc_final: 0.7585 (tptt) REVERT: d 331 LYS cc_start: 0.8043 (mmmt) cc_final: 0.7687 (mmmt) REVERT: d 333 ILE cc_start: 0.8303 (mm) cc_final: 0.7926 (mm) REVERT: d 335 ASP cc_start: 0.7451 (t0) cc_final: 0.6957 (t70) REVERT: d 338 LEU cc_start: 0.7905 (pp) cc_final: 0.7626 (mt) REVERT: d 352 GLU cc_start: 0.7067 (tt0) cc_final: 0.6804 (tt0) REVERT: d 383 ASN cc_start: 0.7690 (t0) cc_final: 0.7403 (t0) REVERT: d 388 ASP cc_start: 0.7267 (m-30) cc_final: 0.7026 (m-30) REVERT: d 389 GLU cc_start: 0.7242 (tp30) cc_final: 0.6659 (tp30) REVERT: d 421 ILE cc_start: 0.8288 (mm) cc_final: 0.8036 (mt) REVERT: d 425 LEU cc_start: 0.8367 (mt) cc_final: 0.8066 (mt) REVERT: d 432 MET cc_start: 0.6867 (mtp) cc_final: 0.6647 (mtp) REVERT: d 448 GLU cc_start: 0.7563 (mt-10) cc_final: 0.7295 (mt-10) REVERT: d 461 ASN cc_start: 0.8231 (t0) cc_final: 0.7256 (t0) REVERT: d 465 VAL cc_start: 0.7897 (t) cc_final: 0.7574 (m) REVERT: d 468 GLU cc_start: 0.7631 (mt-10) cc_final: 0.7237 (mt-10) REVERT: d 472 LYS cc_start: 0.7766 (mtpt) cc_final: 0.7293 (mtpt) REVERT: d 493 TYR cc_start: 0.7403 (t80) cc_final: 0.6893 (m-80) REVERT: d 495 GLU cc_start: 0.7389 (mm-30) cc_final: 0.6948 (mm-30) REVERT: d 513 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7428 (mm-30) REVERT: e 34 ASP cc_start: 0.6567 (t0) cc_final: 0.6243 (t0) REVERT: e 39 LYS cc_start: 0.8215 (mttt) cc_final: 0.7810 (mttm) REVERT: e 40 ARG cc_start: 0.8263 (tmm-80) cc_final: 0.7764 (ttt-90) REVERT: e 62 LYS cc_start: 0.8368 (ttmm) cc_final: 0.8105 (ttpp) REVERT: e 82 THR cc_start: 0.8075 (t) cc_final: 0.7724 (p) REVERT: e 83 ILE cc_start: 0.7954 (tt) cc_final: 0.7372 (mt) REVERT: e 95 GLU cc_start: 0.7421 (mt-10) cc_final: 0.7102 (mt-10) REVERT: e 96 LEU cc_start: 0.8589 (mp) cc_final: 0.8318 (mt) REVERT: e 102 LYS cc_start: 0.7782 (mttt) cc_final: 0.7536 (mttt) REVERT: e 114 GLU cc_start: 0.7476 (tp30) cc_final: 0.7142 (tt0) REVERT: e 135 GLU cc_start: 0.6896 (mm-30) cc_final: 0.6672 (mm-30) REVERT: e 151 ASP cc_start: 0.7667 (t0) cc_final: 0.7151 (t0) REVERT: e 173 ASP cc_start: 0.7483 (t0) cc_final: 0.7176 (t70) REVERT: e 177 ARG cc_start: 0.8085 (tmm-80) cc_final: 0.7507 (tpt-90) REVERT: e 179 PHE cc_start: 0.8169 (OUTLIER) cc_final: 0.7361 (t80) REVERT: e 181 LEU cc_start: 0.7986 (mm) cc_final: 0.7473 (mp) REVERT: e 185 LYS cc_start: 0.8089 (mttt) cc_final: 0.7692 (mttt) REVERT: e 206 GLU cc_start: 0.7322 (mm-30) cc_final: 0.6792 (mm-30) REVERT: e 235 SER cc_start: 0.8694 (m) cc_final: 0.8294 (p) REVERT: e 243 VAL cc_start: 0.8161 (t) cc_final: 0.7831 (p) REVERT: e 248 ASP cc_start: 0.6536 (p0) cc_final: 0.6275 (p0) REVERT: e 268 LYS cc_start: 0.8395 (mmtt) cc_final: 0.7934 (mmtt) REVERT: e 294 GLU cc_start: 0.7706 (tt0) cc_final: 0.7316 (tt0) REVERT: e 295 TYR cc_start: 0.8378 (t80) cc_final: 0.7858 (t80) REVERT: e 299 GLN cc_start: 0.8131 (mt0) cc_final: 0.7560 (mt0) REVERT: e 319 ASP cc_start: 0.8077 (t70) cc_final: 0.7699 (t0) REVERT: e 330 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7023 (mp0) REVERT: e 352 GLU cc_start: 0.7257 (tp30) cc_final: 0.6644 (tp30) REVERT: e 361 ARG cc_start: 0.7241 (ptp90) cc_final: 0.6835 (ptp90) REVERT: e 379 ARG cc_start: 0.7557 (ptm-80) cc_final: 0.6019 (ptm160) REVERT: e 390 ASP cc_start: 0.7803 (p0) cc_final: 0.6978 (p0) REVERT: e 394 ILE cc_start: 0.8063 (mm) cc_final: 0.7844 (mm) REVERT: e 396 GLU cc_start: 0.6879 (mt-10) cc_final: 0.5980 (mt-10) REVERT: e 402 LYS cc_start: 0.8177 (mmmt) cc_final: 0.7739 (mmmt) REVERT: e 420 GLU cc_start: 0.7277 (mt-10) cc_final: 0.7027 (mt-10) REVERT: e 435 LYS cc_start: 0.8449 (ptmt) cc_final: 0.8153 (ptmm) REVERT: e 457 GLU cc_start: 0.7705 (mm-30) cc_final: 0.7278 (mm-30) REVERT: e 467 TYR cc_start: 0.8411 (m-80) cc_final: 0.7790 (m-80) REVERT: e 470 ARG cc_start: 0.8020 (tpp80) cc_final: 0.7348 (mtt90) REVERT: e 490 ASP cc_start: 0.7522 (t0) cc_final: 0.7069 (t0) REVERT: e 523 LYS cc_start: 0.8256 (mmtt) cc_final: 0.7928 (mmpt) REVERT: e 550 LYS cc_start: 0.7808 (mttm) cc_final: 0.7417 (mtpp) REVERT: e 557 SER cc_start: 0.8237 (t) cc_final: 0.7628 (p) REVERT: g 29 LYS cc_start: 0.7817 (tptm) cc_final: 0.7442 (tptm) REVERT: g 66 ARG cc_start: 0.7991 (tmm-80) cc_final: 0.7728 (ttp80) REVERT: g 72 HIS cc_start: 0.8095 (t-90) cc_final: 0.7849 (t70) REVERT: g 86 ASP cc_start: 0.7733 (t0) cc_final: 0.7509 (t0) REVERT: g 102 GLU cc_start: 0.7488 (tp30) cc_final: 0.6299 (tp30) REVERT: g 131 ASP cc_start: 0.7020 (m-30) cc_final: 0.5944 (m-30) REVERT: g 134 GLU cc_start: 0.7682 (tp30) cc_final: 0.7478 (tp30) REVERT: g 146 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7526 (mm-30) REVERT: g 152 LYS cc_start: 0.8116 (mttt) cc_final: 0.7739 (mmmm) REVERT: g 173 GLU cc_start: 0.7585 (mt-10) cc_final: 0.7315 (mt-10) REVERT: g 207 GLU cc_start: 0.7168 (tp30) cc_final: 0.6762 (tp30) REVERT: g 220 LEU cc_start: 0.7822 (OUTLIER) cc_final: 0.7524 (pp) REVERT: g 221 LYS cc_start: 0.8225 (mtmm) cc_final: 0.7591 (mtmm) REVERT: g 247 ASP cc_start: 0.6922 (m-30) cc_final: 0.6486 (m-30) REVERT: g 264 GLU cc_start: 0.7811 (tt0) cc_final: 0.7500 (tt0) REVERT: g 270 ASN cc_start: 0.8343 (m-40) cc_final: 0.7719 (t0) REVERT: g 281 GLN cc_start: 0.7474 (mm-40) cc_final: 0.7185 (mm-40) REVERT: g 285 GLU cc_start: 0.7472 (mm-30) cc_final: 0.7195 (mm-30) REVERT: g 358 GLU cc_start: 0.5892 (tt0) cc_final: 0.5587 (tt0) REVERT: g 367 PHE cc_start: 0.7930 (m-10) cc_final: 0.7538 (m-80) REVERT: g 451 GLU cc_start: 0.6605 (tp30) cc_final: 0.5737 (tp30) REVERT: g 453 ASP cc_start: 0.7415 (t0) cc_final: 0.7210 (t0) REVERT: g 486 LYS cc_start: 0.8083 (tptm) cc_final: 0.7847 (tppp) REVERT: g 490 LYS cc_start: 0.8108 (OUTLIER) cc_final: 0.7769 (mtpp) REVERT: g 499 GLN cc_start: 0.8038 (pp30) cc_final: 0.7480 (pp30) REVERT: g 502 TYR cc_start: 0.7629 (t80) cc_final: 0.7049 (t80) REVERT: g 503 GLN cc_start: 0.7175 (tp-100) cc_final: 0.6966 (tp-100) REVERT: g 507 ASP cc_start: 0.7056 (m-30) cc_final: 0.6485 (m-30) REVERT: g 530 GLN cc_start: 0.8115 (pt0) cc_final: 0.7851 (pt0) REVERT: g 534 LYS cc_start: 0.7435 (tppp) cc_final: 0.7078 (ttmm) REVERT: g 545 ASP cc_start: 0.8039 (t0) cc_final: 0.7787 (t0) REVERT: g 578 CYS cc_start: 0.7914 (m) cc_final: 0.7543 (m) REVERT: h 59 LYS cc_start: 0.7984 (mmmm) cc_final: 0.7760 (mmmm) REVERT: h 122 SER cc_start: 0.8577 (p) cc_final: 0.8222 (m) REVERT: h 123 HIS cc_start: 0.7892 (OUTLIER) cc_final: 0.7172 (p-80) REVERT: h 127 LYS cc_start: 0.8501 (tttm) cc_final: 0.8023 (ttmt) REVERT: h 156 GLU cc_start: 0.7156 (pp20) cc_final: 0.6292 (pm20) REVERT: h 159 GLU cc_start: 0.7470 (tt0) cc_final: 0.7261 (tt0) REVERT: h 180 LYS cc_start: 0.7547 (mttt) cc_final: 0.7224 (mtpp) REVERT: h 222 LYS cc_start: 0.8405 (tttp) cc_final: 0.7959 (tmtt) REVERT: h 235 LYS cc_start: 0.8479 (tttt) cc_final: 0.8148 (tttt) REVERT: h 251 LYS cc_start: 0.8103 (mtmm) cc_final: 0.7807 (mtpp) REVERT: h 254 LYS cc_start: 0.7883 (ttpt) cc_final: 0.7530 (tttt) REVERT: h 260 ARG cc_start: 0.7395 (ttm110) cc_final: 0.7071 (mtm-85) REVERT: h 262 GLU cc_start: 0.7616 (mt-10) cc_final: 0.7034 (tm-30) REVERT: h 264 VAL cc_start: 0.8928 (t) cc_final: 0.8669 (p) REVERT: h 267 TYR cc_start: 0.8546 (t80) cc_final: 0.8320 (t80) REVERT: h 272 ASP cc_start: 0.7563 (m-30) cc_final: 0.7174 (m-30) REVERT: h 274 GLU cc_start: 0.7425 (mm-30) cc_final: 0.7089 (mm-30) REVERT: h 276 GLN cc_start: 0.8415 (tp40) cc_final: 0.8214 (tp40) REVERT: h 287 GLU cc_start: 0.7702 (mt-10) cc_final: 0.7427 (mt-10) REVERT: h 302 LEU cc_start: 0.8176 (mt) cc_final: 0.7940 (tt) REVERT: h 311 ASN cc_start: 0.8388 (p0) cc_final: 0.7921 (p0) REVERT: h 333 SER cc_start: 0.8155 (m) cc_final: 0.7914 (p) REVERT: h 372 LYS cc_start: 0.8516 (mmtp) cc_final: 0.8173 (mmmm) REVERT: h 390 GLU cc_start: 0.6836 (tt0) cc_final: 0.6560 (tt0) REVERT: h 392 SER cc_start: 0.8007 (m) cc_final: 0.7576 (t) REVERT: h 422 LYS cc_start: 0.8220 (pptt) cc_final: 0.7733 (tttt) REVERT: h 426 ASP cc_start: 0.7768 (m-30) cc_final: 0.7310 (m-30) REVERT: h 444 LYS cc_start: 0.8357 (tppp) cc_final: 0.8041 (mtpp) REVERT: h 466 ASN cc_start: 0.7707 (m-40) cc_final: 0.7094 (m-40) REVERT: h 487 ASN cc_start: 0.7934 (t0) cc_final: 0.7639 (t0) REVERT: h 498 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.7295 (tp30) REVERT: h 501 LEU cc_start: 0.8232 (tp) cc_final: 0.7920 (tp) REVERT: h 504 ILE cc_start: 0.8338 (mt) cc_final: 0.8131 (mt) REVERT: h 512 GLU cc_start: 0.7150 (tt0) cc_final: 0.6893 (tt0) REVERT: h 521 ASP cc_start: 0.7754 (p0) cc_final: 0.7323 (p0) REVERT: p 147 LYS cc_start: 0.7421 (mmtt) cc_final: 0.7067 (mmtt) REVERT: p 153 LEU cc_start: 0.8098 (tp) cc_final: 0.7827 (tp) REVERT: p 179 GLU cc_start: 0.7713 (pt0) cc_final: 0.7470 (pt0) REVERT: p 213 LYS cc_start: 0.8502 (mttt) cc_final: 0.8035 (mttt) REVERT: p 214 MET cc_start: 0.7643 (tpt) cc_final: 0.6929 (tpt) REVERT: p 218 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7374 (mt-10) REVERT: q 18 TYR cc_start: 0.7926 (m-80) cc_final: 0.6454 (m-80) REVERT: q 25 ASP cc_start: 0.7224 (m-30) cc_final: 0.6889 (m-30) REVERT: q 30 LYS cc_start: 0.8112 (mttt) cc_final: 0.7798 (mmmm) REVERT: q 49 CYS cc_start: 0.8576 (m) cc_final: 0.8010 (m) REVERT: q 51 ARG cc_start: 0.8116 (mmt90) cc_final: 0.7625 (mpt180) REVERT: q 71 MET cc_start: 0.7406 (ttp) cc_final: 0.7196 (ttm) REVERT: q 73 ARG cc_start: 0.7441 (ttm170) cc_final: 0.7117 (ttm170) REVERT: q 92 GLN cc_start: 0.7461 (tt0) cc_final: 0.7098 (tt0) REVERT: q 93 LYS cc_start: 0.8382 (OUTLIER) cc_final: 0.7985 (tptp) REVERT: q 141 GLU cc_start: 0.7344 (tm-30) cc_final: 0.7115 (tm-30) REVERT: q 157 ASN cc_start: 0.8236 (m-40) cc_final: 0.7986 (m110) REVERT: q 158 GLU cc_start: 0.7650 (tp30) cc_final: 0.7370 (tp30) REVERT: q 211 LYS cc_start: 0.8176 (OUTLIER) cc_final: 0.7862 (mtmm) REVERT: q 224 LYS cc_start: 0.8117 (mttt) cc_final: 0.7714 (mtmt) REVERT: q 256 ILE cc_start: 0.8724 (OUTLIER) cc_final: 0.8492 (pt) REVERT: q 266 LEU cc_start: 0.8203 (OUTLIER) cc_final: 0.7965 (tp) REVERT: q 271 GLN cc_start: 0.8375 (tp40) cc_final: 0.7829 (tp40) REVERT: q 275 ASP cc_start: 0.7444 (m-30) cc_final: 0.6595 (m-30) REVERT: q 283 GLN cc_start: 0.7496 (tp40) cc_final: 0.7219 (tp40) REVERT: q 312 TYR cc_start: 0.8591 (m-10) cc_final: 0.8026 (m-10) REVERT: q 315 ARG cc_start: 0.7890 (tpp80) cc_final: 0.7601 (mmt90) REVERT: q 356 GLU cc_start: 0.6470 (tp30) cc_final: 0.5985 (tp30) REVERT: q 387 ARG cc_start: 0.8284 (mmm-85) cc_final: 0.7927 (mmm-85) REVERT: q 409 LYS cc_start: 0.7805 (tttp) cc_final: 0.7593 (tttp) REVERT: q 446 GLN cc_start: 0.8329 (tm-30) cc_final: 0.7969 (tm-30) REVERT: q 450 LYS cc_start: 0.7921 (mmmm) cc_final: 0.7671 (tppp) REVERT: q 457 GLU cc_start: 0.7728 (mm-30) cc_final: 0.7433 (mm-30) REVERT: q 500 ASP cc_start: 0.7964 (t0) cc_final: 0.7669 (t0) REVERT: q 520 MET cc_start: 0.7932 (mmm) cc_final: 0.7640 (mmt) REVERT: q 525 LYS cc_start: 0.8162 (mttt) cc_final: 0.7663 (mmtp) REVERT: z 9 LYS cc_start: 0.8332 (mtpt) cc_final: 0.8101 (mttm) REVERT: z 14 ARG cc_start: 0.7464 (ptp90) cc_final: 0.7072 (ptm160) REVERT: z 15 ARG cc_start: 0.7612 (mtt90) cc_final: 0.7373 (mtm-85) REVERT: z 100 GLU cc_start: 0.7522 (tp30) cc_final: 0.7113 (tp30) REVERT: z 107 ARG cc_start: 0.7787 (ttp-170) cc_final: 0.7536 (tmm-80) REVERT: z 111 GLU cc_start: 0.7253 (mm-30) cc_final: 0.7029 (mm-30) REVERT: z 128 GLU cc_start: 0.7486 (tp30) cc_final: 0.7216 (tp30) REVERT: z 131 LYS cc_start: 0.8259 (mmmt) cc_final: 0.7936 (mmmm) REVERT: z 135 GLU cc_start: 0.7248 (mm-30) cc_final: 0.6993 (mm-30) REVERT: z 195 GLU cc_start: 0.6899 (tt0) cc_final: 0.6394 (tt0) REVERT: z 197 MET cc_start: 0.7627 (mmp) cc_final: 0.7042 (mmp) REVERT: z 220 ARG cc_start: 0.7784 (mmm-85) cc_final: 0.7443 (mmp80) REVERT: z 241 GLU cc_start: 0.7694 (tt0) cc_final: 0.7314 (tt0) REVERT: z 244 LYS cc_start: 0.8631 (pttt) cc_final: 0.8129 (pttt) REVERT: z 253 TYR cc_start: 0.8520 (p90) cc_final: 0.7454 (p90) REVERT: z 283 GLU cc_start: 0.7285 (tp30) cc_final: 0.6840 (tp30) REVERT: z 307 ASP cc_start: 0.7782 (m-30) cc_final: 0.6895 (m-30) REVERT: z 311 LYS cc_start: 0.7232 (mttt) cc_final: 0.6962 (mttt) REVERT: z 322 ARG cc_start: 0.7640 (tpt170) cc_final: 0.7245 (tpt170) REVERT: z 330 LEU cc_start: 0.8265 (mt) cc_final: 0.7940 (mt) REVERT: z 337 GLN cc_start: 0.7500 (mm-40) cc_final: 0.7055 (mm-40) REVERT: z 357 GLU cc_start: 0.7350 (mt-10) cc_final: 0.6806 (mt-10) REVERT: z 369 GLU cc_start: 0.7258 (mm-30) cc_final: 0.6658 (mm-30) REVERT: z 374 LYS cc_start: 0.7967 (mmtt) cc_final: 0.7762 (mmmt) REVERT: z 385 HIS cc_start: 0.7426 (t70) cc_final: 0.6987 (t70) REVERT: z 396 ARG cc_start: 0.7286 (mtp-110) cc_final: 0.6927 (mtp-110) REVERT: z 400 ARG cc_start: 0.7603 (mmm160) cc_final: 0.7217 (mpt90) REVERT: z 408 ASP cc_start: 0.7626 (OUTLIER) cc_final: 0.7311 (p0) REVERT: z 426 LEU cc_start: 0.7884 (mt) cc_final: 0.7631 (mm) REVERT: z 441 LYS cc_start: 0.8142 (mttp) cc_final: 0.7703 (mptt) REVERT: z 445 GLU cc_start: 0.7247 (tt0) cc_final: 0.7019 (tt0) REVERT: z 452 LEU cc_start: 0.8437 (tp) cc_final: 0.7855 (tt) REVERT: z 460 LYS cc_start: 0.8301 (mttt) cc_final: 0.7905 (ttpp) REVERT: z 468 ASP cc_start: 0.7383 (m-30) cc_final: 0.7153 (m-30) REVERT: z 475 ASP cc_start: 0.6882 (m-30) cc_final: 0.6614 (m-30) REVERT: z 497 ASP cc_start: 0.6969 (t0) cc_final: 0.6533 (t70) REVERT: z 500 ASP cc_start: 0.7144 (t0) cc_final: 0.6897 (t0) outliers start: 348 outliers final: 230 residues processed: 2937 average time/residue: 0.7401 time to fit residues: 3570.3334 Evaluate side-chains 2964 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 2697 time to evaluate : 6.235 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 89 GLN Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 123 THR Chi-restraints excluded: chain A residue 258 MET Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 392 ASP Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 456 LEU Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 495 ARG Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 34 LYS Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 181 ILE Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 381 GLU Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 437 LEU Chi-restraints excluded: chain B residue 463 ILE Chi-restraints excluded: chain D residue 39 LEU Chi-restraints excluded: chain D residue 45 ASP Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 94 THR Chi-restraints excluded: chain D residue 111 LEU Chi-restraints excluded: chain D residue 120 ILE Chi-restraints excluded: chain D residue 131 SER Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 199 LYS Chi-restraints excluded: chain D residue 233 LYS Chi-restraints excluded: chain D residue 247 ASP Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 249 GLU Chi-restraints excluded: chain D residue 264 LEU Chi-restraints excluded: chain D residue 277 LYS Chi-restraints excluded: chain D residue 346 SER Chi-restraints excluded: chain D residue 360 ILE Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 377 VAL Chi-restraints excluded: chain D residue 400 VAL Chi-restraints excluded: chain D residue 436 GLN Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 271 ILE Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 296 GLN Chi-restraints excluded: chain E residue 351 LEU Chi-restraints excluded: chain E residue 369 LEU Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 430 VAL Chi-restraints excluded: chain E residue 495 LEU Chi-restraints excluded: chain E residue 497 THR Chi-restraints excluded: chain E residue 505 GLU Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain E residue 522 MET Chi-restraints excluded: chain E residue 527 VAL Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain E residue 537 GLN Chi-restraints excluded: chain E residue 544 LEU Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 126 LYS Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 199 ASP Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 251 GLU Chi-restraints excluded: chain G residue 252 TYR Chi-restraints excluded: chain G residue 253 LYS Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 269 TRP Chi-restraints excluded: chain G residue 276 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 457 GLN Chi-restraints excluded: chain G residue 559 ILE Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 581 LEU Chi-restraints excluded: chain H residue 14 LYS Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 111 GLU Chi-restraints excluded: chain H residue 277 LEU Chi-restraints excluded: chain H residue 355 MET Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 453 LEU Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 505 ASN Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 71 MET 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 159 LEU Chi-restraints excluded: chain Q residue 217 LEU Chi-restraints excluded: chain Q residue 274 LEU Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 325 SER Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 348 THR Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain T residue 1 MET Chi-restraints excluded: chain T residue 73 ILE Chi-restraints excluded: chain T residue 113 VAL Chi-restraints excluded: chain T residue 147 MET Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 224 ASP Chi-restraints excluded: chain T residue 251 ARG Chi-restraints excluded: chain T residue 256 ASN Chi-restraints excluded: chain T residue 329 GLU Chi-restraints excluded: chain T residue 356 VAL Chi-restraints excluded: chain T residue 363 MET Chi-restraints excluded: chain T residue 415 MET Chi-restraints excluded: chain Z residue 9 LYS Chi-restraints excluded: chain Z residue 19 LEU Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 35 THR Chi-restraints excluded: chain Z residue 159 LEU Chi-restraints excluded: chain Z residue 163 ASP Chi-restraints excluded: chain Z residue 166 LEU Chi-restraints excluded: chain Z residue 294 VAL Chi-restraints excluded: chain Z residue 299 LYS Chi-restraints excluded: chain Z residue 306 LEU Chi-restraints excluded: chain Z residue 392 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 477 LEU Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 47 VAL Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 142 GLU Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 178 ASN Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 211 LYS Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 413 LEU Chi-restraints excluded: chain a residue 499 ASN Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 528 LEU Chi-restraints excluded: chain a residue 544 MET Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 103 LEU Chi-restraints excluded: chain b residue 113 SER Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 148 MET Chi-restraints excluded: chain b residue 196 ILE Chi-restraints excluded: chain b residue 276 ILE Chi-restraints excluded: chain b residue 392 SER Chi-restraints excluded: chain b residue 406 CYS Chi-restraints excluded: chain b residue 410 VAL Chi-restraints excluded: chain b residue 420 GLN Chi-restraints excluded: chain b residue 421 ASN Chi-restraints excluded: chain b residue 437 LEU Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 93 THR Chi-restraints excluded: chain d residue 94 THR Chi-restraints excluded: chain d residue 160 SER Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 292 ILE Chi-restraints excluded: chain d residue 313 VAL Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain e residue 139 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 236 ASP Chi-restraints excluded: chain e residue 259 LEU Chi-restraints excluded: chain e residue 269 LEU Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 325 TRP Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 404 VAL Chi-restraints excluded: chain e residue 405 THR Chi-restraints excluded: chain e residue 429 VAL Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 440 VAL Chi-restraints excluded: chain e residue 494 THR Chi-restraints excluded: chain e residue 495 LEU Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 201 LYS Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 251 GLU Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 320 VAL Chi-restraints excluded: chain g residue 448 ILE Chi-restraints excluded: chain g residue 467 MET Chi-restraints excluded: chain g residue 490 LYS Chi-restraints excluded: chain g residue 505 VAL Chi-restraints excluded: chain h residue 15 GLU Chi-restraints excluded: chain h residue 23 LYS Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 62 ILE Chi-restraints excluded: chain h residue 109 MET Chi-restraints excluded: chain h residue 123 HIS Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 223 THR Chi-restraints excluded: chain h residue 261 VAL Chi-restraints excluded: chain h residue 385 VAL Chi-restraints excluded: chain h residue 406 ASN Chi-restraints excluded: chain h residue 419 GLU Chi-restraints excluded: chain h residue 429 LYS 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 229 GLU Chi-restraints excluded: chain q residue 62 ILE Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 65 THR Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 93 LYS Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 136 LYS Chi-restraints excluded: chain q residue 211 LYS Chi-restraints excluded: chain q residue 221 THR Chi-restraints excluded: chain q residue 256 ILE Chi-restraints excluded: chain q residue 266 LEU Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 305 VAL Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 354 LEU Chi-restraints excluded: chain q residue 475 LEU Chi-restraints excluded: chain q residue 499 VAL Chi-restraints excluded: chain q residue 543 GLN Chi-restraints excluded: chain z residue 33 LEU Chi-restraints excluded: chain z residue 45 MET Chi-restraints excluded: chain z residue 69 GLN Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 328 LEU Chi-restraints excluded: chain z residue 329 GLN Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 530 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 903 random chunks: chunk 293 optimal weight: 7.9990 chunk 786 optimal weight: 9.9990 chunk 172 optimal weight: 9.9990 chunk 512 optimal weight: 7.9990 chunk 215 optimal weight: 3.9990 chunk 873 optimal weight: 4.9990 chunk 725 optimal weight: 7.9990 chunk 404 optimal weight: 10.0000 chunk 72 optimal weight: 6.9990 chunk 289 optimal weight: 0.9980 chunk 458 optimal weight: 1.9990 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 209 HIS A 363 GLN B 118 GLN D 112 ASN D 125 GLN D 149 GLN ** D 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 384 ASN ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 353 HIS E 424 HIS ** E 543 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 24 ASN G 123 GLN G 286 GLN G 338 ASN ** G 567 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 232 GLN ** H 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 526 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 40 GLN Q 52 ASN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 6 HIS T 33 ASN ** T 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 99 ASN ** T 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 212 GLN ** T 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 350 GLN Z 198 GLN Z 201 HIS ** Z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 526 ASN b 52 ASN b 172 HIS b 282 ASN ** b 304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 461 ASN e 41 GLN e 142 HIS e 210 ASN ** e 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 502 GLN ** g 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 306 GLN g 567 GLN h 174 ASN h 256 ASN h 345 HIS ** p 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 200 ASN q 39 HIS q 132 ASN z 83 GLN ** z 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 338 ASN z 356 GLN ** z 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7348 moved from start: 0.6671 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.142 71141 Z= 0.459 Angle : 0.811 15.949 96039 Z= 0.409 Chirality : 0.051 0.280 11394 Planarity : 0.005 0.073 12309 Dihedral : 7.267 137.707 9849 Min Nonbonded Distance : 1.691 Molprobity Statistics. All-atom Clashscore : 14.82 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.04 % Favored : 94.92 % Rotamer: Outliers : 6.07 % Allowed : 21.55 % Favored : 72.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.02 % Twisted Proline : 0.39 % 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: -0.73 (0.09), residues: 9049 helix: 0.37 (0.08), residues: 4432 sheet: -1.00 (0.15), residues: 1200 loop : -1.32 (0.10), residues: 3417 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP h 497 HIS 0.011 0.002 HIS h 123 PHE 0.039 0.002 PHE d 169 TYR 0.031 0.002 TYR a 500 ARG 0.012 0.001 ARG B 399 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3414 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 468 poor density : 2946 time to evaluate : 6.183 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: A 50 ASP cc_start: 0.7040 (p0) cc_final: 0.6699 (p0) REVERT: A 56 ASP cc_start: 0.6203 (t0) cc_final: 0.5614 (t0) REVERT: A 60 PHE cc_start: 0.8759 (p90) cc_final: 0.8473 (p90) REVERT: A 81 LYS cc_start: 0.8376 (mmtp) cc_final: 0.7792 (mttp) REVERT: A 85 GLU cc_start: 0.7717 (mt-10) cc_final: 0.7450 (mt-10) REVERT: A 90 GLN cc_start: 0.8585 (tp40) cc_final: 0.8371 (tp-100) REVERT: A 98 THR cc_start: 0.8455 (m) cc_final: 0.7897 (p) REVERT: A 130 ARG cc_start: 0.8026 (mtt-85) cc_final: 0.7477 (mtp85) REVERT: A 138 ARG cc_start: 0.7977 (tmt170) cc_final: 0.7444 (tmt170) REVERT: A 154 GLU cc_start: 0.7552 (tt0) cc_final: 0.7290 (tt0) REVERT: A 179 MET cc_start: 0.7641 (ptm) cc_final: 0.7383 (ptm) REVERT: A 182 ASP cc_start: 0.7629 (m-30) cc_final: 0.7192 (m-30) REVERT: A 200 VAL cc_start: 0.8880 (OUTLIER) cc_final: 0.8586 (p) REVERT: A 201 LYS cc_start: 0.8644 (mttt) cc_final: 0.8440 (mtpt) REVERT: A 246 CYS cc_start: 0.8098 (m) cc_final: 0.7366 (p) REVERT: A 252 GLN cc_start: 0.7747 (mt0) cc_final: 0.7245 (mt0) REVERT: A 253 LYS cc_start: 0.8347 (mtpt) cc_final: 0.7646 (ttmm) REVERT: A 271 GLU cc_start: 0.7472 (tt0) cc_final: 0.7041 (tt0) REVERT: A 283 GLU cc_start: 0.7408 (mt-10) cc_final: 0.7149 (mt-10) REVERT: A 287 LYS cc_start: 0.8237 (ptpp) cc_final: 0.8037 (mtpt) REVERT: A 303 ASP cc_start: 0.7323 (p0) cc_final: 0.6868 (p0) REVERT: A 304 ASP cc_start: 0.8305 (m-30) cc_final: 0.8098 (m-30) REVERT: A 309 GLU cc_start: 0.7364 (mm-30) cc_final: 0.7163 (mm-30) REVERT: A 312 GLU cc_start: 0.7426 (mt-10) cc_final: 0.6994 (mt-10) REVERT: A 314 LYS cc_start: 0.8656 (mttt) cc_final: 0.8335 (mmmm) REVERT: A 325 ASP cc_start: 0.7704 (p0) cc_final: 0.7292 (p0) REVERT: A 331 ARG cc_start: 0.8259 (mtp85) cc_final: 0.7838 (ttt-90) REVERT: A 357 LEU cc_start: 0.7983 (mt) cc_final: 0.7704 (mp) REVERT: A 365 LYS cc_start: 0.8218 (tppt) cc_final: 0.7889 (tptp) REVERT: A 379 LYS cc_start: 0.8383 (tptm) cc_final: 0.7948 (mmmm) REVERT: A 397 GLU cc_start: 0.7483 (tm-30) cc_final: 0.6984 (tm-30) REVERT: A 398 MET cc_start: 0.7841 (mmm) cc_final: 0.7396 (mtt) REVERT: A 399 GLU cc_start: 0.7418 (tt0) cc_final: 0.6996 (tt0) REVERT: A 401 SER cc_start: 0.8615 (p) cc_final: 0.8309 (p) REVERT: A 432 TYR cc_start: 0.8167 (t80) cc_final: 0.7589 (t80) REVERT: A 450 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7485 (mm-30) REVERT: A 476 LYS cc_start: 0.8391 (mttt) cc_final: 0.8025 (mmmm) REVERT: A 491 ASP cc_start: 0.7644 (t0) cc_final: 0.7315 (t0) REVERT: A 529 LYS cc_start: 0.7853 (mttt) cc_final: 0.6520 (mtmm) REVERT: A 533 GLU cc_start: 0.7445 (mm-30) cc_final: 0.6903 (mm-30) REVERT: A 542 ASP cc_start: 0.7894 (t0) cc_final: 0.7134 (t0) REVERT: A 544 MET cc_start: 0.7139 (tpp) cc_final: 0.6185 (tpp) REVERT: B 17 ASN cc_start: 0.7563 (OUTLIER) cc_final: 0.7355 (p0) REVERT: B 44 LYS cc_start: 0.8493 (ttmm) cc_final: 0.8210 (ttmm) REVERT: B 84 GLN cc_start: 0.8655 (tp40) cc_final: 0.8135 (tp-100) REVERT: B 101 GLU cc_start: 0.7762 (tp30) cc_final: 0.7192 (tp30) REVERT: B 104 ARG cc_start: 0.8169 (ttm-80) cc_final: 0.7792 (ttm110) REVERT: B 105 GLU cc_start: 0.7898 (tp30) cc_final: 0.7329 (tp30) REVERT: B 109 LEU cc_start: 0.8388 (mm) cc_final: 0.8183 (mp) REVERT: B 111 ASP cc_start: 0.7763 (t0) cc_final: 0.7472 (t0) REVERT: B 112 GLN cc_start: 0.7684 (tm-30) cc_final: 0.7352 (tm-30) REVERT: B 150 ARG cc_start: 0.8578 (tpt90) cc_final: 0.8297 (tpt90) REVERT: B 151 GLU cc_start: 0.7801 (tt0) cc_final: 0.7435 (tt0) REVERT: B 154 ILE cc_start: 0.8386 (OUTLIER) cc_final: 0.8094 (mm) REVERT: B 170 LYS cc_start: 0.8097 (pttp) cc_final: 0.7563 (ptpp) REVERT: B 173 PHE cc_start: 0.8247 (m-10) cc_final: 0.7912 (m-80) REVERT: B 175 GLU cc_start: 0.7088 (tp30) cc_final: 0.6308 (tp30) REVERT: B 235 ASN cc_start: 0.7463 (m-40) cc_final: 0.7236 (t0) REVERT: B 249 LYS cc_start: 0.8407 (mmmt) cc_final: 0.7689 (mmmt) REVERT: B 254 SER cc_start: 0.8217 (t) cc_final: 0.7924 (p) REVERT: B 263 LYS cc_start: 0.8514 (tppp) cc_final: 0.8270 (tppp) REVERT: B 278 LYS cc_start: 0.8603 (mttt) cc_final: 0.8399 (mttt) REVERT: B 344 GLU cc_start: 0.6956 (tt0) cc_final: 0.6615 (tt0) REVERT: B 351 GLN cc_start: 0.7509 (OUTLIER) cc_final: 0.7178 (mp10) REVERT: B 379 GLU cc_start: 0.7575 (tp30) cc_final: 0.7262 (tp30) REVERT: B 386 ASP cc_start: 0.6898 (m-30) cc_final: 0.6662 (m-30) REVERT: B 408 GLU cc_start: 0.7819 (mp0) cc_final: 0.7279 (tp30) REVERT: B 418 GLU cc_start: 0.7339 (mm-30) cc_final: 0.6940 (mm-30) REVERT: B 475 ASN cc_start: 0.7188 (p0) cc_final: 0.6834 (p0) REVERT: B 499 SER cc_start: 0.8636 (t) cc_final: 0.8407 (p) REVERT: B 513 ASN cc_start: 0.8467 (t0) cc_final: 0.8049 (t0) REVERT: B 518 ARG cc_start: 0.7654 (mtp85) cc_final: 0.7370 (mtp85) REVERT: D 11 PHE cc_start: 0.7929 (t80) cc_final: 0.7654 (t80) REVERT: D 13 ASN cc_start: 0.8269 (t0) cc_final: 0.7489 (t0) REVERT: D 26 ILE cc_start: 0.8371 (mm) cc_final: 0.8135 (mt) REVERT: D 39 LEU cc_start: 0.8428 (OUTLIER) cc_final: 0.7889 (tt) REVERT: D 44 MET cc_start: 0.7615 (mmm) cc_final: 0.6967 (mmm) REVERT: D 47 MET cc_start: 0.7026 (ttp) cc_final: 0.6365 (ttp) REVERT: D 57 ILE cc_start: 0.8755 (OUTLIER) cc_final: 0.8497 (pt) REVERT: D 60 ASP cc_start: 0.6994 (t0) cc_final: 0.6765 (t0) REVERT: D 71 LEU cc_start: 0.8352 (mt) cc_final: 0.8101 (mt) REVERT: D 116 HIS cc_start: 0.7324 (t-90) cc_final: 0.7070 (t-90) REVERT: D 130 ARG cc_start: 0.8213 (tpt90) cc_final: 0.7995 (tpt170) REVERT: D 137 GLU cc_start: 0.7663 (mt-10) cc_final: 0.7219 (mt-10) REVERT: D 148 GLU cc_start: 0.6715 (mt-10) cc_final: 0.6279 (mt-10) REVERT: D 149 GLN cc_start: 0.8224 (mm-40) cc_final: 0.7801 (mm110) REVERT: D 150 LEU cc_start: 0.8412 (mt) cc_final: 0.8137 (mm) REVERT: D 152 ARG cc_start: 0.7559 (mtm-85) cc_final: 0.7309 (ptp-170) REVERT: D 198 LYS cc_start: 0.8133 (mtmt) cc_final: 0.7878 (mttp) REVERT: D 231 LYS cc_start: 0.8389 (pttm) cc_final: 0.8050 (ptmm) REVERT: D 238 GLN cc_start: 0.8384 (tt0) cc_final: 0.8106 (tt0) REVERT: D 249 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.7372 (pt0) REVERT: D 258 ARG cc_start: 0.7818 (mtm-85) cc_final: 0.7603 (mtm-85) REVERT: D 262 LYS cc_start: 0.7901 (mttt) cc_final: 0.7595 (tppt) REVERT: D 265 LYS cc_start: 0.8510 (mttt) cc_final: 0.7817 (tppt) REVERT: D 268 ARG cc_start: 0.7693 (ttp-170) cc_final: 0.6677 (ttp-170) REVERT: D 279 LYS cc_start: 0.8517 (mmmt) cc_final: 0.7869 (tppp) REVERT: D 290 LYS cc_start: 0.7951 (mttp) cc_final: 0.7600 (mtpp) REVERT: D 317 GLU cc_start: 0.7577 (tm-30) cc_final: 0.6349 (tm-30) REVERT: D 318 ARG cc_start: 0.8084 (ttt180) cc_final: 0.7819 (ttt-90) REVERT: D 319 GLU cc_start: 0.7643 (mm-30) cc_final: 0.6910 (mm-30) REVERT: D 320 GLU cc_start: 0.7370 (mt-10) cc_final: 0.6848 (mt-10) REVERT: D 331 LYS cc_start: 0.8290 (mttt) cc_final: 0.7805 (mtpp) REVERT: D 348 ASP cc_start: 0.6871 (m-30) cc_final: 0.6401 (m-30) REVERT: D 350 VAL cc_start: 0.8747 (t) cc_final: 0.8407 (p) REVERT: D 377 VAL cc_start: 0.7910 (OUTLIER) cc_final: 0.7630 (t) REVERT: D 388 ASP cc_start: 0.7383 (m-30) cc_final: 0.7176 (m-30) REVERT: D 389 GLU cc_start: 0.7434 (tp30) cc_final: 0.6827 (tp30) REVERT: D 401 ILE cc_start: 0.8017 (mm) cc_final: 0.7800 (mt) REVERT: D 420 GLU cc_start: 0.7486 (tp30) cc_final: 0.7029 (tp30) REVERT: D 427 LYS cc_start: 0.8615 (tttt) cc_final: 0.8040 (ttpp) REVERT: D 441 GLN cc_start: 0.7859 (tp40) cc_final: 0.7293 (tp40) REVERT: D 456 GLU cc_start: 0.7615 (tp30) cc_final: 0.6728 (tp30) REVERT: D 471 SER cc_start: 0.8361 (m) cc_final: 0.7851 (p) REVERT: D 472 LYS cc_start: 0.8316 (mmtt) cc_final: 0.7816 (mmmm) REVERT: D 477 GLU cc_start: 0.7103 (mm-30) cc_final: 0.6667 (mm-30) REVERT: D 480 ASP cc_start: 0.7252 (OUTLIER) cc_final: 0.6981 (m-30) REVERT: D 485 ARG cc_start: 0.7065 (ptt-90) cc_final: 0.6430 (ttp-110) REVERT: D 497 ILE cc_start: 0.8165 (mt) cc_final: 0.7844 (mm) REVERT: D 513 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7199 (mt-10) REVERT: E 39 LYS cc_start: 0.8009 (mttm) cc_final: 0.7660 (ptpp) REVERT: E 48 LYS cc_start: 0.8142 (mmmm) cc_final: 0.7834 (mmmm) REVERT: E 83 ILE cc_start: 0.8679 (mt) cc_final: 0.8308 (pt) REVERT: E 95 GLU cc_start: 0.7167 (tt0) cc_final: 0.6762 (tt0) REVERT: E 97 ASP cc_start: 0.6874 (t70) cc_final: 0.6567 (t0) REVERT: E 127 SER cc_start: 0.8090 (m) cc_final: 0.7622 (p) REVERT: E 142 HIS cc_start: 0.8131 (t70) cc_final: 0.7688 (t70) REVERT: E 151 ASP cc_start: 0.6905 (m-30) cc_final: 0.6268 (m-30) REVERT: E 152 GLU cc_start: 0.7543 (mm-30) cc_final: 0.7058 (mm-30) REVERT: E 160 LYS cc_start: 0.7850 (ttpp) cc_final: 0.7274 (ttpp) REVERT: E 178 ASP cc_start: 0.7333 (m-30) cc_final: 0.6782 (m-30) REVERT: E 199 ARG cc_start: 0.7298 (ttt180) cc_final: 0.6986 (ttt180) REVERT: E 206 GLU cc_start: 0.7144 (mm-30) cc_final: 0.6938 (mm-30) REVERT: E 248 ASP cc_start: 0.7206 (p0) cc_final: 0.6901 (p0) REVERT: E 284 LYS cc_start: 0.8139 (ptmt) cc_final: 0.7858 (ptmm) REVERT: E 286 LYS cc_start: 0.8048 (mtmt) cc_final: 0.7790 (mtmm) REVERT: E 295 TYR cc_start: 0.8646 (t80) cc_final: 0.7752 (t80) REVERT: E 307 LYS cc_start: 0.7968 (ttmm) cc_final: 0.7162 (mmmm) REVERT: E 308 GLU cc_start: 0.7910 (tt0) cc_final: 0.7505 (tt0) REVERT: E 311 ASP cc_start: 0.7388 (m-30) cc_final: 0.6642 (m-30) REVERT: E 328 ASP cc_start: 0.7891 (t70) cc_final: 0.7409 (t70) REVERT: E 330 GLU cc_start: 0.7649 (mt-10) cc_final: 0.7003 (mt-10) REVERT: E 339 ASP cc_start: 0.7534 (t0) cc_final: 0.7074 (t0) REVERT: E 350 GLU cc_start: 0.7858 (mm-30) cc_final: 0.7533 (mm-30) REVERT: E 367 GLN cc_start: 0.7504 (mt0) cc_final: 0.7176 (mp10) REVERT: E 402 LYS cc_start: 0.8407 (mtmt) cc_final: 0.8133 (mtmt) REVERT: E 421 ARG cc_start: 0.7362 (ptp90) cc_final: 0.6970 (mtm110) REVERT: E 457 GLU cc_start: 0.7516 (mm-30) cc_final: 0.6755 (mm-30) REVERT: E 461 GLN cc_start: 0.8249 (tm-30) cc_final: 0.7200 (tm-30) REVERT: E 466 GLN cc_start: 0.8350 (tt0) cc_final: 0.7439 (pm20) REVERT: E 470 ARG cc_start: 0.8074 (tpp80) cc_final: 0.7559 (mmt90) REVERT: E 499 LYS cc_start: 0.7761 (mmmm) cc_final: 0.7336 (mmmm) REVERT: E 502 GLN cc_start: 0.7771 (mm-40) cc_final: 0.7537 (mm-40) REVERT: E 508 SER cc_start: 0.8564 (p) cc_final: 0.8321 (t) REVERT: E 510 ILE cc_start: 0.8175 (mp) cc_final: 0.7900 (pt) REVERT: E 523 LYS cc_start: 0.8242 (mttt) cc_final: 0.7446 (mttp) REVERT: E 528 VAL cc_start: 0.7911 (OUTLIER) cc_final: 0.7662 (m) REVERT: E 532 ILE cc_start: 0.8136 (tt) cc_final: 0.7930 (tp) REVERT: E 534 LYS cc_start: 0.8342 (mmpt) cc_final: 0.8060 (mmpt) REVERT: E 536 GLN cc_start: 0.7937 (tp40) cc_final: 0.7677 (tt0) REVERT: G 67 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7110 (mm-30) REVERT: G 69 ASP cc_start: 0.7835 (t0) cc_final: 0.7498 (t0) REVERT: G 70 VAL cc_start: 0.8240 (m) cc_final: 0.7956 (p) REVERT: G 80 GLU cc_start: 0.7342 (mm-30) cc_final: 0.6892 (mm-30) REVERT: G 115 ASN cc_start: 0.8110 (t0) cc_final: 0.7860 (t0) REVERT: G 116 ILE cc_start: 0.8375 (mt) cc_final: 0.8076 (tt) REVERT: G 119 VAL cc_start: 0.8221 (t) cc_final: 0.7605 (p) REVERT: G 123 GLN cc_start: 0.7962 (mp-120) cc_final: 0.7582 (mp10) REVERT: G 151 MET cc_start: 0.8160 (tpp) cc_final: 0.7877 (mmt) REVERT: G 152 LYS cc_start: 0.8239 (mttt) cc_final: 0.7847 (mttt) REVERT: G 156 GLN cc_start: 0.8065 (OUTLIER) cc_final: 0.7624 (mt0) REVERT: G 171 MET cc_start: 0.7724 (mmp) cc_final: 0.7366 (mmp) REVERT: G 173 GLU cc_start: 0.7682 (tp30) cc_final: 0.6267 (tp30) REVERT: G 177 ASP cc_start: 0.7644 (m-30) cc_final: 0.5664 (m-30) REVERT: G 183 ARG cc_start: 0.7954 (tmt170) cc_final: 0.7737 (tmm-80) REVERT: G 184 LYS cc_start: 0.7402 (ttmm) cc_final: 0.7187 (ttmm) REVERT: G 226 ASN cc_start: 0.7687 (t0) cc_final: 0.7468 (t0) REVERT: G 234 MET cc_start: 0.8030 (mmt) cc_final: 0.7328 (mmt) REVERT: G 241 PRO cc_start: 0.8834 (Cg_endo) cc_final: 0.8530 (Cg_exo) REVERT: G 243 VAL cc_start: 0.8563 (t) cc_final: 0.8309 (m) REVERT: G 253 LYS cc_start: 0.7537 (OUTLIER) cc_final: 0.6788 (mptp) REVERT: G 260 ASN cc_start: 0.8271 (t0) cc_final: 0.7886 (t0) REVERT: G 264 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7193 (mt-10) REVERT: G 265 LYS cc_start: 0.8929 (mppt) cc_final: 0.8289 (mppt) REVERT: G 279 GLN cc_start: 0.7691 (mm110) cc_final: 0.6795 (mm110) REVERT: G 309 LEU cc_start: 0.8110 (mt) cc_final: 0.7648 (mm) REVERT: G 435 LYS cc_start: 0.8526 (mmmm) cc_final: 0.8289 (mmmm) REVERT: G 440 MET cc_start: 0.7482 (mmm) cc_final: 0.7186 (tpp) REVERT: G 451 GLU cc_start: 0.7856 (tp30) cc_final: 0.7205 (tp30) REVERT: G 454 ARG cc_start: 0.7907 (mtm110) cc_final: 0.7430 (mtm110) REVERT: G 480 GLU cc_start: 0.7950 (mp0) cc_final: 0.7654 (mp0) REVERT: G 503 GLN cc_start: 0.7699 (tm-30) cc_final: 0.6606 (tm-30) REVERT: G 526 ARG cc_start: 0.7864 (ptt180) cc_final: 0.7653 (ptt180) REVERT: G 563 GLU cc_start: 0.7042 (OUTLIER) cc_final: 0.6811 (tm-30) REVERT: G 578 CYS cc_start: 0.7763 (m) cc_final: 0.7308 (m) REVERT: H 18 ASP cc_start: 0.7876 (t0) cc_final: 0.7440 (t0) REVERT: H 21 GLN cc_start: 0.7055 (mt0) cc_final: 0.6619 (mt0) REVERT: H 63 SER cc_start: 0.8369 (t) cc_final: 0.7331 (m) REVERT: H 71 LYS cc_start: 0.7905 (tppp) cc_final: 0.7682 (ttmm) REVERT: H 74 ASP cc_start: 0.6764 (t0) cc_final: 0.5984 (t0) REVERT: H 122 SER cc_start: 0.8256 (m) cc_final: 0.7724 (p) REVERT: H 138 GLU cc_start: 0.7486 (mt-10) cc_final: 0.7280 (mt-10) REVERT: H 181 MET cc_start: 0.7740 (ppp) cc_final: 0.7047 (ppp) REVERT: H 203 LYS cc_start: 0.8707 (mmtp) cc_final: 0.8255 (mmtm) REVERT: H 216 ASN cc_start: 0.7908 (t0) cc_final: 0.7707 (t0) REVERT: H 240 LYS cc_start: 0.8434 (mtpt) cc_final: 0.7925 (mtpp) REVERT: H 280 GLU cc_start: 0.7838 (tp30) cc_final: 0.7178 (tp30) REVERT: H 284 GLN cc_start: 0.7963 (mt0) cc_final: 0.7478 (mt0) REVERT: H 310 ARG cc_start: 0.7910 (ptp90) cc_final: 0.7654 (ptp90) REVERT: H 324 ASN cc_start: 0.7686 (m-40) cc_final: 0.7484 (t0) REVERT: H 326 VAL cc_start: 0.8338 (t) cc_final: 0.7963 (p) REVERT: H 337 THR cc_start: 0.8600 (m) cc_final: 0.8316 (p) REVERT: H 356 GLN cc_start: 0.7461 (tp40) cc_final: 0.6934 (tp40) REVERT: H 370 GLN cc_start: 0.7695 (pp30) cc_final: 0.7401 (pp30) REVERT: H 372 LYS cc_start: 0.8499 (mmmt) cc_final: 0.8042 (mmmm) REVERT: H 391 ARG cc_start: 0.8026 (mtt90) cc_final: 0.7134 (mtt90) REVERT: H 395 ASP cc_start: 0.6793 (m-30) cc_final: 0.6551 (m-30) REVERT: H 419 GLU cc_start: 0.6978 (mm-30) cc_final: 0.6498 (mm-30) REVERT: H 421 SER cc_start: 0.8752 (m) cc_final: 0.8181 (t) REVERT: H 422 LYS cc_start: 0.6782 (tttt) cc_final: 0.6164 (ttmt) REVERT: H 429 LYS cc_start: 0.8559 (ttpt) cc_final: 0.8140 (ttpt) REVERT: H 452 GLN cc_start: 0.7846 (tp-100) cc_final: 0.7055 (tp-100) REVERT: H 453 LEU cc_start: 0.8722 (OUTLIER) cc_final: 0.8406 (mt) REVERT: H 455 GLU cc_start: 0.7544 (mt-10) cc_final: 0.7255 (mt-10) REVERT: H 460 ASP cc_start: 0.8134 (p0) cc_final: 0.7739 (p0) REVERT: H 463 GLU cc_start: 0.7386 (tt0) cc_final: 0.6869 (tt0) REVERT: H 467 LYS cc_start: 0.8351 (mmmm) cc_final: 0.7890 (mtpp) REVERT: H 482 VAL cc_start: 0.8696 (t) cc_final: 0.8340 (m) REVERT: H 487 ASN cc_start: 0.7808 (t0) cc_final: 0.7441 (m-40) REVERT: H 522 GLU cc_start: 0.7429 (tp30) cc_final: 0.6883 (tp30) REVERT: H 523 THR cc_start: 0.6768 (m) cc_final: 0.6510 (m) REVERT: Q 18 TYR cc_start: 0.8558 (m-10) cc_final: 0.8242 (m-80) REVERT: Q 52 ASN cc_start: 0.8029 (m-40) cc_final: 0.7369 (m110) REVERT: Q 76 ASP cc_start: 0.7077 (m-30) cc_final: 0.6797 (m-30) REVERT: Q 90 GLU cc_start: 0.7335 (tp30) cc_final: 0.7054 (tp30) REVERT: Q 140 LYS cc_start: 0.8107 (ttmm) cc_final: 0.7806 (ttmm) REVERT: Q 141 GLU cc_start: 0.7565 (mm-30) cc_final: 0.7233 (mm-30) REVERT: Q 144 GLU cc_start: 0.7658 (mm-30) cc_final: 0.7402 (mm-30) REVERT: Q 162 MET cc_start: 0.7570 (tpp) cc_final: 0.7111 (tpt) REVERT: Q 169 SER cc_start: 0.8640 (m) cc_final: 0.8217 (p) REVERT: Q 180 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7750 (mm-30) REVERT: Q 244 LYS cc_start: 0.7231 (OUTLIER) cc_final: 0.6931 (ptmt) REVERT: Q 254 LEU cc_start: 0.7821 (mt) cc_final: 0.7608 (mm) REVERT: Q 278 LYS cc_start: 0.8526 (mttt) cc_final: 0.8268 (mttt) REVERT: Q 287 MET cc_start: 0.7309 (mmm) cc_final: 0.7059 (mmm) REVERT: Q 288 MET cc_start: 0.7947 (mmt) cc_final: 0.7501 (mmp) REVERT: Q 289 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.7797 (tttt) REVERT: Q 293 ASP cc_start: 0.7613 (m-30) cc_final: 0.7055 (m-30) REVERT: Q 325 SER cc_start: 0.7278 (OUTLIER) cc_final: 0.7043 (t) REVERT: Q 330 ARG cc_start: 0.7755 (mtp180) cc_final: 0.7490 (ttm170) REVERT: Q 333 CYS cc_start: 0.7848 (m) cc_final: 0.7483 (p) REVERT: Q 387 ARG cc_start: 0.8413 (mmm-85) cc_final: 0.8170 (mmm-85) REVERT: Q 396 ASP cc_start: 0.6918 (t0) cc_final: 0.6482 (t0) REVERT: Q 429 GLU cc_start: 0.8009 (tp30) cc_final: 0.7275 (tp30) REVERT: Q 436 LYS cc_start: 0.8009 (mtpt) cc_final: 0.7642 (mtpt) REVERT: Q 465 GLU cc_start: 0.7379 (tm-30) cc_final: 0.6715 (tm-30) REVERT: Q 470 ASP cc_start: 0.6966 (t0) cc_final: 0.6039 (t0) REVERT: Q 473 GLU cc_start: 0.7375 (pm20) cc_final: 0.6529 (pm20) REVERT: Q 496 TYR cc_start: 0.8536 (m-10) cc_final: 0.7744 (m-80) REVERT: Q 511 ASP cc_start: 0.7320 (m-30) cc_final: 0.5539 (m-30) REVERT: Q 518 TYR cc_start: 0.8347 (m-80) cc_final: 0.7309 (m-80) REVERT: Q 542 ASP cc_start: 0.6940 (m-30) cc_final: 0.6699 (m-30) REVERT: T 11 GLN cc_start: 0.8254 (tm-30) cc_final: 0.8031 (tm-30) REVERT: T 21 TRP cc_start: 0.8203 (m100) cc_final: 0.7780 (m100) REVERT: T 33 ASN cc_start: 0.7743 (m110) cc_final: 0.7377 (m110) REVERT: T 50 TYR cc_start: 0.7966 (m-80) cc_final: 0.7410 (m-80) REVERT: T 62 ARG cc_start: 0.8360 (ptp90) cc_final: 0.7988 (ptm160) REVERT: T 99 ASN cc_start: 0.8262 (t160) cc_final: 0.7934 (t160) REVERT: T 101 TRP cc_start: 0.8209 (t60) cc_final: 0.7449 (t60) REVERT: T 111 GLU cc_start: 0.7649 (mm-30) cc_final: 0.7327 (mm-30) REVERT: T 134 GLN cc_start: 0.7031 (mt0) cc_final: 0.6369 (mt0) REVERT: T 152 ILE cc_start: 0.8351 (mt) cc_final: 0.8104 (mm) REVERT: T 161 ASP cc_start: 0.6512 (p0) cc_final: 0.6212 (p0) REVERT: T 208 TYR cc_start: 0.7968 (OUTLIER) cc_final: 0.7533 (t80) REVERT: T 241 ARG cc_start: 0.7015 (mtm110) cc_final: 0.6705 (mtm180) REVERT: T 257 LEU cc_start: 0.8403 (mt) cc_final: 0.8116 (mm) REVERT: T 262 ARG cc_start: 0.7355 (mmt180) cc_final: 0.7100 (mmt180) REVERT: T 288 GLU cc_start: 0.7948 (tp30) cc_final: 0.7521 (tp30) REVERT: T 307 ASN cc_start: 0.7754 (m-40) cc_final: 0.7501 (m-40) REVERT: T 316 PHE cc_start: 0.7716 (m-10) cc_final: 0.7437 (m-80) REVERT: T 327 GLU cc_start: 0.7450 (mt-10) cc_final: 0.7015 (mt-10) REVERT: T 376 GLU cc_start: 0.7413 (mm-30) cc_final: 0.7085 (mm-30) REVERT: T 380 ARG cc_start: 0.7437 (mtm110) cc_final: 0.6944 (mtm110) REVERT: T 384 GLN cc_start: 0.8063 (mm-40) cc_final: 0.7706 (mm-40) REVERT: T 388 MET cc_start: 0.4870 (tmm) cc_final: 0.4592 (tmm) REVERT: T 403 MET cc_start: 0.7665 (ppp) cc_final: 0.7227 (ppp) REVERT: T 404 ASP cc_start: 0.7583 (m-30) cc_final: 0.7145 (m-30) REVERT: T 405 GLU cc_start: 0.7299 (tp30) cc_final: 0.6768 (tp30) REVERT: Z 14 ARG cc_start: 0.8082 (ptp-170) cc_final: 0.7810 (mtp85) REVERT: Z 31 SER cc_start: 0.8373 (t) cc_final: 0.7994 (p) REVERT: Z 64 THR cc_start: 0.8158 (p) cc_final: 0.7734 (t) REVERT: Z 65 GLU cc_start: 0.6806 (mm-30) cc_final: 0.6461 (mm-30) REVERT: Z 68 ILE cc_start: 0.8310 (pt) cc_final: 0.8097 (mt) REVERT: Z 85 GLU cc_start: 0.7473 (tt0) cc_final: 0.6995 (tt0) REVERT: Z 128 GLU cc_start: 0.7231 (mm-30) cc_final: 0.6705 (mm-30) REVERT: Z 131 LYS cc_start: 0.7746 (mttt) cc_final: 0.7397 (mmmm) REVERT: Z 151 LEU cc_start: 0.7949 (mp) cc_final: 0.7670 (mm) REVERT: Z 155 ARG cc_start: 0.7780 (mtp85) cc_final: 0.7262 (ttm-80) REVERT: Z 174 VAL cc_start: 0.8200 (t) cc_final: 0.7990 (m) REVERT: Z 176 ASP cc_start: 0.8019 (m-30) cc_final: 0.7492 (m-30) REVERT: Z 205 LYS cc_start: 0.8533 (mppt) cc_final: 0.8243 (mtmm) REVERT: Z 206 ASP cc_start: 0.7821 (m-30) cc_final: 0.7621 (m-30) REVERT: Z 245 THR cc_start: 0.7122 (m) cc_final: 0.6833 (m) REVERT: Z 261 LYS cc_start: 0.8102 (tttt) cc_final: 0.7825 (ttmt) REVERT: Z 275 LYS cc_start: 0.7994 (mmmm) cc_final: 0.7748 (tppp) REVERT: Z 283 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7338 (mm-30) REVERT: Z 298 GLN cc_start: 0.7454 (tt0) cc_final: 0.7055 (tt0) REVERT: Z 302 ASP cc_start: 0.7455 (t70) cc_final: 0.7138 (t70) REVERT: Z 322 ARG cc_start: 0.7409 (mmm160) cc_final: 0.7120 (mmm-85) REVERT: Z 325 MET cc_start: 0.7377 (mmp) cc_final: 0.6951 (mmp) REVERT: Z 335 GLU cc_start: 0.7162 (mt-10) cc_final: 0.6961 (mt-10) REVERT: Z 341 GLU cc_start: 0.7565 (OUTLIER) cc_final: 0.7045 (mp0) REVERT: Z 374 LYS cc_start: 0.8200 (mmtt) cc_final: 0.7884 (mmtt) REVERT: Z 392 LYS cc_start: 0.8303 (OUTLIER) cc_final: 0.8040 (tptp) REVERT: Z 441 LYS cc_start: 0.8646 (mmtt) cc_final: 0.8312 (mmmt) REVERT: Z 445 GLU cc_start: 0.7226 (tp30) cc_final: 0.6976 (tp30) REVERT: Z 449 GLU cc_start: 0.7556 (tt0) cc_final: 0.7178 (tt0) REVERT: Z 465 ASP cc_start: 0.7905 (t0) cc_final: 0.7662 (t70) REVERT: Z 468 ASP cc_start: 0.7959 (m-30) cc_final: 0.7692 (m-30) REVERT: Z 476 GLU cc_start: 0.7695 (tp30) cc_final: 0.7335 (tp30) REVERT: Z 477 LEU cc_start: 0.8669 (OUTLIER) cc_final: 0.8452 (mm) REVERT: Z 492 ASP cc_start: 0.7887 (t0) cc_final: 0.7192 (p0) REVERT: Z 497 ASP cc_start: 0.7966 (t0) cc_final: 0.7585 (t0) REVERT: Z 511 ARG cc_start: 0.8043 (ptm160) cc_final: 0.7632 (ptp-110) REVERT: a 18 GLU cc_start: 0.7013 (tt0) cc_final: 0.6765 (tt0) REVERT: a 40 VAL cc_start: 0.7884 (OUTLIER) cc_final: 0.7546 (t) REVERT: a 93 GLU cc_start: 0.6165 (mp0) cc_final: 0.5917 (mp0) REVERT: a 107 GLU cc_start: 0.7454 (tp30) cc_final: 0.6590 (tp30) REVERT: a 164 MET cc_start: 0.7845 (mmm) cc_final: 0.7598 (tpp) REVERT: a 252 GLN cc_start: 0.8521 (OUTLIER) cc_final: 0.7770 (pt0) REVERT: a 269 GLN cc_start: 0.7749 (mp10) cc_final: 0.7365 (mp10) REVERT: a 273 ILE cc_start: 0.8310 (pt) cc_final: 0.7995 (tp) REVERT: a 283 GLU cc_start: 0.7512 (mt-10) cc_final: 0.7158 (mt-10) REVERT: a 298 THR cc_start: 0.8365 (m) cc_final: 0.7899 (t) REVERT: a 309 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7328 (mm-30) REVERT: a 320 ARG cc_start: 0.7336 (mmp-170) cc_final: 0.6803 (mmp-170) REVERT: a 323 LYS cc_start: 0.8578 (tppp) cc_final: 0.8193 (tptp) REVERT: a 324 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7567 (mt-10) REVERT: a 351 GLU cc_start: 0.7320 (tt0) cc_final: 0.6939 (tt0) REVERT: a 352 SER cc_start: 0.8800 (m) cc_final: 0.8427 (p) REVERT: a 360 GLU cc_start: 0.7384 (tt0) cc_final: 0.7005 (tt0) REVERT: a 372 ILE cc_start: 0.9024 (mt) cc_final: 0.8790 (mm) REVERT: a 379 LYS cc_start: 0.8112 (OUTLIER) cc_final: 0.7819 (ttmm) REVERT: a 396 ASP cc_start: 0.7261 (m-30) cc_final: 0.6742 (m-30) REVERT: a 397 GLU cc_start: 0.7274 (tp30) cc_final: 0.6424 (tp30) REVERT: a 399 GLU cc_start: 0.7311 (tt0) cc_final: 0.7065 (tt0) REVERT: a 410 LYS cc_start: 0.8450 (ttpt) cc_final: 0.8177 (ttpp) REVERT: a 417 ASN cc_start: 0.7914 (p0) cc_final: 0.7476 (p0) REVERT: a 418 VAL cc_start: 0.8775 (m) cc_final: 0.8393 (p) REVERT: a 444 GLU cc_start: 0.7661 (mt-10) cc_final: 0.7436 (mt-10) REVERT: a 472 GLU cc_start: 0.7600 (mt-10) cc_final: 0.6980 (mt-10) REVERT: a 476 LYS cc_start: 0.7646 (mtmt) cc_final: 0.7272 (mmmm) REVERT: a 499 ASN cc_start: 0.7243 (OUTLIER) cc_final: 0.6579 (p0) REVERT: a 511 ASP cc_start: 0.7668 (t0) cc_final: 0.7178 (t0) REVERT: a 517 VAL cc_start: 0.8768 (OUTLIER) cc_final: 0.8477 (m) REVERT: a 522 ILE cc_start: 0.8251 (tt) cc_final: 0.8032 (mm) REVERT: a 532 LEU cc_start: 0.8416 (tt) cc_final: 0.8150 (tt) REVERT: a 540 ARG cc_start: 0.7904 (mmm-85) cc_final: 0.7034 (mtm-85) REVERT: a 548 ASP cc_start: 0.8387 (OUTLIER) cc_final: 0.7713 (p0) REVERT: b 5 ILE cc_start: 0.8719 (tp) cc_final: 0.8361 (tp) REVERT: b 9 GLN cc_start: 0.8018 (mt0) cc_final: 0.7785 (mt0) REVERT: b 81 SER cc_start: 0.8285 (OUTLIER) cc_final: 0.7638 (p) REVERT: b 84 GLN cc_start: 0.8311 (tp40) cc_final: 0.8098 (tp40) REVERT: b 85 ASP cc_start: 0.7789 (t0) cc_final: 0.7543 (t0) REVERT: b 87 GLU cc_start: 0.7429 (tp30) cc_final: 0.7014 (tp30) REVERT: b 101 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7298 (mm-30) REVERT: b 105 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7386 (mm-30) REVERT: b 114 LYS cc_start: 0.8572 (tppt) cc_final: 0.8266 (mttm) REVERT: b 158 LYS cc_start: 0.8419 (mttp) cc_final: 0.8013 (mttt) REVERT: b 166 LEU cc_start: 0.8566 (mt) cc_final: 0.8203 (mp) REVERT: b 171 ASP cc_start: 0.7847 (m-30) cc_final: 0.7424 (m-30) REVERT: b 175 GLU cc_start: 0.7351 (OUTLIER) cc_final: 0.6743 (tp30) REVERT: b 199 LEU cc_start: 0.8231 (OUTLIER) cc_final: 0.8000 (mt) REVERT: b 205 ASP cc_start: 0.7892 (m-30) cc_final: 0.7458 (m-30) REVERT: b 210 GLU cc_start: 0.6906 (tm-30) cc_final: 0.6039 (tm-30) REVERT: b 225 ARG cc_start: 0.6954 (ttt180) cc_final: 0.6599 (ptm-80) REVERT: b 242 LYS cc_start: 0.7957 (mtpt) cc_final: 0.7600 (mtpt) REVERT: b 249 LYS cc_start: 0.7427 (mmmt) cc_final: 0.6786 (mmmt) REVERT: b 251 LYS cc_start: 0.7909 (mmmt) cc_final: 0.7633 (mmtm) REVERT: b 253 ASP cc_start: 0.7252 (m-30) cc_final: 0.7024 (m-30) REVERT: b 257 LYS cc_start: 0.8146 (pttp) cc_final: 0.7882 (ptpt) REVERT: b 275 LYS cc_start: 0.8536 (ttmt) cc_final: 0.8226 (ttmm) REVERT: b 293 TYR cc_start: 0.8466 (t80) cc_final: 0.8245 (t80) REVERT: b 295 GLU cc_start: 0.7621 (tp30) cc_final: 0.7267 (tp30) REVERT: b 296 GLN cc_start: 0.8203 (tm-30) cc_final: 0.7948 (tm-30) REVERT: b 312 GLU cc_start: 0.7880 (pt0) cc_final: 0.7652 (pt0) REVERT: b 315 GLU cc_start: 0.7289 (tp30) cc_final: 0.7020 (tp30) REVERT: b 330 ASP cc_start: 0.8432 (m-30) cc_final: 0.8126 (m-30) REVERT: b 333 SER cc_start: 0.8628 (m) cc_final: 0.8303 (t) REVERT: b 375 GLN cc_start: 0.6868 (mm-40) cc_final: 0.6655 (mm-40) REVERT: b 393 GLN cc_start: 0.8311 (mm110) cc_final: 0.7852 (mp10) REVERT: b 439 GLN cc_start: 0.7895 (mm110) cc_final: 0.7677 (tp40) REVERT: b 454 GLU cc_start: 0.7754 (OUTLIER) cc_final: 0.7483 (mm-30) REVERT: b 458 LYS cc_start: 0.7836 (mttt) cc_final: 0.7569 (mtpp) REVERT: b 460 ARG cc_start: 0.7930 (ttt180) cc_final: 0.7630 (ttt180) REVERT: b 476 ASN cc_start: 0.8233 (t0) cc_final: 0.7847 (t0) REVERT: b 492 LYS cc_start: 0.8043 (ttpp) cc_final: 0.7830 (ttpp) REVERT: b 494 LYS cc_start: 0.8404 (mmmm) cc_final: 0.7980 (mmtt) REVERT: b 495 ARG cc_start: 0.8283 (ttt90) cc_final: 0.7636 (ttm170) REVERT: b 518 ARG cc_start: 0.7794 (ttp-170) cc_final: 0.7516 (ttp80) REVERT: d 15 GLU cc_start: 0.6987 (pt0) cc_final: 0.6779 (pt0) REVERT: d 22 LYS cc_start: 0.7998 (mmmm) cc_final: 0.7665 (mmtp) REVERT: d 35 ILE cc_start: 0.8502 (mm) cc_final: 0.8147 (tp) REVERT: d 44 MET cc_start: 0.8243 (mmm) cc_final: 0.7577 (mmm) REVERT: d 45 ASP cc_start: 0.6636 (t0) cc_final: 0.6251 (t0) REVERT: d 54 GLU cc_start: 0.7464 (tt0) cc_final: 0.7245 (tt0) REVERT: d 55 ILE cc_start: 0.8495 (tp) cc_final: 0.8254 (mt) REVERT: d 58 SER cc_start: 0.7598 (t) cc_final: 0.7370 (p) REVERT: d 66 LYS cc_start: 0.8339 (mtpt) cc_final: 0.8013 (mtmm) REVERT: d 71 LEU cc_start: 0.8749 (mt) cc_final: 0.8526 (mt) REVERT: d 141 LYS cc_start: 0.8077 (mttt) cc_final: 0.7832 (mttt) REVERT: d 148 GLU cc_start: 0.7670 (mm-30) cc_final: 0.7458 (mm-30) REVERT: d 176 ASP cc_start: 0.7724 (m-30) cc_final: 0.7125 (m-30) REVERT: d 198 LYS cc_start: 0.8459 (mtmm) cc_final: 0.8030 (mtpp) REVERT: d 199 LYS cc_start: 0.8332 (mmtt) cc_final: 0.8116 (mmtt) REVERT: d 200 VAL cc_start: 0.8613 (t) cc_final: 0.8281 (p) REVERT: d 206 ASP cc_start: 0.7923 (m-30) cc_final: 0.7646 (m-30) REVERT: d 210 ILE cc_start: 0.8414 (mm) cc_final: 0.8072 (mt) REVERT: d 234 ILE cc_start: 0.8308 (mp) cc_final: 0.7900 (mm) REVERT: d 262 LYS cc_start: 0.7667 (mttt) cc_final: 0.6700 (mttt) REVERT: d 263 ILE cc_start: 0.7964 (mt) cc_final: 0.7689 (tt) REVERT: d 266 GLU cc_start: 0.7053 (mt-10) cc_final: 0.6471 (mp0) REVERT: d 279 LYS cc_start: 0.8219 (tptt) cc_final: 0.7851 (tppt) REVERT: d 295 ASP cc_start: 0.7010 (t0) cc_final: 0.6793 (t70) REVERT: d 299 ASP cc_start: 0.7680 (m-30) cc_final: 0.7326 (m-30) REVERT: d 312 VAL cc_start: 0.8514 (OUTLIER) cc_final: 0.8308 (t) REVERT: d 336 ILE cc_start: 0.8811 (OUTLIER) cc_final: 0.8440 (tp) REVERT: d 337 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7191 (mm-30) REVERT: d 352 GLU cc_start: 0.7066 (tt0) cc_final: 0.6388 (tt0) REVERT: d 359 LYS cc_start: 0.8049 (tttt) cc_final: 0.7510 (tptt) REVERT: d 389 GLU cc_start: 0.7400 (tp30) cc_final: 0.6754 (tp30) REVERT: d 427 LYS cc_start: 0.8840 (tttt) cc_final: 0.8464 (mmmm) REVERT: d 461 ASN cc_start: 0.8146 (t0) cc_final: 0.7118 (t0) REVERT: d 465 VAL cc_start: 0.7938 (t) cc_final: 0.7638 (m) REVERT: d 467 THR cc_start: 0.7719 (m) cc_final: 0.7169 (p) REVERT: d 468 GLU cc_start: 0.7430 (mt-10) cc_final: 0.7098 (mt-10) REVERT: d 472 LYS cc_start: 0.8020 (mtpt) cc_final: 0.7662 (mtpp) REVERT: d 493 TYR cc_start: 0.7874 (t80) cc_final: 0.7202 (m-80) REVERT: d 495 GLU cc_start: 0.7486 (mm-30) cc_final: 0.7064 (mm-30) REVERT: d 513 GLU cc_start: 0.7679 (mm-30) cc_final: 0.7479 (mm-30) REVERT: d 523 ASP cc_start: 0.7773 (m-30) cc_final: 0.7282 (m-30) REVERT: e 25 MET cc_start: 0.5361 (ptt) cc_final: 0.4843 (ptp) REVERT: e 29 PHE cc_start: 0.7841 (t80) cc_final: 0.7636 (t80) REVERT: e 39 LYS cc_start: 0.8157 (mttt) cc_final: 0.7830 (mttm) REVERT: e 40 ARG cc_start: 0.8215 (OUTLIER) cc_final: 0.7574 (ptt90) REVERT: e 42 HIS cc_start: 0.7957 (OUTLIER) cc_final: 0.7077 (p-80) REVERT: e 64 SER cc_start: 0.8723 (m) cc_final: 0.8327 (t) REVERT: e 77 PRO cc_start: 0.8762 (Cg_exo) cc_final: 0.8487 (Cg_endo) REVERT: e 82 THR cc_start: 0.8503 (t) cc_final: 0.8085 (p) REVERT: e 83 ILE cc_start: 0.8271 (tt) cc_final: 0.7789 (mt) REVERT: e 95 GLU cc_start: 0.7277 (mt-10) cc_final: 0.6944 (mt-10) REVERT: e 96 LEU cc_start: 0.8675 (mp) cc_final: 0.8386 (mt) REVERT: e 114 GLU cc_start: 0.7565 (tp30) cc_final: 0.7329 (tt0) REVERT: e 117 ASP cc_start: 0.7671 (t70) cc_final: 0.7455 (t0) REVERT: e 151 ASP cc_start: 0.7781 (t0) cc_final: 0.7267 (t0) REVERT: e 173 ASP cc_start: 0.7581 (t0) cc_final: 0.7274 (t70) REVERT: e 179 PHE cc_start: 0.8083 (OUTLIER) cc_final: 0.7149 (t80) REVERT: e 185 LYS cc_start: 0.8154 (mttt) cc_final: 0.7776 (mttt) REVERT: e 206 GLU cc_start: 0.7530 (mm-30) cc_final: 0.7314 (mm-30) REVERT: e 229 ARG cc_start: 0.7906 (ttm-80) cc_final: 0.7509 (tpp80) REVERT: e 235 SER cc_start: 0.8737 (m) cc_final: 0.8431 (p) REVERT: e 243 VAL cc_start: 0.8360 (t) cc_final: 0.8023 (p) REVERT: e 247 LYS cc_start: 0.8824 (OUTLIER) cc_final: 0.8450 (mtmm) REVERT: e 248 ASP cc_start: 0.7414 (p0) cc_final: 0.7060 (p0) REVERT: e 268 LYS cc_start: 0.8369 (mmtt) cc_final: 0.7912 (mmtt) REVERT: e 284 LYS cc_start: 0.8635 (OUTLIER) cc_final: 0.8212 (ptmm) REVERT: e 294 GLU cc_start: 0.7818 (tt0) cc_final: 0.7543 (tt0) REVERT: e 295 TYR cc_start: 0.8772 (t80) cc_final: 0.8515 (t80) REVERT: e 300 THR cc_start: 0.8353 (m) cc_final: 0.8016 (p) REVERT: e 314 LYS cc_start: 0.8147 (mmtp) cc_final: 0.7894 (tppp) REVERT: e 315 LYS cc_start: 0.8273 (tttt) cc_final: 0.8063 (tttt) REVERT: e 319 ASP cc_start: 0.8214 (t70) cc_final: 0.7934 (t0) REVERT: e 345 TRP cc_start: 0.8806 (m100) cc_final: 0.8371 (m100) REVERT: e 352 GLU cc_start: 0.7199 (tp30) cc_final: 0.6862 (tp30) REVERT: e 389 LYS cc_start: 0.8444 (ptpp) cc_final: 0.8147 (ptpp) REVERT: e 390 ASP cc_start: 0.7954 (p0) cc_final: 0.7700 (p0) REVERT: e 396 GLU cc_start: 0.7166 (mt-10) cc_final: 0.6570 (mt-10) REVERT: e 413 LYS cc_start: 0.7653 (tttm) cc_final: 0.7362 (tttm) REVERT: e 420 GLU cc_start: 0.7337 (mt-10) cc_final: 0.7037 (mt-10) REVERT: e 435 LYS cc_start: 0.8489 (ptmt) cc_final: 0.8213 (ptmm) REVERT: e 436 ASP cc_start: 0.7495 (t0) cc_final: 0.7243 (t0) REVERT: e 457 GLU cc_start: 0.7747 (mm-30) cc_final: 0.7337 (mm-30) REVERT: e 467 TYR cc_start: 0.8443 (m-80) cc_final: 0.7817 (m-80) REVERT: e 470 ARG cc_start: 0.7987 (tpp80) cc_final: 0.7472 (mtp85) REVERT: e 477 ASP cc_start: 0.7844 (t0) cc_final: 0.7586 (t0) REVERT: e 490 ASP cc_start: 0.7634 (t0) cc_final: 0.7222 (t0) REVERT: e 522 MET cc_start: 0.8273 (mmm) cc_final: 0.7966 (mmm) REVERT: e 523 LYS cc_start: 0.8264 (mmtt) cc_final: 0.7794 (mmpt) REVERT: e 543 GLN cc_start: 0.8113 (mp10) cc_final: 0.7892 (mp10) REVERT: e 550 LYS cc_start: 0.8376 (mttm) cc_final: 0.8108 (mmmm) REVERT: e 557 SER cc_start: 0.8475 (t) cc_final: 0.7820 (p) REVERT: g 29 LYS cc_start: 0.8006 (tptm) cc_final: 0.7099 (tptm) REVERT: g 47 MET cc_start: 0.8254 (OUTLIER) cc_final: 0.7980 (ttm) REVERT: g 66 ARG cc_start: 0.8171 (tmm-80) cc_final: 0.7959 (ttp80) REVERT: g 72 HIS cc_start: 0.8295 (t-90) cc_final: 0.8006 (t70) REVERT: g 102 GLU cc_start: 0.7344 (tp30) cc_final: 0.6234 (tp30) REVERT: g 127 LYS cc_start: 0.8306 (mmtp) cc_final: 0.7870 (mmtp) REVERT: g 131 ASP cc_start: 0.7116 (m-30) cc_final: 0.6416 (m-30) REVERT: g 134 GLU cc_start: 0.7882 (tp30) cc_final: 0.7646 (tp30) REVERT: g 146 GLU cc_start: 0.7795 (mm-30) cc_final: 0.7516 (mm-30) REVERT: g 173 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7561 (mt-10) REVERT: g 207 GLU cc_start: 0.7217 (tp30) cc_final: 0.6686 (tp30) REVERT: g 220 LEU cc_start: 0.8296 (OUTLIER) cc_final: 0.7805 (pp) REVERT: g 221 LYS cc_start: 0.8378 (mtmm) cc_final: 0.7932 (mtmm) REVERT: g 225 LEU cc_start: 0.8641 (mt) cc_final: 0.8411 (mp) REVERT: g 264 GLU cc_start: 0.7801 (tt0) cc_final: 0.7474 (tt0) REVERT: g 270 ASN cc_start: 0.8269 (OUTLIER) cc_final: 0.7837 (t0) REVERT: g 278 GLU cc_start: 0.7425 (tt0) cc_final: 0.7146 (tt0) REVERT: g 281 GLN cc_start: 0.7814 (mm-40) cc_final: 0.7448 (mm-40) REVERT: g 285 GLU cc_start: 0.7450 (mm-30) cc_final: 0.7233 (mm-30) REVERT: g 330 ARG cc_start: 0.7909 (mmt180) cc_final: 0.7360 (mmt180) REVERT: g 358 GLU cc_start: 0.6500 (tt0) cc_final: 0.6246 (tt0) REVERT: g 451 GLU cc_start: 0.7265 (tp30) cc_final: 0.6502 (tp30) REVERT: g 486 LYS cc_start: 0.8258 (tptm) cc_final: 0.8047 (tppp) REVERT: g 490 LYS cc_start: 0.8114 (ttmm) cc_final: 0.7714 (ttmm) REVERT: g 498 GLN cc_start: 0.7732 (pm20) cc_final: 0.7407 (pm20) REVERT: g 499 GLN cc_start: 0.7982 (pp30) cc_final: 0.7604 (pp30) REVERT: g 503 GLN cc_start: 0.7226 (tp-100) cc_final: 0.6764 (tm-30) REVERT: g 507 ASP cc_start: 0.7130 (m-30) cc_final: 0.5084 (m-30) REVERT: g 534 LYS cc_start: 0.7886 (tppp) cc_final: 0.7345 (mmmm) REVERT: g 545 ASP cc_start: 0.8070 (t0) cc_final: 0.7859 (t0) REVERT: g 578 CYS cc_start: 0.7765 (m) cc_final: 0.7547 (m) REVERT: h 21 GLN cc_start: 0.7989 (mm-40) cc_final: 0.7743 (mp10) REVERT: h 127 LYS cc_start: 0.8618 (tttm) cc_final: 0.8135 (ttmt) REVERT: h 130 ARG cc_start: 0.8414 (OUTLIER) cc_final: 0.7957 (mtp180) REVERT: h 155 ARG cc_start: 0.7718 (ttt90) cc_final: 0.7416 (tpt170) REVERT: h 159 GLU cc_start: 0.7517 (tt0) cc_final: 0.7290 (tt0) REVERT: h 197 LYS cc_start: 0.8406 (mtpt) cc_final: 0.8098 (mtpt) REVERT: h 238 ASN cc_start: 0.8205 (m-40) cc_final: 0.7858 (m-40) REVERT: h 272 ASP cc_start: 0.7707 (m-30) cc_final: 0.7347 (m-30) REVERT: h 274 GLU cc_start: 0.7608 (mm-30) cc_final: 0.7104 (mm-30) REVERT: h 287 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7559 (mt-10) REVERT: h 296 LYS cc_start: 0.8566 (mtpt) cc_final: 0.8143 (mtmp) REVERT: h 311 ASN cc_start: 0.8288 (p0) cc_final: 0.7860 (p0) REVERT: h 322 ASP cc_start: 0.7614 (m-30) cc_final: 0.7286 (m-30) REVERT: h 334 ILE cc_start: 0.8502 (mt) cc_final: 0.8279 (mm) REVERT: h 342 LYS cc_start: 0.7312 (tppp) cc_final: 0.7008 (tppp) REVERT: h 372 LYS cc_start: 0.8518 (mmtp) cc_final: 0.8297 (mmmm) REVERT: h 388 GLU cc_start: 0.7455 (tp30) cc_final: 0.6889 (tp30) REVERT: h 392 SER cc_start: 0.8220 (m) cc_final: 0.7599 (t) REVERT: h 410 VAL cc_start: 0.8180 (OUTLIER) cc_final: 0.7969 (p) REVERT: h 444 LYS cc_start: 0.8424 (tppp) cc_final: 0.8127 (mtpp) REVERT: h 451 ARG cc_start: 0.7970 (ttm-80) cc_final: 0.7471 (ttm-80) REVERT: h 466 ASN cc_start: 0.7845 (m-40) cc_final: 0.7190 (m110) REVERT: h 473 SER cc_start: 0.8202 (m) cc_final: 0.7851 (p) REVERT: h 498 GLU cc_start: 0.7510 (OUTLIER) cc_final: 0.7209 (tp30) REVERT: h 501 LEU cc_start: 0.8405 (tp) cc_final: 0.8193 (tp) REVERT: h 512 GLU cc_start: 0.7213 (tt0) cc_final: 0.6968 (tt0) REVERT: h 522 GLU cc_start: 0.6702 (OUTLIER) cc_final: 0.6466 (tt0) REVERT: p 106 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7210 (mt-10) REVERT: p 109 LYS cc_start: 0.7855 (mmtt) cc_final: 0.7493 (mmpt) REVERT: p 147 LYS cc_start: 0.7711 (mmtt) cc_final: 0.7387 (mmtt) REVERT: p 169 PHE cc_start: 0.8290 (m-80) cc_final: 0.7345 (m-80) REVERT: p 179 GLU cc_start: 0.7873 (pt0) cc_final: 0.7570 (pt0) REVERT: p 213 LYS cc_start: 0.8428 (mttt) cc_final: 0.8087 (mttt) REVERT: p 214 MET cc_start: 0.7713 (tpt) cc_final: 0.6785 (tpt) REVERT: p 218 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7536 (mt-10) REVERT: q 14 PHE cc_start: 0.8580 (OUTLIER) cc_final: 0.8273 (m-80) REVERT: q 25 ASP cc_start: 0.7401 (m-30) cc_final: 0.6973 (m-30) REVERT: q 27 GLN cc_start: 0.8082 (tm-30) cc_final: 0.7485 (tm-30) REVERT: q 37 GLU cc_start: 0.7047 (tp30) cc_final: 0.6464 (tp30) REVERT: q 49 CYS cc_start: 0.8536 (OUTLIER) cc_final: 0.8161 (m) REVERT: q 87 MET cc_start: 0.7834 (OUTLIER) cc_final: 0.7627 (mtt) REVERT: q 92 GLN cc_start: 0.7821 (tt0) cc_final: 0.7416 (tt0) REVERT: q 104 MET cc_start: 0.7617 (tpt) cc_final: 0.6924 (tpp) REVERT: q 110 LEU cc_start: 0.7968 (OUTLIER) cc_final: 0.7712 (mm) REVERT: q 117 LEU cc_start: 0.8430 (mt) cc_final: 0.8224 (mt) REVERT: q 158 GLU cc_start: 0.7790 (tp30) cc_final: 0.7338 (tp30) REVERT: q 224 LYS cc_start: 0.8307 (mttt) cc_final: 0.7904 (mtmt) REVERT: q 233 GLU cc_start: 0.6613 (mp0) cc_final: 0.6214 (mp0) REVERT: q 271 GLN cc_start: 0.8705 (tp40) cc_final: 0.8483 (tp40) REVERT: q 273 MET cc_start: 0.7920 (tpp) cc_final: 0.7428 (ttm) REVERT: q 278 LYS cc_start: 0.8443 (mmmm) cc_final: 0.8125 (mttm) REVERT: q 283 GLN cc_start: 0.8057 (tp40) cc_final: 0.7720 (tp40) REVERT: q 307 GLU cc_start: 0.6285 (tp30) cc_final: 0.5859 (tp30) REVERT: q 315 ARG cc_start: 0.7967 (tpp80) cc_final: 0.7682 (mmt90) REVERT: q 343 ARG cc_start: 0.7686 (mtm-85) cc_final: 0.7389 (mtm-85) REVERT: q 354 LEU cc_start: 0.8207 (tp) cc_final: 0.8000 (mp) REVERT: q 356 GLU cc_start: 0.7296 (tp30) cc_final: 0.6818 (tp30) REVERT: q 357 THR cc_start: 0.8223 (p) cc_final: 0.7903 (p) REVERT: q 409 LYS cc_start: 0.8289 (tttp) cc_final: 0.8061 (tttp) REVERT: q 427 GLU cc_start: 0.6909 (mp0) cc_final: 0.6657 (mp0) REVERT: q 446 GLN cc_start: 0.8260 (tm-30) cc_final: 0.7806 (tm-30) REVERT: q 457 GLU cc_start: 0.7717 (mm-30) cc_final: 0.7277 (mm-30) REVERT: q 500 ASP cc_start: 0.8011 (t0) cc_final: 0.7674 (t0) REVERT: q 520 MET cc_start: 0.8040 (mmm) cc_final: 0.7730 (mmm) REVERT: q 521 LEU cc_start: 0.8263 (tp) cc_final: 0.7703 (tt) REVERT: q 525 LYS cc_start: 0.8319 (mttt) cc_final: 0.7959 (mttm) REVERT: q 533 GLU cc_start: 0.7463 (mt-10) cc_final: 0.7240 (tt0) REVERT: z 9 LYS cc_start: 0.8279 (mtpt) cc_final: 0.8042 (mttp) REVERT: z 14 ARG cc_start: 0.7676 (ptp90) cc_final: 0.7291 (ptm160) REVERT: z 15 ARG cc_start: 0.7673 (mtt90) cc_final: 0.7315 (ptp90) REVERT: z 60 LYS cc_start: 0.7268 (tptp) cc_final: 0.6724 (tptp) REVERT: z 100 GLU cc_start: 0.7551 (tp30) cc_final: 0.7182 (tp30) REVERT: z 107 ARG cc_start: 0.7657 (ttp-170) cc_final: 0.7341 (tmm-80) REVERT: z 111 GLU cc_start: 0.7397 (mm-30) cc_final: 0.7131 (mm-30) REVERT: z 128 GLU cc_start: 0.7661 (tp30) cc_final: 0.7322 (tp30) REVERT: z 131 LYS cc_start: 0.8419 (mmmt) cc_final: 0.8053 (mmmm) REVERT: z 151 LEU cc_start: 0.8103 (mt) cc_final: 0.7651 (mt) REVERT: z 195 GLU cc_start: 0.6861 (tt0) cc_final: 0.6505 (tt0) REVERT: z 197 MET cc_start: 0.7516 (mmp) cc_final: 0.6928 (mmp) REVERT: z 205 LYS cc_start: 0.8290 (mtpp) cc_final: 0.7869 (ttpp) REVERT: z 220 ARG cc_start: 0.7878 (mmm-85) cc_final: 0.7563 (mmp80) REVERT: z 227 ARG cc_start: 0.7912 (mmm-85) cc_final: 0.7595 (mmm160) REVERT: z 230 ASN cc_start: 0.8003 (m-40) cc_final: 0.7578 (m-40) REVERT: z 241 GLU cc_start: 0.7542 (tt0) cc_final: 0.7178 (tt0) REVERT: z 244 LYS cc_start: 0.8649 (pttt) cc_final: 0.8202 (pttt) REVERT: z 245 THR cc_start: 0.7829 (m) cc_final: 0.7028 (p) REVERT: z 273 LYS cc_start: 0.8085 (pttp) cc_final: 0.7262 (mtmm) REVERT: z 275 LYS cc_start: 0.7645 (mtpp) cc_final: 0.7209 (mmmm) REVERT: z 279 ASP cc_start: 0.7689 (m-30) cc_final: 0.7349 (m-30) REVERT: z 283 GLU cc_start: 0.7576 (tp30) cc_final: 0.7114 (tp30) REVERT: z 298 GLN cc_start: 0.7603 (tt0) cc_final: 0.7380 (tt0) REVERT: z 307 ASP cc_start: 0.7830 (m-30) cc_final: 0.7037 (m-30) REVERT: z 311 LYS cc_start: 0.7281 (mttt) cc_final: 0.7027 (mttt) REVERT: z 321 LYS cc_start: 0.8147 (mptt) cc_final: 0.7570 (mtpp) REVERT: z 322 ARG cc_start: 0.7853 (tpt170) cc_final: 0.7548 (tpt170) REVERT: z 330 LEU cc_start: 0.8517 (mt) cc_final: 0.8281 (mt) REVERT: z 337 GLN cc_start: 0.7754 (mm-40) cc_final: 0.7327 (mm-40) REVERT: z 347 ILE cc_start: 0.8724 (pt) cc_final: 0.8444 (pt) REVERT: z 357 GLU cc_start: 0.7283 (mt-10) cc_final: 0.7034 (mt-10) REVERT: z 366 TYR cc_start: 0.8103 (m-80) cc_final: 0.6848 (m-80) REVERT: z 369 GLU cc_start: 0.7431 (mm-30) cc_final: 0.6902 (mm-30) REVERT: z 374 LYS cc_start: 0.8137 (mmtt) cc_final: 0.7906 (mmmt) REVERT: z 392 LYS cc_start: 0.8414 (tttm) cc_final: 0.8205 (tttm) REVERT: z 393 ASP cc_start: 0.7827 (t0) cc_final: 0.7335 (t0) REVERT: z 396 ARG cc_start: 0.7390 (mtp-110) cc_final: 0.7065 (mtp-110) REVERT: z 400 ARG cc_start: 0.7964 (mmm160) cc_final: 0.7570 (mmt-90) REVERT: z 408 ASP cc_start: 0.7580 (OUTLIER) cc_final: 0.6911 (p0) REVERT: z 426 LEU cc_start: 0.8251 (mt) cc_final: 0.7956 (mm) REVERT: z 441 LYS cc_start: 0.8183 (mttp) cc_final: 0.7585 (mptt) REVERT: z 442 THR cc_start: 0.8234 (m) cc_final: 0.7799 (t) REVERT: z 445 GLU cc_start: 0.7263 (tt0) cc_final: 0.6992 (tt0) REVERT: z 456 LYS cc_start: 0.8421 (mtmm) cc_final: 0.8177 (mtmm) REVERT: z 460 LYS cc_start: 0.8307 (mttt) cc_final: 0.8006 (ttpt) REVERT: z 474 GLU cc_start: 0.7648 (mm-30) cc_final: 0.7406 (mm-30) REVERT: z 475 ASP cc_start: 0.7238 (m-30) cc_final: 0.6923 (m-30) REVERT: z 479 ASP cc_start: 0.7746 (m-30) cc_final: 0.7500 (m-30) REVERT: z 497 ASP cc_start: 0.7182 (t0) cc_final: 0.6894 (t70) REVERT: z 500 ASP cc_start: 0.7219 (t0) cc_final: 0.6978 (t0) REVERT: z 535 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.8283 (ttp80) outliers start: 468 outliers final: 278 residues processed: 3162 average time/residue: 0.7119 time to fit residues: 3689.2921 Evaluate side-chains 3096 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 2767 time to evaluate : 6.105 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 89 GLN Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 94 ILE Chi-restraints excluded: chain A residue 173 SER Chi-restraints excluded: chain A residue 200 VAL Chi-restraints excluded: chain A residue 203 VAL Chi-restraints excluded: chain A residue 204 ASN Chi-restraints excluded: chain A residue 217 LEU Chi-restraints excluded: chain A residue 265 ASP Chi-restraints excluded: chain A residue 340 SER Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 495 ARG Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain B residue 17 ASN Chi-restraints excluded: chain B residue 34 LYS Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 154 ILE Chi-restraints excluded: chain B residue 181 ILE Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 230 LYS Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 339 GLU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 351 GLN Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 381 GLU Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 463 ILE Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain B residue 507 VAL Chi-restraints excluded: chain D residue 39 LEU Chi-restraints excluded: chain D residue 45 ASP Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 94 THR Chi-restraints excluded: chain D residue 111 LEU Chi-restraints excluded: chain D residue 120 ILE Chi-restraints excluded: chain D residue 131 SER Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 199 LYS Chi-restraints excluded: chain D residue 233 LYS Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 249 GLU Chi-restraints excluded: chain D residue 277 LYS Chi-restraints excluded: chain D residue 360 ILE Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 377 VAL Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 436 GLN Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 474 GLU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 271 ILE Chi-restraints excluded: chain E residue 296 GLN Chi-restraints excluded: chain E residue 353 HIS Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 412 ASN Chi-restraints excluded: chain E residue 430 VAL Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 495 LEU Chi-restraints excluded: chain E residue 497 THR Chi-restraints excluded: chain E residue 505 GLU Chi-restraints excluded: chain E residue 512 VAL Chi-restraints excluded: chain E residue 528 VAL Chi-restraints excluded: chain E residue 545 CYS Chi-restraints excluded: chain E residue 556 ILE Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 102 GLU Chi-restraints excluded: chain G residue 107 CYS Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 136 ILE Chi-restraints excluded: chain G residue 156 GLN Chi-restraints excluded: chain G residue 199 ASP Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 253 LYS Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 276 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 280 VAL Chi-restraints excluded: chain G residue 284 CYS Chi-restraints excluded: chain G residue 288 LEU Chi-restraints excluded: chain G residue 316 VAL Chi-restraints excluded: chain G residue 437 CYS Chi-restraints excluded: chain G residue 502 TYR Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 581 LEU Chi-restraints excluded: chain H residue 14 LYS Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain H residue 111 GLU Chi-restraints excluded: chain H residue 142 GLU Chi-restraints excluded: chain H residue 277 LEU Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 376 LEU Chi-restraints excluded: chain H residue 453 LEU Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain Q residue 22 SER Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 168 SER Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 216 SER Chi-restraints excluded: chain Q residue 244 LYS Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 289 LYS Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 325 SER Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 348 THR Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain Q residue 537 THR Chi-restraints excluded: chain T residue 73 ILE Chi-restraints excluded: chain T residue 113 VAL Chi-restraints excluded: chain T residue 114 ASP Chi-restraints excluded: chain T residue 147 MET Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 168 SER Chi-restraints excluded: chain T residue 208 TYR Chi-restraints excluded: chain T residue 224 ASP Chi-restraints excluded: chain T residue 256 ASN Chi-restraints excluded: chain T residue 264 HIS Chi-restraints excluded: chain T residue 329 GLU Chi-restraints excluded: chain T residue 415 MET Chi-restraints excluded: chain Z residue 9 LYS Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 113 VAL Chi-restraints excluded: chain Z residue 166 LEU Chi-restraints excluded: chain Z residue 299 LYS Chi-restraints excluded: chain Z residue 306 LEU Chi-restraints excluded: chain Z residue 341 GLU Chi-restraints excluded: chain Z residue 388 LEU Chi-restraints excluded: chain Z residue 392 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 462 SER Chi-restraints excluded: chain Z residue 477 LEU Chi-restraints excluded: chain Z residue 503 ILE Chi-restraints excluded: chain Z residue 529 LEU Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 47 VAL Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 69 ILE Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 142 GLU Chi-restraints excluded: chain a residue 200 VAL Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 211 LYS Chi-restraints excluded: chain a residue 215 GLU Chi-restraints excluded: chain a residue 244 ILE Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 287 LYS Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 499 ASN Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 528 LEU Chi-restraints excluded: chain a residue 548 ASP Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 148 MET Chi-restraints excluded: chain b residue 175 GLU Chi-restraints excluded: chain b residue 196 ILE Chi-restraints excluded: chain b residue 199 LEU Chi-restraints excluded: chain b residue 276 ILE Chi-restraints excluded: chain b residue 277 SER Chi-restraints excluded: chain b residue 292 ASP Chi-restraints excluded: chain b residue 307 GLU Chi-restraints excluded: chain b residue 343 ILE Chi-restraints excluded: chain b residue 381 GLU Chi-restraints excluded: chain b residue 392 SER Chi-restraints excluded: chain b residue 401 VAL Chi-restraints excluded: chain b residue 406 CYS Chi-restraints excluded: chain b residue 410 VAL Chi-restraints excluded: chain b residue 437 LEU Chi-restraints excluded: chain b residue 454 GLU Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 93 THR Chi-restraints excluded: chain d residue 94 THR Chi-restraints excluded: chain d residue 145 SER Chi-restraints excluded: chain d residue 160 SER Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 264 LEU Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 292 ILE Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 342 ASP Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain e residue 40 ARG Chi-restraints excluded: chain e residue 42 HIS Chi-restraints excluded: chain e residue 45 GLU Chi-restraints excluded: chain e residue 145 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 212 MET Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 227 GLN Chi-restraints excluded: chain e residue 236 ASP Chi-restraints excluded: chain e residue 247 LYS Chi-restraints excluded: chain e residue 259 LEU Chi-restraints excluded: chain e residue 269 LEU Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 284 LYS Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 336 LEU Chi-restraints excluded: chain e residue 363 VAL Chi-restraints excluded: chain e residue 404 VAL Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 440 VAL Chi-restraints excluded: chain e residue 466 GLN Chi-restraints excluded: chain e residue 494 THR Chi-restraints excluded: chain e residue 495 LEU Chi-restraints excluded: chain e residue 524 GLU Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 130 THR Chi-restraints excluded: chain g residue 201 LYS Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 251 GLU Chi-restraints excluded: chain g residue 270 ASN Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 283 MET Chi-restraints excluded: chain g residue 306 GLN Chi-restraints excluded: chain g residue 437 CYS Chi-restraints excluded: chain g residue 467 MET Chi-restraints excluded: chain g residue 527 LEU Chi-restraints excluded: chain g residue 586 ILE Chi-restraints excluded: chain h residue 15 GLU Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 62 ILE Chi-restraints excluded: chain h residue 109 MET Chi-restraints excluded: chain h residue 130 ARG Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 223 THR Chi-restraints excluded: chain h residue 255 ASP Chi-restraints excluded: chain h residue 261 VAL Chi-restraints excluded: chain h residue 385 VAL Chi-restraints excluded: chain h residue 399 ILE Chi-restraints excluded: chain h residue 410 VAL Chi-restraints excluded: chain h residue 429 LYS Chi-restraints excluded: chain h residue 437 MET 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 h residue 525 THR Chi-restraints excluded: chain p residue 102 ILE Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 14 PHE Chi-restraints excluded: chain q residue 49 CYS Chi-restraints excluded: chain q residue 62 ILE Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 65 THR Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 93 LYS Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 110 LEU Chi-restraints excluded: chain q residue 122 LEU Chi-restraints excluded: chain q residue 136 LYS Chi-restraints excluded: chain q residue 256 ILE Chi-restraints excluded: chain q residue 261 THR Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 305 VAL Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 378 ILE Chi-restraints excluded: chain q residue 384 ILE Chi-restraints excluded: chain q residue 418 LYS Chi-restraints excluded: chain q residue 475 LEU Chi-restraints excluded: chain q residue 477 ASN Chi-restraints excluded: chain q residue 499 VAL Chi-restraints excluded: chain z residue 33 LEU Chi-restraints excluded: chain z residue 45 MET Chi-restraints excluded: chain z residue 69 GLN Chi-restraints excluded: chain z residue 83 GLN Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 213 LEU Chi-restraints excluded: chain z residue 306 LEU Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 410 ASN Chi-restraints excluded: chain z residue 424 ARG Chi-restraints excluded: chain z residue 430 ASN Chi-restraints excluded: chain z residue 449 GLU Chi-restraints excluded: chain z residue 470 LEU Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 530 CYS Chi-restraints excluded: chain z residue 535 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 903 random chunks: chunk 842 optimal weight: 0.3980 chunk 98 optimal weight: 0.6980 chunk 497 optimal weight: 3.9990 chunk 638 optimal weight: 0.9990 chunk 494 optimal weight: 0.0470 chunk 735 optimal weight: 1.9990 chunk 487 optimal weight: 10.0000 chunk 870 optimal weight: 0.7980 chunk 544 optimal weight: 0.0370 chunk 530 optimal weight: 9.9990 chunk 401 optimal weight: 9.9990 overall best weight: 0.3956 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 209 HIS D 125 GLN ** D 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 384 ASN D 395 HIS ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 353 HIS E 543 GLN G 21 GLN G 24 ASN G 281 GLN G 286 GLN ** G 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 530 GLN ** G 567 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 305 GLN ** H 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 505 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 52 ASN Q 58 HIS Q 271 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 516 ASN ** T 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 298 ASN T 423 GLN ** Z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 526 ASN b 172 HIS b 282 ASN ** b 304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 142 HIS ** e 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 306 GLN ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 338 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7277 moved from start: 0.6707 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 71141 Z= 0.181 Angle : 0.660 11.960 96039 Z= 0.320 Chirality : 0.043 0.227 11394 Planarity : 0.004 0.134 12309 Dihedral : 6.836 140.505 9842 Min Nonbonded Distance : 1.908 Molprobity Statistics. All-atom Clashscore : 13.36 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.75 % Favored : 96.22 % Rotamer: Outliers : 4.63 % Allowed : 25.28 % Favored : 70.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.02 % Twisted Proline : 0.39 % 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: -0.28 (0.09), residues: 9049 helix: 0.81 (0.08), residues: 4379 sheet: -0.72 (0.15), residues: 1112 loop : -1.20 (0.10), residues: 3558 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP G 560 HIS 0.010 0.001 HIS h 123 PHE 0.036 0.001 PHE d 169 TYR 0.031 0.002 TYR q 437 ARG 0.014 0.001 ARG Q 513 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3187 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 2830 time to evaluate : 6.246 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 3 GLN cc_start: 0.8439 (pt0) cc_final: 0.8061 (pt0) REVERT: A 50 ASP cc_start: 0.7256 (p0) cc_final: 0.6904 (p0) REVERT: A 56 ASP cc_start: 0.6027 (t0) cc_final: 0.5343 (t0) REVERT: A 60 PHE cc_start: 0.8718 (p90) cc_final: 0.8412 (p90) REVERT: A 72 LEU cc_start: 0.8240 (OUTLIER) cc_final: 0.8037 (mm) REVERT: A 81 LYS cc_start: 0.8136 (mmtp) cc_final: 0.7524 (mttp) REVERT: A 85 GLU cc_start: 0.7585 (mt-10) cc_final: 0.7363 (mt-10) REVERT: A 93 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7174 (mt-10) REVERT: A 98 THR cc_start: 0.8371 (m) cc_final: 0.7715 (p) REVERT: A 107 GLU cc_start: 0.7493 (tp30) cc_final: 0.6841 (tp30) REVERT: A 130 ARG cc_start: 0.7914 (mtt-85) cc_final: 0.7435 (mtp85) REVERT: A 179 MET cc_start: 0.7349 (ptm) cc_final: 0.6993 (ptm) REVERT: A 182 ASP cc_start: 0.7568 (m-30) cc_final: 0.7070 (m-30) REVERT: A 211 LYS cc_start: 0.8228 (mtmt) cc_final: 0.7963 (mtmm) REVERT: A 225 ASN cc_start: 0.8628 (t0) cc_final: 0.8331 (t0) REVERT: A 252 GLN cc_start: 0.7736 (mt0) cc_final: 0.7505 (mt0) REVERT: A 253 LYS cc_start: 0.8280 (mtpt) cc_final: 0.7665 (ttmm) REVERT: A 271 GLU cc_start: 0.7398 (tt0) cc_final: 0.6930 (tt0) REVERT: A 272 GLN cc_start: 0.7804 (mt0) cc_final: 0.7578 (mt0) REVERT: A 287 LYS cc_start: 0.8205 (OUTLIER) cc_final: 0.7961 (mtpt) REVERT: A 288 ILE cc_start: 0.8589 (tt) cc_final: 0.8375 (mt) REVERT: A 303 ASP cc_start: 0.7408 (OUTLIER) cc_final: 0.7117 (p0) REVERT: A 309 GLU cc_start: 0.7367 (mm-30) cc_final: 0.7132 (mm-30) REVERT: A 312 GLU cc_start: 0.7422 (mt-10) cc_final: 0.7028 (mt-10) REVERT: A 314 LYS cc_start: 0.8636 (mttt) cc_final: 0.8312 (mmmm) REVERT: A 325 ASP cc_start: 0.7620 (p0) cc_final: 0.7033 (p0) REVERT: A 328 ARG cc_start: 0.8191 (mtt90) cc_final: 0.6963 (mtm110) REVERT: A 331 ARG cc_start: 0.8238 (mtp85) cc_final: 0.7841 (ttt-90) REVERT: A 357 LEU cc_start: 0.7884 (mt) cc_final: 0.7597 (mp) REVERT: A 379 LYS cc_start: 0.8374 (tptm) cc_final: 0.7912 (mmmm) REVERT: A 396 ASP cc_start: 0.7650 (m-30) cc_final: 0.7328 (t0) REVERT: A 397 GLU cc_start: 0.7404 (tm-30) cc_final: 0.6869 (tm-30) REVERT: A 399 GLU cc_start: 0.7427 (tt0) cc_final: 0.7038 (tt0) REVERT: A 401 SER cc_start: 0.8500 (p) cc_final: 0.8136 (p) REVERT: A 450 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7458 (mm-30) REVERT: A 456 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.8191 (mm) REVERT: A 476 LYS cc_start: 0.8392 (mttt) cc_final: 0.8017 (mmmm) REVERT: A 491 ASP cc_start: 0.7441 (t0) cc_final: 0.7122 (t0) REVERT: A 493 LYS cc_start: 0.8518 (tttm) cc_final: 0.8272 (tttm) REVERT: A 529 LYS cc_start: 0.7700 (mttt) cc_final: 0.6469 (mtpp) REVERT: A 533 GLU cc_start: 0.7420 (mm-30) cc_final: 0.6866 (mm-30) REVERT: A 542 ASP cc_start: 0.7859 (t0) cc_final: 0.7066 (t0) REVERT: A 544 MET cc_start: 0.6987 (tpp) cc_final: 0.6256 (tpp) REVERT: B 13 GLU cc_start: 0.6787 (mt-10) cc_final: 0.6504 (mp0) REVERT: B 19 ARG cc_start: 0.8389 (ttm110) cc_final: 0.8170 (ttm-80) REVERT: B 84 GLN cc_start: 0.8631 (tp40) cc_final: 0.8181 (tp-100) REVERT: B 101 GLU cc_start: 0.7714 (tp30) cc_final: 0.7256 (tp30) REVERT: B 104 ARG cc_start: 0.8136 (ttm-80) cc_final: 0.7739 (ttm110) REVERT: B 105 GLU cc_start: 0.7856 (tp30) cc_final: 0.7281 (tp30) REVERT: B 108 LYS cc_start: 0.7920 (ptpp) cc_final: 0.7699 (mtmm) REVERT: B 109 LEU cc_start: 0.8399 (mm) cc_final: 0.8153 (mp) REVERT: B 111 ASP cc_start: 0.7672 (t0) cc_final: 0.7371 (t0) REVERT: B 112 GLN cc_start: 0.7686 (tm-30) cc_final: 0.7359 (tm-30) REVERT: B 151 GLU cc_start: 0.7570 (tt0) cc_final: 0.7262 (tt0) REVERT: B 154 ILE cc_start: 0.8412 (OUTLIER) cc_final: 0.8162 (mm) REVERT: B 164 LYS cc_start: 0.8561 (mmtm) cc_final: 0.8301 (mmmm) REVERT: B 249 LYS cc_start: 0.8180 (mmmt) cc_final: 0.7231 (mmmt) REVERT: B 251 LYS cc_start: 0.7824 (mttm) cc_final: 0.7581 (mmmm) REVERT: B 254 SER cc_start: 0.8247 (t) cc_final: 0.7938 (p) REVERT: B 263 LYS cc_start: 0.8545 (tppp) cc_final: 0.8256 (tppp) REVERT: B 270 LYS cc_start: 0.8329 (tttm) cc_final: 0.8034 (ttmm) REVERT: B 315 GLU cc_start: 0.7222 (tp30) cc_final: 0.6882 (tp30) REVERT: B 321 THR cc_start: 0.8880 (OUTLIER) cc_final: 0.8526 (p) REVERT: B 344 GLU cc_start: 0.6954 (tt0) cc_final: 0.6600 (tt0) REVERT: B 351 GLN cc_start: 0.7236 (OUTLIER) cc_final: 0.6929 (mp10) REVERT: B 355 LYS cc_start: 0.8292 (tttp) cc_final: 0.7935 (ttmm) REVERT: B 386 ASP cc_start: 0.6803 (m-30) cc_final: 0.6518 (m-30) REVERT: B 408 GLU cc_start: 0.7682 (mp0) cc_final: 0.7147 (tp30) REVERT: B 418 GLU cc_start: 0.7216 (mm-30) cc_final: 0.6800 (mm-30) REVERT: B 512 ASP cc_start: 0.7383 (p0) cc_final: 0.7149 (p0) REVERT: B 513 ASN cc_start: 0.8160 (t0) cc_final: 0.7811 (t0) REVERT: B 518 ARG cc_start: 0.7579 (mtp85) cc_final: 0.7320 (mtp85) REVERT: D 13 ASN cc_start: 0.8118 (t0) cc_final: 0.7382 (t0) REVERT: D 15 GLU cc_start: 0.7299 (mt-10) cc_final: 0.6949 (mm-30) REVERT: D 26 ILE cc_start: 0.8361 (mm) cc_final: 0.8085 (mt) REVERT: D 39 LEU cc_start: 0.8288 (OUTLIER) cc_final: 0.7819 (tt) REVERT: D 44 MET cc_start: 0.7614 (mmm) cc_final: 0.7008 (mmm) REVERT: D 47 MET cc_start: 0.7122 (ttp) cc_final: 0.6568 (ttp) REVERT: D 57 ILE cc_start: 0.8692 (OUTLIER) cc_final: 0.8420 (pt) REVERT: D 60 ASP cc_start: 0.6562 (t0) cc_final: 0.6337 (t0) REVERT: D 71 LEU cc_start: 0.8333 (mt) cc_final: 0.8053 (mt) REVERT: D 80 GLU cc_start: 0.6966 (mt-10) cc_final: 0.6684 (mp0) REVERT: D 122 ASP cc_start: 0.7529 (m-30) cc_final: 0.7223 (t0) REVERT: D 130 ARG cc_start: 0.8152 (tpt90) cc_final: 0.7920 (tpt170) REVERT: D 148 GLU cc_start: 0.6510 (mt-10) cc_final: 0.6223 (mt-10) REVERT: D 149 GLN cc_start: 0.8071 (mm-40) cc_final: 0.7293 (mm-40) REVERT: D 150 LEU cc_start: 0.8296 (mt) cc_final: 0.8027 (mm) REVERT: D 231 LYS cc_start: 0.8414 (pttm) cc_final: 0.8053 (ptmm) REVERT: D 238 GLN cc_start: 0.8308 (tt0) cc_final: 0.7895 (tt0) REVERT: D 249 GLU cc_start: 0.7691 (OUTLIER) cc_final: 0.7351 (pt0) REVERT: D 262 LYS cc_start: 0.7895 (mttt) cc_final: 0.7562 (mmtm) REVERT: D 265 LYS cc_start: 0.8393 (mttt) cc_final: 0.7688 (tppt) REVERT: D 268 ARG cc_start: 0.7554 (ttp-170) cc_final: 0.6780 (ttp-170) REVERT: D 279 LYS cc_start: 0.8570 (mmmt) cc_final: 0.7926 (tppp) REVERT: D 290 LYS cc_start: 0.7884 (mttp) cc_final: 0.7545 (mtpp) REVERT: D 317 GLU cc_start: 0.7380 (tm-30) cc_final: 0.6108 (tm-30) REVERT: D 318 ARG cc_start: 0.8067 (ttt180) cc_final: 0.7847 (ttt-90) REVERT: D 319 GLU cc_start: 0.7618 (mm-30) cc_final: 0.6846 (mm-30) REVERT: D 320 GLU cc_start: 0.7268 (mt-10) cc_final: 0.6786 (mt-10) REVERT: D 321 ILE cc_start: 0.8562 (tt) cc_final: 0.8150 (mm) REVERT: D 322 GLU cc_start: 0.8067 (tt0) cc_final: 0.7668 (tp30) REVERT: D 326 LYS cc_start: 0.8605 (OUTLIER) cc_final: 0.8393 (ttmm) REVERT: D 331 LYS cc_start: 0.8209 (mttt) cc_final: 0.7714 (mtpp) REVERT: D 348 ASP cc_start: 0.6795 (m-30) cc_final: 0.6360 (m-30) REVERT: D 350 VAL cc_start: 0.8683 (t) cc_final: 0.8268 (p) REVERT: D 388 ASP cc_start: 0.7366 (m-30) cc_final: 0.7154 (m-30) REVERT: D 389 GLU cc_start: 0.7271 (tp30) cc_final: 0.6755 (tp30) REVERT: D 401 ILE cc_start: 0.8062 (mm) cc_final: 0.7837 (mt) REVERT: D 418 GLU cc_start: 0.7169 (mp0) cc_final: 0.6752 (mp0) REVERT: D 420 GLU cc_start: 0.7502 (tp30) cc_final: 0.7014 (tp30) REVERT: D 427 LYS cc_start: 0.8590 (tttt) cc_final: 0.8004 (ttpp) REVERT: D 441 GLN cc_start: 0.7856 (tp40) cc_final: 0.7297 (tp40) REVERT: D 456 GLU cc_start: 0.7520 (tp30) cc_final: 0.6703 (tp30) REVERT: D 472 LYS cc_start: 0.8189 (mmtt) cc_final: 0.7795 (mmmm) REVERT: D 477 GLU cc_start: 0.7086 (mm-30) cc_final: 0.6595 (mm-30) REVERT: D 480 ASP cc_start: 0.7233 (OUTLIER) cc_final: 0.6903 (m-30) REVERT: D 485 ARG cc_start: 0.6792 (ptt-90) cc_final: 0.6521 (ttp-110) REVERT: D 497 ILE cc_start: 0.8033 (mt) cc_final: 0.7683 (mm) REVERT: D 513 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7197 (mt-10) REVERT: E 39 LYS cc_start: 0.8001 (mttm) cc_final: 0.7629 (ptpp) REVERT: E 83 ILE cc_start: 0.8558 (mt) cc_final: 0.8133 (pt) REVERT: E 84 THR cc_start: 0.8050 (p) cc_final: 0.7428 (m) REVERT: E 85 ASN cc_start: 0.7554 (p0) cc_final: 0.7291 (p0) REVERT: E 95 GLU cc_start: 0.7073 (tt0) cc_final: 0.6671 (tt0) REVERT: E 142 HIS cc_start: 0.8105 (t70) cc_final: 0.7680 (t70) REVERT: E 152 GLU cc_start: 0.7480 (mm-30) cc_final: 0.7017 (mm-30) REVERT: E 160 LYS cc_start: 0.7854 (ttpp) cc_final: 0.7336 (ttpp) REVERT: E 178 ASP cc_start: 0.7121 (m-30) cc_final: 0.6744 (m-30) REVERT: E 199 ARG cc_start: 0.7216 (ttt180) cc_final: 0.6895 (ttt180) REVERT: E 206 GLU cc_start: 0.6946 (mm-30) cc_final: 0.6705 (mm-30) REVERT: E 234 ILE cc_start: 0.7010 (tt) cc_final: 0.6804 (tt) REVERT: E 243 VAL cc_start: 0.8377 (OUTLIER) cc_final: 0.7934 (p) REVERT: E 248 ASP cc_start: 0.7146 (p0) cc_final: 0.6857 (p0) REVERT: E 284 LYS cc_start: 0.8156 (ptmt) cc_final: 0.7870 (ptmm) REVERT: E 286 LYS cc_start: 0.7980 (mtmt) cc_final: 0.7373 (mtmm) REVERT: E 295 TYR cc_start: 0.8503 (t80) cc_final: 0.7703 (t80) REVERT: E 307 LYS cc_start: 0.7938 (ttmm) cc_final: 0.7057 (mmmm) REVERT: E 308 GLU cc_start: 0.7898 (tt0) cc_final: 0.7461 (tt0) REVERT: E 311 ASP cc_start: 0.7355 (m-30) cc_final: 0.6550 (m-30) REVERT: E 328 ASP cc_start: 0.7727 (t70) cc_final: 0.7372 (t70) REVERT: E 330 GLU cc_start: 0.7653 (mt-10) cc_final: 0.7037 (mt-10) REVERT: E 339 ASP cc_start: 0.7527 (t0) cc_final: 0.7045 (t0) REVERT: E 350 GLU cc_start: 0.7847 (mm-30) cc_final: 0.7533 (mm-30) REVERT: E 352 GLU cc_start: 0.7073 (tt0) cc_final: 0.6367 (tt0) REVERT: E 367 GLN cc_start: 0.7424 (mt0) cc_final: 0.6998 (mp10) REVERT: E 371 LYS cc_start: 0.8476 (tppp) cc_final: 0.8255 (tppp) REVERT: E 402 LYS cc_start: 0.8382 (mtmt) cc_final: 0.8110 (mtmt) REVERT: E 420 GLU cc_start: 0.6874 (mt-10) cc_final: 0.6550 (mt-10) REVERT: E 421 ARG cc_start: 0.7279 (ptp90) cc_final: 0.6834 (mtm110) REVERT: E 457 GLU cc_start: 0.7462 (mm-30) cc_final: 0.6739 (mm-30) REVERT: E 461 GLN cc_start: 0.8147 (tm-30) cc_final: 0.6951 (tm-30) REVERT: E 466 GLN cc_start: 0.8163 (tt0) cc_final: 0.7500 (pm20) REVERT: E 508 SER cc_start: 0.8513 (p) cc_final: 0.8257 (t) REVERT: E 523 LYS cc_start: 0.8146 (mttt) cc_final: 0.7277 (mttp) REVERT: E 528 VAL cc_start: 0.7708 (t) cc_final: 0.7335 (m) REVERT: G 16 THR cc_start: 0.8127 (p) cc_final: 0.7826 (t) REVERT: G 67 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7068 (mm-30) REVERT: G 69 ASP cc_start: 0.7759 (t0) cc_final: 0.7419 (t0) REVERT: G 78 MET cc_start: 0.7341 (tpp) cc_final: 0.6892 (mpp) REVERT: G 80 GLU cc_start: 0.7113 (mm-30) cc_final: 0.6641 (mm-30) REVERT: G 86 ASP cc_start: 0.8007 (t0) cc_final: 0.7721 (t0) REVERT: G 110 TYR cc_start: 0.8276 (m-10) cc_final: 0.7547 (m-10) REVERT: G 115 ASN cc_start: 0.8171 (t0) cc_final: 0.7840 (t0) REVERT: G 116 ILE cc_start: 0.8373 (mt) cc_final: 0.8114 (tt) REVERT: G 137 LYS cc_start: 0.7935 (ttpp) cc_final: 0.7697 (ttpp) REVERT: G 151 MET cc_start: 0.8271 (tpp) cc_final: 0.7910 (mmt) REVERT: G 152 LYS cc_start: 0.8156 (mttt) cc_final: 0.7583 (mttt) REVERT: G 156 GLN cc_start: 0.8044 (pp30) cc_final: 0.7508 (mt0) REVERT: G 162 LYS cc_start: 0.7917 (mmmt) cc_final: 0.7677 (mmmt) REVERT: G 171 MET cc_start: 0.7688 (mmp) cc_final: 0.7317 (mmp) REVERT: G 173 GLU cc_start: 0.7581 (tp30) cc_final: 0.6212 (tp30) REVERT: G 177 ASP cc_start: 0.7567 (m-30) cc_final: 0.5549 (m-30) REVERT: G 183 ARG cc_start: 0.7804 (tmt170) cc_final: 0.7552 (tmm-80) REVERT: G 184 LYS cc_start: 0.7272 (ttmm) cc_final: 0.7026 (ttmm) REVERT: G 226 ASN cc_start: 0.7594 (t0) cc_final: 0.7386 (t0) REVERT: G 234 MET cc_start: 0.8001 (mmt) cc_final: 0.7326 (mmm) REVERT: G 239 GLU cc_start: 0.7222 (tt0) cc_final: 0.6935 (tm-30) REVERT: G 241 PRO cc_start: 0.8793 (Cg_endo) cc_final: 0.8448 (Cg_exo) REVERT: G 243 VAL cc_start: 0.8531 (t) cc_final: 0.8224 (m) REVERT: G 253 LYS cc_start: 0.7457 (OUTLIER) cc_final: 0.6710 (mptp) REVERT: G 260 ASN cc_start: 0.8211 (t0) cc_final: 0.7788 (t0) REVERT: G 279 GLN cc_start: 0.7569 (mm110) cc_final: 0.6621 (mm110) REVERT: G 309 LEU cc_start: 0.8010 (mt) cc_final: 0.7501 (mm) REVERT: G 311 LYS cc_start: 0.8726 (mmmm) cc_final: 0.8344 (mmmm) REVERT: G 335 THR cc_start: 0.8233 (p) cc_final: 0.7773 (p) REVERT: G 347 ASP cc_start: 0.7788 (t0) cc_final: 0.7559 (t0) REVERT: G 440 MET cc_start: 0.7544 (mmm) cc_final: 0.7244 (tpp) REVERT: G 451 GLU cc_start: 0.7789 (tp30) cc_final: 0.7308 (tp30) REVERT: G 464 ARG cc_start: 0.7902 (mtm180) cc_final: 0.7554 (mtp85) REVERT: G 480 GLU cc_start: 0.7908 (mp0) cc_final: 0.7601 (mp0) REVERT: G 503 GLN cc_start: 0.7553 (tm-30) cc_final: 0.6489 (tm-30) REVERT: G 526 ARG cc_start: 0.7815 (ptt180) cc_final: 0.7406 (ptt180) REVERT: G 552 VAL cc_start: 0.8662 (t) cc_final: 0.8350 (m) REVERT: G 578 CYS cc_start: 0.7711 (m) cc_final: 0.7316 (m) REVERT: H 18 ASP cc_start: 0.7946 (t0) cc_final: 0.7552 (t0) REVERT: H 63 SER cc_start: 0.8182 (t) cc_final: 0.7293 (m) REVERT: H 71 LYS cc_start: 0.7796 (tppp) cc_final: 0.7507 (ttmm) REVERT: H 72 LEU cc_start: 0.8678 (mm) cc_final: 0.8189 (mm) REVERT: H 74 ASP cc_start: 0.6703 (t0) cc_final: 0.5938 (t0) REVERT: H 122 SER cc_start: 0.8204 (m) cc_final: 0.7704 (p) REVERT: H 178 PHE cc_start: 0.8330 (m-80) cc_final: 0.7805 (m-80) REVERT: H 181 MET cc_start: 0.7727 (ppp) cc_final: 0.6687 (ppp) REVERT: H 203 LYS cc_start: 0.8375 (mmtp) cc_final: 0.7937 (mmtm) REVERT: H 216 ASN cc_start: 0.7818 (t0) cc_final: 0.7546 (t0) REVERT: H 224 PHE cc_start: 0.5878 (t80) cc_final: 0.5657 (t80) REVERT: H 229 PHE cc_start: 0.8250 (t80) cc_final: 0.8037 (t80) REVERT: H 240 LYS cc_start: 0.8316 (mtpt) cc_final: 0.7824 (mtpp) REVERT: H 265 GLU cc_start: 0.7998 (tt0) cc_final: 0.7774 (tt0) REVERT: H 280 GLU cc_start: 0.7689 (tp30) cc_final: 0.6949 (tp30) REVERT: H 284 GLN cc_start: 0.7949 (mt0) cc_final: 0.7296 (mt0) REVERT: H 323 MET cc_start: 0.8104 (mmm) cc_final: 0.7852 (mmp) REVERT: H 326 VAL cc_start: 0.8256 (t) cc_final: 0.7900 (p) REVERT: H 356 GLN cc_start: 0.7625 (tp40) cc_final: 0.7035 (tp40) REVERT: H 360 GLU cc_start: 0.7343 (mt-10) cc_final: 0.6735 (mp0) REVERT: H 370 GLN cc_start: 0.7764 (pp30) cc_final: 0.7495 (pp30) REVERT: H 372 LYS cc_start: 0.8477 (mmmt) cc_final: 0.8086 (mmmm) REVERT: H 391 ARG cc_start: 0.8015 (mtt90) cc_final: 0.7129 (mtt90) REVERT: H 419 GLU cc_start: 0.6847 (mm-30) cc_final: 0.6505 (mm-30) REVERT: H 421 SER cc_start: 0.8721 (m) cc_final: 0.8171 (t) REVERT: H 422 LYS cc_start: 0.7120 (tttt) cc_final: 0.6448 (ttmt) REVERT: H 429 LYS cc_start: 0.8545 (ttpt) cc_final: 0.8114 (ttpt) REVERT: H 452 GLN cc_start: 0.7797 (tp-100) cc_final: 0.6940 (tp-100) REVERT: H 453 LEU cc_start: 0.8664 (tp) cc_final: 0.8381 (mt) REVERT: H 455 GLU cc_start: 0.7536 (mt-10) cc_final: 0.7295 (mt-10) REVERT: H 463 GLU cc_start: 0.7300 (tt0) cc_final: 0.6916 (tt0) REVERT: H 467 LYS cc_start: 0.8348 (mmmm) cc_final: 0.7869 (mtpp) REVERT: H 482 VAL cc_start: 0.8733 (t) cc_final: 0.8431 (m) REVERT: H 487 ASN cc_start: 0.7932 (t0) cc_final: 0.7598 (m-40) REVERT: H 522 GLU cc_start: 0.7293 (tp30) cc_final: 0.6978 (tp30) REVERT: Q 18 TYR cc_start: 0.8447 (m-10) cc_final: 0.8123 (m-80) REVERT: Q 44 THR cc_start: 0.8075 (p) cc_final: 0.7824 (m) REVERT: Q 76 ASP cc_start: 0.7125 (m-30) cc_final: 0.6749 (m-30) REVERT: Q 77 ILE cc_start: 0.8547 (mm) cc_final: 0.8343 (mt) REVERT: Q 90 GLU cc_start: 0.7238 (tp30) cc_final: 0.6959 (tp30) REVERT: Q 140 LYS cc_start: 0.8029 (ttmm) cc_final: 0.7753 (ttmm) REVERT: Q 141 GLU cc_start: 0.7404 (mm-30) cc_final: 0.7064 (mm-30) REVERT: Q 144 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7307 (mm-30) REVERT: Q 169 SER cc_start: 0.8475 (m) cc_final: 0.8181 (p) REVERT: Q 180 GLU cc_start: 0.8086 (mm-30) cc_final: 0.7720 (mm-30) REVERT: Q 224 LYS cc_start: 0.8809 (mmtt) cc_final: 0.8245 (mmtt) REVERT: Q 254 LEU cc_start: 0.7815 (mt) cc_final: 0.7557 (mm) REVERT: Q 274 LEU cc_start: 0.8702 (OUTLIER) cc_final: 0.8402 (mm) REVERT: Q 278 LYS cc_start: 0.8480 (mttt) cc_final: 0.8187 (mttt) REVERT: Q 287 MET cc_start: 0.7239 (mmm) cc_final: 0.6983 (mmm) REVERT: Q 288 MET cc_start: 0.7904 (mmt) cc_final: 0.7556 (mmp) REVERT: Q 289 LYS cc_start: 0.8412 (OUTLIER) cc_final: 0.7743 (tttt) REVERT: Q 293 ASP cc_start: 0.7574 (m-30) cc_final: 0.7045 (m-30) REVERT: Q 325 SER cc_start: 0.6997 (OUTLIER) cc_final: 0.6454 (t) REVERT: Q 330 ARG cc_start: 0.7719 (mtp180) cc_final: 0.7462 (ttm170) REVERT: Q 333 CYS cc_start: 0.7894 (m) cc_final: 0.7470 (p) REVERT: Q 373 GLN cc_start: 0.7826 (mm110) cc_final: 0.7608 (mm-40) REVERT: Q 387 ARG cc_start: 0.8355 (mmm-85) cc_final: 0.8152 (mmm-85) REVERT: Q 396 ASP cc_start: 0.6920 (t0) cc_final: 0.6457 (t0) REVERT: Q 429 GLU cc_start: 0.7975 (tp30) cc_final: 0.7280 (tp30) REVERT: Q 436 LYS cc_start: 0.7979 (mtpt) cc_final: 0.7620 (mtpt) REVERT: Q 465 GLU cc_start: 0.7326 (tm-30) cc_final: 0.6660 (tm-30) REVERT: Q 470 ASP cc_start: 0.6972 (t0) cc_final: 0.6159 (t0) REVERT: Q 473 GLU cc_start: 0.7426 (pm20) cc_final: 0.6641 (pm20) REVERT: Q 477 ASN cc_start: 0.8411 (t0) cc_final: 0.8128 (t0) REVERT: Q 496 TYR cc_start: 0.8306 (m-10) cc_final: 0.7814 (m-80) REVERT: Q 518 TYR cc_start: 0.8343 (m-80) cc_final: 0.7338 (m-80) REVERT: T 3 GLU cc_start: 0.7201 (pp20) cc_final: 0.6615 (pp20) REVERT: T 21 TRP cc_start: 0.8150 (m100) cc_final: 0.7633 (m100) REVERT: T 33 ASN cc_start: 0.7673 (m110) cc_final: 0.7320 (m110) REVERT: T 62 ARG cc_start: 0.8498 (ptp90) cc_final: 0.7610 (ptm160) REVERT: T 99 ASN cc_start: 0.8247 (t160) cc_final: 0.7928 (t160) REVERT: T 101 TRP cc_start: 0.8114 (t60) cc_final: 0.7475 (t60) REVERT: T 111 GLU cc_start: 0.7268 (mm-30) cc_final: 0.6960 (mm-30) REVERT: T 134 GLN cc_start: 0.6949 (mt0) cc_final: 0.6397 (mt0) REVERT: T 152 ILE cc_start: 0.8269 (mt) cc_final: 0.7967 (mm) REVERT: T 156 ARG cc_start: 0.8094 (tpp80) cc_final: 0.7830 (tpp-160) REVERT: T 161 ASP cc_start: 0.5950 (p0) cc_final: 0.5603 (p0) REVERT: T 162 ARG cc_start: 0.7266 (mmp80) cc_final: 0.6584 (mmp80) REVERT: T 208 TYR cc_start: 0.7846 (OUTLIER) cc_final: 0.7470 (t80) REVERT: T 241 ARG cc_start: 0.6920 (mtm110) cc_final: 0.6626 (mtm180) REVERT: T 253 LEU cc_start: 0.8555 (mt) cc_final: 0.8252 (mt) REVERT: T 257 LEU cc_start: 0.8348 (mt) cc_final: 0.8067 (mm) REVERT: T 288 GLU cc_start: 0.7714 (tp30) cc_final: 0.7262 (tp30) REVERT: T 307 ASN cc_start: 0.7715 (m-40) cc_final: 0.7449 (m-40) REVERT: T 316 PHE cc_start: 0.7702 (m-10) cc_final: 0.7460 (m-80) REVERT: T 327 GLU cc_start: 0.7444 (mt-10) cc_final: 0.6962 (mt-10) REVERT: T 376 GLU cc_start: 0.7351 (mm-30) cc_final: 0.7042 (mm-30) REVERT: T 384 GLN cc_start: 0.8009 (mm-40) cc_final: 0.7679 (mm-40) REVERT: T 403 MET cc_start: 0.7382 (ppp) cc_final: 0.7115 (ppp) REVERT: T 404 ASP cc_start: 0.7568 (m-30) cc_final: 0.7080 (m-30) REVERT: T 405 GLU cc_start: 0.7117 (tp30) cc_final: 0.6755 (tp30) REVERT: T 412 GLU cc_start: 0.7594 (tt0) cc_final: 0.7302 (tt0) REVERT: Z 14 ARG cc_start: 0.8051 (ptp-170) cc_final: 0.7674 (mtm180) REVERT: Z 31 SER cc_start: 0.8364 (t) cc_final: 0.8006 (p) REVERT: Z 64 THR cc_start: 0.8023 (p) cc_final: 0.7533 (t) REVERT: Z 85 GLU cc_start: 0.7542 (tt0) cc_final: 0.7114 (tt0) REVERT: Z 128 GLU cc_start: 0.7230 (mm-30) cc_final: 0.6677 (mm-30) REVERT: Z 131 LYS cc_start: 0.7828 (mttt) cc_final: 0.7461 (mmmm) REVERT: Z 155 ARG cc_start: 0.7688 (mtp85) cc_final: 0.7209 (ttm-80) REVERT: Z 174 VAL cc_start: 0.8142 (t) cc_final: 0.7927 (m) REVERT: Z 176 ASP cc_start: 0.7981 (m-30) cc_final: 0.7509 (m-30) REVERT: Z 205 LYS cc_start: 0.8653 (mppt) cc_final: 0.8342 (mtmm) REVERT: Z 206 ASP cc_start: 0.7869 (m-30) cc_final: 0.7563 (m-30) REVERT: Z 261 LYS cc_start: 0.8025 (tttt) cc_final: 0.7740 (ttmt) REVERT: Z 275 LYS cc_start: 0.7913 (mmmm) cc_final: 0.7659 (tppp) REVERT: Z 298 GLN cc_start: 0.7352 (tt0) cc_final: 0.6967 (tt0) REVERT: Z 302 ASP cc_start: 0.7257 (t70) cc_final: 0.6935 (t70) REVERT: Z 325 MET cc_start: 0.7391 (mmp) cc_final: 0.6984 (mmp) REVERT: Z 335 GLU cc_start: 0.7087 (mt-10) cc_final: 0.6876 (mt-10) REVERT: Z 341 GLU cc_start: 0.7451 (mp0) cc_final: 0.6989 (mp0) REVERT: Z 374 LYS cc_start: 0.8106 (mmtt) cc_final: 0.7902 (mmtt) REVERT: Z 392 LYS cc_start: 0.8294 (OUTLIER) cc_final: 0.8040 (tptp) REVERT: Z 441 LYS cc_start: 0.8621 (mmtt) cc_final: 0.8243 (mmmt) REVERT: Z 445 GLU cc_start: 0.7171 (tp30) cc_final: 0.6911 (tp30) REVERT: Z 449 GLU cc_start: 0.7537 (tt0) cc_final: 0.7170 (tt0) REVERT: Z 465 ASP cc_start: 0.7894 (t0) cc_final: 0.7432 (t70) REVERT: Z 468 ASP cc_start: 0.7904 (m-30) cc_final: 0.7664 (m-30) REVERT: Z 476 GLU cc_start: 0.7582 (tp30) cc_final: 0.7283 (tp30) REVERT: Z 492 ASP cc_start: 0.7776 (t0) cc_final: 0.7345 (p0) REVERT: Z 495 ILE cc_start: 0.8410 (pt) cc_final: 0.8202 (pt) REVERT: Z 497 ASP cc_start: 0.7901 (t0) cc_final: 0.7618 (t0) REVERT: Z 511 ARG cc_start: 0.7785 (ptm160) cc_final: 0.7474 (ptp-110) REVERT: a 40 VAL cc_start: 0.7834 (OUTLIER) cc_final: 0.7580 (t) REVERT: a 52 MET cc_start: 0.7630 (ptp) cc_final: 0.7429 (ptp) REVERT: a 89 GLN cc_start: 0.7890 (tm-30) cc_final: 0.7147 (tm-30) REVERT: a 93 GLU cc_start: 0.6272 (OUTLIER) cc_final: 0.5833 (mp0) REVERT: a 107 GLU cc_start: 0.7405 (tp30) cc_final: 0.6918 (tp30) REVERT: a 164 MET cc_start: 0.7819 (mmm) cc_final: 0.7593 (tpp) REVERT: a 188 LYS cc_start: 0.8361 (ptmt) cc_final: 0.8156 (ptmt) REVERT: a 252 GLN cc_start: 0.8475 (OUTLIER) cc_final: 0.7666 (pt0) REVERT: a 269 GLN cc_start: 0.7694 (mp10) cc_final: 0.7283 (mp10) REVERT: a 283 GLU cc_start: 0.7412 (mt-10) cc_final: 0.7048 (mt-10) REVERT: a 286 LYS cc_start: 0.7769 (mmmm) cc_final: 0.7406 (mmtm) REVERT: a 298 THR cc_start: 0.8246 (m) cc_final: 0.7818 (t) REVERT: a 309 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7216 (mm-30) REVERT: a 324 GLU cc_start: 0.7889 (mt-10) cc_final: 0.7487 (mt-10) REVERT: a 351 GLU cc_start: 0.7235 (tt0) cc_final: 0.6858 (tt0) REVERT: a 352 SER cc_start: 0.8779 (m) cc_final: 0.8393 (p) REVERT: a 360 GLU cc_start: 0.7313 (tt0) cc_final: 0.6868 (tt0) REVERT: a 372 ILE cc_start: 0.8974 (mt) cc_final: 0.8705 (mm) REVERT: a 379 LYS cc_start: 0.8052 (OUTLIER) cc_final: 0.7751 (ttmm) REVERT: a 396 ASP cc_start: 0.7057 (m-30) cc_final: 0.6549 (m-30) REVERT: a 397 GLU cc_start: 0.7150 (tp30) cc_final: 0.6206 (tp30) REVERT: a 399 GLU cc_start: 0.7284 (tt0) cc_final: 0.7041 (tt0) REVERT: a 410 LYS cc_start: 0.8392 (ttpt) cc_final: 0.8085 (ttpp) REVERT: a 418 VAL cc_start: 0.8734 (m) cc_final: 0.8401 (p) REVERT: a 444 GLU cc_start: 0.7535 (mt-10) cc_final: 0.7305 (mt-10) REVERT: a 472 GLU cc_start: 0.7597 (mt-10) cc_final: 0.7057 (mt-10) REVERT: a 476 LYS cc_start: 0.7622 (mtmt) cc_final: 0.7287 (mmmm) REVERT: a 499 ASN cc_start: 0.7165 (OUTLIER) cc_final: 0.6792 (p0) REVERT: a 511 ASP cc_start: 0.7580 (t0) cc_final: 0.7014 (t0) REVERT: a 517 VAL cc_start: 0.8825 (OUTLIER) cc_final: 0.8579 (m) REVERT: a 522 ILE cc_start: 0.7998 (tt) cc_final: 0.7759 (mm) REVERT: a 532 LEU cc_start: 0.8389 (tt) cc_final: 0.8122 (tt) REVERT: a 540 ARG cc_start: 0.7682 (mmm-85) cc_final: 0.7026 (mtp85) REVERT: a 546 THR cc_start: 0.8074 (t) cc_final: 0.7782 (p) REVERT: b 5 ILE cc_start: 0.8681 (tp) cc_final: 0.8333 (tp) REVERT: b 81 SER cc_start: 0.8206 (OUTLIER) cc_final: 0.7678 (p) REVERT: b 85 ASP cc_start: 0.7868 (t0) cc_final: 0.7590 (t0) REVERT: b 87 GLU cc_start: 0.7430 (tp30) cc_final: 0.7102 (tp30) REVERT: b 101 GLU cc_start: 0.7562 (mm-30) cc_final: 0.7140 (mm-30) REVERT: b 105 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7301 (mt-10) REVERT: b 114 LYS cc_start: 0.8528 (tppt) cc_final: 0.8133 (mtpp) REVERT: b 145 ASP cc_start: 0.8135 (OUTLIER) cc_final: 0.7626 (p0) REVERT: b 152 ASP cc_start: 0.7450 (m-30) cc_final: 0.7075 (m-30) REVERT: b 158 LYS cc_start: 0.8445 (mttp) cc_final: 0.8007 (mttt) REVERT: b 171 ASP cc_start: 0.7809 (m-30) cc_final: 0.7365 (m-30) REVERT: b 175 GLU cc_start: 0.7265 (OUTLIER) cc_final: 0.6644 (tp30) REVERT: b 191 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7014 (mt-10) REVERT: b 205 ASP cc_start: 0.7843 (m-30) cc_final: 0.7198 (m-30) REVERT: b 210 GLU cc_start: 0.6820 (tm-30) cc_final: 0.5904 (tm-30) REVERT: b 213 ILE cc_start: 0.8723 (tt) cc_final: 0.8512 (pt) REVERT: b 225 ARG cc_start: 0.6674 (ttt180) cc_final: 0.6378 (ptm-80) REVERT: b 242 LYS cc_start: 0.7900 (mtpt) cc_final: 0.7560 (mtpt) REVERT: b 249 LYS cc_start: 0.7562 (mmmt) cc_final: 0.7235 (mmmt) REVERT: b 251 LYS cc_start: 0.7804 (mmmt) cc_final: 0.7544 (mmtm) REVERT: b 257 LYS cc_start: 0.7884 (pttp) cc_final: 0.7597 (ptpt) REVERT: b 270 LYS cc_start: 0.8388 (tptp) cc_final: 0.7957 (ttmm) REVERT: b 275 LYS cc_start: 0.8552 (ttmt) cc_final: 0.8236 (ttmm) REVERT: b 282 ASN cc_start: 0.7677 (m-40) cc_final: 0.7420 (m110) REVERT: b 289 LEU cc_start: 0.7841 (tp) cc_final: 0.7384 (tp) REVERT: b 293 TYR cc_start: 0.8526 (t80) cc_final: 0.8052 (t80) REVERT: b 295 GLU cc_start: 0.7577 (tp30) cc_final: 0.7258 (tp30) REVERT: b 312 GLU cc_start: 0.7831 (pt0) cc_final: 0.7561 (pt0) REVERT: b 315 GLU cc_start: 0.7180 (tp30) cc_final: 0.6669 (tp30) REVERT: b 324 GLU cc_start: 0.6805 (pm20) cc_final: 0.6124 (pm20) REVERT: b 333 SER cc_start: 0.8518 (m) cc_final: 0.8234 (t) REVERT: b 375 GLN cc_start: 0.6778 (mm-40) cc_final: 0.6535 (mm-40) REVERT: b 393 GLN cc_start: 0.8332 (mm110) cc_final: 0.7907 (mp10) REVERT: b 416 ASP cc_start: 0.8421 (t0) cc_final: 0.8095 (t0) REVERT: b 433 PHE cc_start: 0.8237 (t80) cc_final: 0.7813 (t80) REVERT: b 439 GLN cc_start: 0.7889 (mm110) cc_final: 0.7650 (tp40) REVERT: b 451 ASP cc_start: 0.7605 (t0) cc_final: 0.7377 (t0) REVERT: b 454 GLU cc_start: 0.7663 (OUTLIER) cc_final: 0.7252 (mm-30) REVERT: b 458 LYS cc_start: 0.7801 (mttt) cc_final: 0.7538 (mtpp) REVERT: b 460 ARG cc_start: 0.7815 (ttt180) cc_final: 0.7511 (ttt180) REVERT: b 473 ASP cc_start: 0.7401 (t0) cc_final: 0.6949 (t70) REVERT: b 476 ASN cc_start: 0.7960 (t0) cc_final: 0.7554 (t0) REVERT: b 495 ARG cc_start: 0.8097 (ttt90) cc_final: 0.7408 (ttm170) REVERT: d 15 GLU cc_start: 0.6943 (pt0) cc_final: 0.6658 (pt0) REVERT: d 22 LYS cc_start: 0.7948 (mmmm) cc_final: 0.7624 (mmtt) REVERT: d 44 MET cc_start: 0.8240 (mmm) cc_final: 0.7631 (mmm) REVERT: d 45 ASP cc_start: 0.6468 (t0) cc_final: 0.6089 (t0) REVERT: d 54 GLU cc_start: 0.7407 (tt0) cc_final: 0.7179 (tt0) REVERT: d 55 ILE cc_start: 0.8447 (tp) cc_final: 0.8217 (mt) REVERT: d 58 SER cc_start: 0.7424 (t) cc_final: 0.7086 (p) REVERT: d 66 LYS cc_start: 0.8280 (mtpt) cc_final: 0.7916 (mtmm) REVERT: d 141 LYS cc_start: 0.8050 (mttt) cc_final: 0.7849 (mttt) REVERT: d 176 ASP cc_start: 0.7653 (m-30) cc_final: 0.7198 (m-30) REVERT: d 198 LYS cc_start: 0.8345 (mtmm) cc_final: 0.8138 (mtpp) REVERT: d 199 LYS cc_start: 0.8331 (mmtt) cc_final: 0.7977 (mmtt) REVERT: d 206 ASP cc_start: 0.7751 (m-30) cc_final: 0.7462 (m-30) REVERT: d 210 ILE cc_start: 0.8354 (mm) cc_final: 0.8001 (mt) REVERT: d 234 ILE cc_start: 0.8317 (mp) cc_final: 0.7875 (mm) REVERT: d 262 LYS cc_start: 0.7440 (mttt) cc_final: 0.6400 (mttt) REVERT: d 279 LYS cc_start: 0.8188 (tptt) cc_final: 0.7817 (tppt) REVERT: d 295 ASP cc_start: 0.7061 (t0) cc_final: 0.6859 (t70) REVERT: d 319 GLU cc_start: 0.7679 (mt-10) cc_final: 0.7464 (mp0) REVERT: d 331 LYS cc_start: 0.8129 (mmmt) cc_final: 0.7748 (mmmm) REVERT: d 333 ILE cc_start: 0.8242 (mm) cc_final: 0.7825 (mm) REVERT: d 336 ILE cc_start: 0.8784 (OUTLIER) cc_final: 0.8380 (tp) REVERT: d 337 GLU cc_start: 0.7721 (mm-30) cc_final: 0.7139 (mm-30) REVERT: d 387 ILE cc_start: 0.8602 (mt) cc_final: 0.8157 (tp) REVERT: d 389 GLU cc_start: 0.7134 (tp30) cc_final: 0.6287 (tp30) REVERT: d 427 LYS cc_start: 0.8806 (tttt) cc_final: 0.8059 (mmmm) REVERT: d 461 ASN cc_start: 0.8162 (t0) cc_final: 0.7128 (t0) REVERT: d 465 VAL cc_start: 0.7972 (t) cc_final: 0.7651 (m) REVERT: d 467 THR cc_start: 0.7689 (m) cc_final: 0.7135 (p) REVERT: d 468 GLU cc_start: 0.7394 (mt-10) cc_final: 0.7018 (mt-10) REVERT: d 472 LYS cc_start: 0.7927 (mtpt) cc_final: 0.7586 (mtpp) REVERT: e 25 MET cc_start: 0.5336 (ptt) cc_final: 0.4798 (ptp) REVERT: e 34 ASP cc_start: 0.6531 (t0) cc_final: 0.6214 (t0) REVERT: e 39 LYS cc_start: 0.8091 (mttt) cc_final: 0.7654 (mttt) REVERT: e 40 ARG cc_start: 0.8209 (OUTLIER) cc_final: 0.7776 (ttt-90) REVERT: e 42 HIS cc_start: 0.7934 (OUTLIER) cc_final: 0.6904 (p-80) REVERT: e 64 SER cc_start: 0.8805 (m) cc_final: 0.8297 (t) REVERT: e 82 THR cc_start: 0.8501 (t) cc_final: 0.8099 (p) REVERT: e 83 ILE cc_start: 0.8258 (tt) cc_final: 0.7796 (mt) REVERT: e 95 GLU cc_start: 0.7324 (mt-10) cc_final: 0.7006 (mt-10) REVERT: e 96 LEU cc_start: 0.8637 (mp) cc_final: 0.8352 (mt) REVERT: e 114 GLU cc_start: 0.7489 (tp30) cc_final: 0.7273 (tt0) REVERT: e 151 ASP cc_start: 0.7615 (t0) cc_final: 0.7217 (t0) REVERT: e 173 ASP cc_start: 0.7522 (t0) cc_final: 0.7170 (t0) REVERT: e 179 PHE cc_start: 0.8095 (OUTLIER) cc_final: 0.7171 (t80) REVERT: e 185 LYS cc_start: 0.8118 (mttt) cc_final: 0.7680 (mmmm) REVERT: e 206 GLU cc_start: 0.7421 (mm-30) cc_final: 0.7080 (mm-30) REVERT: e 229 ARG cc_start: 0.7857 (ttm-80) cc_final: 0.7611 (tpp80) REVERT: e 235 SER cc_start: 0.8692 (m) cc_final: 0.8410 (p) REVERT: e 243 VAL cc_start: 0.8364 (t) cc_final: 0.8007 (p) REVERT: e 247 LYS cc_start: 0.8778 (OUTLIER) cc_final: 0.8413 (mtmm) REVERT: e 248 ASP cc_start: 0.7221 (p0) cc_final: 0.6968 (p0) REVERT: e 268 LYS cc_start: 0.8387 (mmtt) cc_final: 0.7931 (mmtt) REVERT: e 280 LYS cc_start: 0.8138 (ptmm) cc_final: 0.7744 (pttt) REVERT: e 284 LYS cc_start: 0.8616 (ptmm) cc_final: 0.8218 (ttmt) REVERT: e 294 GLU cc_start: 0.7731 (tt0) cc_final: 0.7502 (tt0) REVERT: e 295 TYR cc_start: 0.8692 (t80) cc_final: 0.8328 (t80) REVERT: e 297 LYS cc_start: 0.8332 (ttmm) cc_final: 0.7780 (ttmm) REVERT: e 300 THR cc_start: 0.8167 (m) cc_final: 0.7919 (p) REVERT: e 314 LYS cc_start: 0.7957 (mmtp) cc_final: 0.7725 (tppp) REVERT: e 319 ASP cc_start: 0.8176 (t70) cc_final: 0.7847 (t0) REVERT: e 345 TRP cc_start: 0.8776 (m100) cc_final: 0.8356 (m100) REVERT: e 352 GLU cc_start: 0.7254 (tp30) cc_final: 0.6930 (tp30) REVERT: e 376 THR cc_start: 0.7906 (t) cc_final: 0.7568 (p) REVERT: e 389 LYS cc_start: 0.8466 (ptpp) cc_final: 0.8182 (ptpp) REVERT: e 390 ASP cc_start: 0.7892 (p0) cc_final: 0.7610 (p0) REVERT: e 396 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6373 (mt-10) REVERT: e 413 LYS cc_start: 0.7501 (tttm) cc_final: 0.7217 (tttm) REVERT: e 420 GLU cc_start: 0.7124 (mt-10) cc_final: 0.6851 (mt-10) REVERT: e 435 LYS cc_start: 0.8467 (ptmt) cc_final: 0.8180 (ptmm) REVERT: e 457 GLU cc_start: 0.7744 (mm-30) cc_final: 0.6828 (mm-30) REVERT: e 460 LYS cc_start: 0.8590 (mtpt) cc_final: 0.8301 (mtpt) REVERT: e 467 TYR cc_start: 0.8393 (m-80) cc_final: 0.7713 (m-80) REVERT: e 470 ARG cc_start: 0.7876 (tpp80) cc_final: 0.7345 (mtp85) REVERT: e 490 ASP cc_start: 0.7521 (t0) cc_final: 0.7111 (t0) REVERT: e 509 ASN cc_start: 0.8099 (p0) cc_final: 0.7593 (p0) REVERT: e 523 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.8010 (tppt) REVERT: e 534 LYS cc_start: 0.8300 (tppp) cc_final: 0.7891 (mmmm) REVERT: e 551 ILE cc_start: 0.7983 (mp) cc_final: 0.7689 (mt) REVERT: e 557 SER cc_start: 0.8359 (t) cc_final: 0.7722 (p) REVERT: g 29 LYS cc_start: 0.7786 (tptm) cc_final: 0.6890 (tptm) REVERT: g 47 MET cc_start: 0.8170 (OUTLIER) cc_final: 0.7955 (ttm) REVERT: g 66 ARG cc_start: 0.8149 (tmm-80) cc_final: 0.7923 (ttp80) REVERT: g 72 HIS cc_start: 0.8214 (t-90) cc_final: 0.7925 (t70) REVERT: g 85 GLN cc_start: 0.7898 (tp40) cc_final: 0.7628 (tp40) REVERT: g 102 GLU cc_start: 0.7375 (tp30) cc_final: 0.6246 (tp30) REVERT: g 127 LYS cc_start: 0.8364 (mmtp) cc_final: 0.7913 (mmtp) REVERT: g 131 ASP cc_start: 0.7198 (m-30) cc_final: 0.6134 (m-30) REVERT: g 133 LEU cc_start: 0.7974 (mt) cc_final: 0.7746 (mt) REVERT: g 134 GLU cc_start: 0.7864 (tp30) cc_final: 0.7607 (tp30) REVERT: g 173 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7365 (mt-10) REVERT: g 207 GLU cc_start: 0.7198 (tp30) cc_final: 0.6654 (tp30) REVERT: g 220 LEU cc_start: 0.8288 (OUTLIER) cc_final: 0.7883 (pp) REVERT: g 221 LYS cc_start: 0.8341 (mtmm) cc_final: 0.7845 (mtmm) REVERT: g 250 LEU cc_start: 0.8255 (mm) cc_final: 0.8043 (mt) REVERT: g 264 GLU cc_start: 0.7757 (tt0) cc_final: 0.7465 (tt0) REVERT: g 270 ASN cc_start: 0.8272 (m-40) cc_final: 0.7781 (t0) REVERT: g 278 GLU cc_start: 0.7313 (tt0) cc_final: 0.6977 (tt0) REVERT: g 281 GLN cc_start: 0.7732 (mm-40) cc_final: 0.7364 (mm-40) REVERT: g 285 GLU cc_start: 0.7407 (mm-30) cc_final: 0.7197 (mm-30) REVERT: g 330 ARG cc_start: 0.7874 (mmt180) cc_final: 0.7284 (mmt180) REVERT: g 451 GLU cc_start: 0.7083 (tp30) cc_final: 0.6162 (tp30) REVERT: g 462 VAL cc_start: 0.8450 (OUTLIER) cc_final: 0.8173 (p) REVERT: g 486 LYS cc_start: 0.8192 (tptm) cc_final: 0.7816 (tppp) REVERT: g 490 LYS cc_start: 0.7961 (ttmm) cc_final: 0.7530 (mtpp) REVERT: g 492 LYS cc_start: 0.8666 (mmmt) cc_final: 0.8399 (mmmt) REVERT: g 499 GLN cc_start: 0.8023 (pp30) cc_final: 0.7543 (pp30) REVERT: g 503 GLN cc_start: 0.7204 (tp-100) cc_final: 0.6989 (tp-100) REVERT: g 507 ASP cc_start: 0.6993 (m-30) cc_final: 0.6418 (m-30) REVERT: g 534 LYS cc_start: 0.7806 (tppp) cc_final: 0.7245 (mmmm) REVERT: g 537 GLN cc_start: 0.7613 (mm-40) cc_final: 0.7333 (mm-40) REVERT: g 550 LYS cc_start: 0.8275 (mmtm) cc_final: 0.7831 (mmtm) REVERT: g 578 CYS cc_start: 0.7838 (m) cc_final: 0.7482 (m) REVERT: g 584 ASP cc_start: 0.7142 (p0) cc_final: 0.6470 (p0) REVERT: h 62 ILE cc_start: 0.8210 (OUTLIER) cc_final: 0.7935 (mt) REVERT: h 127 LYS cc_start: 0.8476 (tttm) cc_final: 0.8006 (ttmt) REVERT: h 155 ARG cc_start: 0.7736 (ttt90) cc_final: 0.7383 (tpt170) REVERT: h 159 GLU cc_start: 0.7326 (tt0) cc_final: 0.7081 (tt0) REVERT: h 197 LYS cc_start: 0.8422 (mtpt) cc_final: 0.8067 (mtpt) REVERT: h 222 LYS cc_start: 0.8357 (tttp) cc_final: 0.7915 (tmtt) REVERT: h 238 ASN cc_start: 0.8193 (m-40) cc_final: 0.7911 (m-40) REVERT: h 272 ASP cc_start: 0.7670 (m-30) cc_final: 0.7283 (m-30) REVERT: h 274 GLU cc_start: 0.7544 (mm-30) cc_final: 0.6912 (mm-30) REVERT: h 287 GLU cc_start: 0.7749 (mt-10) cc_final: 0.7496 (mt-10) REVERT: h 311 ASN cc_start: 0.8113 (p0) cc_final: 0.7738 (p0) REVERT: h 322 ASP cc_start: 0.7560 (m-30) cc_final: 0.7252 (m-30) REVERT: h 342 LYS cc_start: 0.7200 (tppp) cc_final: 0.6885 (tppp) REVERT: h 353 GLU cc_start: 0.6582 (tt0) cc_final: 0.6278 (tt0) REVERT: h 372 LYS cc_start: 0.8467 (mmtp) cc_final: 0.8024 (mmmm) REVERT: h 392 SER cc_start: 0.8125 (m) cc_final: 0.7671 (t) REVERT: h 444 LYS cc_start: 0.8365 (tppp) cc_final: 0.8070 (mtpp) REVERT: h 451 ARG cc_start: 0.7961 (ttm-80) cc_final: 0.7544 (ttm-80) REVERT: h 501 LEU cc_start: 0.8266 (tp) cc_final: 0.7982 (tp) REVERT: p 77 GLU cc_start: 0.7385 (mm-30) cc_final: 0.7039 (mm-30) REVERT: p 106 GLU cc_start: 0.7375 (mt-10) cc_final: 0.6975 (mt-10) REVERT: p 109 LYS cc_start: 0.7803 (mmtt) cc_final: 0.7507 (mmpt) REVERT: p 147 LYS cc_start: 0.7574 (mmtt) cc_final: 0.7201 (mmtt) REVERT: p 169 PHE cc_start: 0.8290 (m-80) cc_final: 0.7123 (m-80) REVERT: p 170 VAL cc_start: 0.7712 (t) cc_final: 0.7192 (p) REVERT: p 179 GLU cc_start: 0.7789 (pt0) cc_final: 0.7525 (pt0) REVERT: p 196 GLU cc_start: 0.6952 (OUTLIER) cc_final: 0.6645 (tt0) REVERT: p 213 LYS cc_start: 0.8482 (mttt) cc_final: 0.8047 (mttt) REVERT: p 214 MET cc_start: 0.7619 (tpt) cc_final: 0.6706 (tpt) REVERT: p 215 GLU cc_start: 0.7941 (tt0) cc_final: 0.7719 (tm-30) REVERT: p 218 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7433 (mt-10) REVERT: q 14 PHE cc_start: 0.8419 (OUTLIER) cc_final: 0.7973 (m-80) REVERT: q 92 GLN cc_start: 0.7784 (tt0) cc_final: 0.7417 (tt0) REVERT: q 93 LYS cc_start: 0.8654 (OUTLIER) cc_final: 0.8157 (tptp) REVERT: q 139 LEU cc_start: 0.8074 (mt) cc_final: 0.7826 (mm) REVERT: q 158 GLU cc_start: 0.7746 (tp30) cc_final: 0.7207 (tp30) REVERT: q 162 MET cc_start: 0.7519 (ttp) cc_final: 0.7240 (ttt) REVERT: q 180 GLU cc_start: 0.7595 (OUTLIER) cc_final: 0.7222 (mp0) REVERT: q 213 MET cc_start: 0.6879 (tpp) cc_final: 0.6576 (tpp) REVERT: q 224 LYS cc_start: 0.8322 (mttt) cc_final: 0.7938 (mtmt) REVERT: q 254 LEU cc_start: 0.8393 (mp) cc_final: 0.8063 (mp) REVERT: q 271 GLN cc_start: 0.8594 (tp40) cc_final: 0.8270 (tp40) REVERT: q 273 MET cc_start: 0.7843 (tpp) cc_final: 0.7383 (ttm) REVERT: q 278 LYS cc_start: 0.8187 (mmmm) cc_final: 0.7840 (mttm) REVERT: q 283 GLN cc_start: 0.7777 (tp40) cc_final: 0.7492 (tp40) REVERT: q 307 GLU cc_start: 0.6000 (tp30) cc_final: 0.5637 (tp30) REVERT: q 315 ARG cc_start: 0.7920 (tpp80) cc_final: 0.7626 (mmt90) REVERT: q 343 ARG cc_start: 0.7587 (mtm-85) cc_final: 0.7296 (mtm-85) REVERT: q 356 GLU cc_start: 0.6902 (tp30) cc_final: 0.6351 (tp30) REVERT: q 403 ASP cc_start: 0.6968 (m-30) cc_final: 0.6656 (m-30) REVERT: q 409 LYS cc_start: 0.8220 (tttp) cc_final: 0.7975 (tttp) REVERT: q 427 GLU cc_start: 0.6918 (mp0) cc_final: 0.6529 (mp0) REVERT: q 429 GLU cc_start: 0.7266 (mm-30) cc_final: 0.6994 (mm-30) REVERT: q 446 GLN cc_start: 0.8293 (tm-30) cc_final: 0.7739 (tm-30) REVERT: q 478 LEU cc_start: 0.8761 (mt) cc_final: 0.8494 (tt) REVERT: q 500 ASP cc_start: 0.7993 (t0) cc_final: 0.7595 (t0) REVERT: q 525 LYS cc_start: 0.8353 (mttt) cc_final: 0.8123 (mttm) REVERT: q 533 GLU cc_start: 0.7291 (mt-10) cc_final: 0.7084 (tt0) REVERT: q 543 GLN cc_start: 0.8490 (tt0) cc_final: 0.8254 (mt0) REVERT: z 9 LYS cc_start: 0.8292 (mtpt) cc_final: 0.8055 (mttp) REVERT: z 14 ARG cc_start: 0.7661 (ptp90) cc_final: 0.7099 (ptm160) REVERT: z 15 ARG cc_start: 0.7585 (mtt90) cc_final: 0.7229 (ptp90) REVERT: z 60 LYS cc_start: 0.7032 (tptp) cc_final: 0.6503 (tptp) REVERT: z 100 GLU cc_start: 0.7572 (tp30) cc_final: 0.7104 (tp30) REVERT: z 107 ARG cc_start: 0.7809 (ttp-170) cc_final: 0.7563 (tmm-80) REVERT: z 111 GLU cc_start: 0.7220 (mm-30) cc_final: 0.6935 (mm-30) REVERT: z 113 VAL cc_start: 0.8591 (t) cc_final: 0.8147 (p) REVERT: z 128 GLU cc_start: 0.7515 (tp30) cc_final: 0.7177 (tp30) REVERT: z 131 LYS cc_start: 0.8419 (mmmt) cc_final: 0.8066 (mmmm) REVERT: z 151 LEU cc_start: 0.7883 (mt) cc_final: 0.7443 (mt) REVERT: z 193 MET cc_start: 0.7568 (mmm) cc_final: 0.7311 (mmp) REVERT: z 195 GLU cc_start: 0.6811 (tt0) cc_final: 0.6510 (tt0) REVERT: z 197 MET cc_start: 0.7496 (mmp) cc_final: 0.6996 (mmp) REVERT: z 211 LYS cc_start: 0.8324 (mmmm) cc_final: 0.8122 (mmmm) REVERT: z 220 ARG cc_start: 0.7778 (mmm-85) cc_final: 0.7423 (mmp80) REVERT: z 221 HIS cc_start: 0.6970 (t-90) cc_final: 0.6763 (t-90) REVERT: z 227 ARG cc_start: 0.7843 (mmm-85) cc_final: 0.7523 (mtp-110) REVERT: z 230 ASN cc_start: 0.7886 (m-40) cc_final: 0.7509 (m-40) REVERT: z 241 GLU cc_start: 0.7539 (tt0) cc_final: 0.7197 (tt0) REVERT: z 244 LYS cc_start: 0.8650 (pttt) cc_final: 0.8335 (pttt) REVERT: z 245 THR cc_start: 0.7720 (m) cc_final: 0.6950 (p) REVERT: z 253 TYR cc_start: 0.8656 (p90) cc_final: 0.7831 (p90) REVERT: z 273 LYS cc_start: 0.8209 (pttp) cc_final: 0.7489 (mtmm) REVERT: z 275 LYS cc_start: 0.7573 (mtpp) cc_final: 0.7048 (ttpp) REVERT: z 279 ASP cc_start: 0.7562 (m-30) cc_final: 0.7051 (m-30) REVERT: z 283 GLU cc_start: 0.7546 (tp30) cc_final: 0.7058 (tp30) REVERT: z 307 ASP cc_start: 0.7788 (m-30) cc_final: 0.6950 (m-30) REVERT: z 311 LYS cc_start: 0.7285 (mttt) cc_final: 0.7023 (mttt) REVERT: z 321 LYS cc_start: 0.8124 (mptt) cc_final: 0.7555 (mtpp) REVERT: z 322 ARG cc_start: 0.7798 (tpt170) cc_final: 0.7478 (tpt170) REVERT: z 326 GLU cc_start: 0.7652 (tt0) cc_final: 0.7357 (tt0) REVERT: z 330 LEU cc_start: 0.8375 (mt) cc_final: 0.8132 (mt) REVERT: z 337 GLN cc_start: 0.7636 (mm-40) cc_final: 0.7155 (mm110) REVERT: z 347 ILE cc_start: 0.8706 (pt) cc_final: 0.8400 (pt) REVERT: z 357 GLU cc_start: 0.7292 (mt-10) cc_final: 0.6799 (mt-10) REVERT: z 369 GLU cc_start: 0.7458 (mm-30) cc_final: 0.6834 (mm-30) REVERT: z 393 ASP cc_start: 0.7836 (t0) cc_final: 0.7375 (t0) REVERT: z 396 ARG cc_start: 0.7401 (mtp-110) cc_final: 0.7033 (mtp-110) REVERT: z 400 ARG cc_start: 0.7809 (mmm160) cc_final: 0.7418 (mpt90) REVERT: z 408 ASP cc_start: 0.7542 (p0) cc_final: 0.7233 (p0) REVERT: z 424 ARG cc_start: 0.7406 (OUTLIER) cc_final: 0.6763 (mtp-110) REVERT: z 426 LEU cc_start: 0.8113 (mt) cc_final: 0.7834 (mm) REVERT: z 441 LYS cc_start: 0.8048 (mttp) cc_final: 0.7526 (mptt) REVERT: z 442 THR cc_start: 0.8140 (m) cc_final: 0.7718 (t) REVERT: z 445 GLU cc_start: 0.7263 (tt0) cc_final: 0.6962 (tt0) REVERT: z 460 LYS cc_start: 0.8278 (mttt) cc_final: 0.7872 (ttpp) REVERT: z 475 ASP cc_start: 0.7126 (m-30) cc_final: 0.6754 (m-30) REVERT: z 479 ASP cc_start: 0.7670 (m-30) cc_final: 0.7405 (m-30) REVERT: z 497 ASP cc_start: 0.7065 (t0) cc_final: 0.6831 (m-30) REVERT: z 500 ASP cc_start: 0.7038 (t0) cc_final: 0.6798 (t0) REVERT: z 535 ARG cc_start: 0.8602 (OUTLIER) cc_final: 0.8252 (ttp80) outliers start: 357 outliers final: 233 residues processed: 2979 average time/residue: 0.7218 time to fit residues: 3522.5197 Evaluate side-chains 3004 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 2726 time to evaluate : 6.247 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 200 VAL Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 258 MET Chi-restraints excluded: chain A residue 287 LYS Chi-restraints excluded: chain A residue 303 ASP Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 414 GLU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 456 LEU Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 495 ARG Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 119 THR Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 154 ILE Chi-restraints excluded: chain B residue 181 ILE Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 307 GLU Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 351 GLN Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 381 GLU Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 413 LYS Chi-restraints excluded: chain B residue 422 ILE Chi-restraints excluded: chain B residue 437 LEU Chi-restraints excluded: chain B residue 463 ILE Chi-restraints excluded: chain D residue 39 LEU Chi-restraints excluded: chain D residue 45 ASP Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 94 THR Chi-restraints excluded: chain D residue 111 LEU Chi-restraints excluded: chain D residue 120 ILE Chi-restraints excluded: chain D residue 131 SER Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 199 LYS Chi-restraints excluded: chain D residue 211 ASP Chi-restraints excluded: chain D residue 233 LYS Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 247 ASP Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 249 GLU Chi-restraints excluded: chain D residue 264 LEU Chi-restraints excluded: chain D residue 277 LYS Chi-restraints excluded: chain D residue 326 LYS Chi-restraints excluded: chain D residue 360 ILE Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 244 ILE Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 271 ILE Chi-restraints excluded: chain E residue 353 HIS Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 404 VAL Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 430 VAL Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 495 LEU Chi-restraints excluded: chain E residue 505 GLU Chi-restraints excluded: chain E residue 527 VAL Chi-restraints excluded: chain E residue 544 LEU Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 107 CYS Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 153 LYS Chi-restraints excluded: chain G residue 199 ASP Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 253 LYS Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 276 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 341 GLU Chi-restraints excluded: chain G residue 489 GLU Chi-restraints excluded: chain G residue 502 TYR Chi-restraints excluded: chain G residue 581 LEU Chi-restraints excluded: chain H residue 14 LYS Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain H residue 142 GLU Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 277 LEU Chi-restraints excluded: chain H residue 355 MET Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 488 ILE Chi-restraints excluded: chain Q residue 28 ILE Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 58 HIS Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 117 LEU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 216 SER Chi-restraints excluded: chain Q residue 274 LEU Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 289 LYS Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 325 SER Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain T residue 73 ILE Chi-restraints excluded: chain T residue 113 VAL Chi-restraints excluded: chain T residue 147 MET Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 198 GLU Chi-restraints excluded: chain T residue 208 TYR Chi-restraints excluded: chain T residue 224 ASP Chi-restraints excluded: chain T residue 251 ARG Chi-restraints excluded: chain T residue 256 ASN Chi-restraints excluded: chain T residue 298 ASN Chi-restraints excluded: chain T residue 329 GLU Chi-restraints excluded: chain T residue 415 MET Chi-restraints excluded: chain Z residue 5 LEU Chi-restraints excluded: chain Z residue 9 LYS Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 113 VAL Chi-restraints excluded: chain Z residue 166 LEU Chi-restraints excluded: chain Z residue 299 LYS Chi-restraints excluded: chain Z residue 388 LEU Chi-restraints excluded: chain Z residue 392 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 462 SER Chi-restraints excluded: chain Z residue 503 ILE Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 47 VAL Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 69 ILE Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 142 GLU Chi-restraints excluded: chain a residue 211 LYS Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 258 MET Chi-restraints excluded: chain a residue 287 LYS Chi-restraints excluded: chain a residue 296 VAL Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 499 ASN Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 528 LEU Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 148 MET Chi-restraints excluded: chain b residue 175 GLU Chi-restraints excluded: chain b residue 196 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 392 SER Chi-restraints excluded: chain b residue 454 GLU Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 93 THR Chi-restraints excluded: chain d residue 160 SER Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 264 LEU Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 292 ILE Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 342 ASP Chi-restraints excluded: chain d residue 349 LEU Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain e residue 40 ARG Chi-restraints excluded: chain e residue 42 HIS Chi-restraints excluded: chain e residue 78 ASP Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 212 MET Chi-restraints excluded: chain e residue 227 GLN Chi-restraints excluded: chain e residue 236 ASP Chi-restraints excluded: chain e residue 247 LYS Chi-restraints excluded: chain e residue 259 LEU Chi-restraints excluded: chain e residue 269 LEU Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 392 MET Chi-restraints excluded: chain e residue 404 VAL Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 440 VAL Chi-restraints excluded: chain e residue 495 LEU Chi-restraints excluded: chain e residue 523 LYS Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 55 LEU Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 67 GLU Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 148 ASP Chi-restraints excluded: chain g residue 201 LYS Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 251 GLU Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 320 VAL Chi-restraints excluded: chain g residue 462 VAL Chi-restraints excluded: chain g residue 467 MET Chi-restraints excluded: chain g residue 505 VAL Chi-restraints excluded: chain g residue 527 LEU Chi-restraints excluded: chain g residue 586 ILE Chi-restraints excluded: chain h residue 23 LYS Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 60 THR Chi-restraints excluded: chain h residue 62 ILE Chi-restraints excluded: chain h residue 118 GLU Chi-restraints excluded: chain h residue 161 CYS Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 261 VAL Chi-restraints excluded: chain h residue 264 VAL Chi-restraints excluded: chain h residue 385 VAL Chi-restraints excluded: chain h residue 429 LYS Chi-restraints excluded: chain h residue 522 GLU Chi-restraints excluded: chain p residue 196 GLU 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 62 ILE Chi-restraints excluded: chain q residue 65 THR Chi-restraints excluded: chain q residue 93 LYS Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 122 LEU Chi-restraints excluded: chain q residue 136 LYS Chi-restraints excluded: chain q residue 180 GLU Chi-restraints excluded: chain q residue 256 ILE Chi-restraints excluded: chain q residue 291 ILE Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 326 LYS Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 378 ILE Chi-restraints excluded: chain q residue 418 LYS Chi-restraints excluded: chain q residue 475 LEU Chi-restraints excluded: chain q residue 477 ASN Chi-restraints excluded: chain q residue 499 VAL Chi-restraints excluded: chain q residue 512 ILE Chi-restraints excluded: chain z residue 33 LEU Chi-restraints excluded: chain z residue 45 MET Chi-restraints excluded: chain z residue 54 LYS Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 199 MET Chi-restraints excluded: chain z residue 306 LEU Chi-restraints excluded: chain z residue 328 LEU Chi-restraints excluded: chain z residue 424 ARG Chi-restraints excluded: chain z residue 430 ASN Chi-restraints excluded: chain z residue 468 ASP Chi-restraints excluded: chain z residue 535 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 903 random chunks: chunk 538 optimal weight: 3.9990 chunk 347 optimal weight: 6.9990 chunk 519 optimal weight: 5.9990 chunk 262 optimal weight: 0.0670 chunk 171 optimal weight: 8.9990 chunk 168 optimal weight: 3.9990 chunk 553 optimal weight: 0.9990 chunk 592 optimal weight: 2.9990 chunk 430 optimal weight: 6.9990 chunk 81 optimal weight: 6.9990 chunk 684 optimal weight: 0.6980 overall best weight: 1.7524 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 209 HIS A 363 GLN B 172 HIS D 112 ASN ** D 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 384 ASN D 395 HIS D 496 HIS ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 353 HIS E 537 GLN G 21 GLN G 24 ASN G 535 HIS ** G 567 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 505 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 58 HIS ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 131 GLN ** T 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 298 ASN ** Z 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 526 ASN ** b 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 420 GLN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 125 GLN ** d 289 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 436 GLN d 499 GLN e 142 HIS ** e 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 353 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 21 GLN ** g 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 356 GLN ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7309 moved from start: 0.6923 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 71141 Z= 0.256 Angle : 0.676 14.076 96039 Z= 0.331 Chirality : 0.045 0.275 11394 Planarity : 0.004 0.072 12309 Dihedral : 6.771 139.676 9840 Min Nonbonded Distance : 1.786 Molprobity Statistics. All-atom Clashscore : 13.23 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.56 % Favored : 95.40 % Rotamer: Outliers : 4.69 % Allowed : 26.05 % Favored : 69.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.02 % Twisted Proline : 0.39 % 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: 9049 helix: 0.87 (0.08), residues: 4419 sheet: -0.76 (0.16), residues: 1106 loop : -1.20 (0.10), residues: 3524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP g 269 HIS 0.033 0.001 HIS E 353 PHE 0.039 0.002 PHE d 169 TYR 0.034 0.002 TYR q 437 ARG 0.015 0.001 ARG h 160 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3157 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 362 poor density : 2795 time to evaluate : 6.260 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 3 GLN cc_start: 0.8493 (pt0) cc_final: 0.8115 (pt0) REVERT: A 50 ASP cc_start: 0.7268 (p0) cc_final: 0.6969 (p0) REVERT: A 56 ASP cc_start: 0.6663 (t0) cc_final: 0.6019 (t0) REVERT: A 60 PHE cc_start: 0.8717 (p90) cc_final: 0.8442 (p90) REVERT: A 81 LYS cc_start: 0.8262 (mmtp) cc_final: 0.7669 (mttp) REVERT: A 85 GLU cc_start: 0.7652 (mt-10) cc_final: 0.7382 (mt-10) REVERT: A 92 ARG cc_start: 0.8579 (OUTLIER) cc_final: 0.8353 (ttp80) REVERT: A 98 THR cc_start: 0.8412 (m) cc_final: 0.7743 (p) REVERT: A 107 GLU cc_start: 0.7508 (tp30) cc_final: 0.6842 (tp30) REVERT: A 130 ARG cc_start: 0.7831 (mtt-85) cc_final: 0.7336 (mtp85) REVERT: A 179 MET cc_start: 0.7541 (ptm) cc_final: 0.7174 (ptm) REVERT: A 182 ASP cc_start: 0.7648 (m-30) cc_final: 0.7184 (m-30) REVERT: A 211 LYS cc_start: 0.8277 (mtmt) cc_final: 0.8036 (mtmm) REVERT: A 225 ASN cc_start: 0.8644 (t0) cc_final: 0.8352 (t0) REVERT: A 253 LYS cc_start: 0.8280 (mtpt) cc_final: 0.7637 (ttmm) REVERT: A 271 GLU cc_start: 0.7366 (tt0) cc_final: 0.6914 (tt0) REVERT: A 283 GLU cc_start: 0.7411 (mt-10) cc_final: 0.7121 (mt-10) REVERT: A 287 LYS cc_start: 0.8203 (OUTLIER) cc_final: 0.7967 (mtpt) REVERT: A 288 ILE cc_start: 0.8588 (tt) cc_final: 0.8375 (mt) REVERT: A 303 ASP cc_start: 0.7322 (OUTLIER) cc_final: 0.7039 (p0) REVERT: A 312 GLU cc_start: 0.7519 (mt-10) cc_final: 0.7086 (mt-10) REVERT: A 314 LYS cc_start: 0.8674 (mttt) cc_final: 0.8343 (mmmm) REVERT: A 325 ASP cc_start: 0.7656 (p0) cc_final: 0.7235 (p0) REVERT: A 331 ARG cc_start: 0.8258 (mtp85) cc_final: 0.7789 (ttt-90) REVERT: A 357 LEU cc_start: 0.7912 (mt) cc_final: 0.7634 (mp) REVERT: A 365 LYS cc_start: 0.8204 (tppt) cc_final: 0.7881 (tppt) REVERT: A 379 LYS cc_start: 0.8401 (tptm) cc_final: 0.7947 (mmmm) REVERT: A 391 ASN cc_start: 0.7633 (p0) cc_final: 0.7277 (p0) REVERT: A 396 ASP cc_start: 0.7690 (m-30) cc_final: 0.7348 (t0) REVERT: A 397 GLU cc_start: 0.7434 (tm-30) cc_final: 0.6916 (tm-30) REVERT: A 399 GLU cc_start: 0.7468 (tt0) cc_final: 0.7113 (tt0) REVERT: A 401 SER cc_start: 0.8448 (p) cc_final: 0.8119 (p) REVERT: A 450 GLU cc_start: 0.7921 (mm-30) cc_final: 0.7467 (mm-30) REVERT: A 456 LEU cc_start: 0.8492 (OUTLIER) cc_final: 0.8214 (mm) REVERT: A 457 ILE cc_start: 0.7496 (tp) cc_final: 0.7292 (tp) REVERT: A 476 LYS cc_start: 0.8403 (mttt) cc_final: 0.8032 (mmmm) REVERT: A 491 ASP cc_start: 0.7503 (t0) cc_final: 0.7157 (t0) REVERT: A 529 LYS cc_start: 0.7722 (mttt) cc_final: 0.6346 (mtmm) REVERT: A 533 GLU cc_start: 0.7397 (mm-30) cc_final: 0.6839 (mm-30) REVERT: A 542 ASP cc_start: 0.7887 (t0) cc_final: 0.7109 (t0) REVERT: A 544 MET cc_start: 0.7075 (tpp) cc_final: 0.6254 (tpp) REVERT: B 13 GLU cc_start: 0.6792 (mt-10) cc_final: 0.6348 (mp0) REVERT: B 19 ARG cc_start: 0.8419 (ttm110) cc_final: 0.8174 (ttm-80) REVERT: B 84 GLN cc_start: 0.8656 (tp40) cc_final: 0.8307 (tp-100) REVERT: B 86 ASP cc_start: 0.7188 (m-30) cc_final: 0.6716 (m-30) REVERT: B 101 GLU cc_start: 0.7700 (tp30) cc_final: 0.7301 (tp30) REVERT: B 104 ARG cc_start: 0.8132 (ttm-80) cc_final: 0.7780 (ttm110) REVERT: B 105 GLU cc_start: 0.7766 (tp30) cc_final: 0.7297 (tp30) REVERT: B 108 LYS cc_start: 0.7936 (ptpp) cc_final: 0.7719 (mtmm) REVERT: B 109 LEU cc_start: 0.8392 (mm) cc_final: 0.8150 (mp) REVERT: B 111 ASP cc_start: 0.7703 (t0) cc_final: 0.7437 (t0) REVERT: B 112 GLN cc_start: 0.7680 (tm-30) cc_final: 0.7419 (tm-30) REVERT: B 151 GLU cc_start: 0.7573 (tt0) cc_final: 0.7266 (tt0) REVERT: B 154 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.8162 (mm) REVERT: B 249 LYS cc_start: 0.8253 (mmmt) cc_final: 0.7771 (tppp) REVERT: B 254 SER cc_start: 0.8238 (t) cc_final: 0.7942 (p) REVERT: B 263 LYS cc_start: 0.8556 (tppp) cc_final: 0.8262 (tppp) REVERT: B 270 LYS cc_start: 0.8332 (tttm) cc_final: 0.8041 (ttmm) REVERT: B 315 GLU cc_start: 0.7334 (tp30) cc_final: 0.6953 (tp30) REVERT: B 321 THR cc_start: 0.8906 (OUTLIER) cc_final: 0.8512 (p) REVERT: B 344 GLU cc_start: 0.6982 (tt0) cc_final: 0.6622 (tt0) REVERT: B 351 GLN cc_start: 0.7281 (OUTLIER) cc_final: 0.6980 (mp10) REVERT: B 355 LYS cc_start: 0.8278 (tttp) cc_final: 0.7917 (ttmm) REVERT: B 386 ASP cc_start: 0.6837 (m-30) cc_final: 0.6595 (m-30) REVERT: B 408 GLU cc_start: 0.7786 (mp0) cc_final: 0.7250 (tp30) REVERT: B 418 GLU cc_start: 0.7222 (mm-30) cc_final: 0.6807 (mm-30) REVERT: B 473 ASP cc_start: 0.7882 (t0) cc_final: 0.7599 (t0) REVERT: B 512 ASP cc_start: 0.7431 (p0) cc_final: 0.7199 (p0) REVERT: B 513 ASN cc_start: 0.8431 (t0) cc_final: 0.8062 (t0) REVERT: B 518 ARG cc_start: 0.7624 (mtp85) cc_final: 0.7276 (mtp85) REVERT: D 13 ASN cc_start: 0.8087 (t0) cc_final: 0.7356 (t0) REVERT: D 15 GLU cc_start: 0.7374 (mt-10) cc_final: 0.7011 (mm-30) REVERT: D 26 ILE cc_start: 0.8363 (mm) cc_final: 0.8096 (mt) REVERT: D 39 LEU cc_start: 0.8321 (OUTLIER) cc_final: 0.7872 (tt) REVERT: D 44 MET cc_start: 0.7590 (mmm) cc_final: 0.7018 (mmm) REVERT: D 47 MET cc_start: 0.7122 (ttp) cc_final: 0.6426 (ttp) REVERT: D 52 ARG cc_start: 0.7952 (mpp80) cc_final: 0.7623 (mtm-85) REVERT: D 57 ILE cc_start: 0.8742 (OUTLIER) cc_final: 0.8454 (pt) REVERT: D 71 LEU cc_start: 0.8352 (mt) cc_final: 0.8098 (mt) REVERT: D 80 GLU cc_start: 0.7046 (mt-10) cc_final: 0.6719 (mp0) REVERT: D 86 ASP cc_start: 0.7691 (t70) cc_final: 0.7491 (t70) REVERT: D 122 ASP cc_start: 0.7588 (m-30) cc_final: 0.7253 (t0) REVERT: D 130 ARG cc_start: 0.8163 (tpt90) cc_final: 0.7927 (tpt170) REVERT: D 137 GLU cc_start: 0.7519 (mt-10) cc_final: 0.7162 (mt-10) REVERT: D 148 GLU cc_start: 0.6673 (mt-10) cc_final: 0.6466 (mt-10) REVERT: D 150 LEU cc_start: 0.8377 (mt) cc_final: 0.8078 (mm) REVERT: D 231 LYS cc_start: 0.8445 (pttm) cc_final: 0.8062 (ptmm) REVERT: D 238 GLN cc_start: 0.8335 (tt0) cc_final: 0.7958 (tt0) REVERT: D 262 LYS cc_start: 0.7926 (mttt) cc_final: 0.7557 (mmtm) REVERT: D 265 LYS cc_start: 0.8400 (mttt) cc_final: 0.7695 (tppt) REVERT: D 268 ARG cc_start: 0.7584 (ttp-170) cc_final: 0.6935 (ttp-170) REVERT: D 279 LYS cc_start: 0.8588 (mmmt) cc_final: 0.7952 (tppp) REVERT: D 290 LYS cc_start: 0.7900 (mttp) cc_final: 0.7566 (mtpp) REVERT: D 317 GLU cc_start: 0.7441 (tm-30) cc_final: 0.6141 (tm-30) REVERT: D 318 ARG cc_start: 0.8100 (ttt180) cc_final: 0.7862 (ttt-90) REVERT: D 319 GLU cc_start: 0.7619 (mm-30) cc_final: 0.6827 (mm-30) REVERT: D 320 GLU cc_start: 0.7359 (mt-10) cc_final: 0.6727 (mt-10) REVERT: D 321 ILE cc_start: 0.8602 (tt) cc_final: 0.8215 (mm) REVERT: D 322 GLU cc_start: 0.8104 (tt0) cc_final: 0.7737 (tp30) REVERT: D 331 LYS cc_start: 0.8226 (mttt) cc_final: 0.7743 (mtpp) REVERT: D 348 ASP cc_start: 0.6808 (m-30) cc_final: 0.6323 (m-30) REVERT: D 350 VAL cc_start: 0.8699 (t) cc_final: 0.8329 (p) REVERT: D 389 GLU cc_start: 0.7239 (tp30) cc_final: 0.6672 (tp30) REVERT: D 401 ILE cc_start: 0.8036 (mm) cc_final: 0.7788 (mt) REVERT: D 418 GLU cc_start: 0.7197 (mp0) cc_final: 0.6782 (mp0) REVERT: D 420 GLU cc_start: 0.7503 (tp30) cc_final: 0.7022 (tp30) REVERT: D 427 LYS cc_start: 0.8600 (tttt) cc_final: 0.8023 (ttpp) REVERT: D 441 GLN cc_start: 0.7829 (tp40) cc_final: 0.7304 (tp40) REVERT: D 456 GLU cc_start: 0.7560 (tp30) cc_final: 0.6736 (tp30) REVERT: D 472 LYS cc_start: 0.8219 (mmtt) cc_final: 0.7836 (mmmm) REVERT: D 477 GLU cc_start: 0.7112 (mm-30) cc_final: 0.6617 (mm-30) REVERT: D 480 ASP cc_start: 0.7256 (OUTLIER) cc_final: 0.6934 (m-30) REVERT: D 485 ARG cc_start: 0.6914 (ptt-90) cc_final: 0.6568 (ttp-110) REVERT: D 497 ILE cc_start: 0.8031 (mt) cc_final: 0.7713 (mm) REVERT: D 513 GLU cc_start: 0.7620 (mt-10) cc_final: 0.7278 (mt-10) REVERT: E 39 LYS cc_start: 0.8072 (mttm) cc_final: 0.7641 (ptpp) REVERT: E 83 ILE cc_start: 0.8615 (mt) cc_final: 0.8203 (pt) REVERT: E 95 GLU cc_start: 0.7105 (tt0) cc_final: 0.6709 (tt0) REVERT: E 142 HIS cc_start: 0.8103 (t70) cc_final: 0.7650 (t70) REVERT: E 151 ASP cc_start: 0.6858 (m-30) cc_final: 0.6251 (m-30) REVERT: E 152 GLU cc_start: 0.7498 (mm-30) cc_final: 0.7010 (mm-30) REVERT: E 160 LYS cc_start: 0.7844 (ttpp) cc_final: 0.7466 (ttpp) REVERT: E 199 ARG cc_start: 0.7185 (ttt180) cc_final: 0.6977 (ttt180) REVERT: E 206 GLU cc_start: 0.7210 (mm-30) cc_final: 0.6988 (mm-30) REVERT: E 243 VAL cc_start: 0.8398 (OUTLIER) cc_final: 0.7957 (p) REVERT: E 248 ASP cc_start: 0.7199 (p0) cc_final: 0.6877 (p0) REVERT: E 284 LYS cc_start: 0.8161 (ptmt) cc_final: 0.7893 (ptmm) REVERT: E 286 LYS cc_start: 0.7832 (mtmt) cc_final: 0.7331 (mtmm) REVERT: E 295 TYR cc_start: 0.8544 (t80) cc_final: 0.7821 (t80) REVERT: E 307 LYS cc_start: 0.7947 (ttmm) cc_final: 0.7151 (mmmm) REVERT: E 308 GLU cc_start: 0.7908 (tt0) cc_final: 0.7467 (tt0) REVERT: E 311 ASP cc_start: 0.7385 (m-30) cc_final: 0.6632 (m-30) REVERT: E 328 ASP cc_start: 0.7770 (t70) cc_final: 0.7425 (t70) REVERT: E 330 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7064 (mt-10) REVERT: E 350 GLU cc_start: 0.7871 (mm-30) cc_final: 0.7554 (mm-30) REVERT: E 352 GLU cc_start: 0.7157 (tt0) cc_final: 0.6837 (tt0) REVERT: E 365 ARG cc_start: 0.7536 (ptt180) cc_final: 0.7085 (ptm-80) REVERT: E 402 LYS cc_start: 0.8410 (mtmt) cc_final: 0.8121 (mtmt) REVERT: E 420 GLU cc_start: 0.6920 (mt-10) cc_final: 0.6587 (mt-10) REVERT: E 421 ARG cc_start: 0.7326 (ptp90) cc_final: 0.6770 (mtm110) REVERT: E 457 GLU cc_start: 0.7448 (mm-30) cc_final: 0.6803 (mm-30) REVERT: E 461 GLN cc_start: 0.8205 (tm-30) cc_final: 0.7022 (tm-30) REVERT: E 466 GLN cc_start: 0.8155 (tt0) cc_final: 0.7432 (pm20) REVERT: E 470 ARG cc_start: 0.8060 (tpp80) cc_final: 0.7612 (mmt90) REVERT: E 523 LYS cc_start: 0.8183 (mttt) cc_final: 0.7323 (mttp) REVERT: E 528 VAL cc_start: 0.7812 (t) cc_final: 0.7502 (m) REVERT: E 534 LYS cc_start: 0.8267 (mmpt) cc_final: 0.8033 (mmpt) REVERT: G 16 THR cc_start: 0.8160 (p) cc_final: 0.7343 (t) REVERT: G 67 GLU cc_start: 0.7598 (mm-30) cc_final: 0.7048 (mm-30) REVERT: G 69 ASP cc_start: 0.7777 (t0) cc_final: 0.7467 (t0) REVERT: G 78 MET cc_start: 0.7576 (tpp) cc_final: 0.7158 (mpp) REVERT: G 80 GLU cc_start: 0.7168 (mm-30) cc_final: 0.6701 (mm-30) REVERT: G 86 ASP cc_start: 0.8049 (t0) cc_final: 0.7513 (t0) REVERT: G 110 TYR cc_start: 0.8307 (m-10) cc_final: 0.7606 (m-10) REVERT: G 115 ASN cc_start: 0.8230 (t0) cc_final: 0.7827 (t0) REVERT: G 116 ILE cc_start: 0.8408 (mt) cc_final: 0.8130 (tt) REVERT: G 137 LYS cc_start: 0.8011 (ttpp) cc_final: 0.7697 (ttpp) REVERT: G 141 LYS cc_start: 0.8169 (ptmm) cc_final: 0.7873 (pttm) REVERT: G 152 LYS cc_start: 0.8227 (mttt) cc_final: 0.7717 (mttt) REVERT: G 156 GLN cc_start: 0.8079 (pp30) cc_final: 0.7534 (mt0) REVERT: G 162 LYS cc_start: 0.7934 (mmmt) cc_final: 0.7685 (mmmt) REVERT: G 171 MET cc_start: 0.7716 (mmp) cc_final: 0.7323 (mmp) REVERT: G 173 GLU cc_start: 0.7602 (tp30) cc_final: 0.6240 (tp30) REVERT: G 177 ASP cc_start: 0.7600 (m-30) cc_final: 0.5604 (m-30) REVERT: G 183 ARG cc_start: 0.7867 (tmt170) cc_final: 0.7596 (tmm-80) REVERT: G 184 LYS cc_start: 0.7405 (ttmm) cc_final: 0.7141 (ttmm) REVERT: G 234 MET cc_start: 0.7968 (mmt) cc_final: 0.7383 (mmt) REVERT: G 241 PRO cc_start: 0.8870 (Cg_endo) cc_final: 0.8597 (Cg_exo) REVERT: G 243 VAL cc_start: 0.8564 (t) cc_final: 0.8278 (m) REVERT: G 251 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.7280 (pt0) REVERT: G 253 LYS cc_start: 0.7462 (OUTLIER) cc_final: 0.6865 (mptp) REVERT: G 260 ASN cc_start: 0.8249 (t0) cc_final: 0.7841 (t0) REVERT: G 264 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7656 (mt-10) REVERT: G 265 LYS cc_start: 0.8963 (mppt) cc_final: 0.8351 (mppt) REVERT: G 279 GLN cc_start: 0.7580 (mm110) cc_final: 0.6668 (mm-40) REVERT: G 282 LEU cc_start: 0.7514 (OUTLIER) cc_final: 0.7307 (tp) REVERT: G 309 LEU cc_start: 0.8044 (mt) cc_final: 0.7535 (mm) REVERT: G 311 LYS cc_start: 0.8717 (mmmm) cc_final: 0.8330 (mmmm) REVERT: G 440 MET cc_start: 0.7564 (OUTLIER) cc_final: 0.7224 (tpp) REVERT: G 451 GLU cc_start: 0.7817 (tp30) cc_final: 0.7143 (tp30) REVERT: G 454 ARG cc_start: 0.7832 (mtm110) cc_final: 0.7433 (mtm110) REVERT: G 464 ARG cc_start: 0.7968 (mtm180) cc_final: 0.7593 (mtp85) REVERT: G 480 GLU cc_start: 0.7909 (mp0) cc_final: 0.7601 (mp0) REVERT: G 503 GLN cc_start: 0.7568 (tm-30) cc_final: 0.6452 (tm-30) REVERT: G 526 ARG cc_start: 0.7829 (ptt180) cc_final: 0.7429 (ptt180) REVERT: G 552 VAL cc_start: 0.8630 (t) cc_final: 0.8306 (m) REVERT: G 561 GLU cc_start: 0.7064 (mt-10) cc_final: 0.6480 (mt-10) REVERT: G 563 GLU cc_start: 0.6926 (tm-30) cc_final: 0.6686 (tm-30) REVERT: G 578 CYS cc_start: 0.7737 (m) cc_final: 0.7289 (m) REVERT: H 18 ASP cc_start: 0.7997 (t0) cc_final: 0.7701 (t0) REVERT: H 21 GLN cc_start: 0.7055 (mt0) cc_final: 0.6813 (mt0) REVERT: H 63 SER cc_start: 0.8246 (t) cc_final: 0.7765 (m) REVERT: H 71 LYS cc_start: 0.7894 (tppp) cc_final: 0.7603 (ttmm) REVERT: H 72 LEU cc_start: 0.8706 (mm) cc_final: 0.8243 (mm) REVERT: H 74 ASP cc_start: 0.6776 (t0) cc_final: 0.6106 (t0) REVERT: H 111 GLU cc_start: 0.7615 (OUTLIER) cc_final: 0.6490 (mp0) REVERT: H 122 SER cc_start: 0.8238 (m) cc_final: 0.7729 (p) REVERT: H 138 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.7250 (tt0) REVERT: H 169 LYS cc_start: 0.8224 (mttp) cc_final: 0.7993 (mtmm) REVERT: H 181 MET cc_start: 0.7717 (ppp) cc_final: 0.7197 (ppp) REVERT: H 203 LYS cc_start: 0.8446 (mmtp) cc_final: 0.7991 (mmtm) REVERT: H 216 ASN cc_start: 0.7842 (t0) cc_final: 0.7624 (t0) REVERT: H 221 LYS cc_start: 0.7648 (tttt) cc_final: 0.7012 (ttmm) REVERT: H 240 LYS cc_start: 0.8408 (mtpt) cc_final: 0.7915 (mtpp) REVERT: H 249 GLU cc_start: 0.7171 (pt0) cc_final: 0.6794 (pt0) REVERT: H 260 ARG cc_start: 0.7928 (mtt90) cc_final: 0.7726 (ttm170) REVERT: H 280 GLU cc_start: 0.7701 (tp30) cc_final: 0.6960 (tp30) REVERT: H 284 GLN cc_start: 0.7976 (mt0) cc_final: 0.7321 (mt0) REVERT: H 306 PHE cc_start: 0.7742 (t80) cc_final: 0.7539 (t80) REVERT: H 310 ARG cc_start: 0.7991 (ptp90) cc_final: 0.7663 (ptp90) REVERT: H 323 MET cc_start: 0.8100 (mmm) cc_final: 0.7848 (mmp) REVERT: H 326 VAL cc_start: 0.8258 (t) cc_final: 0.7887 (p) REVERT: H 351 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8380 (pt) REVERT: H 356 GLN cc_start: 0.7519 (tp40) cc_final: 0.6934 (tp40) REVERT: H 360 GLU cc_start: 0.7262 (mt-10) cc_final: 0.6656 (mp0) REVERT: H 370 GLN cc_start: 0.7787 (pp30) cc_final: 0.7491 (pp30) REVERT: H 372 LYS cc_start: 0.8501 (mmmt) cc_final: 0.8069 (mmmm) REVERT: H 388 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7069 (tp30) REVERT: H 391 ARG cc_start: 0.8032 (mtt90) cc_final: 0.7536 (mtt90) REVERT: H 419 GLU cc_start: 0.6933 (mm-30) cc_final: 0.6566 (mm-30) REVERT: H 421 SER cc_start: 0.8730 (m) cc_final: 0.8205 (t) REVERT: H 422 LYS cc_start: 0.7147 (tttt) cc_final: 0.6485 (ttmt) REVERT: H 429 LYS cc_start: 0.8592 (ttpt) cc_final: 0.8159 (ttpt) REVERT: H 452 GLN cc_start: 0.7863 (tp-100) cc_final: 0.7268 (tp-100) REVERT: H 453 LEU cc_start: 0.8632 (OUTLIER) cc_final: 0.8337 (mt) REVERT: H 455 GLU cc_start: 0.7557 (mt-10) cc_final: 0.7253 (mt-10) REVERT: H 463 GLU cc_start: 0.7334 (tt0) cc_final: 0.6915 (tt0) REVERT: H 467 LYS cc_start: 0.8356 (mmmm) cc_final: 0.7856 (mtpp) REVERT: H 482 VAL cc_start: 0.8736 (t) cc_final: 0.8444 (m) REVERT: H 487 ASN cc_start: 0.7929 (t0) cc_final: 0.7609 (t0) REVERT: Q 18 TYR cc_start: 0.8493 (m-10) cc_final: 0.8193 (m-80) REVERT: Q 76 ASP cc_start: 0.7097 (m-30) cc_final: 0.6674 (m-30) REVERT: Q 77 ILE cc_start: 0.8553 (mm) cc_final: 0.8307 (mt) REVERT: Q 90 GLU cc_start: 0.7235 (tp30) cc_final: 0.6979 (tp30) REVERT: Q 140 LYS cc_start: 0.8087 (ttmm) cc_final: 0.7793 (ttmm) REVERT: Q 141 GLU cc_start: 0.7446 (mm-30) cc_final: 0.7096 (mm-30) REVERT: Q 144 GLU cc_start: 0.7635 (mm-30) cc_final: 0.7367 (mm-30) REVERT: Q 161 LYS cc_start: 0.8366 (mttt) cc_final: 0.8106 (ttmt) REVERT: Q 164 LYS cc_start: 0.8387 (ttpp) cc_final: 0.7936 (mtpp) REVERT: Q 169 SER cc_start: 0.8573 (m) cc_final: 0.8148 (p) REVERT: Q 180 GLU cc_start: 0.8088 (mm-30) cc_final: 0.7740 (mm-30) REVERT: Q 217 LEU cc_start: 0.8890 (tp) cc_final: 0.8592 (tp) REVERT: Q 224 LYS cc_start: 0.8816 (mmtt) cc_final: 0.8246 (mmtt) REVERT: Q 254 LEU cc_start: 0.7811 (mt) cc_final: 0.7543 (mm) REVERT: Q 287 MET cc_start: 0.7245 (mmm) cc_final: 0.6958 (mmm) REVERT: Q 288 MET cc_start: 0.7926 (mmt) cc_final: 0.7509 (mmp) REVERT: Q 293 ASP cc_start: 0.7576 (m-30) cc_final: 0.7061 (m-30) REVERT: Q 325 SER cc_start: 0.7370 (OUTLIER) cc_final: 0.6791 (t) REVERT: Q 330 ARG cc_start: 0.7744 (mtp180) cc_final: 0.7508 (ttm170) REVERT: Q 333 CYS cc_start: 0.7897 (m) cc_final: 0.7461 (p) REVERT: Q 359 LYS cc_start: 0.8106 (mmmt) cc_final: 0.7667 (mmtt) REVERT: Q 387 ARG cc_start: 0.8400 (mmm-85) cc_final: 0.8166 (mmm-85) REVERT: Q 396 ASP cc_start: 0.6970 (t0) cc_final: 0.6476 (t0) REVERT: Q 429 GLU cc_start: 0.8003 (tp30) cc_final: 0.7327 (tp30) REVERT: Q 465 GLU cc_start: 0.7336 (tm-30) cc_final: 0.6681 (tm-30) REVERT: Q 470 ASP cc_start: 0.6979 (t0) cc_final: 0.6084 (t0) REVERT: Q 473 GLU cc_start: 0.7379 (pm20) cc_final: 0.6501 (pm20) REVERT: Q 496 TYR cc_start: 0.8341 (m-10) cc_final: 0.7874 (m-80) REVERT: Q 518 TYR cc_start: 0.8410 (m-80) cc_final: 0.7354 (m-80) REVERT: Q 520 MET cc_start: 0.7734 (mmm) cc_final: 0.7514 (mmm) REVERT: T 3 GLU cc_start: 0.7218 (pp20) cc_final: 0.6629 (pp20) REVERT: T 21 TRP cc_start: 0.8168 (m100) cc_final: 0.7658 (m100) REVERT: T 33 ASN cc_start: 0.7680 (m110) cc_final: 0.7314 (m110) REVERT: T 62 ARG cc_start: 0.8528 (ptp90) cc_final: 0.7627 (ptm160) REVERT: T 99 ASN cc_start: 0.8232 (t160) cc_final: 0.7936 (t160) REVERT: T 101 TRP cc_start: 0.8137 (t60) cc_final: 0.7351 (t60) REVERT: T 111 GLU cc_start: 0.7266 (mm-30) cc_final: 0.6957 (mm-30) REVERT: T 134 GLN cc_start: 0.6944 (mt0) cc_final: 0.6391 (mt0) REVERT: T 152 ILE cc_start: 0.8266 (mt) cc_final: 0.7988 (mm) REVERT: T 170 LEU cc_start: 0.8517 (mm) cc_final: 0.8182 (mm) REVERT: T 181 GLU cc_start: 0.7400 (tp30) cc_final: 0.7113 (tp30) REVERT: T 208 TYR cc_start: 0.7846 (OUTLIER) cc_final: 0.7492 (t80) REVERT: T 241 ARG cc_start: 0.6991 (mtm110) cc_final: 0.6644 (mtm180) REVERT: T 253 LEU cc_start: 0.8597 (mt) cc_final: 0.8250 (mt) REVERT: T 288 GLU cc_start: 0.7760 (tp30) cc_final: 0.7312 (tp30) REVERT: T 307 ASN cc_start: 0.7734 (m-40) cc_final: 0.7475 (m-40) REVERT: T 316 PHE cc_start: 0.7721 (m-10) cc_final: 0.7503 (m-80) REVERT: T 327 GLU cc_start: 0.7458 (mt-10) cc_final: 0.7021 (mt-10) REVERT: T 376 GLU cc_start: 0.7365 (mm-30) cc_final: 0.7060 (mm-30) REVERT: T 384 GLN cc_start: 0.8036 (mm-40) cc_final: 0.7696 (mm-40) REVERT: T 403 MET cc_start: 0.7582 (ppp) cc_final: 0.7265 (ppp) REVERT: T 404 ASP cc_start: 0.7627 (m-30) cc_final: 0.7126 (m-30) REVERT: T 405 GLU cc_start: 0.7230 (tp30) cc_final: 0.6875 (tp30) REVERT: T 412 GLU cc_start: 0.7723 (tt0) cc_final: 0.7460 (tt0) REVERT: Z 14 ARG cc_start: 0.8063 (ptp-170) cc_final: 0.7735 (mtm180) REVERT: Z 31 SER cc_start: 0.8370 (t) cc_final: 0.8026 (p) REVERT: Z 45 MET cc_start: 0.7591 (mtm) cc_final: 0.7376 (mtt) REVERT: Z 68 ILE cc_start: 0.8262 (pt) cc_final: 0.8044 (mt) REVERT: Z 85 GLU cc_start: 0.7611 (tt0) cc_final: 0.7079 (tt0) REVERT: Z 110 GLN cc_start: 0.6943 (mt0) cc_final: 0.6459 (mt0) REVERT: Z 128 GLU cc_start: 0.7260 (mm-30) cc_final: 0.6708 (mm-30) REVERT: Z 155 ARG cc_start: 0.7747 (mtp85) cc_final: 0.7239 (ttm-80) REVERT: Z 174 VAL cc_start: 0.8184 (t) cc_final: 0.7954 (m) REVERT: Z 175 THR cc_start: 0.7904 (m) cc_final: 0.7435 (t) REVERT: Z 176 ASP cc_start: 0.8036 (m-30) cc_final: 0.7444 (m-30) REVERT: Z 205 LYS cc_start: 0.8656 (mppt) cc_final: 0.8353 (mtmm) REVERT: Z 206 ASP cc_start: 0.7860 (m-30) cc_final: 0.7561 (m-30) REVERT: Z 224 MET cc_start: 0.8069 (OUTLIER) cc_final: 0.7595 (mtp) REVERT: Z 261 LYS cc_start: 0.8036 (tttt) cc_final: 0.7729 (ttmt) REVERT: Z 275 LYS cc_start: 0.7933 (mmmm) cc_final: 0.7683 (tppp) REVERT: Z 298 GLN cc_start: 0.7328 (tt0) cc_final: 0.7126 (tt0) REVERT: Z 302 ASP cc_start: 0.7273 (t70) cc_final: 0.6982 (t70) REVERT: Z 319 ARG cc_start: 0.7799 (tpp80) cc_final: 0.7508 (mpt-90) REVERT: Z 325 MET cc_start: 0.7401 (mmp) cc_final: 0.6958 (mmp) REVERT: Z 341 GLU cc_start: 0.7528 (mp0) cc_final: 0.6955 (mp0) REVERT: Z 374 LYS cc_start: 0.8124 (mmtt) cc_final: 0.7882 (mmtt) REVERT: Z 392 LYS cc_start: 0.8189 (OUTLIER) cc_final: 0.7934 (tptp) REVERT: Z 441 LYS cc_start: 0.8563 (mmtt) cc_final: 0.8225 (mmmt) REVERT: Z 445 GLU cc_start: 0.7193 (tp30) cc_final: 0.6576 (tp30) REVERT: Z 449 GLU cc_start: 0.7548 (tt0) cc_final: 0.7174 (tt0) REVERT: Z 452 LEU cc_start: 0.8364 (OUTLIER) cc_final: 0.8146 (tp) REVERT: Z 465 ASP cc_start: 0.8055 (t0) cc_final: 0.7693 (t70) REVERT: Z 468 ASP cc_start: 0.7932 (m-30) cc_final: 0.7677 (m-30) REVERT: Z 476 GLU cc_start: 0.7638 (tp30) cc_final: 0.7289 (tp30) REVERT: Z 477 LEU cc_start: 0.8508 (mm) cc_final: 0.8304 (mm) REVERT: Z 492 ASP cc_start: 0.7796 (t0) cc_final: 0.7428 (p0) REVERT: Z 495 ILE cc_start: 0.8383 (pt) cc_final: 0.8029 (pt) REVERT: Z 497 ASP cc_start: 0.7852 (t0) cc_final: 0.7625 (t0) REVERT: a 36 VAL cc_start: 0.8454 (t) cc_final: 0.8244 (p) REVERT: a 40 VAL cc_start: 0.7801 (OUTLIER) cc_final: 0.7531 (t) REVERT: a 52 MET cc_start: 0.7671 (ptp) cc_final: 0.7401 (ptp) REVERT: a 89 GLN cc_start: 0.7883 (tm-30) cc_final: 0.7179 (tm-30) REVERT: a 93 GLU cc_start: 0.6328 (OUTLIER) cc_final: 0.5958 (mp0) REVERT: a 107 GLU cc_start: 0.7423 (tp30) cc_final: 0.6930 (tp30) REVERT: a 188 LYS cc_start: 0.8352 (ptmt) cc_final: 0.8144 (ptmt) REVERT: a 211 LYS cc_start: 0.7985 (OUTLIER) cc_final: 0.7490 (mmtm) REVERT: a 219 VAL cc_start: 0.8001 (t) cc_final: 0.7512 (p) REVERT: a 252 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.7688 (pt0) REVERT: a 269 GLN cc_start: 0.7718 (mp10) cc_final: 0.7332 (mp10) REVERT: a 273 ILE cc_start: 0.8275 (pt) cc_final: 0.8011 (tp) REVERT: a 283 GLU cc_start: 0.7481 (mt-10) cc_final: 0.7119 (mt-10) REVERT: a 309 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7329 (mm-30) REVERT: a 324 GLU cc_start: 0.8030 (mt-10) cc_final: 0.7639 (mt-10) REVERT: a 351 GLU cc_start: 0.7270 (tt0) cc_final: 0.6876 (tt0) REVERT: a 352 SER cc_start: 0.8788 (m) cc_final: 0.8389 (p) REVERT: a 360 GLU cc_start: 0.7292 (tt0) cc_final: 0.6926 (tt0) REVERT: a 372 ILE cc_start: 0.9015 (mt) cc_final: 0.8707 (mm) REVERT: a 379 LYS cc_start: 0.8070 (OUTLIER) cc_final: 0.7757 (ttmm) REVERT: a 396 ASP cc_start: 0.7169 (m-30) cc_final: 0.6713 (m-30) REVERT: a 397 GLU cc_start: 0.7280 (tp30) cc_final: 0.6367 (tp30) REVERT: a 399 GLU cc_start: 0.7247 (tt0) cc_final: 0.7013 (tt0) REVERT: a 410 LYS cc_start: 0.8412 (ttpt) cc_final: 0.8104 (ttpp) REVERT: a 417 ASN cc_start: 0.7851 (p0) cc_final: 0.7582 (p0) REVERT: a 418 VAL cc_start: 0.8689 (m) cc_final: 0.8397 (p) REVERT: a 444 GLU cc_start: 0.7561 (mt-10) cc_final: 0.7319 (mt-10) REVERT: a 472 GLU cc_start: 0.7607 (mt-10) cc_final: 0.7089 (mt-10) REVERT: a 476 LYS cc_start: 0.7613 (mtmt) cc_final: 0.7265 (mmmm) REVERT: a 499 ASN cc_start: 0.7219 (OUTLIER) cc_final: 0.6711 (p0) REVERT: a 511 ASP cc_start: 0.7641 (t0) cc_final: 0.7179 (t0) REVERT: a 512 GLU cc_start: 0.6248 (mm-30) cc_final: 0.5948 (mm-30) REVERT: a 517 VAL cc_start: 0.8839 (OUTLIER) cc_final: 0.8528 (m) REVERT: a 532 LEU cc_start: 0.8408 (tt) cc_final: 0.8165 (tt) REVERT: a 540 ARG cc_start: 0.7702 (mmm-85) cc_final: 0.7045 (mtp85) REVERT: b 5 ILE cc_start: 0.8701 (tp) cc_final: 0.8352 (tp) REVERT: b 9 GLN cc_start: 0.8012 (mt0) cc_final: 0.7730 (mt0) REVERT: b 81 SER cc_start: 0.8219 (OUTLIER) cc_final: 0.7701 (p) REVERT: b 85 ASP cc_start: 0.7838 (t0) cc_final: 0.7550 (t0) REVERT: b 87 GLU cc_start: 0.7449 (tp30) cc_final: 0.7098 (tp30) REVERT: b 101 GLU cc_start: 0.7588 (mm-30) cc_final: 0.7228 (mm-30) REVERT: b 105 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7319 (mt-10) REVERT: b 114 LYS cc_start: 0.8561 (tppt) cc_final: 0.8195 (mttm) REVERT: b 132 LEU cc_start: 0.8220 (mt) cc_final: 0.7950 (mm) REVERT: b 133 ASP cc_start: 0.7848 (t70) cc_final: 0.7437 (t0) REVERT: b 158 LYS cc_start: 0.8433 (mttp) cc_final: 0.8016 (mttt) REVERT: b 169 ASP cc_start: 0.7735 (m-30) cc_final: 0.7413 (p0) REVERT: b 175 GLU cc_start: 0.7249 (OUTLIER) cc_final: 0.6649 (tp30) REVERT: b 191 GLU cc_start: 0.7542 (mt-10) cc_final: 0.7027 (mt-10) REVERT: b 205 ASP cc_start: 0.7697 (m-30) cc_final: 0.7006 (m-30) REVERT: b 213 ILE cc_start: 0.8769 (tt) cc_final: 0.8545 (pt) REVERT: b 225 ARG cc_start: 0.6782 (ttt180) cc_final: 0.6481 (ptm-80) REVERT: b 239 ASP cc_start: 0.7388 (p0) cc_final: 0.7108 (p0) REVERT: b 242 LYS cc_start: 0.7900 (mtpt) cc_final: 0.7546 (mtpt) REVERT: b 249 LYS cc_start: 0.7591 (mmmt) cc_final: 0.7254 (mmmt) REVERT: b 251 LYS cc_start: 0.7817 (mmmt) cc_final: 0.7596 (mmtm) REVERT: b 257 LYS cc_start: 0.7985 (pttp) cc_final: 0.7706 (ptpt) REVERT: b 270 LYS cc_start: 0.8384 (tptp) cc_final: 0.7920 (ttmm) REVERT: b 275 LYS cc_start: 0.8562 (ttmt) cc_final: 0.8227 (ttmm) REVERT: b 282 ASN cc_start: 0.7727 (m-40) cc_final: 0.7418 (m110) REVERT: b 289 LEU cc_start: 0.7927 (tp) cc_final: 0.7473 (tp) REVERT: b 293 TYR cc_start: 0.8526 (t80) cc_final: 0.8072 (t80) REVERT: b 295 GLU cc_start: 0.7536 (tp30) cc_final: 0.7272 (tp30) REVERT: b 312 GLU cc_start: 0.7836 (pt0) cc_final: 0.7561 (pt0) REVERT: b 315 GLU cc_start: 0.7252 (tp30) cc_final: 0.6626 (tp30) REVERT: b 319 LEU cc_start: 0.9027 (mt) cc_final: 0.8563 (mp) REVERT: b 324 GLU cc_start: 0.6882 (pm20) cc_final: 0.6208 (pm20) REVERT: b 375 GLN cc_start: 0.6847 (mm-40) cc_final: 0.6543 (mm-40) REVERT: b 393 GLN cc_start: 0.8391 (mm110) cc_final: 0.8017 (mp10) REVERT: b 416 ASP cc_start: 0.8421 (t0) cc_final: 0.8095 (t0) REVERT: b 439 GLN cc_start: 0.7912 (mm110) cc_final: 0.7697 (tp40) REVERT: b 454 GLU cc_start: 0.7707 (OUTLIER) cc_final: 0.7386 (mm-30) REVERT: b 458 LYS cc_start: 0.7829 (mttt) cc_final: 0.7553 (mtpp) REVERT: b 460 ARG cc_start: 0.7847 (ttt180) cc_final: 0.7537 (ttt180) REVERT: b 473 ASP cc_start: 0.7466 (t0) cc_final: 0.6951 (t70) REVERT: b 476 ASN cc_start: 0.8056 (t0) cc_final: 0.7624 (t0) REVERT: b 495 ARG cc_start: 0.8160 (ttt90) cc_final: 0.7521 (ttm170) REVERT: d 22 LYS cc_start: 0.7972 (mmmm) cc_final: 0.7643 (mmtt) REVERT: d 36 ARG cc_start: 0.7627 (ttp80) cc_final: 0.7271 (ttm-80) REVERT: d 44 MET cc_start: 0.8239 (mmm) cc_final: 0.7634 (mmm) REVERT: d 45 ASP cc_start: 0.6526 (t0) cc_final: 0.6148 (t0) REVERT: d 54 GLU cc_start: 0.7461 (tt0) cc_final: 0.7250 (tt0) REVERT: d 55 ILE cc_start: 0.8458 (tp) cc_final: 0.8203 (mt) REVERT: d 58 SER cc_start: 0.7492 (t) cc_final: 0.7164 (p) REVERT: d 66 LYS cc_start: 0.8303 (mtpt) cc_final: 0.7919 (mtmm) REVERT: d 141 LYS cc_start: 0.8105 (mttt) cc_final: 0.7878 (mttt) REVERT: d 148 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7412 (mm-30) REVERT: d 176 ASP cc_start: 0.7630 (m-30) cc_final: 0.7177 (m-30) REVERT: d 179 LEU cc_start: 0.8375 (OUTLIER) cc_final: 0.8120 (mm) REVERT: d 206 ASP cc_start: 0.7773 (m-30) cc_final: 0.7507 (m-30) REVERT: d 210 ILE cc_start: 0.8364 (mm) cc_final: 0.8009 (mt) REVERT: d 234 ILE cc_start: 0.8334 (mp) cc_final: 0.7892 (mm) REVERT: d 262 LYS cc_start: 0.7405 (mttt) cc_final: 0.7092 (ttmm) REVERT: d 279 LYS cc_start: 0.8246 (tptt) cc_final: 0.7907 (tppt) REVERT: d 295 ASP cc_start: 0.7114 (t0) cc_final: 0.6895 (t70) REVERT: d 299 ASP cc_start: 0.7617 (m-30) cc_final: 0.7260 (m-30) REVERT: d 331 LYS cc_start: 0.8106 (mmmt) cc_final: 0.7799 (mmmm) REVERT: d 333 ILE cc_start: 0.8378 (mm) cc_final: 0.7896 (mm) REVERT: d 336 ILE cc_start: 0.8822 (OUTLIER) cc_final: 0.8429 (tp) REVERT: d 337 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7228 (mm-30) REVERT: d 387 ILE cc_start: 0.8602 (mt) cc_final: 0.8200 (tp) REVERT: d 389 GLU cc_start: 0.7188 (tp30) cc_final: 0.6374 (tp30) REVERT: d 427 LYS cc_start: 0.8742 (tttt) cc_final: 0.8069 (mmmm) REVERT: d 461 ASN cc_start: 0.8167 (t0) cc_final: 0.7133 (t0) REVERT: d 465 VAL cc_start: 0.7972 (t) cc_final: 0.7671 (m) REVERT: d 467 THR cc_start: 0.7753 (m) cc_final: 0.7166 (p) REVERT: d 468 GLU cc_start: 0.7381 (mt-10) cc_final: 0.7097 (mt-10) REVERT: d 472 LYS cc_start: 0.7936 (mtpt) cc_final: 0.7657 (mtpp) REVERT: d 523 ASP cc_start: 0.7730 (m-30) cc_final: 0.7355 (m-30) REVERT: d 526 PHE cc_start: 0.8647 (m-80) cc_final: 0.8414 (m-80) REVERT: e 25 MET cc_start: 0.5605 (ptt) cc_final: 0.5048 (ptp) REVERT: e 34 ASP cc_start: 0.6538 (t0) cc_final: 0.6263 (t0) REVERT: e 39 LYS cc_start: 0.8097 (mttt) cc_final: 0.7748 (mttm) REVERT: e 40 ARG cc_start: 0.8224 (OUTLIER) cc_final: 0.7825 (ttt-90) REVERT: e 64 SER cc_start: 0.8817 (m) cc_final: 0.8452 (t) REVERT: e 82 THR cc_start: 0.8510 (t) cc_final: 0.8093 (p) REVERT: e 83 ILE cc_start: 0.8333 (tt) cc_final: 0.7833 (mt) REVERT: e 95 GLU cc_start: 0.7282 (mt-10) cc_final: 0.6931 (mt-10) REVERT: e 96 LEU cc_start: 0.8621 (mp) cc_final: 0.8348 (mt) REVERT: e 114 GLU cc_start: 0.7569 (tp30) cc_final: 0.7326 (tt0) REVERT: e 151 ASP cc_start: 0.7589 (t0) cc_final: 0.7225 (t0) REVERT: e 162 GLU cc_start: 0.7602 (tp30) cc_final: 0.7230 (tp30) REVERT: e 173 ASP cc_start: 0.7528 (t0) cc_final: 0.7173 (t0) REVERT: e 177 ARG cc_start: 0.8158 (tmm-80) cc_final: 0.7401 (tmm-80) REVERT: e 179 PHE cc_start: 0.8087 (OUTLIER) cc_final: 0.7135 (t80) REVERT: e 185 LYS cc_start: 0.8115 (mttt) cc_final: 0.7681 (mmmm) REVERT: e 235 SER cc_start: 0.8693 (m) cc_final: 0.8434 (p) REVERT: e 243 VAL cc_start: 0.8360 (t) cc_final: 0.8035 (p) REVERT: e 247 LYS cc_start: 0.8811 (OUTLIER) cc_final: 0.8420 (mtmm) REVERT: e 248 ASP cc_start: 0.7258 (p0) cc_final: 0.6911 (p0) REVERT: e 268 LYS cc_start: 0.8420 (mmtt) cc_final: 0.7991 (mmtt) REVERT: e 280 LYS cc_start: 0.8218 (ptmm) cc_final: 0.7706 (pttt) REVERT: e 284 LYS cc_start: 0.8559 (ptmm) cc_final: 0.8148 (ttmt) REVERT: e 294 GLU cc_start: 0.7791 (tt0) cc_final: 0.7537 (tt0) REVERT: e 295 TYR cc_start: 0.8724 (t80) cc_final: 0.8419 (t80) REVERT: e 297 LYS cc_start: 0.8329 (ttmm) cc_final: 0.7818 (ttmm) REVERT: e 300 THR cc_start: 0.8208 (m) cc_final: 0.7941 (p) REVERT: e 314 LYS cc_start: 0.8298 (mmtp) cc_final: 0.8020 (tppp) REVERT: e 319 ASP cc_start: 0.8126 (t70) cc_final: 0.7856 (t0) REVERT: e 345 TRP cc_start: 0.8810 (m100) cc_final: 0.8366 (m100) REVERT: e 352 GLU cc_start: 0.7286 (tp30) cc_final: 0.6942 (tp30) REVERT: e 389 LYS cc_start: 0.8577 (ptpp) cc_final: 0.7983 (ptmm) REVERT: e 396 GLU cc_start: 0.7240 (mt-10) cc_final: 0.6402 (mt-10) REVERT: e 413 LYS cc_start: 0.7565 (tttm) cc_final: 0.7300 (tttm) REVERT: e 420 GLU cc_start: 0.7290 (mt-10) cc_final: 0.6972 (mt-10) REVERT: e 435 LYS cc_start: 0.8440 (ptmt) cc_final: 0.8160 (ptmm) REVERT: e 456 GLU cc_start: 0.8133 (mt-10) cc_final: 0.7871 (mt-10) REVERT: e 457 GLU cc_start: 0.7752 (mm-30) cc_final: 0.6857 (mm-30) REVERT: e 460 LYS cc_start: 0.8640 (mtpt) cc_final: 0.8350 (mtpt) REVERT: e 467 TYR cc_start: 0.8388 (m-80) cc_final: 0.7719 (m-80) REVERT: e 470 ARG cc_start: 0.7873 (tpp80) cc_final: 0.7359 (mtp85) REVERT: e 490 ASP cc_start: 0.7554 (t0) cc_final: 0.7152 (t0) REVERT: e 509 ASN cc_start: 0.8156 (p0) cc_final: 0.7697 (p0) REVERT: e 522 MET cc_start: 0.8091 (mmm) cc_final: 0.7535 (mmm) REVERT: e 523 LYS cc_start: 0.8314 (OUTLIER) cc_final: 0.7609 (mmpt) REVERT: e 525 LEU cc_start: 0.8644 (mt) cc_final: 0.8376 (mp) REVERT: e 534 LYS cc_start: 0.8305 (tppp) cc_final: 0.7863 (mmmm) REVERT: e 551 ILE cc_start: 0.7986 (OUTLIER) cc_final: 0.7703 (mt) REVERT: e 557 SER cc_start: 0.8384 (t) cc_final: 0.7742 (p) REVERT: g 22 ILE cc_start: 0.7807 (mm) cc_final: 0.7510 (tp) REVERT: g 29 LYS cc_start: 0.7901 (tptm) cc_final: 0.7006 (tptm) REVERT: g 47 MET cc_start: 0.8189 (OUTLIER) cc_final: 0.7938 (ttm) REVERT: g 66 ARG cc_start: 0.8106 (tmm-80) cc_final: 0.7890 (ttp80) REVERT: g 72 HIS cc_start: 0.8261 (t-90) cc_final: 0.7980 (t70) REVERT: g 86 ASP cc_start: 0.7784 (t0) cc_final: 0.7559 (t0) REVERT: g 102 GLU cc_start: 0.7445 (tp30) cc_final: 0.6314 (tp30) REVERT: g 127 LYS cc_start: 0.8313 (mmtp) cc_final: 0.7896 (mmtp) REVERT: g 131 ASP cc_start: 0.7161 (m-30) cc_final: 0.6201 (m-30) REVERT: g 133 LEU cc_start: 0.8072 (mt) cc_final: 0.7845 (mt) REVERT: g 134 GLU cc_start: 0.7876 (tp30) cc_final: 0.7623 (tp30) REVERT: g 173 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7499 (mt-10) REVERT: g 207 GLU cc_start: 0.7202 (tp30) cc_final: 0.6619 (tp30) REVERT: g 220 LEU cc_start: 0.8337 (OUTLIER) cc_final: 0.7916 (pp) REVERT: g 221 LYS cc_start: 0.8378 (mtmm) cc_final: 0.7869 (mtmm) REVERT: g 264 GLU cc_start: 0.7787 (tt0) cc_final: 0.7484 (tt0) REVERT: g 270 ASN cc_start: 0.8345 (OUTLIER) cc_final: 0.7942 (t0) REVERT: g 278 GLU cc_start: 0.7333 (tt0) cc_final: 0.7038 (tt0) REVERT: g 281 GLN cc_start: 0.7766 (mm-40) cc_final: 0.7419 (mm-40) REVERT: g 339 ARG cc_start: 0.7724 (mtp85) cc_final: 0.7490 (mtp85) REVERT: g 347 ASP cc_start: 0.7455 (t0) cc_final: 0.6934 (t0) REVERT: g 367 PHE cc_start: 0.8327 (m-10) cc_final: 0.7791 (m-80) REVERT: g 451 GLU cc_start: 0.7173 (tp30) cc_final: 0.6263 (tp30) REVERT: g 462 VAL cc_start: 0.8761 (OUTLIER) cc_final: 0.8477 (p) REVERT: g 490 LYS cc_start: 0.7967 (ttmm) cc_final: 0.7555 (mtpp) REVERT: g 492 LYS cc_start: 0.8683 (mmmt) cc_final: 0.8408 (mmmt) REVERT: g 499 GLN cc_start: 0.7939 (pp30) cc_final: 0.7485 (pp30) REVERT: g 503 GLN cc_start: 0.7164 (tp-100) cc_final: 0.6934 (tp-100) REVERT: g 507 ASP cc_start: 0.6980 (m-30) cc_final: 0.6413 (m-30) REVERT: g 534 LYS cc_start: 0.7888 (tppp) cc_final: 0.7320 (mmmm) REVERT: g 537 GLN cc_start: 0.7714 (mm-40) cc_final: 0.7410 (mm-40) REVERT: g 578 CYS cc_start: 0.7850 (m) cc_final: 0.7495 (m) REVERT: g 584 ASP cc_start: 0.7062 (p0) cc_final: 0.6502 (p0) REVERT: h 69 ILE cc_start: 0.8494 (mm) cc_final: 0.8241 (mt) REVERT: h 126 MET cc_start: 0.7827 (mtm) cc_final: 0.7619 (ttm) REVERT: h 127 LYS cc_start: 0.8500 (tttm) cc_final: 0.8055 (ttmt) REVERT: h 159 GLU cc_start: 0.7291 (tt0) cc_final: 0.7053 (tt0) REVERT: h 197 LYS cc_start: 0.8491 (mtpt) cc_final: 0.8088 (mtpt) REVERT: h 222 LYS cc_start: 0.8366 (tttp) cc_final: 0.8061 (tmtt) REVERT: h 238 ASN cc_start: 0.8193 (m-40) cc_final: 0.7909 (m-40) REVERT: h 272 ASP cc_start: 0.7680 (m-30) cc_final: 0.7279 (m-30) REVERT: h 274 GLU cc_start: 0.7582 (mm-30) cc_final: 0.7107 (mm-30) REVERT: h 287 GLU cc_start: 0.7764 (mt-10) cc_final: 0.7521 (mt-10) REVERT: h 296 LYS cc_start: 0.8412 (mtpt) cc_final: 0.8000 (mtmp) REVERT: h 311 ASN cc_start: 0.8139 (p0) cc_final: 0.7781 (p0) REVERT: h 322 ASP cc_start: 0.7609 (m-30) cc_final: 0.7276 (m-30) REVERT: h 342 LYS cc_start: 0.7208 (tppp) cc_final: 0.6891 (tppp) REVERT: h 349 CYS cc_start: 0.8120 (m) cc_final: 0.7872 (m) REVERT: h 372 LYS cc_start: 0.8467 (mmtp) cc_final: 0.8253 (mmmm) REVERT: h 392 SER cc_start: 0.8113 (m) cc_final: 0.7654 (t) REVERT: h 444 LYS cc_start: 0.8356 (tppp) cc_final: 0.8072 (mtpp) REVERT: h 451 ARG cc_start: 0.7934 (ttm-80) cc_final: 0.7485 (ttm-80) REVERT: h 501 LEU cc_start: 0.8356 (tp) cc_final: 0.8080 (tp) REVERT: h 512 GLU cc_start: 0.7099 (tt0) cc_final: 0.6780 (tt0) REVERT: p 77 GLU cc_start: 0.7421 (mm-30) cc_final: 0.7021 (mm-30) REVERT: p 106 GLU cc_start: 0.7448 (mt-10) cc_final: 0.7032 (mt-10) REVERT: p 109 LYS cc_start: 0.7787 (mmtt) cc_final: 0.7561 (mmpt) REVERT: p 147 LYS cc_start: 0.7607 (mmtt) cc_final: 0.7219 (mmtt) REVERT: p 170 VAL cc_start: 0.7704 (t) cc_final: 0.7218 (p) REVERT: p 179 GLU cc_start: 0.7803 (pt0) cc_final: 0.7544 (pt0) REVERT: p 196 GLU cc_start: 0.7012 (OUTLIER) cc_final: 0.6712 (tt0) REVERT: p 213 LYS cc_start: 0.8378 (mttt) cc_final: 0.8026 (mttt) REVERT: p 214 MET cc_start: 0.7609 (tpt) cc_final: 0.6732 (tpt) REVERT: p 215 GLU cc_start: 0.7929 (tt0) cc_final: 0.7712 (tm-30) REVERT: p 218 GLU cc_start: 0.7964 (mt-10) cc_final: 0.7462 (mt-10) REVERT: q 14 PHE cc_start: 0.8484 (OUTLIER) cc_final: 0.8102 (m-80) REVERT: q 92 GLN cc_start: 0.7799 (tt0) cc_final: 0.7414 (tt0) REVERT: q 93 LYS cc_start: 0.8638 (OUTLIER) cc_final: 0.8141 (tptp) REVERT: q 139 LEU cc_start: 0.8148 (mt) cc_final: 0.7903 (mm) REVERT: q 158 GLU cc_start: 0.7779 (tp30) cc_final: 0.7218 (tp30) REVERT: q 164 LYS cc_start: 0.7998 (tttm) cc_final: 0.7699 (tttm) REVERT: q 180 GLU cc_start: 0.7632 (tp30) cc_final: 0.7312 (mp0) REVERT: q 213 MET cc_start: 0.6919 (tpp) cc_final: 0.6609 (tpp) REVERT: q 224 LYS cc_start: 0.8475 (mttt) cc_final: 0.8017 (mtmt) REVERT: q 246 LYS cc_start: 0.7674 (mptt) cc_final: 0.7249 (mttp) REVERT: q 255 ASP cc_start: 0.7837 (m-30) cc_final: 0.7573 (m-30) REVERT: q 256 ILE cc_start: 0.8812 (OUTLIER) cc_final: 0.8484 (pt) REVERT: q 271 GLN cc_start: 0.8718 (tp40) cc_final: 0.8335 (tp40) REVERT: q 273 MET cc_start: 0.7888 (tpp) cc_final: 0.7302 (ttm) REVERT: q 278 LYS cc_start: 0.8338 (mmmm) cc_final: 0.8012 (mttm) REVERT: q 283 GLN cc_start: 0.8014 (tp40) cc_final: 0.7685 (tp40) REVERT: q 288 MET cc_start: 0.7884 (tpt) cc_final: 0.7558 (tpp) REVERT: q 315 ARG cc_start: 0.7870 (tpp80) cc_final: 0.7649 (mmt90) REVERT: q 343 ARG cc_start: 0.7608 (mtm-85) cc_final: 0.7364 (mtm-85) REVERT: q 354 LEU cc_start: 0.8195 (tp) cc_final: 0.7989 (mp) REVERT: q 356 GLU cc_start: 0.7259 (tp30) cc_final: 0.6668 (tp30) REVERT: q 385 ILE cc_start: 0.7964 (tt) cc_final: 0.7553 (pt) REVERT: q 403 ASP cc_start: 0.7084 (m-30) cc_final: 0.6731 (m-30) REVERT: q 409 LYS cc_start: 0.8330 (tttp) cc_final: 0.8088 (tttp) REVERT: q 427 GLU cc_start: 0.6965 (mp0) cc_final: 0.6586 (mp0) REVERT: q 429 GLU cc_start: 0.7345 (mm-30) cc_final: 0.7125 (mm-30) REVERT: q 446 GLN cc_start: 0.8268 (tm-30) cc_final: 0.7758 (tm-30) REVERT: q 478 LEU cc_start: 0.8727 (mt) cc_final: 0.8501 (tt) REVERT: q 496 TYR cc_start: 0.8596 (m-80) cc_final: 0.8206 (m-80) REVERT: q 500 ASP cc_start: 0.8006 (t0) cc_final: 0.7601 (t0) REVERT: q 525 LYS cc_start: 0.8355 (mttt) cc_final: 0.8107 (mttm) REVERT: z 9 LYS cc_start: 0.8299 (mtpt) cc_final: 0.8065 (mttp) REVERT: z 14 ARG cc_start: 0.7679 (ptp90) cc_final: 0.7180 (ptm160) REVERT: z 15 ARG cc_start: 0.7570 (mtt90) cc_final: 0.7243 (ptp90) REVERT: z 60 LYS cc_start: 0.7125 (tptp) cc_final: 0.6585 (tptp) REVERT: z 100 GLU cc_start: 0.7568 (tp30) cc_final: 0.7129 (tp30) REVERT: z 107 ARG cc_start: 0.7715 (ttp-170) cc_final: 0.7450 (tmm-80) REVERT: z 111 GLU cc_start: 0.7258 (mm-30) cc_final: 0.6997 (mm-30) REVERT: z 128 GLU cc_start: 0.7544 (tp30) cc_final: 0.7191 (tp30) REVERT: z 131 LYS cc_start: 0.8416 (mmmt) cc_final: 0.8211 (mmmm) REVERT: z 151 LEU cc_start: 0.7968 (mt) cc_final: 0.7437 (mm) REVERT: z 193 MET cc_start: 0.7573 (mmm) cc_final: 0.7342 (mmp) REVERT: z 195 GLU cc_start: 0.6842 (tt0) cc_final: 0.6549 (tt0) REVERT: z 197 MET cc_start: 0.7549 (mmp) cc_final: 0.7001 (mmp) REVERT: z 211 LYS cc_start: 0.8369 (mmmm) cc_final: 0.8156 (mmmm) REVERT: z 220 ARG cc_start: 0.7775 (mmm-85) cc_final: 0.7417 (mmp80) REVERT: z 221 HIS cc_start: 0.6991 (t-90) cc_final: 0.6776 (t-90) REVERT: z 230 ASN cc_start: 0.7926 (m-40) cc_final: 0.7557 (m-40) REVERT: z 241 GLU cc_start: 0.7580 (tt0) cc_final: 0.7250 (tt0) REVERT: z 244 LYS cc_start: 0.8671 (pttt) cc_final: 0.8240 (pttt) REVERT: z 245 THR cc_start: 0.7805 (m) cc_final: 0.7188 (p) REVERT: z 253 TYR cc_start: 0.8677 (p90) cc_final: 0.7798 (p90) REVERT: z 273 LYS cc_start: 0.8261 (pttp) cc_final: 0.7558 (mtmm) REVERT: z 275 LYS cc_start: 0.7843 (mtpp) cc_final: 0.7419 (ttpp) REVERT: z 279 ASP cc_start: 0.7615 (m-30) cc_final: 0.7093 (m-30) REVERT: z 283 GLU cc_start: 0.7545 (tp30) cc_final: 0.7060 (tp30) REVERT: z 307 ASP cc_start: 0.7805 (m-30) cc_final: 0.6956 (m-30) REVERT: z 311 LYS cc_start: 0.7303 (mttt) cc_final: 0.7028 (mttt) REVERT: z 321 LYS cc_start: 0.8124 (mptt) cc_final: 0.7538 (mtpp) REVERT: z 322 ARG cc_start: 0.7831 (tpt170) cc_final: 0.7621 (tpt170) REVERT: z 326 GLU cc_start: 0.7720 (tt0) cc_final: 0.7410 (tt0) REVERT: z 328 LEU cc_start: 0.7478 (OUTLIER) cc_final: 0.7207 (mt) REVERT: z 330 LEU cc_start: 0.8415 (mt) cc_final: 0.8169 (mt) REVERT: z 337 GLN cc_start: 0.7666 (mm-40) cc_final: 0.7185 (mm-40) REVERT: z 346 GLN cc_start: 0.8227 (pt0) cc_final: 0.7845 (pm20) REVERT: z 347 ILE cc_start: 0.8688 (pt) cc_final: 0.8442 (pt) REVERT: z 357 GLU cc_start: 0.7314 (mt-10) cc_final: 0.6789 (mt-10) REVERT: z 369 GLU cc_start: 0.7476 (mm-30) cc_final: 0.6872 (mm-30) REVERT: z 393 ASP cc_start: 0.7850 (t0) cc_final: 0.7343 (t0) REVERT: z 396 ARG cc_start: 0.7370 (mtp-110) cc_final: 0.7015 (mtp-110) REVERT: z 400 ARG cc_start: 0.7835 (mmm160) cc_final: 0.7584 (mpt-90) REVERT: z 408 ASP cc_start: 0.7609 (p0) cc_final: 0.6893 (p0) REVERT: z 426 LEU cc_start: 0.8139 (mt) cc_final: 0.7874 (mm) REVERT: z 441 LYS cc_start: 0.8089 (mttp) cc_final: 0.7560 (mptt) REVERT: z 442 THR cc_start: 0.8190 (m) cc_final: 0.7773 (t) REVERT: z 445 GLU cc_start: 0.7273 (tt0) cc_final: 0.6972 (tt0) REVERT: z 460 LYS cc_start: 0.8376 (mttt) cc_final: 0.8011 (ttpt) REVERT: z 475 ASP cc_start: 0.7171 (m-30) cc_final: 0.6802 (m-30) REVERT: z 479 ASP cc_start: 0.7745 (m-30) cc_final: 0.7468 (m-30) REVERT: z 500 ASP cc_start: 0.7087 (t0) cc_final: 0.6846 (t0) REVERT: z 535 ARG cc_start: 0.8616 (OUTLIER) cc_final: 0.8162 (ttp80) outliers start: 362 outliers final: 252 residues processed: 2949 average time/residue: 0.7083 time to fit residues: 3426.6640 Evaluate side-chains 3044 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 303 poor density : 2741 time to evaluate : 6.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 89 GLN Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 92 ARG Chi-restraints excluded: chain A residue 94 ILE Chi-restraints excluded: chain A residue 287 LYS Chi-restraints excluded: chain A residue 303 ASP Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 404 ASP Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 456 LEU Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 495 ARG Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 154 ILE Chi-restraints excluded: chain B residue 181 ILE Chi-restraints excluded: chain B residue 182 LEU Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 217 LYS Chi-restraints excluded: chain B residue 230 LYS Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 351 GLN Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 381 GLU Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 437 LEU Chi-restraints excluded: chain B residue 463 ILE Chi-restraints excluded: chain D residue 39 LEU Chi-restraints excluded: chain D residue 45 ASP Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 94 THR Chi-restraints excluded: chain D residue 111 LEU Chi-restraints excluded: chain D residue 120 ILE Chi-restraints excluded: chain D residue 131 SER Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 190 ASP Chi-restraints excluded: chain D residue 199 LYS Chi-restraints excluded: chain D residue 233 LYS Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 264 LEU Chi-restraints excluded: chain D residue 277 LYS Chi-restraints excluded: chain D residue 360 ILE Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 271 ILE Chi-restraints excluded: chain E residue 296 GLN Chi-restraints excluded: chain E residue 320 VAL Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 404 VAL Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 430 VAL Chi-restraints excluded: chain E residue 495 LEU Chi-restraints excluded: chain E residue 502 GLN Chi-restraints excluded: chain E residue 505 GLU Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain E residue 527 VAL Chi-restraints excluded: chain E residue 544 LEU Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 102 GLU Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 153 LYS Chi-restraints excluded: chain G residue 169 GLU Chi-restraints excluded: chain G residue 199 ASP Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 251 GLU Chi-restraints excluded: chain G residue 253 LYS Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 276 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 282 LEU Chi-restraints excluded: chain G residue 440 MET Chi-restraints excluded: chain G residue 502 TYR Chi-restraints excluded: chain G residue 581 LEU Chi-restraints excluded: chain H residue 5 SER Chi-restraints excluded: chain H residue 14 LYS Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 94 VAL Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain H residue 111 GLU Chi-restraints excluded: chain H residue 138 GLU Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 277 LEU Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 453 LEU Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain Q residue 28 ILE Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 117 LEU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 216 SER Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 325 SER Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain T residue 113 VAL Chi-restraints excluded: chain T residue 147 MET Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 198 GLU Chi-restraints excluded: chain T residue 208 TYR Chi-restraints excluded: chain T residue 224 ASP Chi-restraints excluded: chain T residue 251 ARG Chi-restraints excluded: chain T residue 256 ASN Chi-restraints excluded: chain T residue 329 GLU Chi-restraints excluded: chain T residue 392 LYS Chi-restraints excluded: chain T residue 415 MET Chi-restraints excluded: chain Z residue 9 LYS Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 63 LEU Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 113 VAL Chi-restraints excluded: chain Z residue 166 LEU Chi-restraints excluded: chain Z residue 224 MET Chi-restraints excluded: chain Z residue 299 LYS Chi-restraints excluded: chain Z residue 306 LEU Chi-restraints excluded: chain Z residue 388 LEU Chi-restraints excluded: chain Z residue 392 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 462 SER Chi-restraints excluded: chain Z residue 503 ILE Chi-restraints excluded: chain a residue 20 ILE Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 47 VAL Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 142 GLU Chi-restraints excluded: chain a residue 211 LYS Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 287 LYS Chi-restraints excluded: chain a residue 296 VAL Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 499 ASN Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain a residue 528 LEU Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 148 MET Chi-restraints excluded: chain b residue 175 GLU Chi-restraints excluded: chain b residue 196 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 384 LEU Chi-restraints excluded: chain b residue 392 SER Chi-restraints excluded: chain b residue 401 VAL Chi-restraints excluded: chain b residue 420 GLN Chi-restraints excluded: chain b residue 437 LEU Chi-restraints excluded: chain b residue 454 GLU Chi-restraints excluded: chain b residue 485 LEU Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 93 THR Chi-restraints excluded: chain d residue 94 THR Chi-restraints excluded: chain d residue 145 SER Chi-restraints excluded: chain d residue 160 SER Chi-restraints excluded: chain d residue 179 LEU Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 264 LEU Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 292 ILE Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 342 ASP Chi-restraints excluded: chain d residue 349 LEU Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain d residue 418 GLU Chi-restraints excluded: chain d residue 436 GLN Chi-restraints excluded: chain e residue 40 ARG Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 200 PHE Chi-restraints excluded: chain e residue 212 MET Chi-restraints excluded: chain e residue 236 ASP Chi-restraints excluded: chain e residue 247 LYS Chi-restraints excluded: chain e residue 259 LEU Chi-restraints excluded: chain e residue 269 LEU Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 321 VAL Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 336 LEU Chi-restraints excluded: chain e residue 404 VAL Chi-restraints excluded: chain e residue 412 ASN Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 440 VAL Chi-restraints excluded: chain e residue 492 ILE Chi-restraints excluded: chain e residue 495 LEU Chi-restraints excluded: chain e residue 523 LYS Chi-restraints excluded: chain e residue 551 ILE Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 55 LEU Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain g residue 148 ASP Chi-restraints excluded: chain g residue 201 LYS Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 251 GLU Chi-restraints excluded: chain g residue 270 ASN Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 306 GLN Chi-restraints excluded: chain g residue 462 VAL Chi-restraints excluded: chain g residue 467 MET Chi-restraints excluded: chain g residue 527 LEU Chi-restraints excluded: chain g residue 586 ILE Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 60 THR Chi-restraints excluded: chain h residue 62 ILE Chi-restraints excluded: chain h residue 109 MET Chi-restraints excluded: chain h residue 161 CYS Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain h residue 223 THR Chi-restraints excluded: chain h residue 261 VAL Chi-restraints excluded: chain h residue 383 GLU Chi-restraints excluded: chain h residue 385 VAL Chi-restraints excluded: chain h residue 416 THR Chi-restraints excluded: chain h residue 418 MET Chi-restraints excluded: chain h residue 522 GLU Chi-restraints excluded: chain p residue 196 GLU Chi-restraints excluded: chain p residue 229 GLU Chi-restraints excluded: chain q residue 14 PHE Chi-restraints excluded: chain q residue 62 ILE Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 65 THR Chi-restraints excluded: chain q residue 93 LYS Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 122 LEU Chi-restraints excluded: chain q residue 136 LYS Chi-restraints excluded: chain q residue 256 ILE Chi-restraints excluded: chain q residue 291 ILE Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 326 LYS Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 378 ILE Chi-restraints excluded: chain q residue 418 LYS Chi-restraints excluded: chain q residue 450 LYS Chi-restraints excluded: chain q residue 458 VAL Chi-restraints excluded: chain q residue 475 LEU Chi-restraints excluded: chain q residue 499 VAL Chi-restraints excluded: chain q residue 512 ILE Chi-restraints excluded: chain z residue 45 MET Chi-restraints excluded: chain z residue 54 LYS Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 201 HIS Chi-restraints excluded: chain z residue 306 LEU Chi-restraints excluded: chain z residue 328 LEU Chi-restraints excluded: chain z residue 424 ARG Chi-restraints excluded: chain z residue 430 ASN Chi-restraints excluded: chain z residue 468 ASP Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 530 CYS Chi-restraints excluded: chain z residue 535 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 903 random chunks: chunk 791 optimal weight: 0.0040 chunk 833 optimal weight: 5.9990 chunk 760 optimal weight: 8.9990 chunk 811 optimal weight: 7.9990 chunk 488 optimal weight: 6.9990 chunk 353 optimal weight: 3.9990 chunk 636 optimal weight: 0.0670 chunk 248 optimal weight: 10.0000 chunk 732 optimal weight: 0.4980 chunk 767 optimal weight: 3.9990 chunk 808 optimal weight: 5.9990 overall best weight: 1.7134 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 209 HIS B 172 HIS D 251 ASN D 384 ASN D 395 HIS D 496 HIS ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 353 HIS G 24 ASN ** G 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 567 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 305 GLN ** H 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 526 ASN ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 58 HIS Q 271 GLN ** Q 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 543 GLN ** T 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 131 GLN ** T 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 298 ASN Z 526 ASN ** b 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 420 GLN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 499 GLN e 142 HIS ** e 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 353 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 21 GLN ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 141 HIS ** q 311 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 198 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7313 moved from start: 0.7109 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 71141 Z= 0.249 Angle : 0.681 14.363 96039 Z= 0.332 Chirality : 0.045 0.342 11394 Planarity : 0.004 0.071 12309 Dihedral : 6.763 139.191 9840 Min Nonbonded Distance : 1.803 Molprobity Statistics. All-atom Clashscore : 13.68 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.50 % Favored : 95.47 % Rotamer: Outliers : 4.60 % Allowed : 26.75 % Favored : 68.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.02 % Twisted Proline : 0.39 % 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: -0.20 (0.09), residues: 9049 helix: 0.89 (0.08), residues: 4416 sheet: -0.76 (0.16), residues: 1083 loop : -1.17 (0.10), residues: 3550 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP G 560 HIS 0.009 0.001 HIS A 209 PHE 0.038 0.002 PHE d 169 TYR 0.034 0.002 TYR q 437 ARG 0.015 0.001 ARG h 160 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3140 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 2785 time to evaluate : 6.214 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 3 GLN cc_start: 0.8491 (pt0) cc_final: 0.8113 (pt0) REVERT: A 50 ASP cc_start: 0.7191 (p0) cc_final: 0.6852 (p0) REVERT: A 56 ASP cc_start: 0.7023 (t0) cc_final: 0.6475 (t0) REVERT: A 60 PHE cc_start: 0.8677 (p90) cc_final: 0.8447 (p90) REVERT: A 81 LYS cc_start: 0.8258 (mmtp) cc_final: 0.7700 (mttp) REVERT: A 85 GLU cc_start: 0.7637 (mt-10) cc_final: 0.7373 (mt-10) REVERT: A 90 GLN cc_start: 0.8529 (tp40) cc_final: 0.8294 (tp40) REVERT: A 92 ARG cc_start: 0.8625 (OUTLIER) cc_final: 0.8422 (ttp80) REVERT: A 93 GLU cc_start: 0.7569 (mt-10) cc_final: 0.7137 (mt-10) REVERT: A 98 THR cc_start: 0.8411 (m) cc_final: 0.7732 (p) REVERT: A 107 GLU cc_start: 0.7502 (tp30) cc_final: 0.6873 (tp30) REVERT: A 130 ARG cc_start: 0.7881 (mtt-85) cc_final: 0.7588 (mtp85) REVERT: A 179 MET cc_start: 0.7525 (ptm) cc_final: 0.7164 (ptm) REVERT: A 182 ASP cc_start: 0.7469 (m-30) cc_final: 0.7027 (m-30) REVERT: A 211 LYS cc_start: 0.8220 (mtmt) cc_final: 0.7908 (mtmm) REVERT: A 225 ASN cc_start: 0.8634 (t0) cc_final: 0.8207 (t0) REVERT: A 226 CYS cc_start: 0.8005 (m) cc_final: 0.7660 (m) REVERT: A 253 LYS cc_start: 0.8281 (mtpt) cc_final: 0.7897 (mtpt) REVERT: A 261 GLN cc_start: 0.7216 (tt0) cc_final: 0.6952 (tt0) REVERT: A 271 GLU cc_start: 0.7350 (tt0) cc_final: 0.6863 (tt0) REVERT: A 283 GLU cc_start: 0.7400 (mt-10) cc_final: 0.7112 (mt-10) REVERT: A 288 ILE cc_start: 0.8584 (tt) cc_final: 0.8376 (mt) REVERT: A 303 ASP cc_start: 0.7252 (OUTLIER) cc_final: 0.6945 (p0) REVERT: A 312 GLU cc_start: 0.7496 (mt-10) cc_final: 0.7062 (mt-10) REVERT: A 314 LYS cc_start: 0.8693 (mttt) cc_final: 0.8318 (mmmm) REVERT: A 325 ASP cc_start: 0.7673 (p0) cc_final: 0.7247 (p0) REVERT: A 331 ARG cc_start: 0.8282 (mtp85) cc_final: 0.7816 (ttt-90) REVERT: A 357 LEU cc_start: 0.7926 (mt) cc_final: 0.7652 (mp) REVERT: A 365 LYS cc_start: 0.8216 (tppt) cc_final: 0.7912 (tppt) REVERT: A 368 ASP cc_start: 0.7407 (t0) cc_final: 0.6884 (t0) REVERT: A 379 LYS cc_start: 0.8408 (tptm) cc_final: 0.7949 (mmmm) REVERT: A 391 ASN cc_start: 0.7566 (p0) cc_final: 0.7285 (p0) REVERT: A 396 ASP cc_start: 0.7701 (m-30) cc_final: 0.7347 (t0) REVERT: A 397 GLU cc_start: 0.7445 (tm-30) cc_final: 0.6864 (tm-30) REVERT: A 399 GLU cc_start: 0.7461 (tt0) cc_final: 0.7117 (tt0) REVERT: A 401 SER cc_start: 0.8432 (p) cc_final: 0.8090 (p) REVERT: A 404 ASP cc_start: 0.7422 (OUTLIER) cc_final: 0.7129 (t0) REVERT: A 450 GLU cc_start: 0.7906 (mm-30) cc_final: 0.7461 (mm-30) REVERT: A 456 LEU cc_start: 0.8494 (OUTLIER) cc_final: 0.8223 (mm) REVERT: A 476 LYS cc_start: 0.8395 (mttt) cc_final: 0.8042 (mmmm) REVERT: A 491 ASP cc_start: 0.7555 (t0) cc_final: 0.7186 (t0) REVERT: A 495 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7641 (tpm-80) REVERT: A 529 LYS cc_start: 0.7728 (mttt) cc_final: 0.6341 (mtmm) REVERT: A 533 GLU cc_start: 0.7374 (mm-30) cc_final: 0.6790 (mm-30) REVERT: A 536 VAL cc_start: 0.8290 (t) cc_final: 0.8061 (t) REVERT: A 542 ASP cc_start: 0.7891 (t0) cc_final: 0.7112 (t0) REVERT: A 544 MET cc_start: 0.7064 (tpp) cc_final: 0.6311 (tpp) REVERT: B 13 GLU cc_start: 0.6845 (mt-10) cc_final: 0.6313 (mp0) REVERT: B 19 ARG cc_start: 0.8500 (ttm110) cc_final: 0.8269 (ttm-80) REVERT: B 31 ASP cc_start: 0.7591 (m-30) cc_final: 0.7093 (m-30) REVERT: B 84 GLN cc_start: 0.8644 (tp40) cc_final: 0.8315 (tp-100) REVERT: B 86 ASP cc_start: 0.7188 (m-30) cc_final: 0.6746 (m-30) REVERT: B 101 GLU cc_start: 0.7695 (tp30) cc_final: 0.7298 (tp30) REVERT: B 104 ARG cc_start: 0.8135 (ttm-80) cc_final: 0.7789 (ttm110) REVERT: B 105 GLU cc_start: 0.7768 (tp30) cc_final: 0.7303 (tp30) REVERT: B 108 LYS cc_start: 0.7946 (ptpp) cc_final: 0.7722 (mtmm) REVERT: B 109 LEU cc_start: 0.8417 (mm) cc_final: 0.8177 (mp) REVERT: B 111 ASP cc_start: 0.7730 (t0) cc_final: 0.7464 (t0) REVERT: B 112 GLN cc_start: 0.7666 (tm-30) cc_final: 0.7434 (tm-30) REVERT: B 151 GLU cc_start: 0.7573 (tt0) cc_final: 0.7271 (tt0) REVERT: B 154 ILE cc_start: 0.8393 (OUTLIER) cc_final: 0.8162 (mm) REVERT: B 164 LYS cc_start: 0.8794 (mmmm) cc_final: 0.8475 (mppt) REVERT: B 170 LYS cc_start: 0.8153 (pttp) cc_final: 0.7710 (ptmt) REVERT: B 254 SER cc_start: 0.8244 (t) cc_final: 0.7937 (p) REVERT: B 263 LYS cc_start: 0.8554 (tppp) cc_final: 0.8271 (tppp) REVERT: B 270 LYS cc_start: 0.8338 (tttm) cc_final: 0.8044 (ttmm) REVERT: B 315 GLU cc_start: 0.7332 (tp30) cc_final: 0.6944 (tp30) REVERT: B 321 THR cc_start: 0.8909 (OUTLIER) cc_final: 0.8556 (p) REVERT: B 344 GLU cc_start: 0.7032 (tt0) cc_final: 0.6715 (tt0) REVERT: B 351 GLN cc_start: 0.7342 (OUTLIER) cc_final: 0.7025 (mp10) REVERT: B 355 LYS cc_start: 0.8256 (tttp) cc_final: 0.7904 (ttmm) REVERT: B 386 ASP cc_start: 0.6819 (m-30) cc_final: 0.6545 (m-30) REVERT: B 408 GLU cc_start: 0.7787 (mp0) cc_final: 0.7271 (tp30) REVERT: B 418 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6816 (mm-30) REVERT: B 518 ARG cc_start: 0.7627 (mtp85) cc_final: 0.7287 (mtp85) REVERT: D 11 PHE cc_start: 0.7794 (t80) cc_final: 0.7513 (t80) REVERT: D 13 ASN cc_start: 0.8058 (t0) cc_final: 0.7319 (t0) REVERT: D 15 GLU cc_start: 0.7396 (mt-10) cc_final: 0.6999 (mm-30) REVERT: D 26 ILE cc_start: 0.8349 (mm) cc_final: 0.8085 (mt) REVERT: D 39 LEU cc_start: 0.8296 (OUTLIER) cc_final: 0.7859 (tt) REVERT: D 42 LYS cc_start: 0.8045 (mmtt) cc_final: 0.7746 (mmtp) REVERT: D 44 MET cc_start: 0.7555 (mmm) cc_final: 0.7017 (mmm) REVERT: D 47 MET cc_start: 0.7108 (ttp) cc_final: 0.6411 (ttp) REVERT: D 52 ARG cc_start: 0.8031 (mpp80) cc_final: 0.7706 (mtm-85) REVERT: D 57 ILE cc_start: 0.8882 (OUTLIER) cc_final: 0.8575 (pt) REVERT: D 71 LEU cc_start: 0.8344 (mt) cc_final: 0.8100 (mt) REVERT: D 80 GLU cc_start: 0.7063 (mt-10) cc_final: 0.6733 (mp0) REVERT: D 88 GLU cc_start: 0.7827 (tp30) cc_final: 0.7556 (tp30) REVERT: D 122 ASP cc_start: 0.7439 (m-30) cc_final: 0.7093 (t0) REVERT: D 130 ARG cc_start: 0.8162 (tpt90) cc_final: 0.7943 (tpt170) REVERT: D 137 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7261 (mt-10) REVERT: D 148 GLU cc_start: 0.6651 (mt-10) cc_final: 0.6436 (mt-10) REVERT: D 231 LYS cc_start: 0.8430 (pttm) cc_final: 0.8033 (ptmm) REVERT: D 238 GLN cc_start: 0.8360 (tt0) cc_final: 0.7956 (mt0) REVERT: D 249 GLU cc_start: 0.7654 (pt0) cc_final: 0.7428 (pt0) REVERT: D 262 LYS cc_start: 0.7913 (mttt) cc_final: 0.7571 (mmtm) REVERT: D 265 LYS cc_start: 0.8397 (mttt) cc_final: 0.7688 (tppt) REVERT: D 268 ARG cc_start: 0.7589 (ttp-170) cc_final: 0.6885 (ttp-170) REVERT: D 279 LYS cc_start: 0.8495 (mmmt) cc_final: 0.7884 (tppp) REVERT: D 282 LYS cc_start: 0.8440 (pttm) cc_final: 0.8207 (ptpp) REVERT: D 290 LYS cc_start: 0.7781 (mttp) cc_final: 0.7432 (mtpp) REVERT: D 317 GLU cc_start: 0.7459 (tm-30) cc_final: 0.6150 (tm-30) REVERT: D 318 ARG cc_start: 0.8093 (ttt180) cc_final: 0.7849 (ttt-90) REVERT: D 319 GLU cc_start: 0.7626 (mm-30) cc_final: 0.6807 (mm-30) REVERT: D 320 GLU cc_start: 0.7374 (mt-10) cc_final: 0.6717 (mt-10) REVERT: D 321 ILE cc_start: 0.8618 (tt) cc_final: 0.8193 (mm) REVERT: D 322 GLU cc_start: 0.8115 (tt0) cc_final: 0.7761 (tp30) REVERT: D 326 LYS cc_start: 0.8684 (ttmm) cc_final: 0.8118 (tptt) REVERT: D 331 LYS cc_start: 0.8222 (mttt) cc_final: 0.7743 (mtpp) REVERT: D 348 ASP cc_start: 0.6752 (m-30) cc_final: 0.6279 (m-30) REVERT: D 350 VAL cc_start: 0.8691 (t) cc_final: 0.8314 (p) REVERT: D 389 GLU cc_start: 0.7156 (tp30) cc_final: 0.6625 (tp30) REVERT: D 401 ILE cc_start: 0.8045 (mm) cc_final: 0.7797 (mt) REVERT: D 410 LEU cc_start: 0.8429 (OUTLIER) cc_final: 0.8176 (pp) REVERT: D 418 GLU cc_start: 0.7181 (mp0) cc_final: 0.6742 (mp0) REVERT: D 420 GLU cc_start: 0.7504 (tp30) cc_final: 0.7024 (tp30) REVERT: D 427 LYS cc_start: 0.8600 (tttt) cc_final: 0.8025 (ttpp) REVERT: D 441 GLN cc_start: 0.7843 (tp40) cc_final: 0.7336 (tp40) REVERT: D 456 GLU cc_start: 0.7632 (tp30) cc_final: 0.6790 (tp30) REVERT: D 471 SER cc_start: 0.8296 (m) cc_final: 0.7765 (p) REVERT: D 472 LYS cc_start: 0.8203 (mmtt) cc_final: 0.7676 (mmmm) REVERT: D 477 GLU cc_start: 0.7118 (mm-30) cc_final: 0.6603 (mm-30) REVERT: D 480 ASP cc_start: 0.7356 (OUTLIER) cc_final: 0.7025 (m-30) REVERT: D 485 ARG cc_start: 0.7024 (ptt-90) cc_final: 0.6734 (ttp-110) REVERT: D 497 ILE cc_start: 0.8040 (mt) cc_final: 0.7692 (mm) REVERT: D 513 GLU cc_start: 0.7622 (mt-10) cc_final: 0.7275 (mt-10) REVERT: E 39 LYS cc_start: 0.8069 (mttm) cc_final: 0.7627 (ptpp) REVERT: E 48 LYS cc_start: 0.8146 (mmmt) cc_final: 0.7926 (mmmm) REVERT: E 83 ILE cc_start: 0.8618 (mt) cc_final: 0.8195 (pt) REVERT: E 95 GLU cc_start: 0.7112 (tt0) cc_final: 0.6718 (tt0) REVERT: E 142 HIS cc_start: 0.8126 (t70) cc_final: 0.7653 (t70) REVERT: E 151 ASP cc_start: 0.6871 (m-30) cc_final: 0.6240 (m-30) REVERT: E 152 GLU cc_start: 0.7493 (mm-30) cc_final: 0.7004 (mm-30) REVERT: E 160 LYS cc_start: 0.7844 (ttpp) cc_final: 0.7471 (ttpp) REVERT: E 199 ARG cc_start: 0.7297 (ttt180) cc_final: 0.7087 (ttt180) REVERT: E 206 GLU cc_start: 0.7204 (mm-30) cc_final: 0.6990 (mm-30) REVERT: E 212 MET cc_start: 0.2115 (ptm) cc_final: 0.1898 (ptm) REVERT: E 226 MET cc_start: 0.6785 (mmm) cc_final: 0.6579 (mmm) REVERT: E 234 ILE cc_start: 0.7085 (tt) cc_final: 0.6865 (tt) REVERT: E 243 VAL cc_start: 0.8392 (OUTLIER) cc_final: 0.7984 (p) REVERT: E 248 ASP cc_start: 0.7152 (p0) cc_final: 0.6803 (p0) REVERT: E 284 LYS cc_start: 0.8167 (ptmt) cc_final: 0.7925 (ptmm) REVERT: E 286 LYS cc_start: 0.7872 (mtmt) cc_final: 0.7282 (mtmm) REVERT: E 293 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7320 (mm-30) REVERT: E 295 TYR cc_start: 0.8486 (t80) cc_final: 0.7840 (t80) REVERT: E 307 LYS cc_start: 0.7932 (ttmm) cc_final: 0.7128 (mmmm) REVERT: E 308 GLU cc_start: 0.7907 (tt0) cc_final: 0.7460 (tt0) REVERT: E 311 ASP cc_start: 0.7397 (m-30) cc_final: 0.6646 (m-30) REVERT: E 328 ASP cc_start: 0.7759 (t70) cc_final: 0.7291 (t0) REVERT: E 330 GLU cc_start: 0.7650 (mt-10) cc_final: 0.6872 (mt-10) REVERT: E 350 GLU cc_start: 0.7880 (mm-30) cc_final: 0.7610 (mm-30) REVERT: E 352 GLU cc_start: 0.7176 (tt0) cc_final: 0.6846 (tt0) REVERT: E 365 ARG cc_start: 0.7530 (ptt180) cc_final: 0.7067 (ptm-80) REVERT: E 371 LYS cc_start: 0.8454 (tppp) cc_final: 0.8140 (tppt) REVERT: E 402 LYS cc_start: 0.8445 (mtmt) cc_final: 0.8143 (mtmt) REVERT: E 420 GLU cc_start: 0.6918 (mt-10) cc_final: 0.6614 (mt-10) REVERT: E 421 ARG cc_start: 0.7307 (ptp90) cc_final: 0.6757 (mtm110) REVERT: E 449 THR cc_start: 0.8344 (t) cc_final: 0.8020 (t) REVERT: E 457 GLU cc_start: 0.7487 (mm-30) cc_final: 0.6886 (mm-30) REVERT: E 461 GLN cc_start: 0.8220 (tm-30) cc_final: 0.7008 (tm-30) REVERT: E 466 GLN cc_start: 0.8155 (tt0) cc_final: 0.7500 (pm20) REVERT: E 523 LYS cc_start: 0.8167 (mttt) cc_final: 0.7281 (mttp) REVERT: E 528 VAL cc_start: 0.7804 (t) cc_final: 0.7484 (m) REVERT: E 534 LYS cc_start: 0.8273 (mmpt) cc_final: 0.7987 (mmpt) REVERT: G 8 MET cc_start: 0.6224 (pmm) cc_final: 0.5648 (pmm) REVERT: G 16 THR cc_start: 0.7976 (p) cc_final: 0.7719 (t) REVERT: G 67 GLU cc_start: 0.7595 (mm-30) cc_final: 0.7045 (mm-30) REVERT: G 69 ASP cc_start: 0.7771 (t0) cc_final: 0.7473 (t0) REVERT: G 80 GLU cc_start: 0.7271 (mm-30) cc_final: 0.6643 (mm-30) REVERT: G 86 ASP cc_start: 0.8063 (t0) cc_final: 0.7501 (t0) REVERT: G 110 TYR cc_start: 0.8327 (m-10) cc_final: 0.7543 (m-10) REVERT: G 115 ASN cc_start: 0.8224 (t0) cc_final: 0.7831 (t0) REVERT: G 116 ILE cc_start: 0.8444 (mt) cc_final: 0.8142 (tt) REVERT: G 127 LYS cc_start: 0.7980 (mppt) cc_final: 0.7705 (mmtm) REVERT: G 137 LYS cc_start: 0.8019 (ttpp) cc_final: 0.7716 (ttpp) REVERT: G 151 MET cc_start: 0.7862 (mmt) cc_final: 0.7569 (mmm) REVERT: G 152 LYS cc_start: 0.8212 (mttt) cc_final: 0.7548 (mttm) REVERT: G 156 GLN cc_start: 0.8084 (pp30) cc_final: 0.7544 (mt0) REVERT: G 171 MET cc_start: 0.7694 (mmp) cc_final: 0.7322 (mmp) REVERT: G 173 GLU cc_start: 0.7594 (tp30) cc_final: 0.6224 (tp30) REVERT: G 177 ASP cc_start: 0.7602 (m-30) cc_final: 0.5606 (m-30) REVERT: G 183 ARG cc_start: 0.7881 (tmt170) cc_final: 0.7629 (ptm-80) REVERT: G 221 LYS cc_start: 0.8054 (OUTLIER) cc_final: 0.7759 (tppp) REVERT: G 234 MET cc_start: 0.7961 (mmt) cc_final: 0.7374 (mmt) REVERT: G 241 PRO cc_start: 0.8877 (Cg_endo) cc_final: 0.8641 (Cg_exo) REVERT: G 243 VAL cc_start: 0.8558 (t) cc_final: 0.8257 (m) REVERT: G 260 ASN cc_start: 0.8277 (t0) cc_final: 0.7811 (t0) REVERT: G 264 GLU cc_start: 0.8064 (mt-10) cc_final: 0.7829 (mt-10) REVERT: G 265 LYS cc_start: 0.8913 (mppt) cc_final: 0.8403 (mmmm) REVERT: G 266 GLU cc_start: 0.7412 (pm20) cc_final: 0.6876 (pm20) REVERT: G 279 GLN cc_start: 0.7552 (mm110) cc_final: 0.6591 (mm110) REVERT: G 287 ILE cc_start: 0.8527 (mt) cc_final: 0.8315 (tp) REVERT: G 299 LYS cc_start: 0.8060 (mmtm) cc_final: 0.7806 (mmmm) REVERT: G 309 LEU cc_start: 0.8018 (mt) cc_final: 0.7527 (mm) REVERT: G 321 LYS cc_start: 0.6866 (mtpt) cc_final: 0.6560 (ptpp) REVERT: G 451 GLU cc_start: 0.7762 (tp30) cc_final: 0.7136 (tp30) REVERT: G 454 ARG cc_start: 0.7828 (mtm110) cc_final: 0.7452 (mtm110) REVERT: G 464 ARG cc_start: 0.7957 (mtm180) cc_final: 0.7572 (mtp85) REVERT: G 480 GLU cc_start: 0.7864 (mp0) cc_final: 0.7603 (mp0) REVERT: G 486 LYS cc_start: 0.7989 (mmtt) cc_final: 0.7758 (tptt) REVERT: G 503 GLN cc_start: 0.7583 (tm-30) cc_final: 0.6451 (tm-30) REVERT: G 509 MET cc_start: 0.8231 (mmt) cc_final: 0.7852 (mmt) REVERT: G 526 ARG cc_start: 0.7828 (ptt180) cc_final: 0.7418 (ptt180) REVERT: G 552 VAL cc_start: 0.8775 (t) cc_final: 0.8469 (m) REVERT: G 561 GLU cc_start: 0.7102 (mt-10) cc_final: 0.6466 (mt-10) REVERT: G 563 GLU cc_start: 0.6925 (tm-30) cc_final: 0.6625 (tm-30) REVERT: G 578 CYS cc_start: 0.7724 (m) cc_final: 0.7331 (m) REVERT: H 18 ASP cc_start: 0.7984 (t0) cc_final: 0.7753 (t0) REVERT: H 21 GLN cc_start: 0.7214 (mt0) cc_final: 0.6765 (mt0) REVERT: H 63 SER cc_start: 0.8223 (t) cc_final: 0.7310 (m) REVERT: H 71 LYS cc_start: 0.7900 (tppp) cc_final: 0.7638 (ttmm) REVERT: H 74 ASP cc_start: 0.6820 (t0) cc_final: 0.6160 (t0) REVERT: H 111 GLU cc_start: 0.7606 (mp0) cc_final: 0.6485 (mp0) REVERT: H 122 SER cc_start: 0.8217 (m) cc_final: 0.7702 (p) REVERT: H 181 MET cc_start: 0.7767 (ppp) cc_final: 0.7026 (ppp) REVERT: H 203 LYS cc_start: 0.8415 (mmtp) cc_final: 0.8033 (mmtm) REVERT: H 216 ASN cc_start: 0.7840 (t0) cc_final: 0.7627 (t0) REVERT: H 221 LYS cc_start: 0.7706 (tttt) cc_final: 0.7100 (ttmm) REVERT: H 240 LYS cc_start: 0.8409 (mtpt) cc_final: 0.7902 (mtpp) REVERT: H 260 ARG cc_start: 0.7926 (mtt90) cc_final: 0.7686 (ttm170) REVERT: H 280 GLU cc_start: 0.7699 (tp30) cc_final: 0.6943 (tp30) REVERT: H 284 GLN cc_start: 0.7959 (mt0) cc_final: 0.7304 (mt0) REVERT: H 301 ASP cc_start: 0.6431 (m-30) cc_final: 0.5938 (m-30) REVERT: H 326 VAL cc_start: 0.8263 (t) cc_final: 0.7917 (p) REVERT: H 356 GLN cc_start: 0.7518 (tp40) cc_final: 0.6927 (tp40) REVERT: H 360 GLU cc_start: 0.7235 (mt-10) cc_final: 0.6623 (mp0) REVERT: H 370 GLN cc_start: 0.7779 (pp30) cc_final: 0.7464 (pp30) REVERT: H 372 LYS cc_start: 0.8478 (mmmt) cc_final: 0.8110 (mmmm) REVERT: H 391 ARG cc_start: 0.8019 (mtt90) cc_final: 0.7076 (mtt90) REVERT: H 419 GLU cc_start: 0.6884 (mm-30) cc_final: 0.6535 (mm-30) REVERT: H 421 SER cc_start: 0.8719 (m) cc_final: 0.8138 (t) REVERT: H 422 LYS cc_start: 0.7103 (tttt) cc_final: 0.6448 (ttmt) REVERT: H 429 LYS cc_start: 0.8604 (ttpt) cc_final: 0.8172 (ttpt) REVERT: H 452 GLN cc_start: 0.7863 (tp-100) cc_final: 0.6997 (tp-100) REVERT: H 453 LEU cc_start: 0.8650 (tp) cc_final: 0.8254 (mt) REVERT: H 455 GLU cc_start: 0.7558 (mt-10) cc_final: 0.7304 (mt-10) REVERT: H 463 GLU cc_start: 0.7349 (tt0) cc_final: 0.6904 (tt0) REVERT: H 467 LYS cc_start: 0.8366 (mmmm) cc_final: 0.7882 (mtpp) REVERT: H 482 VAL cc_start: 0.8709 (t) cc_final: 0.8438 (m) REVERT: H 487 ASN cc_start: 0.7938 (t0) cc_final: 0.7639 (t0) REVERT: Q 77 ILE cc_start: 0.8479 (mm) cc_final: 0.8278 (mt) REVERT: Q 90 GLU cc_start: 0.7231 (tp30) cc_final: 0.6975 (tp30) REVERT: Q 140 LYS cc_start: 0.8085 (ttmm) cc_final: 0.7783 (ttmm) REVERT: Q 141 GLU cc_start: 0.7453 (mm-30) cc_final: 0.7091 (mm-30) REVERT: Q 144 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7359 (mm-30) REVERT: Q 161 LYS cc_start: 0.8359 (mttt) cc_final: 0.8121 (ttmt) REVERT: Q 164 LYS cc_start: 0.8365 (ttpp) cc_final: 0.7922 (mtpp) REVERT: Q 169 SER cc_start: 0.8522 (m) cc_final: 0.8106 (p) REVERT: Q 180 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7751 (mm-30) REVERT: Q 217 LEU cc_start: 0.9026 (tp) cc_final: 0.8737 (tp) REVERT: Q 224 LYS cc_start: 0.8808 (mmtt) cc_final: 0.8418 (mmmt) REVERT: Q 254 LEU cc_start: 0.7826 (mt) cc_final: 0.7548 (mm) REVERT: Q 287 MET cc_start: 0.7249 (mmm) cc_final: 0.6960 (mmm) REVERT: Q 288 MET cc_start: 0.7931 (mmt) cc_final: 0.7503 (mmp) REVERT: Q 293 ASP cc_start: 0.7564 (m-30) cc_final: 0.7044 (m-30) REVERT: Q 325 SER cc_start: 0.7410 (OUTLIER) cc_final: 0.6918 (t) REVERT: Q 330 ARG cc_start: 0.7737 (mtp180) cc_final: 0.7490 (ttm170) REVERT: Q 333 CYS cc_start: 0.7885 (m) cc_final: 0.7407 (p) REVERT: Q 355 VAL cc_start: 0.7816 (t) cc_final: 0.7589 (p) REVERT: Q 359 LYS cc_start: 0.8035 (mmmt) cc_final: 0.7588 (mmtt) REVERT: Q 396 ASP cc_start: 0.7016 (t0) cc_final: 0.6472 (t0) REVERT: Q 429 GLU cc_start: 0.7969 (tp30) cc_final: 0.7369 (tp30) REVERT: Q 465 GLU cc_start: 0.7334 (tm-30) cc_final: 0.6683 (tm-30) REVERT: Q 470 ASP cc_start: 0.6976 (t0) cc_final: 0.6065 (t0) REVERT: Q 473 GLU cc_start: 0.7372 (pm20) cc_final: 0.6429 (pm20) REVERT: Q 496 TYR cc_start: 0.8353 (m-10) cc_final: 0.7979 (m-80) REVERT: Q 518 TYR cc_start: 0.8443 (m-80) cc_final: 0.7469 (m-80) REVERT: T 3 GLU cc_start: 0.7234 (pp20) cc_final: 0.6730 (pp20) REVERT: T 11 GLN cc_start: 0.8061 (tm-30) cc_final: 0.7629 (tm-30) REVERT: T 21 TRP cc_start: 0.8164 (m100) cc_final: 0.7666 (m100) REVERT: T 33 ASN cc_start: 0.7678 (m110) cc_final: 0.7322 (m110) REVERT: T 62 ARG cc_start: 0.8518 (ptp90) cc_final: 0.7698 (ptm160) REVERT: T 99 ASN cc_start: 0.8197 (t160) cc_final: 0.7953 (t160) REVERT: T 101 TRP cc_start: 0.8149 (t60) cc_final: 0.7373 (t60) REVERT: T 111 GLU cc_start: 0.7217 (mm-30) cc_final: 0.6924 (mm-30) REVERT: T 134 GLN cc_start: 0.6923 (mt0) cc_final: 0.6331 (mt0) REVERT: T 152 ILE cc_start: 0.8262 (mt) cc_final: 0.7960 (mm) REVERT: T 170 LEU cc_start: 0.8534 (mm) cc_final: 0.8201 (mm) REVERT: T 181 GLU cc_start: 0.7390 (tp30) cc_final: 0.7118 (tp30) REVERT: T 208 TYR cc_start: 0.7832 (OUTLIER) cc_final: 0.7518 (t80) REVERT: T 227 ASN cc_start: 0.7779 (t0) cc_final: 0.7408 (t0) REVERT: T 241 ARG cc_start: 0.7004 (mtm110) cc_final: 0.6730 (mtm180) REVERT: T 253 LEU cc_start: 0.8600 (mt) cc_final: 0.8247 (mt) REVERT: T 288 GLU cc_start: 0.7754 (tp30) cc_final: 0.7340 (tp30) REVERT: T 307 ASN cc_start: 0.7737 (m-40) cc_final: 0.7494 (m-40) REVERT: T 316 PHE cc_start: 0.7740 (m-10) cc_final: 0.7537 (m-80) REVERT: T 327 GLU cc_start: 0.7455 (mt-10) cc_final: 0.7057 (mt-10) REVERT: T 376 GLU cc_start: 0.7371 (mm-30) cc_final: 0.7040 (mm-30) REVERT: T 380 ARG cc_start: 0.7679 (mtm110) cc_final: 0.7098 (mtm110) REVERT: T 384 GLN cc_start: 0.8042 (mm-40) cc_final: 0.7702 (mm-40) REVERT: T 403 MET cc_start: 0.7556 (ppp) cc_final: 0.7267 (ppp) REVERT: T 404 ASP cc_start: 0.7654 (m-30) cc_final: 0.7098 (m-30) REVERT: T 405 GLU cc_start: 0.7242 (tp30) cc_final: 0.6896 (tp30) REVERT: T 412 GLU cc_start: 0.7719 (tt0) cc_final: 0.7452 (tt0) REVERT: Z 14 ARG cc_start: 0.8060 (ptp-170) cc_final: 0.7814 (mtm180) REVERT: Z 31 SER cc_start: 0.8375 (t) cc_final: 0.8021 (p) REVERT: Z 45 MET cc_start: 0.7550 (mtm) cc_final: 0.7338 (mtt) REVERT: Z 68 ILE cc_start: 0.8287 (OUTLIER) cc_final: 0.8063 (mt) REVERT: Z 85 GLU cc_start: 0.7643 (tt0) cc_final: 0.7083 (tt0) REVERT: Z 120 ASP cc_start: 0.7418 (t0) cc_final: 0.6914 (t0) REVERT: Z 128 GLU cc_start: 0.7240 (mm-30) cc_final: 0.6711 (mm-30) REVERT: Z 131 LYS cc_start: 0.7820 (mttt) cc_final: 0.7558 (mmmm) REVERT: Z 155 ARG cc_start: 0.7746 (mtp85) cc_final: 0.7242 (ttm-80) REVERT: Z 174 VAL cc_start: 0.8147 (t) cc_final: 0.7921 (m) REVERT: Z 175 THR cc_start: 0.7927 (m) cc_final: 0.7500 (t) REVERT: Z 176 ASP cc_start: 0.8047 (m-30) cc_final: 0.7368 (m-30) REVERT: Z 205 LYS cc_start: 0.8664 (mppt) cc_final: 0.8372 (mtmm) REVERT: Z 206 ASP cc_start: 0.7849 (m-30) cc_final: 0.7549 (m-30) REVERT: Z 224 MET cc_start: 0.8080 (OUTLIER) cc_final: 0.7618 (mtp) REVERT: Z 261 LYS cc_start: 0.7989 (tttt) cc_final: 0.7329 (ttmt) REVERT: Z 275 LYS cc_start: 0.7988 (mmmm) cc_final: 0.7743 (tppp) REVERT: Z 298 GLN cc_start: 0.7335 (tt0) cc_final: 0.7119 (tt0) REVERT: Z 302 ASP cc_start: 0.7254 (t70) cc_final: 0.6965 (t70) REVERT: Z 325 MET cc_start: 0.7395 (mmp) cc_final: 0.6970 (mmp) REVERT: Z 341 GLU cc_start: 0.7511 (mp0) cc_final: 0.6956 (mp0) REVERT: Z 374 LYS cc_start: 0.8193 (mmtt) cc_final: 0.7925 (mmtt) REVERT: Z 392 LYS cc_start: 0.8187 (OUTLIER) cc_final: 0.7879 (tptp) REVERT: Z 441 LYS cc_start: 0.8544 (mmtt) cc_final: 0.8236 (mmmt) REVERT: Z 445 GLU cc_start: 0.7192 (tp30) cc_final: 0.6575 (tp30) REVERT: Z 449 GLU cc_start: 0.7548 (tt0) cc_final: 0.7163 (tt0) REVERT: Z 452 LEU cc_start: 0.8337 (OUTLIER) cc_final: 0.8109 (tp) REVERT: Z 468 ASP cc_start: 0.7886 (m-30) cc_final: 0.7635 (m-30) REVERT: Z 477 LEU cc_start: 0.8494 (mm) cc_final: 0.8290 (mm) REVERT: Z 492 ASP cc_start: 0.7792 (t0) cc_final: 0.7500 (p0) REVERT: Z 495 ILE cc_start: 0.8374 (pt) cc_final: 0.7897 (pt) REVERT: a 40 VAL cc_start: 0.7826 (OUTLIER) cc_final: 0.7538 (t) REVERT: a 52 MET cc_start: 0.7572 (ptp) cc_final: 0.7239 (ptp) REVERT: a 89 GLN cc_start: 0.7863 (tm-30) cc_final: 0.7248 (tm-30) REVERT: a 93 GLU cc_start: 0.6415 (OUTLIER) cc_final: 0.6088 (mp0) REVERT: a 107 GLU cc_start: 0.7426 (tp30) cc_final: 0.6949 (tp30) REVERT: a 130 ARG cc_start: 0.7914 (mtp85) cc_final: 0.7544 (mmt180) REVERT: a 173 SER cc_start: 0.7929 (p) cc_final: 0.7430 (m) REVERT: a 211 LYS cc_start: 0.7963 (OUTLIER) cc_final: 0.7531 (mmtm) REVERT: a 219 VAL cc_start: 0.8040 (t) cc_final: 0.7527 (p) REVERT: a 252 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.7677 (pt0) REVERT: a 269 GLN cc_start: 0.7630 (mp10) cc_final: 0.7298 (mp10) REVERT: a 273 ILE cc_start: 0.8320 (pt) cc_final: 0.8063 (tp) REVERT: a 283 GLU cc_start: 0.7452 (mt-10) cc_final: 0.7206 (mt-10) REVERT: a 286 LYS cc_start: 0.7865 (mmmm) cc_final: 0.7474 (mmtm) REVERT: a 294 GLN cc_start: 0.8260 (mp10) cc_final: 0.7769 (mp10) REVERT: a 309 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7210 (mm-30) REVERT: a 323 LYS cc_start: 0.8506 (tppp) cc_final: 0.8184 (tptp) REVERT: a 324 GLU cc_start: 0.7984 (mt-10) cc_final: 0.7606 (mt-10) REVERT: a 350 PHE cc_start: 0.8501 (t80) cc_final: 0.7877 (t80) REVERT: a 351 GLU cc_start: 0.7289 (tt0) cc_final: 0.6842 (tt0) REVERT: a 352 SER cc_start: 0.8794 (m) cc_final: 0.8407 (p) REVERT: a 360 GLU cc_start: 0.7331 (tt0) cc_final: 0.6939 (tt0) REVERT: a 372 ILE cc_start: 0.9000 (mt) cc_final: 0.8692 (mm) REVERT: a 379 LYS cc_start: 0.8028 (OUTLIER) cc_final: 0.7710 (ttmm) REVERT: a 396 ASP cc_start: 0.7220 (m-30) cc_final: 0.6786 (m-30) REVERT: a 397 GLU cc_start: 0.7280 (tp30) cc_final: 0.6352 (tp30) REVERT: a 399 GLU cc_start: 0.7247 (tt0) cc_final: 0.7010 (tt0) REVERT: a 410 LYS cc_start: 0.8417 (ttpt) cc_final: 0.8110 (ttpp) REVERT: a 417 ASN cc_start: 0.7814 (p0) cc_final: 0.7542 (p0) REVERT: a 418 VAL cc_start: 0.8694 (m) cc_final: 0.8398 (p) REVERT: a 444 GLU cc_start: 0.7405 (mt-10) cc_final: 0.7116 (mt-10) REVERT: a 472 GLU cc_start: 0.7626 (mt-10) cc_final: 0.7132 (mt-10) REVERT: a 476 LYS cc_start: 0.7618 (mtmt) cc_final: 0.7276 (mmmm) REVERT: a 499 ASN cc_start: 0.7232 (OUTLIER) cc_final: 0.6721 (p0) REVERT: a 511 ASP cc_start: 0.7647 (t0) cc_final: 0.7175 (t0) REVERT: a 512 GLU cc_start: 0.6249 (mm-30) cc_final: 0.5911 (mm-30) REVERT: a 517 VAL cc_start: 0.8830 (OUTLIER) cc_final: 0.8537 (m) REVERT: a 532 LEU cc_start: 0.8388 (tt) cc_final: 0.8125 (tt) REVERT: a 540 ARG cc_start: 0.7644 (mmm-85) cc_final: 0.7025 (mtp85) REVERT: a 548 ASP cc_start: 0.8264 (p0) cc_final: 0.7932 (p0) REVERT: b 5 ILE cc_start: 0.8674 (tp) cc_final: 0.8324 (tp) REVERT: b 31 ASP cc_start: 0.7441 (p0) cc_final: 0.7085 (p0) REVERT: b 55 MET cc_start: 0.7423 (ttp) cc_final: 0.7191 (ttp) REVERT: b 81 SER cc_start: 0.8212 (OUTLIER) cc_final: 0.7691 (p) REVERT: b 85 ASP cc_start: 0.7804 (t0) cc_final: 0.7548 (t0) REVERT: b 101 GLU cc_start: 0.7562 (mm-30) cc_final: 0.7221 (mm-30) REVERT: b 105 GLU cc_start: 0.7676 (mm-30) cc_final: 0.7330 (mt-10) REVERT: b 114 LYS cc_start: 0.8576 (tppt) cc_final: 0.8190 (mttm) REVERT: b 124 TYR cc_start: 0.8386 (m-10) cc_final: 0.7930 (m-80) REVERT: b 132 LEU cc_start: 0.8226 (mt) cc_final: 0.7951 (mm) REVERT: b 133 ASP cc_start: 0.7836 (t70) cc_final: 0.7418 (t0) REVERT: b 158 LYS cc_start: 0.8370 (mttp) cc_final: 0.7930 (mttp) REVERT: b 169 ASP cc_start: 0.7755 (m-30) cc_final: 0.7450 (p0) REVERT: b 175 GLU cc_start: 0.7253 (OUTLIER) cc_final: 0.6664 (tp30) REVERT: b 191 GLU cc_start: 0.7529 (mt-10) cc_final: 0.6998 (mt-10) REVERT: b 205 ASP cc_start: 0.7656 (m-30) cc_final: 0.7018 (m-30) REVERT: b 213 ILE cc_start: 0.8763 (tt) cc_final: 0.8562 (pt) REVERT: b 232 LEU cc_start: 0.8203 (tp) cc_final: 0.7889 (tt) REVERT: b 239 ASP cc_start: 0.7348 (p0) cc_final: 0.7089 (p0) REVERT: b 249 LYS cc_start: 0.7514 (mmmt) cc_final: 0.7177 (mmmt) REVERT: b 251 LYS cc_start: 0.7882 (mmmt) cc_final: 0.7582 (mmtm) REVERT: b 257 LYS cc_start: 0.8001 (pttp) cc_final: 0.7730 (ptpt) REVERT: b 270 LYS cc_start: 0.8393 (tptp) cc_final: 0.7979 (ttmm) REVERT: b 275 LYS cc_start: 0.8555 (ttmt) cc_final: 0.8216 (ttmm) REVERT: b 282 ASN cc_start: 0.7779 (m-40) cc_final: 0.7428 (m110) REVERT: b 293 TYR cc_start: 0.8527 (t80) cc_final: 0.8044 (t80) REVERT: b 312 GLU cc_start: 0.7860 (pt0) cc_final: 0.7576 (pt0) REVERT: b 315 GLU cc_start: 0.7253 (tp30) cc_final: 0.6647 (tp30) REVERT: b 319 LEU cc_start: 0.8981 (mt) cc_final: 0.8527 (mp) REVERT: b 324 GLU cc_start: 0.6871 (pm20) cc_final: 0.6187 (pm20) REVERT: b 375 GLN cc_start: 0.6864 (mm-40) cc_final: 0.6563 (mm-40) REVERT: b 393 GLN cc_start: 0.8235 (mm110) cc_final: 0.7937 (mp10) REVERT: b 416 ASP cc_start: 0.8376 (t0) cc_final: 0.8053 (t0) REVERT: b 433 PHE cc_start: 0.8277 (t80) cc_final: 0.7857 (t80) REVERT: b 439 GLN cc_start: 0.8051 (mm110) cc_final: 0.7806 (tp40) REVERT: b 454 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.7470 (mm-30) REVERT: b 458 LYS cc_start: 0.7818 (mttt) cc_final: 0.7537 (mtpp) REVERT: b 460 ARG cc_start: 0.7856 (ttt180) cc_final: 0.7544 (ttt180) REVERT: b 473 ASP cc_start: 0.7488 (t0) cc_final: 0.7262 (t0) REVERT: b 476 ASN cc_start: 0.8068 (t0) cc_final: 0.7700 (t0) REVERT: b 495 ARG cc_start: 0.8155 (ttt90) cc_final: 0.7520 (ttm170) REVERT: d 22 LYS cc_start: 0.7980 (mmmm) cc_final: 0.7651 (mmtt) REVERT: d 36 ARG cc_start: 0.7602 (ttp80) cc_final: 0.7265 (ttm-80) REVERT: d 44 MET cc_start: 0.8245 (mmm) cc_final: 0.7619 (mmm) REVERT: d 45 ASP cc_start: 0.6520 (t0) cc_final: 0.6150 (t0) REVERT: d 55 ILE cc_start: 0.8462 (tp) cc_final: 0.8201 (mt) REVERT: d 58 SER cc_start: 0.7471 (t) cc_final: 0.7157 (p) REVERT: d 66 LYS cc_start: 0.8278 (mtpt) cc_final: 0.7900 (mtmm) REVERT: d 176 ASP cc_start: 0.7602 (m-30) cc_final: 0.7170 (m-30) REVERT: d 179 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.8082 (mm) REVERT: d 206 ASP cc_start: 0.7785 (m-30) cc_final: 0.7510 (m-30) REVERT: d 210 ILE cc_start: 0.8367 (mm) cc_final: 0.8006 (mt) REVERT: d 234 ILE cc_start: 0.8366 (mp) cc_final: 0.7910 (mm) REVERT: d 262 LYS cc_start: 0.7387 (mttt) cc_final: 0.7085 (ttmm) REVERT: d 279 LYS cc_start: 0.8414 (tptt) cc_final: 0.8050 (tppt) REVERT: d 295 ASP cc_start: 0.7143 (t0) cc_final: 0.6887 (t70) REVERT: d 299 ASP cc_start: 0.7641 (m-30) cc_final: 0.7293 (m-30) REVERT: d 331 LYS cc_start: 0.7860 (mmmt) cc_final: 0.7639 (mmmm) REVERT: d 333 ILE cc_start: 0.8343 (mm) cc_final: 0.7833 (mm) REVERT: d 336 ILE cc_start: 0.8832 (OUTLIER) cc_final: 0.8492 (tp) REVERT: d 337 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7257 (mm-30) REVERT: d 383 ASN cc_start: 0.7621 (t0) cc_final: 0.7287 (p0) REVERT: d 384 ASN cc_start: 0.6909 (t0) cc_final: 0.6122 (t0) REVERT: d 387 ILE cc_start: 0.8640 (mt) cc_final: 0.8215 (tp) REVERT: d 389 GLU cc_start: 0.7207 (tp30) cc_final: 0.6457 (tp30) REVERT: d 427 LYS cc_start: 0.8724 (tttt) cc_final: 0.8070 (mmmm) REVERT: d 461 ASN cc_start: 0.8160 (t0) cc_final: 0.7152 (t0) REVERT: d 465 VAL cc_start: 0.7979 (t) cc_final: 0.7673 (m) REVERT: d 467 THR cc_start: 0.7754 (m) cc_final: 0.7210 (p) REVERT: d 468 GLU cc_start: 0.7353 (mt-10) cc_final: 0.7077 (mt-10) REVERT: d 472 LYS cc_start: 0.7943 (mtpt) cc_final: 0.7631 (mtpp) REVERT: d 499 GLN cc_start: 0.7851 (pt0) cc_final: 0.7592 (pt0) REVERT: d 523 ASP cc_start: 0.7611 (m-30) cc_final: 0.7333 (m-30) REVERT: d 526 PHE cc_start: 0.8652 (m-80) cc_final: 0.8414 (m-80) REVERT: e 34 ASP cc_start: 0.6574 (t0) cc_final: 0.6304 (t0) REVERT: e 39 LYS cc_start: 0.8209 (mttt) cc_final: 0.7756 (mttt) REVERT: e 40 ARG cc_start: 0.8215 (OUTLIER) cc_final: 0.7757 (ttt-90) REVERT: e 42 HIS cc_start: 0.7978 (OUTLIER) cc_final: 0.6933 (p-80) REVERT: e 64 SER cc_start: 0.8866 (m) cc_final: 0.8477 (t) REVERT: e 82 THR cc_start: 0.8546 (t) cc_final: 0.8158 (p) REVERT: e 83 ILE cc_start: 0.8335 (tt) cc_final: 0.7925 (mt) REVERT: e 95 GLU cc_start: 0.7305 (mt-10) cc_final: 0.6974 (mt-10) REVERT: e 96 LEU cc_start: 0.8615 (mp) cc_final: 0.8345 (mt) REVERT: e 114 GLU cc_start: 0.7533 (tp30) cc_final: 0.7313 (tt0) REVERT: e 151 ASP cc_start: 0.7532 (t0) cc_final: 0.7185 (t0) REVERT: e 173 ASP cc_start: 0.7549 (t0) cc_final: 0.7191 (t0) REVERT: e 179 PHE cc_start: 0.8097 (OUTLIER) cc_final: 0.7137 (t80) REVERT: e 206 GLU cc_start: 0.7499 (mm-30) cc_final: 0.7292 (mm-30) REVERT: e 235 SER cc_start: 0.8673 (m) cc_final: 0.8437 (p) REVERT: e 243 VAL cc_start: 0.8387 (t) cc_final: 0.8021 (p) REVERT: e 247 LYS cc_start: 0.8853 (OUTLIER) cc_final: 0.8476 (mtmm) REVERT: e 248 ASP cc_start: 0.7277 (p0) cc_final: 0.6941 (p0) REVERT: e 268 LYS cc_start: 0.8484 (mmtt) cc_final: 0.8089 (mmtt) REVERT: e 280 LYS cc_start: 0.8219 (ptmm) cc_final: 0.7693 (pttt) REVERT: e 284 LYS cc_start: 0.8492 (ptmm) cc_final: 0.8094 (ttmt) REVERT: e 294 GLU cc_start: 0.7781 (tt0) cc_final: 0.7524 (tt0) REVERT: e 295 TYR cc_start: 0.8739 (t80) cc_final: 0.8474 (t80) REVERT: e 296 GLN cc_start: 0.7792 (mm110) cc_final: 0.7557 (mt0) REVERT: e 297 LYS cc_start: 0.8326 (ttmm) cc_final: 0.7920 (ttmm) REVERT: e 300 THR cc_start: 0.8271 (m) cc_final: 0.7942 (p) REVERT: e 314 LYS cc_start: 0.8199 (mmtp) cc_final: 0.7898 (tppp) REVERT: e 319 ASP cc_start: 0.8098 (t70) cc_final: 0.7842 (t0) REVERT: e 323 CYS cc_start: 0.7565 (m) cc_final: 0.7303 (t) REVERT: e 345 TRP cc_start: 0.8812 (m100) cc_final: 0.8364 (m100) REVERT: e 352 GLU cc_start: 0.7292 (tp30) cc_final: 0.6941 (tp30) REVERT: e 365 ARG cc_start: 0.6536 (ptm-80) cc_final: 0.5814 (ptt-90) REVERT: e 389 LYS cc_start: 0.8599 (ptpp) cc_final: 0.8036 (ptmm) REVERT: e 396 GLU cc_start: 0.7293 (mt-10) cc_final: 0.6379 (mt-10) REVERT: e 413 LYS cc_start: 0.7588 (tttm) cc_final: 0.7310 (tttm) REVERT: e 420 GLU cc_start: 0.7270 (mt-10) cc_final: 0.6951 (mt-10) REVERT: e 435 LYS cc_start: 0.8443 (ptmt) cc_final: 0.8161 (ptmm) REVERT: e 437 SER cc_start: 0.8468 (p) cc_final: 0.7997 (p) REVERT: e 456 GLU cc_start: 0.8135 (mt-10) cc_final: 0.7868 (mt-10) REVERT: e 457 GLU cc_start: 0.7833 (mm-30) cc_final: 0.7002 (mm-30) REVERT: e 460 LYS cc_start: 0.8681 (mtpt) cc_final: 0.8376 (mtpt) REVERT: e 467 TYR cc_start: 0.8391 (m-80) cc_final: 0.7712 (m-80) REVERT: e 470 ARG cc_start: 0.7873 (tpp80) cc_final: 0.7357 (mtp85) REVERT: e 490 ASP cc_start: 0.7549 (t0) cc_final: 0.7162 (t0) REVERT: e 509 ASN cc_start: 0.8148 (p0) cc_final: 0.7681 (p0) REVERT: e 520 ASN cc_start: 0.7673 (m-40) cc_final: 0.7425 (m-40) REVERT: e 522 MET cc_start: 0.8000 (mmm) cc_final: 0.7619 (mmm) REVERT: e 523 LYS cc_start: 0.8303 (OUTLIER) cc_final: 0.7645 (mmpt) REVERT: e 534 LYS cc_start: 0.8327 (tppp) cc_final: 0.7847 (mmmm) REVERT: e 551 ILE cc_start: 0.7961 (OUTLIER) cc_final: 0.7675 (mt) REVERT: e 557 SER cc_start: 0.8412 (t) cc_final: 0.7752 (p) REVERT: g 22 ILE cc_start: 0.7842 (mm) cc_final: 0.7539 (tp) REVERT: g 29 LYS cc_start: 0.7904 (tptm) cc_final: 0.6995 (tptm) REVERT: g 66 ARG cc_start: 0.8116 (tmm-80) cc_final: 0.7874 (ttp80) REVERT: g 72 HIS cc_start: 0.8274 (t-90) cc_final: 0.7992 (t70) REVERT: g 80 GLU cc_start: 0.7932 (mm-30) cc_final: 0.7629 (mm-30) REVERT: g 102 GLU cc_start: 0.7431 (tp30) cc_final: 0.6273 (tp30) REVERT: g 127 LYS cc_start: 0.8316 (mmtp) cc_final: 0.7944 (mmtp) REVERT: g 131 ASP cc_start: 0.7192 (m-30) cc_final: 0.6553 (m-30) REVERT: g 134 GLU cc_start: 0.7820 (tp30) cc_final: 0.7580 (tp30) REVERT: g 173 GLU cc_start: 0.7708 (mt-10) cc_final: 0.7498 (mt-10) REVERT: g 207 GLU cc_start: 0.7213 (tp30) cc_final: 0.6603 (tp30) REVERT: g 220 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.7714 (pp) REVERT: g 221 LYS cc_start: 0.8356 (mtmm) cc_final: 0.7745 (mtmm) REVERT: g 251 GLU cc_start: 0.7437 (OUTLIER) cc_final: 0.6867 (mt-10) REVERT: g 264 GLU cc_start: 0.7781 (tt0) cc_final: 0.7479 (tt0) REVERT: g 270 ASN cc_start: 0.8333 (OUTLIER) cc_final: 0.8006 (t0) REVERT: g 281 GLN cc_start: 0.7786 (mm-40) cc_final: 0.7413 (mm-40) REVERT: g 322 LYS cc_start: 0.6719 (tptp) cc_final: 0.6461 (tptp) REVERT: g 339 ARG cc_start: 0.7733 (mtp85) cc_final: 0.7501 (mtp85) REVERT: g 347 ASP cc_start: 0.7498 (t0) cc_final: 0.7237 (t0) REVERT: g 451 GLU cc_start: 0.7183 (tp30) cc_final: 0.6269 (tp30) REVERT: g 462 VAL cc_start: 0.8747 (OUTLIER) cc_final: 0.8412 (p) REVERT: g 490 LYS cc_start: 0.7983 (ttmm) cc_final: 0.7474 (ttmm) REVERT: g 492 LYS cc_start: 0.8680 (mmmt) cc_final: 0.8413 (mmmt) REVERT: g 499 GLN cc_start: 0.7930 (pp30) cc_final: 0.7467 (pp30) REVERT: g 503 GLN cc_start: 0.7186 (tp-100) cc_final: 0.6926 (tp-100) REVERT: g 507 ASP cc_start: 0.6974 (m-30) cc_final: 0.6435 (m-30) REVERT: g 534 LYS cc_start: 0.7901 (tppp) cc_final: 0.7399 (mmmm) REVERT: g 537 GLN cc_start: 0.7767 (mm-40) cc_final: 0.7457 (mm-40) REVERT: g 559 ILE cc_start: 0.8304 (mm) cc_final: 0.8032 (mt) REVERT: g 578 CYS cc_start: 0.7832 (m) cc_final: 0.7491 (m) REVERT: g 584 ASP cc_start: 0.7042 (p0) cc_final: 0.6502 (p0) REVERT: h 69 ILE cc_start: 0.8525 (mm) cc_final: 0.8300 (mt) REVERT: h 127 LYS cc_start: 0.8489 (tttm) cc_final: 0.8031 (ttmt) REVERT: h 155 ARG cc_start: 0.7864 (ttt-90) cc_final: 0.7432 (tpt170) REVERT: h 197 LYS cc_start: 0.8508 (mtpt) cc_final: 0.8094 (mtpt) REVERT: h 222 LYS cc_start: 0.8345 (tttp) cc_final: 0.8062 (tmtt) REVERT: h 230 GLU cc_start: 0.7659 (pt0) cc_final: 0.7333 (pt0) REVERT: h 238 ASN cc_start: 0.8118 (m-40) cc_final: 0.7823 (m-40) REVERT: h 247 GLU cc_start: 0.7729 (tt0) cc_final: 0.7479 (tt0) REVERT: h 272 ASP cc_start: 0.7675 (m-30) cc_final: 0.7265 (m-30) REVERT: h 274 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7101 (mm-30) REVERT: h 287 GLU cc_start: 0.7816 (mt-10) cc_final: 0.7575 (mt-10) REVERT: h 296 LYS cc_start: 0.8387 (mtpt) cc_final: 0.7988 (mtmp) REVERT: h 311 ASN cc_start: 0.8114 (p0) cc_final: 0.7769 (p0) REVERT: h 322 ASP cc_start: 0.7611 (m-30) cc_final: 0.7259 (m-30) REVERT: h 342 LYS cc_start: 0.7198 (tppp) cc_final: 0.6906 (tppp) REVERT: h 349 CYS cc_start: 0.8085 (m) cc_final: 0.7819 (m) REVERT: h 372 LYS cc_start: 0.8438 (mmtp) cc_final: 0.8224 (mmmm) REVERT: h 392 SER cc_start: 0.8099 (m) cc_final: 0.7642 (t) REVERT: h 444 LYS cc_start: 0.8342 (tppp) cc_final: 0.8065 (mtpp) REVERT: h 451 ARG cc_start: 0.7933 (ttm-80) cc_final: 0.7477 (ttm-80) REVERT: h 473 SER cc_start: 0.8240 (m) cc_final: 0.7873 (p) REVERT: h 501 LEU cc_start: 0.8266 (tp) cc_final: 0.8014 (tp) REVERT: h 512 GLU cc_start: 0.7058 (tt0) cc_final: 0.6692 (tt0) REVERT: h 521 ASP cc_start: 0.7781 (p0) cc_final: 0.7369 (p0) REVERT: p 77 GLU cc_start: 0.7436 (mm-30) cc_final: 0.6988 (mm-30) REVERT: p 106 GLU cc_start: 0.7461 (mt-10) cc_final: 0.6892 (mt-10) REVERT: p 147 LYS cc_start: 0.7606 (mmtt) cc_final: 0.7213 (mmtt) REVERT: p 170 VAL cc_start: 0.7767 (t) cc_final: 0.7241 (p) REVERT: p 179 GLU cc_start: 0.7864 (pt0) cc_final: 0.7561 (pt0) REVERT: p 196 GLU cc_start: 0.7041 (mt-10) cc_final: 0.6763 (tt0) REVERT: p 213 LYS cc_start: 0.8384 (mttt) cc_final: 0.8035 (mttt) REVERT: p 214 MET cc_start: 0.7627 (tpt) cc_final: 0.6898 (tpt) REVERT: p 215 GLU cc_start: 0.7912 (tt0) cc_final: 0.7690 (tm-30) REVERT: p 218 GLU cc_start: 0.7964 (mt-10) cc_final: 0.7598 (mt-10) REVERT: q 14 PHE cc_start: 0.8529 (OUTLIER) cc_final: 0.8164 (m-80) REVERT: q 92 GLN cc_start: 0.7815 (tt0) cc_final: 0.7420 (tt0) REVERT: q 93 LYS cc_start: 0.8582 (OUTLIER) cc_final: 0.8146 (tptp) REVERT: q 139 LEU cc_start: 0.8171 (mt) cc_final: 0.7922 (mm) REVERT: q 158 GLU cc_start: 0.7775 (tp30) cc_final: 0.7250 (tp30) REVERT: q 164 LYS cc_start: 0.7992 (tttm) cc_final: 0.7697 (tttm) REVERT: q 213 MET cc_start: 0.6933 (tpp) cc_final: 0.6583 (tpp) REVERT: q 224 LYS cc_start: 0.8513 (mttt) cc_final: 0.8176 (mtpt) REVERT: q 246 LYS cc_start: 0.7774 (mptt) cc_final: 0.7335 (mttp) REVERT: q 255 ASP cc_start: 0.7795 (m-30) cc_final: 0.7571 (m-30) REVERT: q 271 GLN cc_start: 0.8723 (tp40) cc_final: 0.8285 (tp40) REVERT: q 273 MET cc_start: 0.7883 (tpp) cc_final: 0.7335 (ttm) REVERT: q 278 LYS cc_start: 0.8322 (mmmm) cc_final: 0.7996 (mttm) REVERT: q 283 GLN cc_start: 0.8022 (tp40) cc_final: 0.7710 (tp40) REVERT: q 291 ILE cc_start: 0.8682 (mm) cc_final: 0.8301 (tt) REVERT: q 315 ARG cc_start: 0.7857 (tpp80) cc_final: 0.7615 (mmt90) REVERT: q 334 ARG cc_start: 0.7493 (mtm-85) cc_final: 0.6860 (mtm-85) REVERT: q 343 ARG cc_start: 0.7621 (mtm-85) cc_final: 0.7392 (mtm-85) REVERT: q 356 GLU cc_start: 0.7295 (tp30) cc_final: 0.6704 (tp30) REVERT: q 385 ILE cc_start: 0.7979 (tt) cc_final: 0.7581 (pt) REVERT: q 403 ASP cc_start: 0.7133 (m-30) cc_final: 0.6820 (m-30) REVERT: q 409 LYS cc_start: 0.8399 (tttp) cc_final: 0.8158 (tttp) REVERT: q 427 GLU cc_start: 0.6976 (mp0) cc_final: 0.6624 (mp0) REVERT: q 429 GLU cc_start: 0.7355 (mm-30) cc_final: 0.7106 (mm-30) REVERT: q 446 GLN cc_start: 0.8282 (tm-30) cc_final: 0.7806 (tm-30) REVERT: q 496 TYR cc_start: 0.8640 (m-80) cc_final: 0.8214 (m-80) REVERT: q 500 ASP cc_start: 0.7997 (t0) cc_final: 0.7642 (t0) REVERT: q 525 LYS cc_start: 0.8331 (mttt) cc_final: 0.8094 (mttm) REVERT: z 9 LYS cc_start: 0.8296 (mtpt) cc_final: 0.8064 (mttm) REVERT: z 14 ARG cc_start: 0.7654 (ptp90) cc_final: 0.7217 (ptm160) REVERT: z 15 ARG cc_start: 0.7584 (mtt90) cc_final: 0.7215 (ptp90) REVERT: z 60 LYS cc_start: 0.7135 (tptp) cc_final: 0.6612 (tptp) REVERT: z 100 GLU cc_start: 0.7581 (tp30) cc_final: 0.7143 (tp30) REVERT: z 107 ARG cc_start: 0.7732 (ttp-170) cc_final: 0.7491 (tmm-80) REVERT: z 128 GLU cc_start: 0.7556 (tp30) cc_final: 0.7200 (tp30) REVERT: z 131 LYS cc_start: 0.8400 (mmmt) cc_final: 0.7989 (mmmm) REVERT: z 151 LEU cc_start: 0.7948 (mt) cc_final: 0.7412 (mm) REVERT: z 169 VAL cc_start: 0.8573 (t) cc_final: 0.8366 (p) REVERT: z 193 MET cc_start: 0.7574 (mmm) cc_final: 0.7367 (mmp) REVERT: z 195 GLU cc_start: 0.6832 (tt0) cc_final: 0.6527 (tt0) REVERT: z 197 MET cc_start: 0.7483 (mmp) cc_final: 0.6942 (mmp) REVERT: z 211 LYS cc_start: 0.8395 (mmmm) cc_final: 0.8160 (mmmm) REVERT: z 221 HIS cc_start: 0.6987 (t-90) cc_final: 0.6753 (t-90) REVERT: z 227 ARG cc_start: 0.7853 (mmm-85) cc_final: 0.7566 (mtp-110) REVERT: z 230 ASN cc_start: 0.7901 (m-40) cc_final: 0.7545 (m-40) REVERT: z 241 GLU cc_start: 0.7528 (tt0) cc_final: 0.7196 (tt0) REVERT: z 244 LYS cc_start: 0.8669 (pttt) cc_final: 0.8315 (pttt) REVERT: z 245 THR cc_start: 0.7871 (m) cc_final: 0.7340 (t) REVERT: z 253 TYR cc_start: 0.8678 (p90) cc_final: 0.7829 (p90) REVERT: z 273 LYS cc_start: 0.8264 (pttp) cc_final: 0.7584 (mtmm) REVERT: z 283 GLU cc_start: 0.7555 (tp30) cc_final: 0.7089 (tp30) REVERT: z 307 ASP cc_start: 0.7830 (m-30) cc_final: 0.7002 (m-30) REVERT: z 311 LYS cc_start: 0.7332 (mttt) cc_final: 0.7054 (mttt) REVERT: z 321 LYS cc_start: 0.8095 (mptt) cc_final: 0.7496 (mtpp) REVERT: z 326 GLU cc_start: 0.7749 (tt0) cc_final: 0.7423 (tt0) REVERT: z 330 LEU cc_start: 0.8407 (mt) cc_final: 0.8172 (mt) REVERT: z 337 GLN cc_start: 0.7671 (mm-40) cc_final: 0.7197 (mm110) REVERT: z 346 GLN cc_start: 0.8287 (pt0) cc_final: 0.7859 (pm20) REVERT: z 347 ILE cc_start: 0.8739 (pt) cc_final: 0.8364 (pt) REVERT: z 357 GLU cc_start: 0.7320 (mt-10) cc_final: 0.6782 (mt-10) REVERT: z 369 GLU cc_start: 0.7455 (mm-30) cc_final: 0.6844 (mm-30) REVERT: z 393 ASP cc_start: 0.7858 (t0) cc_final: 0.7336 (t0) REVERT: z 396 ARG cc_start: 0.7337 (mtp-110) cc_final: 0.6971 (mtp-110) REVERT: z 400 ARG cc_start: 0.7821 (mmm160) cc_final: 0.7575 (mmm160) REVERT: z 408 ASP cc_start: 0.7602 (OUTLIER) cc_final: 0.6884 (p0) REVERT: z 426 LEU cc_start: 0.8166 (mt) cc_final: 0.7912 (mm) REVERT: z 441 LYS cc_start: 0.8047 (mttp) cc_final: 0.7560 (mptt) REVERT: z 442 THR cc_start: 0.8196 (m) cc_final: 0.7779 (t) REVERT: z 445 GLU cc_start: 0.7292 (tt0) cc_final: 0.6990 (tt0) REVERT: z 460 LYS cc_start: 0.8381 (mttt) cc_final: 0.8017 (ttpt) REVERT: z 475 ASP cc_start: 0.7161 (m-30) cc_final: 0.6786 (m-30) REVERT: z 479 ASP cc_start: 0.7742 (m-30) cc_final: 0.7475 (m-30) REVERT: z 500 ASP cc_start: 0.7094 (t0) cc_final: 0.6855 (t0) REVERT: z 535 ARG cc_start: 0.8612 (OUTLIER) cc_final: 0.8172 (ttp80) outliers start: 355 outliers final: 258 residues processed: 2947 average time/residue: 0.7284 time to fit residues: 3551.9815 Evaluate side-chains 3056 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 2752 time to evaluate : 6.210 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 54 VAL Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 89 GLN Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 92 ARG Chi-restraints excluded: chain A residue 197 LYS Chi-restraints excluded: chain A residue 287 LYS Chi-restraints excluded: chain A residue 303 ASP Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 404 ASP Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 456 LEU Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 495 ARG Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 154 ILE Chi-restraints excluded: chain B residue 181 ILE Chi-restraints excluded: chain B residue 182 LEU Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 217 LYS Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 351 GLN Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 381 GLU Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 413 LYS Chi-restraints excluded: chain B residue 437 LEU Chi-restraints excluded: chain B residue 463 ILE Chi-restraints excluded: chain D residue 39 LEU Chi-restraints excluded: chain D residue 45 ASP Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 94 THR Chi-restraints excluded: chain D residue 111 LEU Chi-restraints excluded: chain D residue 120 ILE Chi-restraints excluded: chain D residue 131 SER Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 199 LYS Chi-restraints excluded: chain D residue 200 VAL Chi-restraints excluded: chain D residue 233 LYS Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 264 LEU Chi-restraints excluded: chain D residue 277 LYS Chi-restraints excluded: chain D residue 360 ILE Chi-restraints excluded: chain D residue 367 ARG Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 410 LEU Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 474 GLU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 296 GLN Chi-restraints excluded: chain E residue 320 VAL Chi-restraints excluded: chain E residue 353 HIS Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 404 VAL Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 430 VAL Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 495 LEU Chi-restraints excluded: chain E residue 502 GLN Chi-restraints excluded: chain E residue 505 GLU Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain E residue 527 VAL Chi-restraints excluded: chain E residue 544 LEU Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 102 GLU Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 199 ASP Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 221 LYS Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 502 TYR Chi-restraints excluded: chain G residue 581 LEU Chi-restraints excluded: chain H residue 5 SER Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 94 VAL Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain H residue 142 GLU Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 277 LEU Chi-restraints excluded: chain H residue 314 CYS Chi-restraints excluded: chain H residue 355 MET Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 505 ASN Chi-restraints excluded: chain H residue 517 ILE Chi-restraints excluded: chain Q residue 28 ILE Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 117 LEU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 216 SER Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 325 SER Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain T residue 113 VAL Chi-restraints excluded: chain T residue 147 MET Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 198 GLU Chi-restraints excluded: chain T residue 208 TYR Chi-restraints excluded: chain T residue 224 ASP Chi-restraints excluded: chain T residue 251 ARG Chi-restraints excluded: chain T residue 256 ASN Chi-restraints excluded: chain T residue 298 ASN Chi-restraints excluded: chain T residue 415 MET Chi-restraints excluded: chain Z residue 9 LYS Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 113 VAL Chi-restraints excluded: chain Z residue 163 ASP Chi-restraints excluded: chain Z residue 166 LEU Chi-restraints excluded: chain Z residue 224 MET Chi-restraints excluded: chain Z residue 299 LYS Chi-restraints excluded: chain Z residue 306 LEU Chi-restraints excluded: chain Z residue 388 LEU Chi-restraints excluded: chain Z residue 392 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 462 SER Chi-restraints excluded: chain Z residue 503 ILE Chi-restraints excluded: chain a residue 20 ILE Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 47 VAL Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 142 GLU Chi-restraints excluded: chain a residue 149 ASP Chi-restraints excluded: chain a residue 189 THR Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 211 LYS Chi-restraints excluded: chain a residue 215 GLU Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 287 LYS Chi-restraints excluded: chain a residue 296 VAL Chi-restraints excluded: chain a residue 307 LEU Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 499 ASN Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain a residue 528 LEU Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 103 LEU Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 148 MET Chi-restraints excluded: chain b residue 165 ILE Chi-restraints excluded: chain b residue 175 GLU Chi-restraints excluded: chain b residue 196 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 384 LEU Chi-restraints excluded: chain b residue 401 VAL Chi-restraints excluded: chain b residue 420 GLN Chi-restraints excluded: chain b residue 437 LEU Chi-restraints excluded: chain b residue 454 GLU Chi-restraints excluded: chain d residue 47 MET Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 93 THR Chi-restraints excluded: chain d residue 145 SER Chi-restraints excluded: chain d residue 160 SER Chi-restraints excluded: chain d residue 179 LEU Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 264 LEU Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 292 ILE Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 342 ASP Chi-restraints excluded: chain d residue 349 LEU Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain e residue 40 ARG Chi-restraints excluded: chain e residue 42 HIS Chi-restraints excluded: chain e residue 145 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 200 PHE Chi-restraints excluded: chain e residue 212 MET Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 236 ASP Chi-restraints excluded: chain e residue 247 LYS Chi-restraints excluded: chain e residue 259 LEU Chi-restraints excluded: chain e residue 269 LEU Chi-restraints excluded: chain e residue 272 LEU Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 309 MET Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 336 LEU Chi-restraints excluded: chain e residue 404 VAL Chi-restraints excluded: chain e residue 412 ASN Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 440 VAL Chi-restraints excluded: chain e residue 495 LEU Chi-restraints excluded: chain e residue 523 LYS Chi-restraints excluded: chain e residue 524 GLU Chi-restraints excluded: chain e residue 551 ILE Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain g residue 19 GLN Chi-restraints excluded: chain g residue 55 LEU Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 181 THR Chi-restraints excluded: chain g residue 201 LYS Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 251 GLU Chi-restraints excluded: chain g residue 270 ASN Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 306 GLN Chi-restraints excluded: chain g residue 462 VAL Chi-restraints excluded: chain g residue 467 MET Chi-restraints excluded: chain g residue 480 GLU Chi-restraints excluded: chain g residue 527 LEU Chi-restraints excluded: chain g residue 586 ILE Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 60 THR Chi-restraints excluded: chain h residue 62 ILE Chi-restraints excluded: chain h residue 93 GLU Chi-restraints excluded: chain h residue 109 MET Chi-restraints excluded: chain h residue 161 CYS Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain h residue 249 GLU Chi-restraints excluded: chain h residue 261 VAL Chi-restraints excluded: chain h residue 385 VAL Chi-restraints excluded: chain h residue 399 ILE Chi-restraints excluded: chain h residue 416 THR Chi-restraints excluded: chain h residue 522 GLU 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 64 ILE Chi-restraints excluded: chain q residue 65 THR Chi-restraints excluded: chain q residue 93 LYS Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 136 LYS Chi-restraints excluded: chain q residue 256 ILE Chi-restraints excluded: chain q residue 293 ASP Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 326 LYS Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 378 ILE Chi-restraints excluded: chain q residue 418 LYS Chi-restraints excluded: chain q residue 450 LYS Chi-restraints excluded: chain q residue 458 VAL Chi-restraints excluded: chain q residue 475 LEU Chi-restraints excluded: chain q residue 499 VAL Chi-restraints excluded: chain q residue 512 ILE Chi-restraints excluded: chain z residue 45 MET Chi-restraints excluded: chain z residue 69 GLN Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 201 HIS Chi-restraints excluded: chain z residue 246 GLU Chi-restraints excluded: chain z residue 306 LEU Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 424 ARG Chi-restraints excluded: chain z residue 430 ASN Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 530 CYS Chi-restraints excluded: chain z residue 531 ASP Chi-restraints excluded: chain z residue 535 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 903 random chunks: chunk 532 optimal weight: 6.9990 chunk 857 optimal weight: 0.4980 chunk 523 optimal weight: 4.9990 chunk 406 optimal weight: 0.9990 chunk 596 optimal weight: 1.9990 chunk 899 optimal weight: 10.0000 chunk 827 optimal weight: 1.9990 chunk 716 optimal weight: 5.9990 chunk 74 optimal weight: 3.9990 chunk 553 optimal weight: 0.8980 chunk 439 optimal weight: 0.9980 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 209 HIS B 172 HIS ** B 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 384 ASN D 395 HIS ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 353 HIS G 24 ASN G 226 ASN ** G 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 567 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 58 GLN ** H 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 58 HIS Q 477 ASN Q 543 GLN T 14 ASN ** T 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 131 GLN ** T 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 526 ASN ** b 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 221 ASN ** b 304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 420 GLN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 238 GLN d 436 GLN ** e 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 353 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 21 GLN g 156 GLN ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 452 GLN q 39 HIS q 451 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7298 moved from start: 0.7184 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 71141 Z= 0.209 Angle : 0.679 12.630 96039 Z= 0.328 Chirality : 0.044 0.205 11394 Planarity : 0.004 0.071 12309 Dihedral : 6.652 139.464 9836 Min Nonbonded Distance : 1.803 Molprobity Statistics. All-atom Clashscore : 13.62 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.52 % Favored : 95.44 % Rotamer: Outliers : 4.17 % Allowed : 27.60 % Favored : 68.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.02 % Twisted Proline : 0.39 % 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: -0.11 (0.09), residues: 9049 helix: 0.97 (0.08), residues: 4405 sheet: -0.72 (0.16), residues: 1092 loop : -1.14 (0.10), residues: 3552 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP g 269 HIS 0.018 0.001 HIS E 353 PHE 0.038 0.001 PHE d 169 TYR 0.035 0.002 TYR q 437 ARG 0.012 0.001 ARG e 438 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18098 Ramachandran restraints generated. 9049 Oldfield, 0 Emsley, 9049 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3101 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 322 poor density : 2779 time to evaluate : 6.265 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 3 GLN cc_start: 0.8486 (pt0) cc_final: 0.8215 (pt0) REVERT: A 56 ASP cc_start: 0.7171 (t0) cc_final: 0.6661 (t0) REVERT: A 60 PHE cc_start: 0.8647 (p90) cc_final: 0.8436 (p90) REVERT: A 81 LYS cc_start: 0.8236 (mmtp) cc_final: 0.7662 (mttp) REVERT: A 85 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7382 (mt-10) REVERT: A 90 GLN cc_start: 0.8512 (tp40) cc_final: 0.8252 (tp40) REVERT: A 93 GLU cc_start: 0.7496 (mt-10) cc_final: 0.7052 (mt-10) REVERT: A 98 THR cc_start: 0.8385 (m) cc_final: 0.7712 (p) REVERT: A 107 GLU cc_start: 0.7524 (tp30) cc_final: 0.6876 (tp30) REVERT: A 130 ARG cc_start: 0.7863 (mtt-85) cc_final: 0.7587 (mtp85) REVERT: A 179 MET cc_start: 0.7505 (ptm) cc_final: 0.7124 (ptm) REVERT: A 182 ASP cc_start: 0.7506 (m-30) cc_final: 0.7068 (m-30) REVERT: A 211 LYS cc_start: 0.8168 (mtmt) cc_final: 0.7883 (mtmm) REVERT: A 225 ASN cc_start: 0.8627 (t0) cc_final: 0.8198 (t0) REVERT: A 226 CYS cc_start: 0.7988 (m) cc_final: 0.7651 (m) REVERT: A 253 LYS cc_start: 0.8261 (mtpt) cc_final: 0.7878 (mtpt) REVERT: A 261 GLN cc_start: 0.7150 (tt0) cc_final: 0.6868 (tt0) REVERT: A 271 GLU cc_start: 0.7335 (tt0) cc_final: 0.6846 (tt0) REVERT: A 272 GLN cc_start: 0.7853 (mt0) cc_final: 0.7649 (mt0) REVERT: A 283 GLU cc_start: 0.7382 (mt-10) cc_final: 0.7065 (mt-10) REVERT: A 288 ILE cc_start: 0.8576 (tt) cc_final: 0.8373 (mt) REVERT: A 303 ASP cc_start: 0.7230 (OUTLIER) cc_final: 0.6931 (p0) REVERT: A 312 GLU cc_start: 0.7509 (mt-10) cc_final: 0.7081 (mt-10) REVERT: A 314 LYS cc_start: 0.8673 (mttt) cc_final: 0.8320 (mmmm) REVERT: A 325 ASP cc_start: 0.7662 (p0) cc_final: 0.7270 (p0) REVERT: A 331 ARG cc_start: 0.8285 (mtp85) cc_final: 0.7810 (ttt-90) REVERT: A 351 GLU cc_start: 0.7856 (mm-30) cc_final: 0.7242 (mm-30) REVERT: A 357 LEU cc_start: 0.7927 (mt) cc_final: 0.7655 (mp) REVERT: A 365 LYS cc_start: 0.8159 (tppt) cc_final: 0.7912 (tptp) REVERT: A 379 LYS cc_start: 0.8405 (tptm) cc_final: 0.7939 (mmmm) REVERT: A 391 ASN cc_start: 0.7571 (p0) cc_final: 0.7284 (p0) REVERT: A 396 ASP cc_start: 0.7688 (m-30) cc_final: 0.7327 (t0) REVERT: A 397 GLU cc_start: 0.7417 (tm-30) cc_final: 0.6819 (tm-30) REVERT: A 399 GLU cc_start: 0.7445 (tt0) cc_final: 0.7101 (tt0) REVERT: A 401 SER cc_start: 0.8397 (p) cc_final: 0.8070 (p) REVERT: A 450 GLU cc_start: 0.7896 (mm-30) cc_final: 0.7448 (mm-30) REVERT: A 456 LEU cc_start: 0.8409 (OUTLIER) cc_final: 0.8039 (mm) REVERT: A 457 ILE cc_start: 0.7537 (tp) cc_final: 0.7312 (tp) REVERT: A 476 LYS cc_start: 0.8381 (mttt) cc_final: 0.8034 (mmmm) REVERT: A 491 ASP cc_start: 0.7574 (t0) cc_final: 0.7200 (t0) REVERT: A 493 LYS cc_start: 0.8514 (tttm) cc_final: 0.7890 (tmtm) REVERT: A 495 ARG cc_start: 0.7960 (OUTLIER) cc_final: 0.7656 (tpm-80) REVERT: A 529 LYS cc_start: 0.7707 (mttt) cc_final: 0.6337 (mtmm) REVERT: A 533 GLU cc_start: 0.7368 (mm-30) cc_final: 0.6760 (mm-30) REVERT: A 536 VAL cc_start: 0.8308 (t) cc_final: 0.8092 (t) REVERT: A 542 ASP cc_start: 0.7892 (t0) cc_final: 0.7116 (t0) REVERT: A 544 MET cc_start: 0.7060 (tpp) cc_final: 0.6309 (tpp) REVERT: B 19 ARG cc_start: 0.8474 (ttm110) cc_final: 0.8266 (ttm-80) REVERT: B 31 ASP cc_start: 0.7582 (m-30) cc_final: 0.7086 (m-30) REVERT: B 84 GLN cc_start: 0.8636 (tp40) cc_final: 0.8305 (tp-100) REVERT: B 86 ASP cc_start: 0.7174 (m-30) cc_final: 0.6734 (m-30) REVERT: B 101 GLU cc_start: 0.7667 (tp30) cc_final: 0.7268 (tp30) REVERT: B 104 ARG cc_start: 0.8125 (ttm-80) cc_final: 0.7777 (ttm110) REVERT: B 105 GLU cc_start: 0.7767 (tp30) cc_final: 0.7304 (tp30) REVERT: B 108 LYS cc_start: 0.7929 (ptpp) cc_final: 0.7705 (mtmm) REVERT: B 109 LEU cc_start: 0.8379 (mm) cc_final: 0.8160 (mp) REVERT: B 111 ASP cc_start: 0.7701 (t0) cc_final: 0.7446 (t0) REVERT: B 112 GLN cc_start: 0.7669 (tm-30) cc_final: 0.7387 (tm-30) REVERT: B 151 GLU cc_start: 0.7584 (tt0) cc_final: 0.7293 (tt0) REVERT: B 154 ILE cc_start: 0.8385 (OUTLIER) cc_final: 0.8163 (mm) REVERT: B 164 LYS cc_start: 0.8790 (mmmm) cc_final: 0.8498 (mppt) REVERT: B 170 LYS cc_start: 0.8139 (pttp) cc_final: 0.7691 (ptmt) REVERT: B 239 ASP cc_start: 0.7242 (p0) cc_final: 0.6960 (p0) REVERT: B 249 LYS cc_start: 0.8179 (tppp) cc_final: 0.7941 (tppp) REVERT: B 254 SER cc_start: 0.8248 (t) cc_final: 0.7937 (p) REVERT: B 263 LYS cc_start: 0.8521 (tppp) cc_final: 0.8267 (tppp) REVERT: B 270 LYS cc_start: 0.8325 (tttm) cc_final: 0.8034 (ttmm) REVERT: B 311 PHE cc_start: 0.7142 (p90) cc_final: 0.6917 (p90) REVERT: B 315 GLU cc_start: 0.7322 (tp30) cc_final: 0.6956 (tp30) REVERT: B 321 THR cc_start: 0.8910 (OUTLIER) cc_final: 0.8559 (p) REVERT: B 344 GLU cc_start: 0.7015 (tt0) cc_final: 0.6717 (tt0) REVERT: B 351 GLN cc_start: 0.7361 (OUTLIER) cc_final: 0.7042 (mp10) REVERT: B 355 LYS cc_start: 0.8259 (tttp) cc_final: 0.7914 (ttmm) REVERT: B 386 ASP cc_start: 0.6783 (m-30) cc_final: 0.6469 (m-30) REVERT: B 408 GLU cc_start: 0.7733 (mp0) cc_final: 0.7191 (tp30) REVERT: B 418 GLU cc_start: 0.7225 (mm-30) cc_final: 0.6807 (mm-30) REVERT: B 518 ARG cc_start: 0.7620 (mtp85) cc_final: 0.7285 (mtp85) REVERT: D 11 PHE cc_start: 0.7847 (t80) cc_final: 0.7540 (t80) REVERT: D 13 ASN cc_start: 0.7994 (t0) cc_final: 0.7246 (t0) REVERT: D 15 GLU cc_start: 0.7396 (mt-10) cc_final: 0.6989 (mm-30) REVERT: D 26 ILE cc_start: 0.8341 (mm) cc_final: 0.8063 (mt) REVERT: D 39 LEU cc_start: 0.8259 (OUTLIER) cc_final: 0.7870 (tt) REVERT: D 42 LYS cc_start: 0.8029 (mmtt) cc_final: 0.7742 (mmtp) REVERT: D 44 MET cc_start: 0.7559 (mmm) cc_final: 0.7013 (mmm) REVERT: D 47 MET cc_start: 0.7083 (ttp) cc_final: 0.6393 (ttp) REVERT: D 57 ILE cc_start: 0.8835 (OUTLIER) cc_final: 0.8566 (pt) REVERT: D 71 LEU cc_start: 0.8321 (mt) cc_final: 0.8081 (mt) REVERT: D 80 GLU cc_start: 0.6996 (mt-10) cc_final: 0.6685 (mp0) REVERT: D 88 GLU cc_start: 0.7822 (tp30) cc_final: 0.7538 (tp30) REVERT: D 137 GLU cc_start: 0.7545 (mt-10) cc_final: 0.7266 (mt-10) REVERT: D 148 GLU cc_start: 0.6647 (mt-10) cc_final: 0.6422 (mt-10) REVERT: D 149 GLN cc_start: 0.8057 (mm110) cc_final: 0.7805 (mm-40) REVERT: D 231 LYS cc_start: 0.8430 (pttm) cc_final: 0.8024 (ptmm) REVERT: D 238 GLN cc_start: 0.8339 (tt0) cc_final: 0.7942 (mt0) REVERT: D 262 LYS cc_start: 0.7948 (mttt) cc_final: 0.7554 (mmtm) REVERT: D 265 LYS cc_start: 0.8313 (mttt) cc_final: 0.7699 (tppt) REVERT: D 268 ARG cc_start: 0.7533 (ttp-170) cc_final: 0.6724 (ttp-170) REVERT: D 279 LYS cc_start: 0.8487 (mmmt) cc_final: 0.7880 (tppp) REVERT: D 282 LYS cc_start: 0.8451 (pttm) cc_final: 0.8223 (ptpp) REVERT: D 290 LYS cc_start: 0.7741 (mttp) cc_final: 0.7390 (mtpp) REVERT: D 295 ASP cc_start: 0.7044 (p0) cc_final: 0.6637 (p0) REVERT: D 317 GLU cc_start: 0.7444 (tm-30) cc_final: 0.6137 (tm-30) REVERT: D 318 ARG cc_start: 0.8093 (ttt180) cc_final: 0.7837 (ttt-90) REVERT: D 319 GLU cc_start: 0.7606 (mm-30) cc_final: 0.6788 (mm-30) REVERT: D 320 GLU cc_start: 0.7338 (mt-10) cc_final: 0.6689 (mt-10) REVERT: D 321 ILE cc_start: 0.8605 (tt) cc_final: 0.8188 (mm) REVERT: D 322 GLU cc_start: 0.8112 (tt0) cc_final: 0.7757 (tp30) REVERT: D 331 LYS cc_start: 0.8211 (mttt) cc_final: 0.7750 (mtpp) REVERT: D 401 ILE cc_start: 0.8023 (mm) cc_final: 0.7770 (mt) REVERT: D 410 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8164 (pp) REVERT: D 418 GLU cc_start: 0.7170 (mp0) cc_final: 0.6727 (mp0) REVERT: D 420 GLU cc_start: 0.7509 (tp30) cc_final: 0.7024 (tp30) REVERT: D 427 LYS cc_start: 0.8596 (tttt) cc_final: 0.8050 (ttpp) REVERT: D 441 GLN cc_start: 0.7842 (tp40) cc_final: 0.7355 (tp40) REVERT: D 456 GLU cc_start: 0.7659 (tp30) cc_final: 0.6850 (tp30) REVERT: D 472 LYS cc_start: 0.8179 (mmtt) cc_final: 0.7806 (mmmm) REVERT: D 477 GLU cc_start: 0.7118 (mm-30) cc_final: 0.6615 (mm-30) REVERT: D 480 ASP cc_start: 0.7334 (OUTLIER) cc_final: 0.6985 (m-30) REVERT: D 485 ARG cc_start: 0.7003 (ptt-90) cc_final: 0.6700 (ttp-110) REVERT: D 497 ILE cc_start: 0.7987 (mt) cc_final: 0.7665 (mm) REVERT: D 513 GLU cc_start: 0.7604 (mt-10) cc_final: 0.7259 (mt-10) REVERT: E 39 LYS cc_start: 0.8068 (mttm) cc_final: 0.7625 (ptpp) REVERT: E 48 LYS cc_start: 0.8098 (mmmt) cc_final: 0.7651 (mmmm) REVERT: E 83 ILE cc_start: 0.8597 (mt) cc_final: 0.8135 (pt) REVERT: E 84 THR cc_start: 0.8080 (p) cc_final: 0.7476 (m) REVERT: E 95 GLU cc_start: 0.7053 (tt0) cc_final: 0.6714 (tt0) REVERT: E 113 ASP cc_start: 0.7729 (p0) cc_final: 0.7393 (p0) REVERT: E 142 HIS cc_start: 0.8109 (t70) cc_final: 0.7631 (t70) REVERT: E 151 ASP cc_start: 0.6845 (m-30) cc_final: 0.6216 (m-30) REVERT: E 152 GLU cc_start: 0.7483 (mm-30) cc_final: 0.7161 (mm-30) REVERT: E 160 LYS cc_start: 0.7861 (ttpp) cc_final: 0.7468 (ttpp) REVERT: E 199 ARG cc_start: 0.7291 (ttt180) cc_final: 0.7044 (ttt180) REVERT: E 206 GLU cc_start: 0.7292 (mm-30) cc_final: 0.7040 (mm-30) REVERT: E 226 MET cc_start: 0.6796 (mmm) cc_final: 0.6592 (mmm) REVERT: E 243 VAL cc_start: 0.8430 (OUTLIER) cc_final: 0.8011 (p) REVERT: E 284 LYS cc_start: 0.8178 (ptmt) cc_final: 0.7943 (ptmm) REVERT: E 286 LYS cc_start: 0.7873 (mtmt) cc_final: 0.7350 (mtmm) REVERT: E 293 GLU cc_start: 0.7700 (mm-30) cc_final: 0.7301 (mm-30) REVERT: E 295 TYR cc_start: 0.8400 (t80) cc_final: 0.7831 (t80) REVERT: E 307 LYS cc_start: 0.7889 (ttmm) cc_final: 0.7075 (mmmm) REVERT: E 308 GLU cc_start: 0.7889 (tt0) cc_final: 0.7432 (tt0) REVERT: E 311 ASP cc_start: 0.7370 (m-30) cc_final: 0.6631 (m-30) REVERT: E 328 ASP cc_start: 0.7761 (t70) cc_final: 0.7351 (t0) REVERT: E 330 GLU cc_start: 0.7589 (mt-10) cc_final: 0.6994 (mt-10) REVERT: E 350 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7633 (mm-30) REVERT: E 352 GLU cc_start: 0.7259 (tt0) cc_final: 0.6913 (tt0) REVERT: E 365 ARG cc_start: 0.7451 (ptt180) cc_final: 0.6908 (ptm-80) REVERT: E 371 LYS cc_start: 0.8470 (tppp) cc_final: 0.8161 (tppt) REVERT: E 402 LYS cc_start: 0.8469 (mtmt) cc_final: 0.8186 (mtmt) REVERT: E 421 ARG cc_start: 0.7354 (ptp90) cc_final: 0.6810 (mtm110) REVERT: E 426 SER cc_start: 0.8090 (t) cc_final: 0.7801 (p) REVERT: E 449 THR cc_start: 0.8347 (t) cc_final: 0.8031 (t) REVERT: E 457 GLU cc_start: 0.7484 (mm-30) cc_final: 0.6834 (mm-30) REVERT: E 461 GLN cc_start: 0.8186 (tm-30) cc_final: 0.6990 (tm-30) REVERT: E 466 GLN cc_start: 0.8129 (tt0) cc_final: 0.7502 (pm20) REVERT: E 487 SER cc_start: 0.8292 (m) cc_final: 0.7954 (p) REVERT: E 523 LYS cc_start: 0.8125 (mttt) cc_final: 0.7655 (mttm) REVERT: E 528 VAL cc_start: 0.7635 (t) cc_final: 0.7283 (m) REVERT: E 534 LYS cc_start: 0.8268 (mmpt) cc_final: 0.8002 (mmpt) REVERT: G 8 MET cc_start: 0.6226 (pmm) cc_final: 0.5675 (pmm) REVERT: G 16 THR cc_start: 0.7937 (p) cc_final: 0.7705 (t) REVERT: G 18 ARG cc_start: 0.7767 (mmm-85) cc_final: 0.7536 (ttm-80) REVERT: G 67 GLU cc_start: 0.7551 (mm-30) cc_final: 0.7025 (mm-30) REVERT: G 69 ASP cc_start: 0.7762 (t0) cc_final: 0.7472 (t0) REVERT: G 78 MET cc_start: 0.7433 (tpp) cc_final: 0.7175 (mmm) REVERT: G 80 GLU cc_start: 0.7152 (mm-30) cc_final: 0.6550 (mm-30) REVERT: G 86 ASP cc_start: 0.8047 (t0) cc_final: 0.7486 (t0) REVERT: G 110 TYR cc_start: 0.8326 (m-10) cc_final: 0.7502 (m-10) REVERT: G 115 ASN cc_start: 0.8226 (t0) cc_final: 0.7846 (t0) REVERT: G 116 ILE cc_start: 0.8428 (mt) cc_final: 0.8140 (tt) REVERT: G 127 LYS cc_start: 0.7948 (mppt) cc_final: 0.7605 (mmmt) REVERT: G 137 LYS cc_start: 0.8053 (ttpp) cc_final: 0.7755 (ttpp) REVERT: G 152 LYS cc_start: 0.8191 (mttt) cc_final: 0.7483 (mttm) REVERT: G 156 GLN cc_start: 0.8072 (pp30) cc_final: 0.7529 (mt0) REVERT: G 171 MET cc_start: 0.7671 (mmp) cc_final: 0.7296 (mmp) REVERT: G 173 GLU cc_start: 0.7587 (tp30) cc_final: 0.6206 (tp30) REVERT: G 177 ASP cc_start: 0.7577 (m-30) cc_final: 0.5571 (m-30) REVERT: G 183 ARG cc_start: 0.7879 (tmt170) cc_final: 0.7638 (ptm-80) REVERT: G 234 MET cc_start: 0.7977 (mmt) cc_final: 0.7450 (mmt) REVERT: G 241 PRO cc_start: 0.8891 (Cg_endo) cc_final: 0.8659 (Cg_exo) REVERT: G 243 VAL cc_start: 0.8600 (t) cc_final: 0.8283 (m) REVERT: G 248 CYS cc_start: 0.8443 (p) cc_final: 0.8192 (p) REVERT: G 260 ASN cc_start: 0.8173 (t0) cc_final: 0.7733 (t0) REVERT: G 264 GLU cc_start: 0.8062 (mt-10) cc_final: 0.7806 (mt-10) REVERT: G 265 LYS cc_start: 0.8946 (mppt) cc_final: 0.8430 (mmmm) REVERT: G 266 GLU cc_start: 0.7387 (pm20) cc_final: 0.6857 (pm20) REVERT: G 279 GLN cc_start: 0.7511 (mm110) cc_final: 0.6477 (mm110) REVERT: G 299 LYS cc_start: 0.8051 (mmtm) cc_final: 0.7775 (mmmm) REVERT: G 309 LEU cc_start: 0.8010 (mt) cc_final: 0.7535 (mm) REVERT: G 321 LYS cc_start: 0.6846 (mtpt) cc_final: 0.6560 (ptpp) REVERT: G 343 LEU cc_start: 0.8346 (OUTLIER) cc_final: 0.8031 (tt) REVERT: G 446 LYS cc_start: 0.8005 (mmmt) cc_final: 0.7748 (tptt) REVERT: G 451 GLU cc_start: 0.7750 (tp30) cc_final: 0.7157 (tp30) REVERT: G 454 ARG cc_start: 0.7806 (mtm110) cc_final: 0.7446 (mtm110) REVERT: G 464 ARG cc_start: 0.7914 (mtm180) cc_final: 0.7558 (mtp85) REVERT: G 480 GLU cc_start: 0.7865 (mp0) cc_final: 0.7579 (mp0) REVERT: G 486 LYS cc_start: 0.7970 (mmtt) cc_final: 0.7755 (tptt) REVERT: G 503 GLN cc_start: 0.7591 (tm-30) cc_final: 0.6545 (tm-30) REVERT: G 509 MET cc_start: 0.8208 (mmt) cc_final: 0.7817 (mmt) REVERT: G 526 ARG cc_start: 0.7801 (ptt180) cc_final: 0.7432 (ptt180) REVERT: G 552 VAL cc_start: 0.8811 (t) cc_final: 0.8519 (m) REVERT: G 561 GLU cc_start: 0.7138 (mt-10) cc_final: 0.6779 (mt-10) REVERT: G 563 GLU cc_start: 0.6942 (tm-30) cc_final: 0.6598 (tm-30) REVERT: G 578 CYS cc_start: 0.7707 (m) cc_final: 0.7309 (m) REVERT: H 18 ASP cc_start: 0.7959 (t0) cc_final: 0.7738 (t0) REVERT: H 21 GLN cc_start: 0.7183 (mt0) cc_final: 0.6756 (mt0) REVERT: H 63 SER cc_start: 0.8193 (t) cc_final: 0.7270 (m) REVERT: H 71 LYS cc_start: 0.7847 (tppp) cc_final: 0.7599 (ttmm) REVERT: H 74 ASP cc_start: 0.6902 (t0) cc_final: 0.6261 (t0) REVERT: H 90 GLN cc_start: 0.7799 (tp40) cc_final: 0.7363 (mm-40) REVERT: H 111 GLU cc_start: 0.7579 (mp0) cc_final: 0.6786 (mp0) REVERT: H 122 SER cc_start: 0.8267 (m) cc_final: 0.7730 (p) REVERT: H 143 LEU cc_start: 0.8277 (tp) cc_final: 0.8067 (tp) REVERT: H 169 LYS cc_start: 0.8282 (mttp) cc_final: 0.8027 (mmtm) REVERT: H 181 MET cc_start: 0.7753 (ppp) cc_final: 0.7067 (ppp) REVERT: H 203 LYS cc_start: 0.8369 (mmtp) cc_final: 0.8105 (mmtp) REVERT: H 221 LYS cc_start: 0.7733 (tttt) cc_final: 0.7112 (ttmm) REVERT: H 240 LYS cc_start: 0.8404 (mtpt) cc_final: 0.7913 (mtpp) REVERT: H 260 ARG cc_start: 0.7927 (mtt90) cc_final: 0.7522 (ttm170) REVERT: H 280 GLU cc_start: 0.7648 (tp30) cc_final: 0.6948 (tp30) REVERT: H 284 GLN cc_start: 0.7909 (mt0) cc_final: 0.7297 (mt0) REVERT: H 295 SER cc_start: 0.8011 (m) cc_final: 0.7420 (p) REVERT: H 299 ILE cc_start: 0.8723 (mt) cc_final: 0.8412 (pt) REVERT: H 306 PHE cc_start: 0.7769 (t80) cc_final: 0.7562 (t80) REVERT: H 324 ASN cc_start: 0.7613 (m-40) cc_final: 0.7254 (m-40) REVERT: H 326 VAL cc_start: 0.8267 (t) cc_final: 0.7940 (p) REVERT: H 351 LEU cc_start: 0.8664 (pp) cc_final: 0.8387 (pt) REVERT: H 356 GLN cc_start: 0.7636 (tp40) cc_final: 0.7020 (tp40) REVERT: H 360 GLU cc_start: 0.7232 (mt-10) cc_final: 0.6567 (mp0) REVERT: H 370 GLN cc_start: 0.7743 (pp30) cc_final: 0.7448 (pp30) REVERT: H 372 LYS cc_start: 0.8466 (mmmt) cc_final: 0.8113 (mmmm) REVERT: H 391 ARG cc_start: 0.8031 (mtt90) cc_final: 0.7085 (mtt90) REVERT: H 419 GLU cc_start: 0.6815 (mm-30) cc_final: 0.6494 (mm-30) REVERT: H 421 SER cc_start: 0.8716 (m) cc_final: 0.8158 (t) REVERT: H 422 LYS cc_start: 0.7138 (tttt) cc_final: 0.6464 (ttmt) REVERT: H 429 LYS cc_start: 0.8520 (ttpt) cc_final: 0.8045 (ttpt) REVERT: H 452 GLN cc_start: 0.7876 (tp-100) cc_final: 0.6999 (tp-100) REVERT: H 453 LEU cc_start: 0.8620 (tp) cc_final: 0.8217 (mt) REVERT: H 455 GLU cc_start: 0.7544 (mt-10) cc_final: 0.7302 (mt-10) REVERT: H 463 GLU cc_start: 0.7342 (tt0) cc_final: 0.6883 (tt0) REVERT: H 467 LYS cc_start: 0.8369 (mmmm) cc_final: 0.7889 (mtpp) REVERT: H 482 VAL cc_start: 0.8722 (t) cc_final: 0.8431 (m) REVERT: H 487 ASN cc_start: 0.7948 (t0) cc_final: 0.7706 (t0) REVERT: Q 90 GLU cc_start: 0.7204 (tp30) cc_final: 0.6940 (tp30) REVERT: Q 140 LYS cc_start: 0.8058 (ttmm) cc_final: 0.7784 (ttmm) REVERT: Q 141 GLU cc_start: 0.7470 (mm-30) cc_final: 0.7038 (mm-30) REVERT: Q 144 GLU cc_start: 0.7631 (mm-30) cc_final: 0.7345 (mm-30) REVERT: Q 161 LYS cc_start: 0.8350 (mttt) cc_final: 0.8112 (ttmt) REVERT: Q 164 LYS cc_start: 0.8329 (ttpp) cc_final: 0.7881 (mtpp) REVERT: Q 169 SER cc_start: 0.8511 (m) cc_final: 0.8090 (p) REVERT: Q 180 GLU cc_start: 0.8099 (mm-30) cc_final: 0.7746 (mm-30) REVERT: Q 224 LYS cc_start: 0.8859 (mmtt) cc_final: 0.8415 (mmmt) REVERT: Q 254 LEU cc_start: 0.7813 (mt) cc_final: 0.7525 (mm) REVERT: Q 287 MET cc_start: 0.7266 (mmm) cc_final: 0.6957 (mmm) REVERT: Q 288 MET cc_start: 0.7932 (mmt) cc_final: 0.7505 (mmp) REVERT: Q 293 ASP cc_start: 0.7546 (m-30) cc_final: 0.7023 (m-30) REVERT: Q 325 SER cc_start: 0.7432 (OUTLIER) cc_final: 0.6955 (t) REVERT: Q 330 ARG cc_start: 0.7702 (mtp180) cc_final: 0.7313 (ttm110) REVERT: Q 333 CYS cc_start: 0.7884 (m) cc_final: 0.7412 (p) REVERT: Q 359 LYS cc_start: 0.7989 (mmmt) cc_final: 0.7561 (mmtt) REVERT: Q 396 ASP cc_start: 0.7013 (t0) cc_final: 0.6472 (t0) REVERT: Q 429 GLU cc_start: 0.7935 (tp30) cc_final: 0.7333 (tp30) REVERT: Q 465 GLU cc_start: 0.7326 (tm-30) cc_final: 0.6681 (tm-30) REVERT: Q 470 ASP cc_start: 0.6958 (t0) cc_final: 0.6049 (t0) REVERT: Q 473 GLU cc_start: 0.7351 (pm20) cc_final: 0.6415 (pm20) REVERT: Q 477 ASN cc_start: 0.8588 (OUTLIER) cc_final: 0.8243 (t0) REVERT: Q 496 TYR cc_start: 0.8353 (m-10) cc_final: 0.8051 (m-80) REVERT: Q 518 TYR cc_start: 0.8414 (m-80) cc_final: 0.7502 (m-80) REVERT: T 3 GLU cc_start: 0.7245 (pp20) cc_final: 0.6736 (pp20) REVERT: T 11 GLN cc_start: 0.8054 (tm-30) cc_final: 0.7594 (tm-30) REVERT: T 21 TRP cc_start: 0.8139 (m100) cc_final: 0.7597 (m100) REVERT: T 33 ASN cc_start: 0.7661 (m110) cc_final: 0.7434 (m110) REVERT: T 35 THR cc_start: 0.8460 (m) cc_final: 0.7405 (p) REVERT: T 62 ARG cc_start: 0.8509 (ptp90) cc_final: 0.7722 (ptm160) REVERT: T 99 ASN cc_start: 0.8200 (t160) cc_final: 0.7974 (t160) REVERT: T 101 TRP cc_start: 0.8149 (t60) cc_final: 0.7300 (t60) REVERT: T 111 GLU cc_start: 0.7106 (mm-30) cc_final: 0.6876 (mm-30) REVERT: T 134 GLN cc_start: 0.7140 (mt0) cc_final: 0.6786 (mt0) REVERT: T 152 ILE cc_start: 0.8218 (mt) cc_final: 0.7917 (mm) REVERT: T 156 ARG cc_start: 0.8278 (tpp80) cc_final: 0.7997 (tpp-160) REVERT: T 170 LEU cc_start: 0.8510 (mm) cc_final: 0.8177 (mm) REVERT: T 181 GLU cc_start: 0.7365 (tp30) cc_final: 0.7104 (tp30) REVERT: T 208 TYR cc_start: 0.7795 (OUTLIER) cc_final: 0.7492 (t80) REVERT: T 227 ASN cc_start: 0.7752 (t0) cc_final: 0.7389 (t0) REVERT: T 241 ARG cc_start: 0.6896 (mtm110) cc_final: 0.6589 (mtm180) REVERT: T 253 LEU cc_start: 0.8561 (mt) cc_final: 0.8232 (mt) REVERT: T 288 GLU cc_start: 0.7720 (tp30) cc_final: 0.7321 (tp30) REVERT: T 307 ASN cc_start: 0.7742 (m-40) cc_final: 0.7480 (m-40) REVERT: T 316 PHE cc_start: 0.7747 (m-10) cc_final: 0.7526 (m-80) REVERT: T 327 GLU cc_start: 0.7429 (mt-10) cc_final: 0.7045 (mt-10) REVERT: T 376 GLU cc_start: 0.7367 (mm-30) cc_final: 0.7039 (mm-30) REVERT: T 380 ARG cc_start: 0.7668 (mtm110) cc_final: 0.7072 (mtm110) REVERT: T 390 LYS cc_start: 0.7649 (mmpt) cc_final: 0.7144 (mmpt) REVERT: T 394 PHE cc_start: 0.7885 (m-10) cc_final: 0.7670 (m-10) REVERT: T 403 MET cc_start: 0.7534 (ppp) cc_final: 0.7049 (ppp) REVERT: T 404 ASP cc_start: 0.7682 (m-30) cc_final: 0.6843 (m-30) REVERT: T 405 GLU cc_start: 0.7185 (tp30) cc_final: 0.6826 (tp30) REVERT: T 407 GLU cc_start: 0.7171 (mt-10) cc_final: 0.6553 (mt-10) REVERT: T 412 GLU cc_start: 0.7579 (tt0) cc_final: 0.7305 (tt0) REVERT: Z 14 ARG cc_start: 0.8067 (ptp-170) cc_final: 0.7729 (mtm180) REVERT: Z 31 SER cc_start: 0.8397 (t) cc_final: 0.8060 (p) REVERT: Z 45 MET cc_start: 0.7545 (mtm) cc_final: 0.7343 (mtt) REVERT: Z 68 ILE cc_start: 0.8279 (OUTLIER) cc_final: 0.8061 (mt) REVERT: Z 85 GLU cc_start: 0.7632 (tt0) cc_final: 0.7071 (tt0) REVERT: Z 120 ASP cc_start: 0.7404 (t0) cc_final: 0.6883 (t0) REVERT: Z 124 ILE cc_start: 0.8296 (tt) cc_final: 0.8037 (pt) REVERT: Z 128 GLU cc_start: 0.7270 (mm-30) cc_final: 0.6734 (mm-30) REVERT: Z 131 LYS cc_start: 0.7825 (mttt) cc_final: 0.7557 (mmmm) REVERT: Z 155 ARG cc_start: 0.7726 (mtp85) cc_final: 0.7209 (ttm-80) REVERT: Z 175 THR cc_start: 0.7951 (m) cc_final: 0.7526 (t) REVERT: Z 176 ASP cc_start: 0.8009 (m-30) cc_final: 0.7378 (m-30) REVERT: Z 205 LYS cc_start: 0.8651 (mppt) cc_final: 0.8368 (mtmm) REVERT: Z 206 ASP cc_start: 0.7832 (m-30) cc_final: 0.7530 (m-30) REVERT: Z 224 MET cc_start: 0.8055 (OUTLIER) cc_final: 0.7587 (mtp) REVERT: Z 261 LYS cc_start: 0.7969 (tttt) cc_final: 0.7281 (ttmt) REVERT: Z 275 LYS cc_start: 0.7993 (mmmm) cc_final: 0.7745 (tppp) REVERT: Z 302 ASP cc_start: 0.7240 (t70) cc_final: 0.6984 (t70) REVERT: Z 322 ARG cc_start: 0.7392 (mmm-85) cc_final: 0.7021 (mmm160) REVERT: Z 325 MET cc_start: 0.7409 (mmp) cc_final: 0.6997 (mmp) REVERT: Z 335 GLU cc_start: 0.7183 (mt-10) cc_final: 0.6735 (mm-30) REVERT: Z 341 GLU cc_start: 0.7455 (mp0) cc_final: 0.6917 (mp0) REVERT: Z 374 LYS cc_start: 0.8171 (mmtt) cc_final: 0.7914 (mmtt) REVERT: Z 392 LYS cc_start: 0.8187 (OUTLIER) cc_final: 0.7864 (tptp) REVERT: Z 441 LYS cc_start: 0.8503 (mmtt) cc_final: 0.8248 (mmmt) REVERT: Z 445 GLU cc_start: 0.7172 (tp30) cc_final: 0.6559 (tp30) REVERT: Z 449 GLU cc_start: 0.7536 (tt0) cc_final: 0.7137 (tt0) REVERT: Z 452 LEU cc_start: 0.8311 (OUTLIER) cc_final: 0.7966 (tp) REVERT: Z 468 ASP cc_start: 0.7882 (m-30) cc_final: 0.7632 (m-30) REVERT: Z 477 LEU cc_start: 0.8441 (mm) cc_final: 0.8221 (mm) REVERT: Z 492 ASP cc_start: 0.7760 (t0) cc_final: 0.7485 (p0) REVERT: Z 495 ILE cc_start: 0.8365 (pt) cc_final: 0.7868 (pt) REVERT: a 40 VAL cc_start: 0.7823 (OUTLIER) cc_final: 0.7529 (t) REVERT: a 52 MET cc_start: 0.7513 (ptp) cc_final: 0.7189 (ptp) REVERT: a 89 GLN cc_start: 0.7838 (tm-30) cc_final: 0.7212 (tm-30) REVERT: a 93 GLU cc_start: 0.6382 (OUTLIER) cc_final: 0.6024 (mp0) REVERT: a 173 SER cc_start: 0.7963 (p) cc_final: 0.7483 (m) REVERT: a 205 VAL cc_start: 0.8256 (OUTLIER) cc_final: 0.8025 (m) REVERT: a 211 LYS cc_start: 0.7940 (OUTLIER) cc_final: 0.7531 (mmtm) REVERT: a 219 VAL cc_start: 0.8007 (t) cc_final: 0.7525 (p) REVERT: a 252 GLN cc_start: 0.8502 (OUTLIER) cc_final: 0.7651 (pt0) REVERT: a 269 GLN cc_start: 0.7631 (mp10) cc_final: 0.7276 (mp10) REVERT: a 273 ILE cc_start: 0.8325 (pt) cc_final: 0.8070 (tp) REVERT: a 283 GLU cc_start: 0.7445 (mt-10) cc_final: 0.7202 (mt-10) REVERT: a 286 LYS cc_start: 0.7854 (mmmm) cc_final: 0.7463 (mmtm) REVERT: a 294 GLN cc_start: 0.8303 (mp10) cc_final: 0.7853 (mp10) REVERT: a 298 THR cc_start: 0.8226 (m) cc_final: 0.7861 (t) REVERT: a 309 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7206 (mm-30) REVERT: a 324 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7591 (mt-10) REVERT: a 350 PHE cc_start: 0.8525 (t80) cc_final: 0.7942 (t80) REVERT: a 351 GLU cc_start: 0.7289 (tt0) cc_final: 0.6821 (tt0) REVERT: a 352 SER cc_start: 0.8791 (m) cc_final: 0.8406 (p) REVERT: a 360 GLU cc_start: 0.7322 (tt0) cc_final: 0.6920 (tt0) REVERT: a 372 ILE cc_start: 0.8982 (mt) cc_final: 0.8661 (mm) REVERT: a 379 LYS cc_start: 0.8037 (OUTLIER) cc_final: 0.7639 (ttmm) REVERT: a 396 ASP cc_start: 0.7258 (m-30) cc_final: 0.6851 (m-30) REVERT: a 397 GLU cc_start: 0.7329 (tp30) cc_final: 0.6399 (tp30) REVERT: a 410 LYS cc_start: 0.8519 (ttpt) cc_final: 0.8223 (ttpp) REVERT: a 412 THR cc_start: 0.7711 (t) cc_final: 0.7483 (t) REVERT: a 417 ASN cc_start: 0.7836 (p0) cc_final: 0.7592 (p0) REVERT: a 418 VAL cc_start: 0.8657 (m) cc_final: 0.8286 (p) REVERT: a 444 GLU cc_start: 0.7376 (mt-10) cc_final: 0.7074 (mt-10) REVERT: a 472 GLU cc_start: 0.7601 (mt-10) cc_final: 0.7066 (mt-10) REVERT: a 476 LYS cc_start: 0.7628 (mtmt) cc_final: 0.7307 (mmmm) REVERT: a 499 ASN cc_start: 0.7224 (OUTLIER) cc_final: 0.6717 (p0) REVERT: a 511 ASP cc_start: 0.7633 (t0) cc_final: 0.7164 (t0) REVERT: a 512 GLU cc_start: 0.6219 (mm-30) cc_final: 0.5885 (mm-30) REVERT: a 517 VAL cc_start: 0.8836 (OUTLIER) cc_final: 0.8540 (m) REVERT: a 532 LEU cc_start: 0.8385 (tt) cc_final: 0.8146 (tt) REVERT: a 540 ARG cc_start: 0.7574 (mmm-85) cc_final: 0.6952 (mtp85) REVERT: a 548 ASP cc_start: 0.8205 (p0) cc_final: 0.7874 (p0) REVERT: b 31 ASP cc_start: 0.7432 (p0) cc_final: 0.7072 (p0) REVERT: b 55 MET cc_start: 0.7396 (ttp) cc_final: 0.7165 (ttp) REVERT: b 81 SER cc_start: 0.8224 (OUTLIER) cc_final: 0.7687 (p) REVERT: b 85 ASP cc_start: 0.7794 (t0) cc_final: 0.7541 (t0) REVERT: b 101 GLU cc_start: 0.7540 (mm-30) cc_final: 0.7210 (mm-30) REVERT: b 105 GLU cc_start: 0.7663 (mm-30) cc_final: 0.7305 (mt-10) REVERT: b 114 LYS cc_start: 0.8580 (tppt) cc_final: 0.8099 (mtpp) REVERT: b 132 LEU cc_start: 0.8193 (mt) cc_final: 0.7938 (mm) REVERT: b 133 ASP cc_start: 0.7835 (t70) cc_final: 0.7411 (t0) REVERT: b 145 ASP cc_start: 0.8106 (OUTLIER) cc_final: 0.7517 (p0) REVERT: b 158 LYS cc_start: 0.8362 (mttp) cc_final: 0.7997 (mmtp) REVERT: b 169 ASP cc_start: 0.7742 (m-30) cc_final: 0.7452 (p0) REVERT: b 175 GLU cc_start: 0.7246 (OUTLIER) cc_final: 0.6653 (tp30) REVERT: b 191 GLU cc_start: 0.7502 (mt-10) cc_final: 0.6966 (mt-10) REVERT: b 205 ASP cc_start: 0.7615 (m-30) cc_final: 0.6928 (m-30) REVERT: b 213 ILE cc_start: 0.8761 (tt) cc_final: 0.8546 (pt) REVERT: b 239 ASP cc_start: 0.7276 (p0) cc_final: 0.7045 (p0) REVERT: b 249 LYS cc_start: 0.7563 (mmmt) cc_final: 0.7248 (mmmt) REVERT: b 251 LYS cc_start: 0.7862 (mmmt) cc_final: 0.7490 (mmtm) REVERT: b 257 LYS cc_start: 0.7949 (pttp) cc_final: 0.7679 (ptpt) REVERT: b 270 LYS cc_start: 0.8380 (tptp) cc_final: 0.7966 (ttmm) REVERT: b 275 LYS cc_start: 0.8663 (ttmt) cc_final: 0.8297 (ttmm) REVERT: b 282 ASN cc_start: 0.7796 (m-40) cc_final: 0.7177 (m-40) REVERT: b 289 LEU cc_start: 0.7848 (tp) cc_final: 0.7374 (tp) REVERT: b 293 TYR cc_start: 0.8498 (t80) cc_final: 0.8045 (t80) REVERT: b 312 GLU cc_start: 0.7863 (pt0) cc_final: 0.7578 (pt0) REVERT: b 315 GLU cc_start: 0.7246 (tp30) cc_final: 0.6650 (tp30) REVERT: b 319 LEU cc_start: 0.9049 (mt) cc_final: 0.8601 (mp) REVERT: b 324 GLU cc_start: 0.6859 (pm20) cc_final: 0.6185 (pm20) REVERT: b 393 GLN cc_start: 0.8275 (mm110) cc_final: 0.8035 (mp10) REVERT: b 416 ASP cc_start: 0.8357 (t0) cc_final: 0.7341 (t0) REVERT: b 420 GLN cc_start: 0.8552 (OUTLIER) cc_final: 0.7944 (pm20) REVERT: b 439 GLN cc_start: 0.8032 (mm110) cc_final: 0.7800 (tp40) REVERT: b 458 LYS cc_start: 0.7734 (mttt) cc_final: 0.7474 (mtpp) REVERT: b 460 ARG cc_start: 0.7826 (ttt180) cc_final: 0.7505 (ttt180) REVERT: b 473 ASP cc_start: 0.7480 (t0) cc_final: 0.7244 (t0) REVERT: b 476 ASN cc_start: 0.8034 (t0) cc_final: 0.7656 (t0) REVERT: b 495 ARG cc_start: 0.8124 (ttt90) cc_final: 0.7480 (ttm170) REVERT: d 22 LYS cc_start: 0.7979 (mmmm) cc_final: 0.7641 (mmtt) REVERT: d 36 ARG cc_start: 0.7569 (ttp80) cc_final: 0.7245 (ttm-80) REVERT: d 44 MET cc_start: 0.8228 (mmm) cc_final: 0.7723 (mmm) REVERT: d 45 ASP cc_start: 0.6512 (t0) cc_final: 0.6116 (t0) REVERT: d 55 ILE cc_start: 0.8464 (tp) cc_final: 0.8204 (mt) REVERT: d 58 SER cc_start: 0.7422 (t) cc_final: 0.7128 (p) REVERT: d 66 LYS cc_start: 0.8241 (mtpt) cc_final: 0.7895 (mtmm) REVERT: d 176 ASP cc_start: 0.7584 (m-30) cc_final: 0.7186 (m-30) REVERT: d 179 LEU cc_start: 0.8347 (OUTLIER) cc_final: 0.8086 (mm) REVERT: d 199 LYS cc_start: 0.8283 (mmtt) cc_final: 0.7972 (mmtt) REVERT: d 206 ASP cc_start: 0.7787 (m-30) cc_final: 0.7510 (m-30) REVERT: d 210 ILE cc_start: 0.8353 (mm) cc_final: 0.7970 (mt) REVERT: d 234 ILE cc_start: 0.8379 (mp) cc_final: 0.7412 (mm) REVERT: d 262 LYS cc_start: 0.7273 (mttt) cc_final: 0.6946 (ttmm) REVERT: d 279 LYS cc_start: 0.8439 (tptt) cc_final: 0.8069 (tppt) REVERT: d 295 ASP cc_start: 0.7172 (t0) cc_final: 0.6914 (t70) REVERT: d 299 ASP cc_start: 0.7633 (m-30) cc_final: 0.7274 (m-30) REVERT: d 336 ILE cc_start: 0.8853 (OUTLIER) cc_final: 0.8529 (tp) REVERT: d 337 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7282 (mm-30) REVERT: d 383 ASN cc_start: 0.7607 (t0) cc_final: 0.7286 (p0) REVERT: d 384 ASN cc_start: 0.6783 (t0) cc_final: 0.5969 (t0) REVERT: d 387 ILE cc_start: 0.8640 (mt) cc_final: 0.8209 (tp) REVERT: d 389 GLU cc_start: 0.7192 (tp30) cc_final: 0.6462 (tp30) REVERT: d 427 LYS cc_start: 0.8726 (tttt) cc_final: 0.8104 (mmmm) REVERT: d 461 ASN cc_start: 0.8169 (t0) cc_final: 0.7177 (t0) REVERT: d 465 VAL cc_start: 0.7976 (t) cc_final: 0.7685 (m) REVERT: d 467 THR cc_start: 0.7754 (m) cc_final: 0.7220 (p) REVERT: d 468 GLU cc_start: 0.7337 (mt-10) cc_final: 0.7048 (mt-10) REVERT: d 472 LYS cc_start: 0.7941 (mtpt) cc_final: 0.7550 (mtpp) REVERT: d 523 ASP cc_start: 0.7509 (m-30) cc_final: 0.7288 (m-30) REVERT: d 526 PHE cc_start: 0.8653 (m-80) cc_final: 0.8417 (m-80) REVERT: e 34 ASP cc_start: 0.6558 (t0) cc_final: 0.6249 (t0) REVERT: e 39 LYS cc_start: 0.8209 (mttt) cc_final: 0.7764 (mttt) REVERT: e 40 ARG cc_start: 0.8213 (OUTLIER) cc_final: 0.7807 (ttt-90) REVERT: e 48 LYS cc_start: 0.8304 (ttmm) cc_final: 0.7867 (tptm) REVERT: e 64 SER cc_start: 0.8841 (m) cc_final: 0.8439 (t) REVERT: e 82 THR cc_start: 0.8541 (t) cc_final: 0.8188 (p) REVERT: e 83 ILE cc_start: 0.8331 (tt) cc_final: 0.7928 (mt) REVERT: e 95 GLU cc_start: 0.7300 (mt-10) cc_final: 0.6968 (mt-10) REVERT: e 96 LEU cc_start: 0.8613 (mp) cc_final: 0.8347 (mt) REVERT: e 114 GLU cc_start: 0.7550 (tp30) cc_final: 0.7277 (tt0) REVERT: e 151 ASP cc_start: 0.7472 (t0) cc_final: 0.7154 (t0) REVERT: e 162 GLU cc_start: 0.7639 (tp30) cc_final: 0.7415 (tp30) REVERT: e 173 ASP cc_start: 0.7541 (t0) cc_final: 0.7177 (t0) REVERT: e 179 PHE cc_start: 0.8090 (OUTLIER) cc_final: 0.7163 (t80) REVERT: e 185 LYS cc_start: 0.8112 (mttt) cc_final: 0.7702 (mmmm) REVERT: e 235 SER cc_start: 0.8652 (m) cc_final: 0.8437 (p) REVERT: e 243 VAL cc_start: 0.8350 (t) cc_final: 0.7986 (p) REVERT: e 247 LYS cc_start: 0.8753 (OUTLIER) cc_final: 0.8366 (mtmm) REVERT: e 248 ASP cc_start: 0.7251 (p0) cc_final: 0.6912 (p0) REVERT: e 268 LYS cc_start: 0.8492 (mmtt) cc_final: 0.8085 (mmtt) REVERT: e 280 LYS cc_start: 0.8195 (ptmm) cc_final: 0.7799 (pttt) REVERT: e 284 LYS cc_start: 0.8472 (ptmm) cc_final: 0.8195 (ttmt) REVERT: e 294 GLU cc_start: 0.7757 (tt0) cc_final: 0.7498 (tt0) REVERT: e 295 TYR cc_start: 0.8742 (t80) cc_final: 0.8479 (t80) REVERT: e 297 LYS cc_start: 0.8344 (ttmm) cc_final: 0.7801 (ttmm) REVERT: e 300 THR cc_start: 0.8181 (m) cc_final: 0.7927 (p) REVERT: e 314 LYS cc_start: 0.8168 (mmtp) cc_final: 0.7932 (tppp) REVERT: e 319 ASP cc_start: 0.8094 (t70) cc_final: 0.7817 (t0) REVERT: e 323 CYS cc_start: 0.7543 (m) cc_final: 0.7316 (t) REVERT: e 345 TRP cc_start: 0.8805 (m100) cc_final: 0.8372 (m100) REVERT: e 352 GLU cc_start: 0.7327 (tp30) cc_final: 0.6895 (tp30) REVERT: e 365 ARG cc_start: 0.6843 (ptm-80) cc_final: 0.6099 (ptt-90) REVERT: e 389 LYS cc_start: 0.8510 (ptpp) cc_final: 0.7907 (ptmm) REVERT: e 394 ILE cc_start: 0.8222 (mm) cc_final: 0.8013 (mm) REVERT: e 396 GLU cc_start: 0.7271 (mt-10) cc_final: 0.6327 (mt-10) REVERT: e 413 LYS cc_start: 0.7565 (tttm) cc_final: 0.7305 (tttm) REVERT: e 420 GLU cc_start: 0.7252 (mt-10) cc_final: 0.6942 (mt-10) REVERT: e 435 LYS cc_start: 0.8441 (ptmt) cc_final: 0.8173 (ptmm) REVERT: e 447 GLU cc_start: 0.6972 (mt-10) cc_final: 0.6508 (mt-10) REVERT: e 457 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7027 (mm-30) REVERT: e 460 LYS cc_start: 0.8689 (mtpt) cc_final: 0.8404 (mtpt) REVERT: e 467 TYR cc_start: 0.8377 (m-80) cc_final: 0.7658 (m-80) REVERT: e 470 ARG cc_start: 0.7879 (tpp80) cc_final: 0.7357 (mtp85) REVERT: e 490 ASP cc_start: 0.7530 (t0) cc_final: 0.7149 (t0) REVERT: e 509 ASN cc_start: 0.8101 (p0) cc_final: 0.7643 (p0) REVERT: e 520 ASN cc_start: 0.7601 (m-40) cc_final: 0.7280 (m-40) REVERT: e 522 MET cc_start: 0.7938 (mmm) cc_final: 0.7636 (mmm) REVERT: e 523 LYS cc_start: 0.8275 (OUTLIER) cc_final: 0.7607 (mmpt) REVERT: e 534 LYS cc_start: 0.8311 (tppp) cc_final: 0.7923 (mmmt) REVERT: e 551 ILE cc_start: 0.7934 (OUTLIER) cc_final: 0.7643 (mt) REVERT: e 557 SER cc_start: 0.8342 (t) cc_final: 0.7696 (p) REVERT: g 22 ILE cc_start: 0.7809 (mm) cc_final: 0.7498 (tp) REVERT: g 29 LYS cc_start: 0.7887 (tptm) cc_final: 0.6972 (tptm) REVERT: g 66 ARG cc_start: 0.8102 (tmm-80) cc_final: 0.7850 (ttp80) REVERT: g 72 HIS cc_start: 0.8253 (t-90) cc_final: 0.7986 (t70) REVERT: g 102 GLU cc_start: 0.7441 (tp30) cc_final: 0.6283 (tp30) REVERT: g 127 LYS cc_start: 0.8310 (mmtp) cc_final: 0.7952 (mmtp) REVERT: g 131 ASP cc_start: 0.7202 (m-30) cc_final: 0.6609 (m-30) REVERT: g 134 GLU cc_start: 0.7819 (tp30) cc_final: 0.7180 (tp30) REVERT: g 137 LYS cc_start: 0.8312 (ttpp) cc_final: 0.7682 (ttpp) REVERT: g 171 MET cc_start: 0.8047 (tpp) cc_final: 0.7557 (mpp) REVERT: g 173 GLU cc_start: 0.7603 (mt-10) cc_final: 0.7377 (mt-10) REVERT: g 207 GLU cc_start: 0.7245 (tp30) cc_final: 0.6597 (tp30) REVERT: g 220 LEU cc_start: 0.8260 (OUTLIER) cc_final: 0.7823 (pp) REVERT: g 221 LYS cc_start: 0.8336 (mtmm) cc_final: 0.7695 (mtmm) REVERT: g 251 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.6951 (mt-10) REVERT: g 264 GLU cc_start: 0.7771 (tt0) cc_final: 0.7496 (tt0) REVERT: g 270 ASN cc_start: 0.8313 (OUTLIER) cc_final: 0.7894 (t0) REVERT: g 281 GLN cc_start: 0.7764 (mm-40) cc_final: 0.7418 (mm-40) REVERT: g 322 LYS cc_start: 0.6720 (tptp) cc_final: 0.6448 (tptp) REVERT: g 339 ARG cc_start: 0.7787 (mtp85) cc_final: 0.7518 (mtp85) REVERT: g 344 LYS cc_start: 0.8472 (mmtm) cc_final: 0.8268 (mmtm) REVERT: g 367 PHE cc_start: 0.8284 (m-10) cc_final: 0.7612 (m-80) REVERT: g 462 VAL cc_start: 0.8749 (OUTLIER) cc_final: 0.8420 (p) REVERT: g 490 LYS cc_start: 0.7937 (ttmm) cc_final: 0.7471 (ttmm) REVERT: g 492 LYS cc_start: 0.8670 (mmmt) cc_final: 0.8367 (mmmt) REVERT: g 499 GLN cc_start: 0.8028 (pp30) cc_final: 0.7536 (pp30) REVERT: g 503 GLN cc_start: 0.7172 (tp-100) cc_final: 0.6903 (tp-100) REVERT: g 507 ASP cc_start: 0.6947 (m-30) cc_final: 0.6359 (m-30) REVERT: g 534 LYS cc_start: 0.7901 (tppp) cc_final: 0.7466 (mmmm) REVERT: g 578 CYS cc_start: 0.7794 (m) cc_final: 0.7462 (m) REVERT: g 584 ASP cc_start: 0.7059 (p0) cc_final: 0.6496 (p0) REVERT: h 55 THR cc_start: 0.8472 (p) cc_final: 0.8096 (p) REVERT: h 69 ILE cc_start: 0.8501 (mm) cc_final: 0.8280 (mt) REVERT: h 127 LYS cc_start: 0.8408 (tttm) cc_final: 0.7973 (ttmt) REVERT: h 155 ARG cc_start: 0.7861 (ttt-90) cc_final: 0.7451 (tpt170) REVERT: h 197 LYS cc_start: 0.8524 (mtpt) cc_final: 0.8101 (mtpt) REVERT: h 230 GLU cc_start: 0.7641 (pt0) cc_final: 0.7289 (pt0) REVERT: h 238 ASN cc_start: 0.8118 (m-40) cc_final: 0.7820 (m-40) REVERT: h 247 GLU cc_start: 0.7665 (tt0) cc_final: 0.7268 (tt0) REVERT: h 272 ASP cc_start: 0.7626 (m-30) cc_final: 0.7232 (m-30) REVERT: h 274 GLU cc_start: 0.7547 (mm-30) cc_final: 0.7060 (mm-30) REVERT: h 287 GLU cc_start: 0.7813 (mt-10) cc_final: 0.7561 (mt-10) REVERT: h 296 LYS cc_start: 0.8360 (mtpt) cc_final: 0.7972 (mtmp) REVERT: h 311 ASN cc_start: 0.8104 (p0) cc_final: 0.7801 (p0) REVERT: h 322 ASP cc_start: 0.7621 (m-30) cc_final: 0.7265 (m-30) REVERT: h 342 LYS cc_start: 0.7169 (tppp) cc_final: 0.6866 (tppp) REVERT: h 372 LYS cc_start: 0.8403 (mmtp) cc_final: 0.8195 (mmmm) REVERT: h 392 SER cc_start: 0.8086 (m) cc_final: 0.7621 (t) REVERT: h 444 LYS cc_start: 0.8333 (tppp) cc_final: 0.8063 (mtpp) REVERT: h 451 ARG cc_start: 0.7921 (ttm-80) cc_final: 0.7455 (ttm-80) REVERT: h 467 LYS cc_start: 0.8248 (ttmm) cc_final: 0.7965 (mtpp) REVERT: h 473 SER cc_start: 0.8239 (m) cc_final: 0.7869 (p) REVERT: h 501 LEU cc_start: 0.8221 (tp) cc_final: 0.8004 (tp) REVERT: h 512 GLU cc_start: 0.6919 (tt0) cc_final: 0.6564 (tt0) REVERT: p 77 GLU cc_start: 0.7447 (mm-30) cc_final: 0.6968 (mm-30) REVERT: p 106 GLU cc_start: 0.7344 (mt-10) cc_final: 0.6988 (mt-10) REVERT: p 109 LYS cc_start: 0.7920 (mmpt) cc_final: 0.7678 (mmpt) REVERT: p 147 LYS cc_start: 0.7586 (mmtt) cc_final: 0.7146 (mmtt) REVERT: p 153 LEU cc_start: 0.8282 (tp) cc_final: 0.7977 (tp) REVERT: p 170 VAL cc_start: 0.7800 (t) cc_final: 0.7298 (p) REVERT: p 179 GLU cc_start: 0.7898 (pt0) cc_final: 0.7583 (pt0) REVERT: p 196 GLU cc_start: 0.7057 (mt-10) cc_final: 0.6767 (tt0) REVERT: p 197 VAL cc_start: 0.7807 (t) cc_final: 0.7452 (t) REVERT: p 213 LYS cc_start: 0.8374 (mttt) cc_final: 0.8017 (mttt) REVERT: p 214 MET cc_start: 0.7598 (tpt) cc_final: 0.6872 (tpt) REVERT: p 215 GLU cc_start: 0.7893 (tt0) cc_final: 0.7676 (tm-30) REVERT: p 218 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7643 (mt-10) REVERT: q 14 PHE cc_start: 0.8559 (OUTLIER) cc_final: 0.8165 (m-80) REVERT: q 92 GLN cc_start: 0.7776 (tt0) cc_final: 0.7384 (tt0) REVERT: q 93 LYS cc_start: 0.8556 (OUTLIER) cc_final: 0.8147 (tptp) REVERT: q 139 LEU cc_start: 0.8156 (mt) cc_final: 0.7888 (mm) REVERT: q 158 GLU cc_start: 0.7763 (tp30) cc_final: 0.7228 (tp30) REVERT: q 164 LYS cc_start: 0.7975 (tttm) cc_final: 0.7678 (tttm) REVERT: q 180 GLU cc_start: 0.7629 (tp30) cc_final: 0.7318 (mp0) REVERT: q 213 MET cc_start: 0.6901 (tpp) cc_final: 0.6562 (tpp) REVERT: q 224 LYS cc_start: 0.8509 (mttt) cc_final: 0.8084 (mtmt) REVERT: q 255 ASP cc_start: 0.7712 (m-30) cc_final: 0.7472 (m-30) REVERT: q 271 GLN cc_start: 0.8707 (tp40) cc_final: 0.8260 (tp40) REVERT: q 273 MET cc_start: 0.7810 (tpp) cc_final: 0.7312 (ttm) REVERT: q 278 LYS cc_start: 0.8305 (mmmm) cc_final: 0.8007 (mttm) REVERT: q 283 GLN cc_start: 0.8029 (tp40) cc_final: 0.7716 (tp40) REVERT: q 288 MET cc_start: 0.7718 (tpt) cc_final: 0.7197 (tpp) REVERT: q 291 ILE cc_start: 0.8657 (mm) cc_final: 0.8301 (tt) REVERT: q 315 ARG cc_start: 0.7831 (tpp80) cc_final: 0.7615 (mmt90) REVERT: q 334 ARG cc_start: 0.7475 (mtm-85) cc_final: 0.6836 (mtm-85) REVERT: q 343 ARG cc_start: 0.7606 (mtm-85) cc_final: 0.7345 (mtm-85) REVERT: q 356 GLU cc_start: 0.7276 (tp30) cc_final: 0.6674 (tp30) REVERT: q 385 ILE cc_start: 0.8003 (tt) cc_final: 0.7610 (pt) REVERT: q 403 ASP cc_start: 0.7117 (m-30) cc_final: 0.6810 (m-30) REVERT: q 409 LYS cc_start: 0.8343 (tttp) cc_final: 0.8080 (tttp) REVERT: q 427 GLU cc_start: 0.6932 (mp0) cc_final: 0.6573 (mp0) REVERT: q 446 GLN cc_start: 0.8203 (tm-30) cc_final: 0.7721 (tm-30) REVERT: q 496 TYR cc_start: 0.8652 (m-80) cc_final: 0.8151 (m-80) REVERT: q 500 ASP cc_start: 0.7990 (t0) cc_final: 0.7644 (t0) REVERT: q 525 LYS cc_start: 0.8291 (mttt) cc_final: 0.7922 (mttm) REVERT: z 9 LYS cc_start: 0.8303 (mtpt) cc_final: 0.8072 (mttp) REVERT: z 14 ARG cc_start: 0.7507 (ptp90) cc_final: 0.7051 (ptm160) REVERT: z 15 ARG cc_start: 0.7517 (mtt90) cc_final: 0.7181 (ptp90) REVERT: z 60 LYS cc_start: 0.7076 (tptp) cc_final: 0.6563 (tptp) REVERT: z 100 GLU cc_start: 0.7607 (tp30) cc_final: 0.7132 (tp30) REVERT: z 107 ARG cc_start: 0.7733 (ttp-170) cc_final: 0.7488 (tmm-80) REVERT: z 128 GLU cc_start: 0.7553 (tp30) cc_final: 0.7201 (tp30) REVERT: z 131 LYS cc_start: 0.8398 (mmmt) cc_final: 0.7985 (mmmm) REVERT: z 151 LEU cc_start: 0.7861 (mt) cc_final: 0.7338 (mm) REVERT: z 169 VAL cc_start: 0.8577 (t) cc_final: 0.8371 (p) REVERT: z 193 MET cc_start: 0.7571 (mmm) cc_final: 0.7354 (mmp) REVERT: z 195 GLU cc_start: 0.6797 (tt0) cc_final: 0.6495 (tt0) REVERT: z 197 MET cc_start: 0.7504 (mmp) cc_final: 0.6961 (mmp) REVERT: z 227 ARG cc_start: 0.7838 (mmm-85) cc_final: 0.7560 (mtp-110) REVERT: z 230 ASN cc_start: 0.7836 (m-40) cc_final: 0.7489 (m-40) REVERT: z 241 GLU cc_start: 0.7531 (tt0) cc_final: 0.7186 (tt0) REVERT: z 244 LYS cc_start: 0.8675 (pttt) cc_final: 0.8324 (pttt) REVERT: z 245 THR cc_start: 0.7865 (m) cc_final: 0.7338 (t) REVERT: z 253 TYR cc_start: 0.8686 (p90) cc_final: 0.7889 (p90) REVERT: z 273 LYS cc_start: 0.8240 (pttp) cc_final: 0.7572 (mtmm) REVERT: z 283 GLU cc_start: 0.7529 (tp30) cc_final: 0.7081 (tp30) REVERT: z 307 ASP cc_start: 0.7808 (m-30) cc_final: 0.6966 (m-30) REVERT: z 311 LYS cc_start: 0.7345 (mttt) cc_final: 0.7061 (mttt) REVERT: z 321 LYS cc_start: 0.8032 (mptt) cc_final: 0.7413 (mtpp) REVERT: z 326 GLU cc_start: 0.7748 (tt0) cc_final: 0.7448 (tt0) REVERT: z 330 LEU cc_start: 0.8350 (mt) cc_final: 0.8123 (mt) REVERT: z 337 GLN cc_start: 0.7652 (mm-40) cc_final: 0.7132 (mm-40) REVERT: z 346 GLN cc_start: 0.8292 (pt0) cc_final: 0.7888 (pm20) REVERT: z 347 ILE cc_start: 0.8784 (pt) cc_final: 0.8421 (pt) REVERT: z 357 GLU cc_start: 0.7253 (mt-10) cc_final: 0.6494 (mt-10) REVERT: z 369 GLU cc_start: 0.7457 (mm-30) cc_final: 0.6840 (mm-30) REVERT: z 393 ASP cc_start: 0.7855 (t0) cc_final: 0.7342 (t0) REVERT: z 396 ARG cc_start: 0.7314 (mtp-110) cc_final: 0.6939 (mtp-110) REVERT: z 408 ASP cc_start: 0.7596 (OUTLIER) cc_final: 0.7271 (p0) REVERT: z 424 ARG cc_start: 0.7262 (OUTLIER) cc_final: 0.6994 (mtp85) REVERT: z 426 LEU cc_start: 0.8156 (mt) cc_final: 0.7907 (mm) REVERT: z 441 LYS cc_start: 0.8017 (mttp) cc_final: 0.7521 (mptt) REVERT: z 442 THR cc_start: 0.8182 (m) cc_final: 0.7767 (t) REVERT: z 445 GLU cc_start: 0.7271 (tt0) cc_final: 0.6960 (tt0) REVERT: z 460 LYS cc_start: 0.8370 (mttt) cc_final: 0.7999 (ttpt) REVERT: z 475 ASP cc_start: 0.7136 (m-30) cc_final: 0.6495 (m-30) REVERT: z 479 ASP cc_start: 0.7706 (m-30) cc_final: 0.7439 (m-30) REVERT: z 500 ASP cc_start: 0.7085 (t0) cc_final: 0.6856 (t0) REVERT: z 535 ARG cc_start: 0.8623 (OUTLIER) cc_final: 0.8187 (ttp80) outliers start: 322 outliers final: 240 residues processed: 2918 average time/residue: 0.7244 time to fit residues: 3482.3576 Evaluate side-chains 3039 residues out of total 7715 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 287 poor density : 2752 time to evaluate : 6.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ILE Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 89 GLN Chi-restraints excluded: chain A residue 91 ASP Chi-restraints excluded: chain A residue 282 LEU Chi-restraints excluded: chain A residue 287 LYS Chi-restraints excluded: chain A residue 303 ASP Chi-restraints excluded: chain A residue 326 LEU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain A residue 456 LEU Chi-restraints excluded: chain A residue 495 ARG Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 34 LYS Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 154 ILE Chi-restraints excluded: chain B residue 181 ILE Chi-restraints excluded: chain B residue 182 LEU Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 216 LYS Chi-restraints excluded: chain B residue 217 LYS Chi-restraints excluded: chain B residue 230 LYS Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 317 LEU Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 351 GLN Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 381 GLU Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 413 LYS Chi-restraints excluded: chain B residue 437 LEU Chi-restraints excluded: chain B residue 463 ILE Chi-restraints excluded: chain B residue 489 GLU Chi-restraints excluded: chain D residue 39 LEU Chi-restraints excluded: chain D residue 45 ASP Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 94 THR Chi-restraints excluded: chain D residue 111 LEU Chi-restraints excluded: chain D residue 120 ILE Chi-restraints excluded: chain D residue 131 SER Chi-restraints excluded: chain D residue 199 LYS Chi-restraints excluded: chain D residue 233 LYS Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 264 LEU Chi-restraints excluded: chain D residue 277 LYS Chi-restraints excluded: chain D residue 360 ILE Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 410 LEU Chi-restraints excluded: chain D residue 460 LEU Chi-restraints excluded: chain D residue 474 GLU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 493 TYR Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 296 GLN Chi-restraints excluded: chain E residue 320 VAL Chi-restraints excluded: chain E residue 353 HIS Chi-restraints excluded: chain E residue 394 ILE Chi-restraints excluded: chain E residue 400 GLU Chi-restraints excluded: chain E residue 404 VAL Chi-restraints excluded: chain E residue 406 CYS Chi-restraints excluded: chain E residue 430 VAL Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 495 LEU Chi-restraints excluded: chain E residue 502 GLN Chi-restraints excluded: chain E residue 505 GLU Chi-restraints excluded: chain E residue 515 LEU Chi-restraints excluded: chain E residue 527 VAL Chi-restraints excluded: chain E residue 544 LEU Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 102 GLU Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain G residue 153 LYS Chi-restraints excluded: chain G residue 199 ASP Chi-restraints excluded: chain G residue 207 GLU Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 267 GLU Chi-restraints excluded: chain G residue 276 GLU Chi-restraints excluded: chain G residue 278 GLU Chi-restraints excluded: chain G residue 343 LEU Chi-restraints excluded: chain G residue 502 TYR Chi-restraints excluded: chain G residue 581 LEU Chi-restraints excluded: chain H residue 5 SER Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 94 VAL Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 277 LEU Chi-restraints excluded: chain H residue 314 CYS Chi-restraints excluded: chain H residue 437 MET Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 505 ASN Chi-restraints excluded: chain Q residue 28 ILE Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 71 MET Chi-restraints excluded: chain Q residue 117 LEU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 154 ASN Chi-restraints excluded: chain Q residue 216 SER Chi-restraints excluded: chain Q residue 283 GLN Chi-restraints excluded: chain Q residue 298 CYS Chi-restraints excluded: chain Q residue 325 SER Chi-restraints excluded: chain Q residue 344 LEU Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 394 LEU Chi-restraints excluded: chain Q residue 474 VAL Chi-restraints excluded: chain Q residue 477 ASN Chi-restraints excluded: chain Q residue 512 ILE Chi-restraints excluded: chain T residue 113 VAL Chi-restraints excluded: chain T residue 147 MET Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 198 GLU Chi-restraints excluded: chain T residue 208 TYR Chi-restraints excluded: chain T residue 251 ARG Chi-restraints excluded: chain T residue 392 LYS Chi-restraints excluded: chain T residue 415 MET Chi-restraints excluded: chain Z residue 9 LYS Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 113 VAL Chi-restraints excluded: chain Z residue 163 ASP Chi-restraints excluded: chain Z residue 166 LEU Chi-restraints excluded: chain Z residue 224 MET Chi-restraints excluded: chain Z residue 299 LYS Chi-restraints excluded: chain Z residue 306 LEU Chi-restraints excluded: chain Z residue 388 LEU Chi-restraints excluded: chain Z residue 392 LYS Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain Z residue 462 SER Chi-restraints excluded: chain Z residue 503 ILE Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain a residue 20 ILE Chi-restraints excluded: chain a residue 40 VAL Chi-restraints excluded: chain a residue 47 VAL Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 142 GLU Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 211 LYS Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 258 MET Chi-restraints excluded: chain a residue 287 LYS Chi-restraints excluded: chain a residue 296 VAL Chi-restraints excluded: chain a residue 322 LYS Chi-restraints excluded: chain a residue 336 THR Chi-restraints excluded: chain a residue 343 ASN Chi-restraints excluded: chain a residue 379 LYS Chi-restraints excluded: chain a residue 499 ASN Chi-restraints excluded: chain a residue 517 VAL Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain a residue 528 LEU Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 146 LYS Chi-restraints excluded: chain b residue 148 MET Chi-restraints excluded: chain b residue 165 ILE Chi-restraints excluded: chain b residue 175 GLU Chi-restraints excluded: chain b residue 196 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 384 LEU Chi-restraints excluded: chain b residue 420 GLN Chi-restraints excluded: chain b residue 437 LEU Chi-restraints excluded: chain d residue 47 MET Chi-restraints excluded: chain d residue 56 ILE Chi-restraints excluded: chain d residue 93 THR Chi-restraints excluded: chain d residue 94 THR Chi-restraints excluded: chain d residue 145 SER Chi-restraints excluded: chain d residue 160 SER Chi-restraints excluded: chain d residue 179 LEU Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain d residue 209 MET Chi-restraints excluded: chain d residue 236 LEU Chi-restraints excluded: chain d residue 254 VAL Chi-restraints excluded: chain d residue 282 LYS Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 292 ILE Chi-restraints excluded: chain d residue 312 VAL Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 342 ASP Chi-restraints excluded: chain d residue 349 LEU Chi-restraints excluded: chain d residue 405 VAL Chi-restraints excluded: chain d residue 436 GLN Chi-restraints excluded: chain e residue 40 ARG Chi-restraints excluded: chain e residue 145 LYS Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 193 VAL Chi-restraints excluded: chain e residue 200 PHE Chi-restraints excluded: chain e residue 212 MET Chi-restraints excluded: chain e residue 225 LYS Chi-restraints excluded: chain e residue 236 ASP Chi-restraints excluded: chain e residue 247 LYS Chi-restraints excluded: chain e residue 259 LEU Chi-restraints excluded: chain e residue 269 LEU Chi-restraints excluded: chain e residue 272 LEU Chi-restraints excluded: chain e residue 283 THR Chi-restraints excluded: chain e residue 309 MET Chi-restraints excluded: chain e residue 327 PHE Chi-restraints excluded: chain e residue 392 MET Chi-restraints excluded: chain e residue 404 VAL Chi-restraints excluded: chain e residue 412 ASN Chi-restraints excluded: chain e residue 439 VAL Chi-restraints excluded: chain e residue 440 VAL Chi-restraints excluded: chain e residue 495 LEU Chi-restraints excluded: chain e residue 523 LYS Chi-restraints excluded: chain e residue 551 ILE Chi-restraints excluded: chain e residue 554 VAL Chi-restraints excluded: chain g residue 19 GLN Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 56 VAL Chi-restraints excluded: chain g residue 58 THR Chi-restraints excluded: chain g residue 79 LEU Chi-restraints excluded: chain g residue 201 LYS Chi-restraints excluded: chain g residue 220 LEU Chi-restraints excluded: chain g residue 251 GLU Chi-restraints excluded: chain g residue 270 ASN Chi-restraints excluded: chain g residue 279 GLN Chi-restraints excluded: chain g residue 297 THR Chi-restraints excluded: chain g residue 306 GLN Chi-restraints excluded: chain g residue 320 VAL Chi-restraints excluded: chain g residue 462 VAL Chi-restraints excluded: chain g residue 467 MET Chi-restraints excluded: chain g residue 505 VAL Chi-restraints excluded: chain g residue 527 LEU Chi-restraints excluded: chain g residue 586 ILE Chi-restraints excluded: chain h residue 23 LYS Chi-restraints excluded: chain h residue 33 CYS Chi-restraints excluded: chain h residue 60 THR Chi-restraints excluded: chain h residue 62 ILE Chi-restraints excluded: chain h residue 93 GLU Chi-restraints excluded: chain h residue 109 MET Chi-restraints excluded: chain h residue 161 CYS Chi-restraints excluded: chain h residue 216 ASN Chi-restraints excluded: chain h residue 261 VAL Chi-restraints excluded: chain h residue 385 VAL Chi-restraints excluded: chain h residue 416 THR Chi-restraints excluded: chain h residue 522 GLU 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 64 ILE Chi-restraints excluded: chain q residue 93 LYS Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 136 LYS Chi-restraints excluded: chain q residue 143 ASP Chi-restraints excluded: chain q residue 256 ILE Chi-restraints excluded: chain q residue 294 MET Chi-restraints excluded: chain q residue 326 LYS Chi-restraints excluded: chain q residue 327 PHE Chi-restraints excluded: chain q residue 378 ILE Chi-restraints excluded: chain q residue 418 LYS Chi-restraints excluded: chain q residue 450 LYS Chi-restraints excluded: chain q residue 458 VAL Chi-restraints excluded: chain q residue 475 LEU Chi-restraints excluded: chain q residue 499 VAL Chi-restraints excluded: chain q residue 512 ILE Chi-restraints excluded: chain z residue 45 MET Chi-restraints excluded: chain z residue 159 LEU Chi-restraints excluded: chain z residue 191 LEU Chi-restraints excluded: chain z residue 201 HIS Chi-restraints excluded: chain z residue 306 LEU Chi-restraints excluded: chain z residue 408 ASP Chi-restraints excluded: chain z residue 424 ARG Chi-restraints excluded: chain z residue 430 ASN Chi-restraints excluded: chain z residue 472 MET Chi-restraints excluded: chain z residue 530 CYS Chi-restraints excluded: chain z residue 535 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 903 random chunks: chunk 569 optimal weight: 0.8980 chunk 763 optimal weight: 3.9990 chunk 219 optimal weight: 10.0000 chunk 660 optimal weight: 7.9990 chunk 105 optimal weight: 7.9990 chunk 199 optimal weight: 1.9990 chunk 717 optimal weight: 0.9980 chunk 300 optimal weight: 3.9990 chunk 736 optimal weight: 0.6980 chunk 90 optimal weight: 3.9990 chunk 132 optimal weight: 2.9990 overall best weight: 1.5184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 209 HIS A 481 HIS B 172 HIS ** B 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 384 ASN D 395 HIS ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 353 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 24 ASN G 493 GLN ** G 567 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 456 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 271 GLN Q 543 GLN ** T 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 131 GLN ** T 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 526 ASN ** b 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 420 GLN ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 238 GLN ** e 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 251 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 353 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 21 GLN g 455 ASN ** g 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 356 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3672 r_free = 0.3672 target = 0.128962 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3491 r_free = 0.3491 target = 0.116128 restraints weight = 108774.900| |-----------------------------------------------------------------------------| r_work (start): 0.3493 rms_B_bonded: 2.38 r_work: 0.3362 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work (final): 0.3362 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7625 moved from start: 0.7285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 71141 Z= 0.237 Angle : 0.690 12.697 96039 Z= 0.335 Chirality : 0.044 0.201 11394 Planarity : 0.004 0.071 12309 Dihedral : 6.657 139.477 9836 Min Nonbonded Distance : 1.756 Molprobity Statistics. All-atom Clashscore : 14.08 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.69 % Favored : 95.27 % Rotamer: Outliers : 4.41 % Allowed : 27.76 % Favored : 67.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.39 % Cis-general : 0.02 % Twisted Proline : 0.39 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.09), residues: 9049 helix: 0.97 (0.08), residues: 4413 sheet: -0.72 (0.16), residues: 1074 loop : -1.12 (0.10), residues: 3562 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP h 497 HIS 0.014 0.001 HIS D 303 PHE 0.039 0.002 PHE d 169 TYR 0.034 0.002 TYR q 437 ARG 0.011 0.001 ARG e 438 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 40490.38 seconds wall clock time: 697 minutes 19.19 seconds (41839.19 seconds total)