Starting phenix.real_space_refine on Wed Mar 20 01:13:21 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w68_32326/03_2024/7w68_32326.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w68_32326/03_2024/7w68_32326.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w68_32326/03_2024/7w68_32326.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w68_32326/03_2024/7w68_32326.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w68_32326/03_2024/7w68_32326.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w68_32326/03_2024/7w68_32326.pdb" } resolution = 4.4 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= 0.050 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: 4 Type Number sf(0) Gaussians S 147 5.16 5 C 16253 2.51 5 N 4594 2.21 5 O 4839 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 70": "OD1" <-> "OD2" Residue "A TYR 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 102": "OE1" <-> "OE2" Residue "A GLU 103": "OE1" <-> "OE2" Residue "A TYR 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 270": "OD1" <-> "OD2" Residue "A ASP 334": "OD1" <-> "OD2" Residue "A TYR 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 448": "OD1" <-> "OD2" Residue "A ASP 478": "OD1" <-> "OD2" Residue "A TYR 533": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 551": "OD1" <-> "OD2" Residue "A PHE 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 618": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 672": "OE1" <-> "OE2" Residue "A ASP 677": "OD1" <-> "OD2" Residue "A PHE 690": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 691": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 5": "OE1" <-> "OE2" Residue "B GLU 38": "OE1" <-> "OE2" Residue "B PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 64": "OE1" <-> "OE2" Residue "B PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 194": "OD1" <-> "OD2" Residue "B PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 295": "OD1" <-> "OD2" Residue "B ASP 305": "OD1" <-> "OD2" Residue "B TYR 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 331": "NH1" <-> "NH2" Residue "B PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 454": "OD1" <-> "OD2" Residue "B TYR 618": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 621": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 26": "OD1" <-> "OD2" Residue "C GLU 50": "OE1" <-> "OE2" Residue "C GLU 56": "OE1" <-> "OE2" Residue "C PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 64": "OE1" <-> "OE2" Residue "C PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 131": "OD1" <-> "OD2" Residue "C GLU 149": "OE1" <-> "OE2" Residue "C PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 169": "OD1" <-> "OD2" Residue "C GLU 210": "OE1" <-> "OE2" Residue "C ASP 211": "OD1" <-> "OD2" Residue "C PHE 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 294": "OE1" <-> "OE2" Residue "C PHE 336": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 373": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 401": "OD1" <-> "OD2" Residue "C PHE 499": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 509": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 521": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 567": "OD1" <-> "OD2" Residue "D GLU 53": "OE1" <-> "OE2" Residue "D ASP 54": "OD1" <-> "OD2" Residue "D TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 89": "OE1" <-> "OE2" Residue "D GLU 202": "OE1" <-> "OE2" Residue "D TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 226": "OD1" <-> "OD2" Residue "D PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 319": "OD1" <-> "OD2" Residue "D ASP 353": "OD1" <-> "OD2" Residue "D PHE 364": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 463": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 476": "OD1" <-> "OD2" Residue "D PHE 477": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 533": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 557": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 602": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 605": "OE1" <-> "OE2" Residue "D GLU 641": "OE1" <-> "OE2" Residue "D PHE 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 676": "OE1" <-> "OE2" Residue "E ASP 3": "OD1" <-> "OD2" Residue "E GLU 7": "OE1" <-> "OE2" Residue "E PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 15": "OD1" <-> "OD2" Residue "E GLU 26": "OE1" <-> "OE2" Residue "E GLU 35": "OE1" <-> "OE2" Residue "E GLU 86": "OE1" <-> "OE2" Residue "E ASP 92": "OD1" <-> "OD2" Residue "E PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 143": "OD1" <-> "OD2" Residue "E TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 183": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 273": "NH1" <-> "NH2" Residue "E ASP 274": "OD1" <-> "OD2" Residue "E LEU 275": "CD1" <-> "CD2" Residue "E PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 372": "OD1" <-> "OD2" Residue "E TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 424": "OE1" <-> "OE2" Residue "E ASP 449": "OD1" <-> "OD2" Residue "E TYR 493": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 516": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 517": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 525": "OE1" <-> "OE2" Residue "E TYR 529": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 547": "OD1" <-> "OD2" Residue "E TYR 550": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 561": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 722": "OD1" <-> "OD2" Residue "E GLU 738": "OE1" <-> "OE2" Residue "E GLU 740": "OE1" <-> "OE2" Residue "E GLU 748": "OE1" <-> "OE2" Residue "E ASP 767": "OD1" <-> "OD2" Residue "F TYR 2": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 7": "OE1" <-> "OE2" Residue "F GLU 15": "OE1" <-> "OE2" Residue "F TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 54": "OD1" <-> "OD2" Residue "F ASP 55": "OD1" <-> "OD2" Residue "F GLU 64": "OE1" <-> "OE2" Residue "F TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 125": "OE1" <-> "OE2" Residue "F GLU 131": "OE1" <-> "OE2" Residue "F PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 168": "OE1" <-> "OE2" Residue "F ASP 181": "OD1" <-> "OD2" Residue "F TYR 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 329": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 389": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 403": "NH1" <-> "NH2" Residue "F ASP 417": "OD1" <-> "OD2" Residue "F GLU 422": "OE1" <-> "OE2" Residue "F ASP 434": "OD1" <-> "OD2" Residue "F PHE 443": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 488": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 519": "OD1" <-> "OD2" Residue "F PHE 547": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 548": "OE1" <-> "OE2" Residue "F TYR 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 581": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 593": "OD1" <-> "OD2" Residue "F TYR 596": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 25833 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 4443 Number of conformers: 1 Conformer: "" Number of residues, atoms: 560, 4443 Classifications: {'peptide': 560} Link IDs: {'PTRANS': 20, 'TRANS': 539} Chain breaks: 6 Chain: "B" Number of atoms: 3912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 498, 3912 Classifications: {'peptide': 498} Link IDs: {'PTRANS': 16, 'TRANS': 481} Chain breaks: 6 Chain: "C" Number of atoms: 4227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4227 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 22, 'TRANS': 506} Chain breaks: 6 Chain: "D" Number of atoms: 3349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3349 Classifications: {'peptide': 426} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 409} Chain breaks: 7 Chain: "E" Number of atoms: 5335 Number of conformers: 1 Conformer: "" Number of residues, atoms: 661, 5335 Classifications: {'peptide': 661} Link IDs: {'PTRANS': 18, 'TRANS': 642} Chain breaks: 3 Chain: "F" Number of atoms: 4567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 575, 4567 Classifications: {'peptide': 575} Link IDs: {'PTRANS': 24, 'TRANS': 550} Chain breaks: 3 Time building chain proxies: 13.57, per 1000 atoms: 0.53 Number of scatterers: 25833 At special positions: 0 Unit cell: (147.34, 146.28, 170.66, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 147 16.00 O 4839 8.00 N 4594 7.00 C 16253 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 394 " - pdb=" SG CYS A 434 " distance=2.03 Simple disulfide: pdb=" SG CYS F 438 " - pdb=" SG CYS F 478 " distance=2.03 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 Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 10.84 Conformation dependent library (CDL) restraints added in 4.7 seconds 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6194 Finding SS restraints... Secondary structure from input PDB file: 141 helices and 29 sheets defined 45.1% alpha, 9.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.40 Creating SS restraints... Processing helix chain 'A' and resid 4 through 13 Processing helix chain 'A' and resid 22 through 32 removed outlier: 3.611A pdb=" N SER A 30 " --> pdb=" O LYS A 26 " (cutoff:3.500A) Processing helix chain 'A' and resid 43 through 51 removed outlier: 3.598A pdb=" N ALA A 48 " --> pdb=" O TYR A 44 " (cutoff:3.500A) Processing helix chain 'A' and resid 51 through 56 removed outlier: 4.306A pdb=" N ALA A 55 " --> pdb=" O GLU A 51 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N TYR A 56 " --> pdb=" O HIS A 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 51 through 56' Processing helix chain 'A' and resid 61 through 81 removed outlier: 3.813A pdb=" N GLU A 75 " --> pdb=" O GLU A 71 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL A 77 " --> pdb=" O ALA A 73 " (cutoff:3.500A) Processing helix chain 'A' and resid 82 through 87 Processing helix chain 'A' and resid 108 through 112 removed outlier: 3.525A pdb=" N LEU A 112 " --> pdb=" O GLN A 109 " (cutoff:3.500A) Processing helix chain 'A' and resid 179 through 183 Processing helix chain 'A' and resid 232 through 237 removed outlier: 3.742A pdb=" N LEU A 236 " --> pdb=" O ASP A 233 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 279 removed outlier: 3.686A pdb=" N SER A 276 " --> pdb=" O LYS A 272 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LYS A 279 " --> pdb=" O THR A 275 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 287 removed outlier: 3.719A pdb=" N LYS A 286 " --> pdb=" O GLN A 282 " (cutoff:3.500A) Processing helix chain 'A' and resid 298 through 311 removed outlier: 3.725A pdb=" N GLY A 304 " --> pdb=" O ASP A 300 " (cutoff:3.500A) Processing helix chain 'A' and resid 338 through 343 removed outlier: 3.896A pdb=" N LEU A 343 " --> pdb=" O LYS A 339 " (cutoff:3.500A) Processing helix chain 'A' and resid 344 through 350 removed outlier: 3.950A pdb=" N LYS A 348 " --> pdb=" O LYS A 344 " (cutoff:3.500A) Processing helix chain 'A' and resid 384 through 389 Processing helix chain 'A' and resid 403 through 417 Processing helix chain 'A' and resid 453 through 457 Processing helix chain 'A' and resid 460 through 465 Processing helix chain 'A' and resid 478 through 497 removed outlier: 3.862A pdb=" N ALA A 486 " --> pdb=" O ASP A 482 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG A 495 " --> pdb=" O GLY A 491 " (cutoff:3.500A) Processing helix chain 'A' and resid 532 through 540 removed outlier: 3.569A pdb=" N GLU A 539 " --> pdb=" O ILE A 535 " (cutoff:3.500A) Processing helix chain 'A' and resid 549 through 567 removed outlier: 3.733A pdb=" N TYR A 557 " --> pdb=" O VAL A 553 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP A 559 " --> pdb=" O LYS A 555 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR A 567 " --> pdb=" O GLU A 563 " (cutoff:3.500A) Processing helix chain 'A' and resid 573 through 592 removed outlier: 3.635A pdb=" N SER A 579 " --> pdb=" O ARG A 575 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ARG A 582 " --> pdb=" O GLU A 578 " (cutoff:3.500A) Processing helix chain 'A' and resid 597 through 615 Processing helix chain 'A' and resid 619 through 630 removed outlier: 4.586A pdb=" N ARG A 625 " --> pdb=" O MET A 621 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N LYS A 626 " --> pdb=" O ARG A 622 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N THR A 627 " --> pdb=" O SER A 623 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE A 628 " --> pdb=" O MET A 624 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ALA A 629 " --> pdb=" O ARG A 625 " (cutoff:3.500A) Processing helix chain 'A' and resid 673 through 681 removed outlier: 3.512A pdb=" N LYS A 678 " --> pdb=" O ASP A 674 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA A 679 " --> pdb=" O LEU A 675 " (cutoff:3.500A) Processing helix chain 'A' and resid 691 through 696 removed outlier: 3.934A pdb=" N PHE A 696 " --> pdb=" O ASP A 692 " (cutoff:3.500A) Processing helix chain 'B' and resid 17 through 22 Processing helix chain 'B' and resid 35 through 55 removed outlier: 3.960A pdb=" N VAL B 41 " --> pdb=" O PHE B 37 " (cutoff:3.500A) Processing helix chain 'B' and resid 79 through 83 Processing helix chain 'B' and resid 84 through 88 Processing helix chain 'B' and resid 172 through 175 Processing helix chain 'B' and resid 189 through 193 Processing helix chain 'B' and resid 247 through 255 Processing helix chain 'B' and resid 261 through 270 removed outlier: 4.340A pdb=" N LYS B 268 " --> pdb=" O ASP B 264 " (cutoff:3.500A) Processing helix chain 'B' and resid 277 through 289 removed outlier: 3.590A pdb=" N LYS B 282 " --> pdb=" O ASP B 278 " (cutoff:3.500A) Processing helix chain 'B' and resid 317 through 328 Processing helix chain 'B' and resid 363 through 368 Processing helix chain 'B' and resid 377 through 381 Processing helix chain 'B' and resid 382 through 396 removed outlier: 4.067A pdb=" N ILE B 389 " --> pdb=" O ASP B 385 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N HIS B 390 " --> pdb=" O ARG B 386 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU B 391 " --> pdb=" O THR B 387 " (cutoff:3.500A) Processing helix chain 'B' and resid 431 through 436 Processing helix chain 'B' and resid 441 through 446 Processing helix chain 'B' and resid 457 through 470 removed outlier: 3.619A pdb=" N GLU B 463 " --> pdb=" O GLU B 459 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER B 465 " --> pdb=" O ASP B 461 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ASP B 466 " --> pdb=" O ARG B 462 " (cutoff:3.500A) Processing helix chain 'B' and resid 532 through 543 removed outlier: 3.716A pdb=" N HIS B 540 " --> pdb=" O LYS B 536 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL B 541 " --> pdb=" O LYS B 537 " (cutoff:3.500A) Processing helix chain 'B' and resid 550 through 568 removed outlier: 4.535A pdb=" N SER B 562 " --> pdb=" O ALA B 558 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ARG B 563 " --> pdb=" O GLU B 559 " (cutoff:3.500A) Processing helix chain 'B' and resid 580 through 599 removed outlier: 4.049A pdb=" N LEU B 585 " --> pdb=" O THR B 581 " (cutoff:3.500A) removed outlier: 5.257A pdb=" N GLU B 586 " --> pdb=" O ALA B 582 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS B 595 " --> pdb=" O LEU B 591 " (cutoff:3.500A) Processing helix chain 'B' and resid 607 through 621 removed outlier: 4.294A pdb=" N ALA B 612 " --> pdb=" O ASP B 608 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N VAL B 613 " --> pdb=" O ALA B 609 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 24 removed outlier: 3.538A pdb=" N PHE C 17 " --> pdb=" O CYS C 13 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ARG C 19 " --> pdb=" O GLU C 15 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLN C 22 " --> pdb=" O GLN C 18 " (cutoff:3.500A) Processing helix chain 'C' and resid 46 through 53 removed outlier: 3.803A pdb=" N GLU C 50 " --> pdb=" O GLN C 46 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASN C 52 " --> pdb=" O LEU C 48 " (cutoff:3.500A) Processing helix chain 'C' and resid 64 through 69 removed outlier: 3.714A pdb=" N LYS C 67 " --> pdb=" O GLU C 64 " (cutoff:3.500A) Processing helix chain 'C' and resid 70 through 76 removed outlier: 4.320A pdb=" N GLN C 76 " --> pdb=" O ASN C 72 " (cutoff:3.500A) Processing helix chain 'C' and resid 80 through 83 Processing helix chain 'C' and resid 84 through 100 removed outlier: 3.862A pdb=" N ASN C 93 " --> pdb=" O ASP C 89 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASP C 98 " --> pdb=" O GLU C 94 " (cutoff:3.500A) Processing helix chain 'C' and resid 183 through 188 Processing helix chain 'C' and resid 188 through 193 Processing helix chain 'C' and resid 293 through 306 Processing helix chain 'C' and resid 308 through 317 removed outlier: 3.551A pdb=" N ALA C 314 " --> pdb=" O TYR C 310 " (cutoff:3.500A) Processing helix chain 'C' and resid 324 through 336 removed outlier: 4.186A pdb=" N GLY C 330 " --> pdb=" O ASP C 326 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE C 331 " --> pdb=" O ILE C 327 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU C 332 " --> pdb=" O LYS C 328 " (cutoff:3.500A) Processing helix chain 'C' and resid 366 through 378 Processing helix chain 'C' and resid 390 through 394 Processing helix chain 'C' and resid 426 through 430 removed outlier: 3.577A pdb=" N MET C 430 " --> pdb=" O PHE C 427 " (cutoff:3.500A) Processing helix chain 'C' and resid 435 through 442 Processing helix chain 'C' and resid 491 through 495 Processing helix chain 'C' and resid 506 through 521 Processing helix chain 'C' and resid 534 through 549 removed outlier: 3.878A pdb=" N ALA C 543 " --> pdb=" O LYS C 539 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ALA C 545 " --> pdb=" O TYR C 541 " (cutoff:3.500A) Processing helix chain 'C' and resid 557 through 571 removed outlier: 3.537A pdb=" N ILE C 562 " --> pdb=" O SER C 558 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL C 566 " --> pdb=" O ILE C 562 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE C 571 " --> pdb=" O ASP C 567 " (cutoff:3.500A) Processing helix chain 'C' and resid 583 through 598 removed outlier: 4.347A pdb=" N ALA C 594 " --> pdb=" O ARG C 590 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N HIS C 595 " --> pdb=" O LEU C 591 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ALA C 596 " --> pdb=" O ALA C 592 " (cutoff:3.500A) Processing helix chain 'C' and resid 609 through 623 removed outlier: 3.538A pdb=" N LYS C 613 " --> pdb=" O VAL C 609 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG C 614 " --> pdb=" O GLU C 610 " (cutoff:3.500A) Processing helix chain 'D' and resid 55 through 62 removed outlier: 3.546A pdb=" N LYS D 61 " --> pdb=" O ASP D 57 " (cutoff:3.500A) Processing helix chain 'D' and resid 62 through 82 removed outlier: 4.281A pdb=" N HIS D 66 " --> pdb=" O GLN D 62 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N GLN D 68 " --> pdb=" O ALA D 64 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU D 70 " --> pdb=" O HIS D 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 88 through 90 No H-bonds generated for 'chain 'D' and resid 88 through 90' Processing helix chain 'D' and resid 91 through 96 Processing helix chain 'D' and resid 288 through 299 Processing helix chain 'D' and resid 301 through 309 removed outlier: 3.695A pdb=" N VAL D 305 " --> pdb=" O ASN D 301 " (cutoff:3.500A) Processing helix chain 'D' and resid 317 through 328 removed outlier: 3.691A pdb=" N ILE D 324 " --> pdb=" O MET D 320 " (cutoff:3.500A) Processing helix chain 'D' and resid 357 through 367 Processing helix chain 'D' and resid 418 through 421 Processing helix chain 'D' and resid 422 through 436 removed outlier: 4.238A pdb=" N ALA D 428 " --> pdb=" O ASP D 424 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N HIS D 430 " --> pdb=" O ARG D 426 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N GLU D 431 " --> pdb=" O VAL D 427 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA D 432 " --> pdb=" O ALA D 428 " (cutoff:3.500A) Processing helix chain 'D' and resid 480 through 485 removed outlier: 3.655A pdb=" N PHE D 485 " --> pdb=" O LEU D 482 " (cutoff:3.500A) Processing helix chain 'D' and resid 528 through 540 removed outlier: 4.103A pdb=" N ALA D 535 " --> pdb=" O LYS D 531 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR D 536 " --> pdb=" O LYS D 532 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N CYS D 537 " --> pdb=" O PHE D 533 " (cutoff:3.500A) Processing helix chain 'D' and resid 546 through 563 Processing helix chain 'D' and resid 579 through 599 removed outlier: 3.838A pdb=" N GLU D 592 " --> pdb=" O VAL D 588 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU D 594 " --> pdb=" O ILE D 590 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER D 595 " --> pdb=" O ALA D 591 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS D 596 " --> pdb=" O GLU D 592 " (cutoff:3.500A) Processing helix chain 'D' and resid 604 through 624 removed outlier: 3.940A pdb=" N VAL D 617 " --> pdb=" O ARG D 613 " (cutoff:3.500A) Processing helix chain 'D' and resid 638 through 640 No H-bonds generated for 'chain 'D' and resid 638 through 640' Processing helix chain 'D' and resid 641 through 651 removed outlier: 3.543A pdb=" N LYS D 651 " --> pdb=" O GLU D 647 " (cutoff:3.500A) Processing helix chain 'D' and resid 664 through 672 Processing helix chain 'D' and resid 675 through 682 Processing helix chain 'D' and resid 683 through 686 Processing helix chain 'D' and resid 691 through 701 Processing helix chain 'E' and resid 2 through 17 removed outlier: 3.805A pdb=" N CYS E 9 " --> pdb=" O VAL E 5 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N GLN E 10 " --> pdb=" O ALA E 6 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS E 11 " --> pdb=" O GLU E 7 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N PHE E 16 " --> pdb=" O LEU E 12 " (cutoff:3.500A) Processing helix chain 'E' and resid 26 through 38 removed outlier: 3.847A pdb=" N ARG E 38 " --> pdb=" O GLU E 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 48 through 77 removed outlier: 3.557A pdb=" N GLU E 52 " --> pdb=" O PHE E 48 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLN E 53 " --> pdb=" O VAL E 49 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLN E 56 " --> pdb=" O GLU E 52 " (cutoff:3.500A) removed outlier: 7.942A pdb=" N GLN E 57 " --> pdb=" O GLN E 53 " (cutoff:3.500A) removed outlier: 7.335A pdb=" N LEU E 58 " --> pdb=" O PHE E 54 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N GLN E 63 " --> pdb=" O SER E 59 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N TYR E 67 " --> pdb=" O GLN E 63 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N ARG E 68 " --> pdb=" O GLU E 64 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR E 70 " --> pdb=" O PHE E 66 " (cutoff:3.500A) Proline residue: E 71 - end of helix removed outlier: 3.848A pdb=" N ARG E 75 " --> pdb=" O PRO E 71 " (cutoff:3.500A) Processing helix chain 'E' and resid 78 through 82 removed outlier: 4.362A pdb=" N VAL E 81 " --> pdb=" O LYS E 78 " (cutoff:3.500A) Processing helix chain 'E' and resid 83 through 87 removed outlier: 3.627A pdb=" N ILE E 87 " --> pdb=" O ARG E 84 " (cutoff:3.500A) Processing helix chain 'E' and resid 110 through 114 Processing helix chain 'E' and resid 194 through 198 Processing helix chain 'E' and resid 214 through 216 No H-bonds generated for 'chain 'E' and resid 214 through 216' Processing helix chain 'E' and resid 268 through 271 removed outlier: 3.935A pdb=" N GLY E 271 " --> pdb=" O ARG E 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 268 through 271' Processing helix chain 'E' and resid 272 through 277 removed outlier: 4.040A pdb=" N SER E 276 " --> pdb=" O VAL E 272 " (cutoff:3.500A) Processing helix chain 'E' and resid 311 through 326 Processing helix chain 'E' and resid 328 through 338 removed outlier: 3.934A pdb=" N THR E 335 " --> pdb=" O HIS E 331 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N SER E 336 " --> pdb=" O ASN E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 344 through 356 removed outlier: 3.799A pdb=" N PHE E 356 " --> pdb=" O LEU E 352 " (cutoff:3.500A) Processing helix chain 'E' and resid 385 through 394 removed outlier: 3.801A pdb=" N LEU E 389 " --> pdb=" O LYS E 385 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU E 394 " --> pdb=" O LYS E 390 " (cutoff:3.500A) Processing helix chain 'E' and resid 432 through 436 Processing helix chain 'E' and resid 444 through 448 Processing helix chain 'E' and resid 452 through 463 removed outlier: 4.286A pdb=" N HIS E 457 " --> pdb=" O GLN E 453 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU E 458 " --> pdb=" O VAL E 454 " (cutoff:3.500A) Processing helix chain 'E' and resid 498 through 503 Processing helix chain 'E' and resid 506 through 511 Processing helix chain 'E' and resid 524 through 540 removed outlier: 3.638A pdb=" N TYR E 529 " --> pdb=" O GLU E 525 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N ALA E 530 " --> pdb=" O VAL E 526 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ALA E 532 " --> pdb=" O ASP E 528 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ARG E 533 " --> pdb=" O TYR E 529 " (cutoff:3.500A) Processing helix chain 'E' and resid 541 through 544 Processing helix chain 'E' and resid 553 through 563 Processing helix chain 'E' and resid 573 through 590 Processing helix chain 'E' and resid 600 through 619 removed outlier: 3.889A pdb=" N GLU E 612 " --> pdb=" O ILE E 608 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ALA E 613 " --> pdb=" O ARG E 609 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N MET E 614 " --> pdb=" O LEU E 610 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA E 615 " --> pdb=" O SER E 611 " (cutoff:3.500A) Processing helix chain 'E' and resid 624 through 642 removed outlier: 4.645A pdb=" N ALA E 631 " --> pdb=" O HIS E 627 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N PHE E 632 " --> pdb=" O VAL E 628 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER E 638 " --> pdb=" O LEU E 634 " (cutoff:3.500A) Processing helix chain 'E' and resid 706 through 717 removed outlier: 3.757A pdb=" N ILE E 710 " --> pdb=" O ILE E 706 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N HIS E 713 " --> pdb=" O LEU E 709 " (cutoff:3.500A) Processing helix chain 'E' and resid 717 through 723 Processing helix chain 'E' and resid 727 through 739 removed outlier: 3.679A pdb=" N TYR E 735 " --> pdb=" O LEU E 731 " (cutoff:3.500A) Processing helix chain 'E' and resid 746 through 763 removed outlier: 4.405A pdb=" N ILE E 750 " --> pdb=" O GLU E 746 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN E 751 " --> pdb=" O GLU E 747 " (cutoff:3.500A) Processing helix chain 'F' and resid 5 through 17 removed outlier: 4.111A pdb=" N TYR F 17 " --> pdb=" O LEU F 13 " (cutoff:3.500A) Processing helix chain 'F' and resid 27 through 38 removed outlier: 3.605A pdb=" N LEU F 33 " --> pdb=" O TYR F 29 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG F 35 " --> pdb=" O ASN F 31 " (cutoff:3.500A) Processing helix chain 'F' and resid 48 through 53 removed outlier: 3.568A pdb=" N ALA F 52 " --> pdb=" O LEU F 48 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU F 53 " --> pdb=" O ASP F 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 48 through 53' Processing helix chain 'F' and resid 59 through 65 Processing helix chain 'F' and resid 65 through 85 removed outlier: 3.502A pdb=" N ALA F 76 " --> pdb=" O LEU F 72 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU F 81 " --> pdb=" O VAL F 77 " (cutoff:3.500A) Proline residue: F 82 - end of helix Processing helix chain 'F' and resid 137 through 140 removed outlier: 3.713A pdb=" N ASN F 140 " --> pdb=" O PRO F 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 137 through 140' Processing helix chain 'F' and resid 144 through 148 removed outlier: 3.902A pdb=" N VAL F 148 " --> pdb=" O ILE F 145 " (cutoff:3.500A) Processing helix chain 'F' and resid 219 through 223 removed outlier: 4.221A pdb=" N GLY F 222 " --> pdb=" O GLN F 219 " (cutoff:3.500A) Processing helix chain 'F' and resid 256 through 258 No H-bonds generated for 'chain 'F' and resid 256 through 258' Processing helix chain 'F' and resid 327 through 335 removed outlier: 5.687A pdb=" N ALA F 333 " --> pdb=" O TYR F 329 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA F 334 " --> pdb=" O GLU F 330 " (cutoff:3.500A) Processing helix chain 'F' and resid 343 through 356 removed outlier: 3.907A pdb=" N LYS F 347 " --> pdb=" O HIS F 343 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ALA F 349 " --> pdb=" O ASP F 345 " (cutoff:3.500A) Processing helix chain 'F' and resid 365 through 370 removed outlier: 3.879A pdb=" N GLY F 369 " --> pdb=" O LYS F 366 " (cutoff:3.500A) Processing helix chain 'F' and resid 385 through 394 Processing helix chain 'F' and resid 406 through 410 Processing helix chain 'F' and resid 428 through 433 Processing helix chain 'F' and resid 442 through 446 Processing helix chain 'F' and resid 451 through 458 Processing helix chain 'F' and resid 504 through 509 Processing helix chain 'F' and resid 522 through 536 Processing helix chain 'F' and resid 551 through 564 removed outlier: 3.616A pdb=" N MET F 561 " --> pdb=" O ARG F 557 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N CYS F 562 " --> pdb=" O TYR F 558 " (cutoff:3.500A) Processing helix chain 'F' and resid 570 through 572 No H-bonds generated for 'chain 'F' and resid 570 through 572' Processing helix chain 'F' and resid 573 through 592 removed outlier: 3.816A pdb=" N THR F 578 " --> pdb=" O ALA F 574 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLU F 583 " --> pdb=" O ALA F 579 " (cutoff:3.500A) Processing helix chain 'F' and resid 598 through 616 removed outlier: 3.963A pdb=" N LEU F 602 " --> pdb=" O SER F 598 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ARG F 614 " --> pdb=" O THR F 610 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU F 615 " --> pdb=" O ALA F 611 " (cutoff:3.500A) Processing helix chain 'F' and resid 622 through 637 removed outlier: 3.518A pdb=" N VAL F 626 " --> pdb=" O GLU F 622 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 204 through 208 removed outlier: 7.154A pdb=" N ARG A 185 " --> pdb=" O CYS A 125 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N CYS A 125 " --> pdb=" O ARG A 185 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N ARG A 187 " --> pdb=" O THR A 123 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N THR A 225 " --> pdb=" O ASN A 252 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 204 through 208 removed outlier: 7.154A pdb=" N ARG A 185 " --> pdb=" O CYS A 125 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N CYS A 125 " --> pdb=" O ARG A 185 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N ARG A 187 " --> pdb=" O THR A 123 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N CYS A 125 " --> pdb=" O LEU A 381 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 353 through 355 removed outlier: 6.629A pdb=" N ILE A 354 " --> pdb=" O LEU A 395 " (cutoff:3.500A) removed outlier: 8.753A pdb=" N ASP A 397 " --> pdb=" O ILE A 354 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N VAL A 329 " --> pdb=" O ALA A 438 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 418 through 421 Processing sheet with id=AA5, first strand: chain 'B' and resid 105 through 107 removed outlier: 3.697A pdb=" N ARG B 105 " --> pdb=" O HIS B 163 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N ASP B 185 " --> pdb=" O THR B 225 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N LEU B 227 " --> pdb=" O ARG B 209 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N ARG B 209 " --> pdb=" O LEU B 227 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N ALA B 229 " --> pdb=" O THR B 207 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N THR B 207 " --> pdb=" O ALA B 229 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLY B 96 " --> pdb=" O VAL B 202 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 332 through 336 removed outlier: 3.512A pdb=" N ILE B 333 " --> pdb=" O VAL B 372 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N GLY B 371 " --> pdb=" O SER B 414 " (cutoff:3.500A) removed outlier: 8.028A pdb=" N LEU B 416 " --> pdb=" O GLY B 371 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N VAL B 373 " --> pdb=" O LEU B 416 " (cutoff:3.500A) removed outlier: 7.872A pdb=" N ALA B 418 " --> pdb=" O VAL B 373 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ILE B 375 " --> pdb=" O ALA B 418 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N ILE B 308 " --> pdb=" O ALA B 417 " (cutoff:3.500A) removed outlier: 8.060A pdb=" N ALA B 419 " --> pdb=" O ILE B 308 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N LEU B 310 " --> pdb=" O ALA B 419 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEU B 309 " --> pdb=" O PHE B 450 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 397 through 401 Processing sheet with id=AA8, first strand: chain 'C' and resid 133 through 135 Processing sheet with id=AA9, first strand: chain 'C' and resid 138 through 143 removed outlier: 5.021A pdb=" N VAL C 140 " --> pdb=" O GLN C 206 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N GLN C 206 " --> pdb=" O VAL C 140 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 155 through 156 Processing sheet with id=AB2, first strand: chain 'C' and resid 249 through 251 Processing sheet with id=AB3, first strand: chain 'C' and resid 382 through 383 removed outlier: 6.312A pdb=" N GLN C 382 " --> pdb=" O CYS C 423 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N CYS C 422 " --> pdb=" O LEU C 465 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'C' and resid 399 through 400 Processing sheet with id=AB5, first strand: chain 'C' and resid 446 through 449 Processing sheet with id=AB6, first strand: chain 'D' and resid 373 through 374 removed outlier: 7.592A pdb=" N VAL D 373 " --> pdb=" O CYS D 414 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N ASP D 416 " --> pdb=" O VAL D 373 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N VAL D 413 " --> pdb=" O LEU D 456 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ALA D 458 " --> pdb=" O VAL D 413 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N ILE D 415 " --> pdb=" O ALA D 458 " (cutoff:3.500A) removed outlier: 5.458A pdb=" N LEU D 349 " --> pdb=" O ILE D 488 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 437 through 439 Processing sheet with id=AB8, first strand: chain 'E' and resid 46 through 47 removed outlier: 7.226A pdb=" N VAL E 46 " --> pdb=" O GLN E 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'E' and resid 134 through 137 removed outlier: 6.541A pdb=" N ARG E 182 " --> pdb=" O VAL E 135 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 186 through 191 Processing sheet with id=AC2, first strand: chain 'E' and resid 400 through 401 removed outlier: 5.858A pdb=" N CYS E 440 " --> pdb=" O LEU E 483 " (cutoff:3.500A) removed outlier: 7.779A pdb=" N ALA E 485 " --> pdb=" O CYS E 440 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N ILE E 442 " --> pdb=" O ALA E 485 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N VAL E 375 " --> pdb=" O ALA E 484 " (cutoff:3.500A) removed outlier: 7.905A pdb=" N ALA E 486 " --> pdb=" O VAL E 375 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ILE E 377 " --> pdb=" O ALA E 486 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 467 through 468 Processing sheet with id=AC4, first strand: chain 'F' and resid 43 through 44 Processing sheet with id=AC5, first strand: chain 'F' and resid 142 through 143 Processing sheet with id=AC6, first strand: chain 'F' and resid 162 through 164 removed outlier: 6.250A pdb=" N ARG F 224 " --> pdb=" O VAL F 174 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'F' and resid 162 through 164 removed outlier: 4.633A pdb=" N GLU F 254 " --> pdb=" O ALA F 296 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'F' and resid 166 through 168 removed outlier: 5.393A pdb=" N VAL F 166 " --> pdb=" O THR F 424 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N THR F 424 " --> pdb=" O VAL F 166 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLU F 422 " --> pdb=" O GLU F 168 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 483 through 484 removed outlier: 8.313A pdb=" N ALA F 484 " --> pdb=" O ILE F 373 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N LEU F 375 " --> pdb=" O ALA F 484 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'F' and resid 397 through 401 Processing sheet with id=AD2, first strand: chain 'F' and resid 463 through 464 929 hydrogen bonds defined for protein. 2562 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: 7.77 Time building geometry restraints manager: 11.59 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: 4374 1.28 - 1.42: 6350 1.42 - 1.56: 15204 1.56 - 1.70: 64 1.70 - 1.85: 237 Bond restraints: 26229 Sorted by residual: bond pdb=" N GLN E 153 " pdb=" CA GLN E 153 " ideal model delta sigma weight residual 1.457 1.643 -0.186 1.29e-02 6.01e+03 2.08e+02 bond pdb=" C ILE E 203 " pdb=" N PRO E 204 " ideal model delta sigma weight residual 1.331 1.499 -0.167 1.21e-02 6.83e+03 1.91e+02 bond pdb=" CA GLN E 153 " pdb=" C GLN E 153 " ideal model delta sigma weight residual 1.523 1.340 0.183 1.34e-02 5.57e+03 1.87e+02 bond pdb=" CA ILE B 436 " pdb=" CB ILE B 436 " ideal model delta sigma weight residual 1.540 1.687 -0.146 1.15e-02 7.56e+03 1.62e+02 bond pdb=" N MET B 433 " pdb=" CA MET B 433 " ideal model delta sigma weight residual 1.458 1.296 0.161 1.30e-02 5.92e+03 1.54e+02 ... (remaining 26224 not shown) Histogram of bond angle deviations from ideal: 79.00 - 93.89: 8 93.89 - 108.78: 2250 108.78 - 123.67: 31834 123.67 - 138.56: 1242 138.56 - 153.44: 11 Bond angle restraints: 35345 Sorted by residual: angle pdb=" C ASP E 380 " pdb=" N PRO E 381 " pdb=" CA PRO E 381 " ideal model delta sigma weight residual 119.84 153.44 -33.60 1.25e+00 6.40e-01 7.23e+02 angle pdb=" C LEU A 98 " pdb=" N PRO A 99 " pdb=" CA PRO A 99 " ideal model delta sigma weight residual 119.84 145.73 -25.89 1.25e+00 6.40e-01 4.29e+02 angle pdb=" C ILE B 436 " pdb=" CA ILE B 436 " pdb=" CB ILE B 436 " ideal model delta sigma weight residual 111.20 133.76 -22.56 1.24e+00 6.50e-01 3.31e+02 angle pdb=" N PHE E 20 " pdb=" CA PHE E 20 " pdb=" C PHE E 20 " ideal model delta sigma weight residual 111.03 129.48 -18.45 1.11e+00 8.12e-01 2.76e+02 angle pdb=" C LEU D 336 " pdb=" N PRO D 337 " pdb=" CA PRO D 337 " ideal model delta sigma weight residual 119.84 140.32 -20.48 1.25e+00 6.40e-01 2.69e+02 ... (remaining 35340 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.15: 15145 26.15 - 52.31: 959 52.31 - 78.46: 100 78.46 - 104.61: 21 104.61 - 130.76: 3 Dihedral angle restraints: 16228 sinusoidal: 6716 harmonic: 9512 Sorted by residual: dihedral pdb=" CA ALA C 214 " pdb=" C ALA C 214 " pdb=" N GLY C 215 " pdb=" CA GLY C 215 " ideal model delta harmonic sigma weight residual 180.00 49.24 130.76 0 5.00e+00 4.00e-02 6.84e+02 dihedral pdb=" CA MET A 32 " pdb=" C MET A 32 " pdb=" N CYS A 33 " pdb=" CA CYS A 33 " ideal model delta harmonic sigma weight residual -180.00 -53.94 -126.06 0 5.00e+00 4.00e-02 6.36e+02 dihedral pdb=" CA ARG E 164 " pdb=" C ARG E 164 " pdb=" N ASN E 165 " pdb=" CA ASN E 165 " ideal model delta harmonic sigma weight residual 180.00 57.34 122.66 0 5.00e+00 4.00e-02 6.02e+02 ... (remaining 16225 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.561: 3995 0.561 - 1.123: 16 1.123 - 1.684: 15 1.684 - 2.245: 8 2.245 - 2.807: 1 Chirality restraints: 4035 Sorted by residual: chirality pdb=" CG LEU E 275 " pdb=" CB LEU E 275 " pdb=" CD1 LEU E 275 " pdb=" CD2 LEU E 275 " both_signs ideal model delta sigma weight residual False -2.59 0.22 -2.81 2.00e-01 2.50e+01 1.97e+02 chirality pdb=" CG LEU C 77 " pdb=" CB LEU C 77 " pdb=" CD1 LEU C 77 " pdb=" CD2 LEU C 77 " both_signs ideal model delta sigma weight residual False -2.59 -0.74 -1.85 2.00e-01 2.50e+01 8.56e+01 chirality pdb=" CG LEU C 73 " pdb=" CB LEU C 73 " pdb=" CD1 LEU C 73 " pdb=" CD2 LEU C 73 " both_signs ideal model delta sigma weight residual False -2.59 -0.81 -1.78 2.00e-01 2.50e+01 7.95e+01 ... (remaining 4032 not shown) Planarity restraints: 4565 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA THR A 337 " 0.054 2.00e-02 2.50e+03 1.03e-01 1.06e+02 pdb=" C THR A 337 " -0.178 2.00e-02 2.50e+03 pdb=" O THR A 337 " 0.068 2.00e-02 2.50e+03 pdb=" N ALA A 338 " 0.056 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG E 172 " 0.049 2.00e-02 2.50e+03 9.60e-02 9.21e+01 pdb=" C ARG E 172 " -0.166 2.00e-02 2.50e+03 pdb=" O ARG E 172 " 0.064 2.00e-02 2.50e+03 pdb=" N ARG E 173 " 0.053 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS B 107 " -0.043 2.00e-02 2.50e+03 8.71e-02 7.58e+01 pdb=" C LYS B 107 " 0.151 2.00e-02 2.50e+03 pdb=" O LYS B 107 " -0.056 2.00e-02 2.50e+03 pdb=" N VAL B 108 " -0.051 2.00e-02 2.50e+03 ... (remaining 4562 not shown) Histogram of nonbonded interaction distances: 1.13 - 1.88: 11 1.88 - 2.64: 1194 2.64 - 3.39: 40660 3.39 - 4.15: 66318 4.15 - 4.90: 112511 Nonbonded interactions: 220694 Sorted by model distance: nonbonded pdb=" O PHE E 16 " pdb=" CE1 PHE E 20 " model vdw 1.130 3.340 nonbonded pdb=" CB VAL B 109 " pdb=" O SER B 158 " model vdw 1.241 3.470 nonbonded pdb=" CG2 VAL B 109 " pdb=" CB SER B 158 " model vdw 1.254 3.860 nonbonded pdb=" O GLU E 152 " pdb=" NE2 GLN E 159 " model vdw 1.520 2.520 nonbonded pdb=" CG2 VAL B 109 " pdb=" O SER B 158 " model vdw 1.587 3.460 ... (remaining 220689 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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 group one per residue 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: 0.700 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: 0.020 Extract box with map and model: 4.440 Check model and map are aligned: 0.370 Set scattering table: 0.220 Process input model: 67.090 Find NCS groups from input model: 1.110 Set up NCS constraints: 0.090 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:2.730 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 76.780 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6822 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 : 0.013 0.311 26229 Z= 0.840 Angle : 1.730 39.750 35345 Z= 1.016 Chirality : 0.152 2.807 4035 Planarity : 0.011 0.179 4565 Dihedral : 17.017 130.763 10028 Min Nonbonded Distance : 1.130 Molprobity Statistics. All-atom Clashscore : 27.44 Ramachandran Plot: Outliers : 2.65 % Allowed : 15.09 % Favored : 82.27 % Rotamer: Outliers : 2.99 % Allowed : 7.82 % Favored : 89.19 % Cbeta Deviations : 1.13 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 1.87 % 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: -4.91 (0.13), residues: 3175 helix: -3.67 (0.11), residues: 913 sheet: -3.35 (0.25), residues: 323 loop : -3.17 (0.13), residues: 1939 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP F 515 HIS 0.022 0.002 HIS C 271 PHE 0.073 0.003 PHE C 154 TYR 0.037 0.003 TYR E 401 ARG 0.022 0.001 ARG F 490 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1092 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 1007 time to evaluate : 2.716 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 2 ARG cc_start: 0.3991 (OUTLIER) cc_final: 0.2362 (mmt90) REVERT: A 4 GLU cc_start: 0.9140 (mp0) cc_final: 0.8838 (pm20) REVERT: A 26 LYS cc_start: 0.9206 (tttt) cc_final: 0.9005 (tttt) REVERT: A 187 ARG cc_start: 0.8186 (ttt180) cc_final: 0.7844 (ttt180) REVERT: A 191 SER cc_start: 0.6919 (m) cc_final: 0.6593 (t) REVERT: A 204 LYS cc_start: 0.8832 (mtmm) cc_final: 0.8484 (mtmm) REVERT: A 229 HIS cc_start: 0.8291 (m-70) cc_final: 0.8027 (m-70) REVERT: A 250 LEU cc_start: 0.8801 (mt) cc_final: 0.8356 (mt) REVERT: A 252 ASN cc_start: 0.8138 (m110) cc_final: 0.7880 (t0) REVERT: A 272 LYS cc_start: 0.9256 (mttt) cc_final: 0.9026 (mttp) REVERT: A 273 MET cc_start: 0.9021 (ttp) cc_final: 0.8816 (ttp) REVERT: A 274 ILE cc_start: 0.9081 (mt) cc_final: 0.8862 (mt) REVERT: A 296 TYR cc_start: 0.7683 (t80) cc_final: 0.7217 (t80) REVERT: A 300 ASP cc_start: 0.8985 (p0) cc_final: 0.8602 (p0) REVERT: A 302 LYS cc_start: 0.9148 (mttt) cc_final: 0.8925 (mttt) REVERT: A 303 ARG cc_start: 0.8847 (ttm-80) cc_final: 0.8355 (ttm-80) REVERT: A 334 ASP cc_start: 0.6063 (OUTLIER) cc_final: 0.5048 (m-30) REVERT: A 347 GLU cc_start: 0.8155 (pt0) cc_final: 0.7607 (pt0) REVERT: A 357 THR cc_start: 0.8666 (m) cc_final: 0.8200 (p) REVERT: A 362 SER cc_start: 0.5721 (OUTLIER) cc_final: 0.5382 (p) REVERT: A 372 ARG cc_start: 0.8977 (mtp180) cc_final: 0.8608 (mtm180) REVERT: A 397 ASP cc_start: 0.7373 (t0) cc_final: 0.7117 (t0) REVERT: A 398 GLU cc_start: 0.7883 (mt-10) cc_final: 0.7417 (mt-10) REVERT: A 402 MET cc_start: 0.7697 (mtm) cc_final: 0.7269 (mtm) REVERT: A 412 GLU cc_start: 0.9255 (mt-10) cc_final: 0.8994 (mt-10) REVERT: A 414 MET cc_start: 0.9007 (mtm) cc_final: 0.8649 (tmm) REVERT: A 416 GLN cc_start: 0.9100 (mm-40) cc_final: 0.8529 (mm-40) REVERT: A 417 GLN cc_start: 0.8973 (mt0) cc_final: 0.8529 (mp10) REVERT: A 453 PHE cc_start: 0.8650 (t80) cc_final: 0.8413 (t80) REVERT: A 456 ASN cc_start: 0.8118 (t0) cc_final: 0.7538 (t0) REVERT: A 467 PHE cc_start: 0.7649 (m-80) cc_final: 0.6988 (m-80) REVERT: A 474 ARG cc_start: 0.4848 (OUTLIER) cc_final: 0.4542 (tpt-90) REVERT: A 484 MET cc_start: 0.8882 (mtp) cc_final: 0.8081 (mtp) REVERT: A 485 LEU cc_start: 0.8957 (mp) cc_final: 0.8437 (mp) REVERT: A 488 PHE cc_start: 0.8998 (m-10) cc_final: 0.8645 (m-80) REVERT: A 552 LYS cc_start: 0.8207 (mttp) cc_final: 0.7945 (mmtp) REVERT: A 555 LYS cc_start: 0.8628 (tptp) cc_final: 0.8300 (tptp) REVERT: A 573 THR cc_start: 0.8461 (p) cc_final: 0.8248 (m) REVERT: A 578 GLU cc_start: 0.8894 (mt-10) cc_final: 0.8528 (mt-10) REVERT: A 580 MET cc_start: 0.8460 (ttm) cc_final: 0.7933 (ttm) REVERT: A 583 MET cc_start: 0.7056 (mtt) cc_final: 0.5838 (mtt) REVERT: A 585 GLU cc_start: 0.8731 (mt-10) cc_final: 0.8448 (mt-10) REVERT: A 603 MET cc_start: 0.7266 (mmm) cc_final: 0.7041 (mmm) REVERT: A 608 MET cc_start: 0.8926 (mmm) cc_final: 0.7619 (mmm) REVERT: A 612 PHE cc_start: 0.8976 (m-10) cc_final: 0.8524 (m-80) REVERT: A 616 GLN cc_start: 0.8087 (tp-100) cc_final: 0.7686 (tt0) REVERT: A 624 MET cc_start: 0.8430 (mmm) cc_final: 0.7847 (mmm) REVERT: B 97 ILE cc_start: 0.8582 (tt) cc_final: 0.7792 (tt) REVERT: B 171 MET cc_start: 0.8728 (ttp) cc_final: 0.8116 (tmm) REVERT: B 201 ARG cc_start: 0.7966 (mpt180) cc_final: 0.7641 (mpt180) REVERT: B 209 ARG cc_start: 0.8235 (mmm-85) cc_final: 0.7556 (mmm-85) REVERT: B 235 MET cc_start: 0.7199 (tpt) cc_final: 0.6820 (tpt) REVERT: B 250 LYS cc_start: 0.9151 (mttt) cc_final: 0.8931 (mtpt) REVERT: B 254 PHE cc_start: 0.8407 (m-10) cc_final: 0.8206 (m-80) REVERT: B 265 GLN cc_start: 0.8750 (mm-40) cc_final: 0.8324 (mm-40) REVERT: B 277 HIS cc_start: 0.8748 (m-70) cc_final: 0.8334 (m-70) REVERT: B 281 LYS cc_start: 0.8903 (mttt) cc_final: 0.8406 (mmtt) REVERT: B 284 ILE cc_start: 0.8920 (mt) cc_final: 0.8601 (mt) REVERT: B 320 GLN cc_start: 0.8672 (mp10) cc_final: 0.8081 (mp10) REVERT: B 321 LEU cc_start: 0.9152 (mt) cc_final: 0.8794 (mt) REVERT: B 350 THR cc_start: 0.8550 (p) cc_final: 0.8067 (t) REVERT: B 381 MET cc_start: 0.8442 (mtm) cc_final: 0.8167 (tpp) REVERT: B 389 ILE cc_start: 0.8706 (tp) cc_final: 0.8475 (tp) REVERT: B 394 GLU cc_start: 0.8606 (mt-10) cc_final: 0.8075 (mt-10) REVERT: B 408 ARG cc_start: 0.7941 (mtm180) cc_final: 0.7530 (mtm110) REVERT: B 425 ARG cc_start: 0.4695 (OUTLIER) cc_final: 0.4356 (mmp80) REVERT: B 450 PHE cc_start: 0.8381 (m-80) cc_final: 0.8153 (m-80) REVERT: B 452 MET cc_start: 0.7775 (mpp) cc_final: 0.7020 (mpp) REVERT: B 471 MET cc_start: 0.6376 (tpp) cc_final: 0.6051 (tpp) REVERT: B 472 HIS cc_start: 0.7109 (t70) cc_final: 0.6877 (t70) REVERT: B 535 MET cc_start: 0.8275 (tmm) cc_final: 0.7867 (tmm) REVERT: B 536 LYS cc_start: 0.9073 (mttt) cc_final: 0.8729 (mmmt) REVERT: B 549 LEU cc_start: 0.8251 (mt) cc_final: 0.8004 (tt) REVERT: B 559 GLU cc_start: 0.8553 (mt-10) cc_final: 0.7887 (mt-10) REVERT: B 560 GLU cc_start: 0.8327 (mm-30) cc_final: 0.7182 (mm-30) REVERT: B 567 GLN cc_start: 0.8436 (tt0) cc_final: 0.8048 (tt0) REVERT: B 583 ARG cc_start: 0.8180 (ttm110) cc_final: 0.7973 (ttm170) REVERT: B 585 LEU cc_start: 0.8856 (mt) cc_final: 0.8538 (mt) REVERT: B 586 GLU cc_start: 0.8189 (tp30) cc_final: 0.7450 (tp30) REVERT: B 597 LYS cc_start: 0.8404 (mttm) cc_final: 0.7985 (ptpt) REVERT: B 610 GLU cc_start: 0.7593 (tt0) cc_final: 0.7182 (tm-30) REVERT: B 614 GLU cc_start: 0.8598 (mm-30) cc_final: 0.7698 (mm-30) REVERT: C 13 CYS cc_start: 0.6269 (p) cc_final: 0.6064 (p) REVERT: C 64 GLU cc_start: 0.6603 (OUTLIER) cc_final: 0.6164 (mm-30) REVERT: C 76 GLN cc_start: 0.8750 (mt0) cc_final: 0.8258 (mt0) REVERT: C 78 ILE cc_start: 0.8258 (pt) cc_final: 0.7978 (mm) REVERT: C 85 ILE cc_start: 0.9023 (mm) cc_final: 0.8775 (mm) REVERT: C 90 MET cc_start: 0.8906 (mtm) cc_final: 0.8674 (mtm) REVERT: C 126 ASN cc_start: 0.6896 (m-40) cc_final: 0.6479 (t0) REVERT: C 130 ILE cc_start: 0.8301 (mt) cc_final: 0.8025 (tt) REVERT: C 186 HIS cc_start: 0.9181 (m-70) cc_final: 0.8562 (m-70) REVERT: C 202 MET cc_start: 0.7739 (mmm) cc_final: 0.7366 (mmm) REVERT: C 219 HIS cc_start: 0.7749 (m170) cc_final: 0.7061 (m-70) REVERT: C 245 TYR cc_start: 0.8097 (t80) cc_final: 0.7830 (t80) REVERT: C 246 ARG cc_start: 0.8760 (mmt180) cc_final: 0.8179 (mmt180) REVERT: C 250 ILE cc_start: 0.7901 (mt) cc_final: 0.7677 (mm) REVERT: C 260 LYS cc_start: 0.7957 (ttmt) cc_final: 0.7739 (ttmt) REVERT: C 264 LYS cc_start: 0.8324 (tttt) cc_final: 0.7762 (tppt) REVERT: C 266 HIS cc_start: 0.7318 (p-80) cc_final: 0.6825 (p-80) REVERT: C 302 GLU cc_start: 0.8792 (tp30) cc_final: 0.8334 (tp30) REVERT: C 325 GLU cc_start: 0.8107 (pm20) cc_final: 0.7463 (pm20) REVERT: C 326 ASP cc_start: 0.8288 (m-30) cc_final: 0.7787 (m-30) REVERT: C 328 LYS cc_start: 0.8872 (mttt) cc_final: 0.7884 (mttt) REVERT: C 329 LYS cc_start: 0.8829 (mttt) cc_final: 0.8567 (mttt) REVERT: C 335 LEU cc_start: 0.9224 (mt) cc_final: 0.9022 (mt) REVERT: C 367 LYS cc_start: 0.8445 (mtpt) cc_final: 0.8219 (mttp) REVERT: C 372 GLN cc_start: 0.9138 (mm110) cc_final: 0.8783 (mm110) REVERT: C 410 GLN cc_start: 0.8582 (mm-40) cc_final: 0.8231 (mm-40) REVERT: C 416 LEU cc_start: 0.9019 (mt) cc_final: 0.8637 (mt) REVERT: C 430 MET cc_start: 0.8336 (mmm) cc_final: 0.7807 (mmm) REVERT: C 438 LEU cc_start: 0.8637 (mt) cc_final: 0.8432 (mt) REVERT: C 443 GLU cc_start: 0.8541 (mt-10) cc_final: 0.8288 (mt-10) REVERT: C 444 GLN cc_start: 0.8506 (mm-40) cc_final: 0.8245 (mm-40) REVERT: C 457 GLN cc_start: 0.7802 (mp10) cc_final: 0.7469 (mp10) REVERT: C 459 ASN cc_start: 0.7999 (m-40) cc_final: 0.7396 (m-40) REVERT: C 500 LEU cc_start: 0.7966 (mp) cc_final: 0.7653 (mp) REVERT: C 513 LEU cc_start: 0.8798 (tp) cc_final: 0.8593 (tp) REVERT: C 517 LEU cc_start: 0.9045 (mt) cc_final: 0.8648 (mt) REVERT: C 520 LEU cc_start: 0.8604 (tp) cc_final: 0.8402 (tp) REVERT: C 550 MET cc_start: 0.8383 (ttp) cc_final: 0.7886 (ttp) REVERT: C 555 GLU cc_start: 0.8871 (tp30) cc_final: 0.8569 (tp30) REVERT: C 563 GLU cc_start: 0.8957 (mt-10) cc_final: 0.8640 (mp0) REVERT: C 586 GLU cc_start: 0.8467 (mt-10) cc_final: 0.8176 (mt-10) REVERT: C 589 ILE cc_start: 0.8322 (tt) cc_final: 0.7767 (tt) REVERT: C 593 GLU cc_start: 0.8124 (mt-10) cc_final: 0.7710 (mt-10) REVERT: C 610 GLU cc_start: 0.8561 (mt-10) cc_final: 0.8091 (tm-30) REVERT: C 617 ARG cc_start: 0.8854 (ttp-170) cc_final: 0.8533 (ttp-110) REVERT: D 65 GLU cc_start: 0.8821 (mt-10) cc_final: 0.8528 (pm20) REVERT: D 66 HIS cc_start: 0.7911 (m-70) cc_final: 0.7082 (m-70) REVERT: D 289 GLU cc_start: 0.8292 (mt-10) cc_final: 0.7832 (mp0) REVERT: D 291 GLU cc_start: 0.9025 (mt-10) cc_final: 0.8534 (mm-30) REVERT: D 292 GLU cc_start: 0.9337 (tt0) cc_final: 0.9048 (tm-30) REVERT: D 296 LEU cc_start: 0.8986 (mp) cc_final: 0.8386 (mp) REVERT: D 303 TYR cc_start: 0.8741 (t80) cc_final: 0.7960 (t80) REVERT: D 304 GLU cc_start: 0.8767 (mp0) cc_final: 0.8471 (tp30) REVERT: D 336 LEU cc_start: 0.7887 (mt) cc_final: 0.7638 (mt) REVERT: D 366 GLU cc_start: 0.8139 (tt0) cc_final: 0.7435 (tp30) REVERT: D 405 MET cc_start: 0.7814 (mtp) cc_final: 0.7552 (mtp) REVERT: D 417 GLU cc_start: 0.8813 (mt-10) cc_final: 0.8460 (mt-10) REVERT: D 429 ILE cc_start: 0.8754 (tt) cc_final: 0.8422 (pt) REVERT: D 430 HIS cc_start: 0.8433 (t70) cc_final: 0.8124 (t70) REVERT: D 435 GLN cc_start: 0.8835 (mm-40) cc_final: 0.8489 (mm-40) REVERT: D 452 ARG cc_start: 0.6835 (mtm180) cc_final: 0.6268 (mtp180) REVERT: D 456 LEU cc_start: 0.8338 (mt) cc_final: 0.8095 (mt) REVERT: D 485 PHE cc_start: 0.7113 (m-80) cc_final: 0.6760 (m-80) REVERT: D 529 LYS cc_start: 0.6980 (mmtp) cc_final: 0.6543 (mtpt) REVERT: D 530 LEU cc_start: 0.7882 (mt) cc_final: 0.7407 (mt) REVERT: D 533 PHE cc_start: 0.7351 (m-10) cc_final: 0.7090 (m-80) REVERT: D 540 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8785 (ptmm) REVERT: D 551 GLU cc_start: 0.8890 (mt-10) cc_final: 0.8661 (mt-10) REVERT: D 556 ARG cc_start: 0.9117 (tpp-160) cc_final: 0.8576 (tpp-160) REVERT: D 558 ILE cc_start: 0.9191 (mt) cc_final: 0.8944 (mm) REVERT: D 559 ILE cc_start: 0.9129 (mt) cc_final: 0.8544 (mt) REVERT: D 560 MET cc_start: 0.9219 (tpp) cc_final: 0.8610 (tpp) REVERT: D 585 GLU cc_start: 0.8825 (mt-10) cc_final: 0.8503 (mt-10) REVERT: D 602 PHE cc_start: 0.8469 (p90) cc_final: 0.7904 (p90) REVERT: D 616 GLN cc_start: 0.8509 (tp40) cc_final: 0.8239 (tp40) REVERT: D 620 LEU cc_start: 0.8993 (mt) cc_final: 0.8792 (mt) REVERT: D 621 ASP cc_start: 0.8848 (m-30) cc_final: 0.8184 (t0) REVERT: D 638 GLU cc_start: 0.6682 (mm-30) cc_final: 0.5555 (tp30) REVERT: D 654 PHE cc_start: 0.7398 (t80) cc_final: 0.6801 (t80) REVERT: D 665 ILE cc_start: 0.8996 (tt) cc_final: 0.8694 (mm) REVERT: D 702 TYR cc_start: 0.7204 (t80) cc_final: 0.6873 (t80) REVERT: E 11 LYS cc_start: 0.7967 (tptp) cc_final: 0.7523 (tptp) REVERT: E 55 ASN cc_start: 0.8370 (t0) cc_final: 0.8166 (t0) REVERT: E 105 LYS cc_start: 0.8576 (mmtt) cc_final: 0.8316 (ttmt) REVERT: E 123 GLN cc_start: 0.7948 (tt0) cc_final: 0.7630 (mm-40) REVERT: E 134 LEU cc_start: 0.7492 (tp) cc_final: 0.7188 (tt) REVERT: E 140 LEU cc_start: 0.8380 (OUTLIER) cc_final: 0.8112 (tp) REVERT: E 145 GLN cc_start: 0.8567 (tt0) cc_final: 0.8193 (tt0) REVERT: E 150 ASP cc_start: 0.6922 (OUTLIER) cc_final: 0.6715 (t70) REVERT: E 156 LYS cc_start: 0.8593 (OUTLIER) cc_final: 0.8115 (tptp) REVERT: E 182 ARG cc_start: 0.8561 (mmt-90) cc_final: 0.8258 (mmm160) REVERT: E 193 GLU cc_start: 0.8138 (tt0) cc_final: 0.7666 (pt0) REVERT: E 194 THR cc_start: 0.8200 (m) cc_final: 0.7362 (p) REVERT: E 197 GLU cc_start: 0.8427 (mt-10) cc_final: 0.8196 (tm-30) REVERT: E 198 LEU cc_start: 0.8408 (mt) cc_final: 0.8172 (mt) REVERT: E 202 SER cc_start: 0.8161 (OUTLIER) cc_final: 0.7864 (m) REVERT: E 274 ASP cc_start: 0.8305 (t0) cc_final: 0.7962 (t0) REVERT: E 275 LEU cc_start: 0.8202 (OUTLIER) cc_final: 0.6993 (mm) REVERT: E 279 LEU cc_start: 0.6206 (OUTLIER) cc_final: 0.2505 (pt) REVERT: E 318 GLU cc_start: 0.8895 (mt-10) cc_final: 0.8439 (mt-10) REVERT: E 322 GLU cc_start: 0.9003 (mm-30) cc_final: 0.8654 (mm-30) REVERT: E 323 MET cc_start: 0.9091 (mmm) cc_final: 0.8678 (mmm) REVERT: E 327 LYS cc_start: 0.9116 (tttt) cc_final: 0.8898 (ttmm) REVERT: E 329 LEU cc_start: 0.9300 (tp) cc_final: 0.8996 (tp) REVERT: E 352 LEU cc_start: 0.9189 (tp) cc_final: 0.8906 (tp) REVERT: E 353 LEU cc_start: 0.9282 (mt) cc_final: 0.8999 (mt) REVERT: E 374 ASN cc_start: 0.8187 (m-40) cc_final: 0.7941 (m-40) REVERT: E 376 CYS cc_start: 0.7935 (t) cc_final: 0.7406 (t) REVERT: E 378 VAL cc_start: 0.8046 (t) cc_final: 0.7804 (m) REVERT: E 393 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8117 (mm-30) REVERT: E 401 TYR cc_start: 0.6104 (m-80) cc_final: 0.5806 (m-80) REVERT: E 433 MET cc_start: 0.8138 (mtp) cc_final: 0.7423 (mtp) REVERT: E 441 CYS cc_start: 0.8185 (m) cc_final: 0.7588 (m) REVERT: E 444 GLU cc_start: 0.8044 (mt-10) cc_final: 0.7387 (tt0) REVERT: E 456 ILE cc_start: 0.8951 (tt) cc_final: 0.8206 (tt) REVERT: E 457 HIS cc_start: 0.8337 (t-90) cc_final: 0.7455 (t-90) REVERT: E 460 MET cc_start: 0.9019 (mtp) cc_final: 0.7769 (mtp) REVERT: E 461 GLU cc_start: 0.8526 (tp30) cc_final: 0.8003 (mm-30) REVERT: E 463 GLN cc_start: 0.8476 (mt0) cc_final: 0.7872 (mp10) REVERT: E 482 ILE cc_start: 0.8273 (mt) cc_final: 0.8034 (mt) REVERT: E 500 LYS cc_start: 0.8742 (ttpt) cc_final: 0.8415 (ttpt) REVERT: E 508 PRO cc_start: 0.8916 (Cg_exo) cc_final: 0.8316 (Cg_endo) REVERT: E 510 MET cc_start: 0.8269 (ptm) cc_final: 0.7678 (ptm) REVERT: E 512 ARG cc_start: 0.7835 (mmt180) cc_final: 0.7602 (mmm-85) REVERT: E 517 PHE cc_start: 0.7841 (m-80) cc_final: 0.7371 (m-80) REVERT: E 524 ASN cc_start: 0.8150 (t0) cc_final: 0.7908 (t0) REVERT: E 533 ARG cc_start: 0.8669 (ttp-170) cc_final: 0.8049 (mtt180) REVERT: E 535 ILE cc_start: 0.8994 (mt) cc_final: 0.8690 (mt) REVERT: E 539 HIS cc_start: 0.8648 (m170) cc_final: 0.8357 (m170) REVERT: E 550 TYR cc_start: 0.7025 (p90) cc_final: 0.5672 (p90) REVERT: E 557 ARG cc_start: 0.8704 (mtm-85) cc_final: 0.8349 (mtm-85) REVERT: E 561 PHE cc_start: 0.8586 (m-80) cc_final: 0.8009 (m-80) REVERT: E 568 LYS cc_start: 0.8186 (ptmt) cc_final: 0.7943 (ptmt) REVERT: E 572 GLU cc_start: 0.8178 (tt0) cc_final: 0.7764 (pm20) REVERT: E 573 SER cc_start: 0.8336 (t) cc_final: 0.8047 (m) REVERT: E 582 LYS cc_start: 0.9282 (tttt) cc_final: 0.9069 (tttt) REVERT: E 602 ARG cc_start: 0.8484 (ttm-80) cc_final: 0.8277 (ttm-80) REVERT: E 605 GLU cc_start: 0.8906 (mt-10) cc_final: 0.8631 (mt-10) REVERT: E 617 MET cc_start: 0.8518 (ttp) cc_final: 0.8137 (ttp) REVERT: E 626 LYS cc_start: 0.8859 (pttt) cc_final: 0.8605 (pttt) REVERT: E 627 HIS cc_start: 0.8298 (m90) cc_final: 0.8001 (m90) REVERT: E 630 GLU cc_start: 0.8791 (mt-10) cc_final: 0.7934 (tp30) REVERT: E 632 PHE cc_start: 0.8856 (m-10) cc_final: 0.8654 (m-10) REVERT: F 16 PHE cc_start: 0.8557 (t80) cc_final: 0.8232 (t80) REVERT: F 168 GLU cc_start: 0.7814 (tp30) cc_final: 0.7488 (pp20) REVERT: F 170 LYS cc_start: 0.8206 (mmtt) cc_final: 0.7753 (mttm) REVERT: F 231 MET cc_start: 0.6872 (ttm) cc_final: 0.6581 (ttm) REVERT: F 234 GLN cc_start: 0.7859 (mt0) cc_final: 0.7530 (tp40) REVERT: F 247 ARG cc_start: 0.8455 (mmm-85) cc_final: 0.7939 (mtt180) REVERT: F 252 LEU cc_start: 0.8329 (mt) cc_final: 0.8077 (mt) REVERT: F 253 VAL cc_start: 0.7667 (OUTLIER) cc_final: 0.7299 (t) REVERT: F 260 ILE cc_start: 0.8322 (pt) cc_final: 0.7454 (mm) REVERT: F 293 TYR cc_start: 0.6575 (m-10) cc_final: 0.6299 (m-10) REVERT: F 330 GLU cc_start: 0.8693 (mt-10) cc_final: 0.8020 (mt-10) REVERT: F 345 ASP cc_start: 0.8996 (p0) cc_final: 0.7885 (m-30) REVERT: F 348 LYS cc_start: 0.9176 (mttt) cc_final: 0.8950 (mmtp) REVERT: F 365 MET cc_start: 0.7239 (mtp) cc_final: 0.6497 (mtt) REVERT: F 371 ILE cc_start: 0.7533 (mm) cc_final: 0.7289 (mm) REVERT: F 393 LEU cc_start: 0.9131 (mm) cc_final: 0.8623 (mm) REVERT: F 396 ARG cc_start: 0.7923 (mtp-110) cc_final: 0.7397 (ttp-170) REVERT: F 398 GLN cc_start: 0.7439 (tt0) cc_final: 0.6636 (tt0) REVERT: F 441 ASP cc_start: 0.7937 (t0) cc_final: 0.7544 (t0) REVERT: F 442 GLU cc_start: 0.8352 (mt-10) cc_final: 0.7841 (mt-10) REVERT: F 445 LYS cc_start: 0.8193 (mmtt) cc_final: 0.7918 (mmmm) REVERT: F 446 MET cc_start: 0.7993 (mtm) cc_final: 0.7460 (mtm) REVERT: F 452 THR cc_start: 0.8858 (m) cc_final: 0.8219 (m) REVERT: F 456 GLU cc_start: 0.8902 (mt-10) cc_final: 0.8607 (mt-10) REVERT: F 490 ARG cc_start: 0.1699 (OUTLIER) cc_final: -0.1030 (mmp80) REVERT: F 508 LEU cc_start: 0.9032 (mt) cc_final: 0.8792 (mt) REVERT: F 528 ARG cc_start: 0.8825 (ttp80) cc_final: 0.8506 (tmm160) REVERT: F 532 HIS cc_start: 0.9176 (t70) cc_final: 0.8924 (t-170) REVERT: F 538 GLN cc_start: 0.8664 (tp40) cc_final: 0.7931 (tp-100) REVERT: F 551 ASP cc_start: 0.8977 (t0) cc_final: 0.8753 (t0) REVERT: F 552 MET cc_start: 0.8363 (mtt) cc_final: 0.7618 (mmp) REVERT: F 554 LEU cc_start: 0.8885 (mt) cc_final: 0.8433 (mt) REVERT: F 555 MET cc_start: 0.9007 (mtt) cc_final: 0.8682 (mtt) REVERT: F 559 ILE cc_start: 0.9003 (mt) cc_final: 0.8801 (mt) REVERT: F 561 MET cc_start: 0.8457 (mtm) cc_final: 0.8128 (mtm) REVERT: F 562 CYS cc_start: 0.8834 (m) cc_final: 0.8017 (m) REVERT: F 563 ARG cc_start: 0.8792 (mtt180) cc_final: 0.8078 (mtt180) REVERT: F 583 GLU cc_start: 0.8793 (mt-10) cc_final: 0.8458 (mt-10) REVERT: F 584 MET cc_start: 0.9027 (ttp) cc_final: 0.8599 (ttp) REVERT: F 587 GLU cc_start: 0.8652 (mm-30) cc_final: 0.8356 (mm-30) REVERT: F 612 LEU cc_start: 0.8770 (mt) cc_final: 0.8321 (mt) REVERT: F 614 ARG cc_start: 0.8793 (mtt90) cc_final: 0.8397 (mmm-85) REVERT: F 621 VAL cc_start: 0.7521 (OUTLIER) cc_final: 0.7311 (t) REVERT: F 622 GLU cc_start: 0.7595 (mm-30) cc_final: 0.6838 (mp0) REVERT: F 625 ASP cc_start: 0.8668 (m-30) cc_final: 0.8423 (m-30) REVERT: F 628 GLU cc_start: 0.8588 (tp30) cc_final: 0.7046 (tp30) REVERT: F 633 MET cc_start: 0.8914 (tpp) cc_final: 0.8691 (tpp) REVERT: F 635 MET cc_start: 0.7869 (mtt) cc_final: 0.6562 (mtm) outliers start: 85 outliers final: 35 residues processed: 1073 average time/residue: 0.4258 time to fit residues: 669.8766 Evaluate side-chains 927 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 876 time to evaluate : 2.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 271 optimal weight: 5.9990 chunk 244 optimal weight: 6.9990 chunk 135 optimal weight: 0.5980 chunk 83 optimal weight: 2.9990 chunk 164 optimal weight: 4.9990 chunk 130 optimal weight: 3.9990 chunk 252 optimal weight: 6.9990 chunk 97 optimal weight: 0.4980 chunk 153 optimal weight: 0.0470 chunk 187 optimal weight: 7.9990 chunk 292 optimal weight: 0.9980 overall best weight: 1.0280 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 89 ASN A 114 GLN A 230 ASN A 298 HIS ** A 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 547 GLN A 681 GLN A 683 ASN B 35 ASN B 275 HIS B 298 ASN B 595 HIS C 76 GLN C 82 GLN C 93 ASN C 162 HIS C 216 GLN C 382 GLN C 439 HIS C 445 GLN C 489 HIS D 66 HIS ** D 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 436 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 460 ASN D 600 GLN E 123 GLN ** E 131 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 220 GLN E 332 ASN E 344 ASN ** E 423 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 457 HIS E 462 GLN E 618 HIS E 708 ASN F 18 GLN F 229 GLN ** F 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 257 ASN F 485 ASN F 537 HIS Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6621 moved from start: 0.3808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.095 26229 Z= 0.279 Angle : 0.907 12.596 35345 Z= 0.482 Chirality : 0.050 0.282 4035 Planarity : 0.007 0.112 4565 Dihedral : 8.565 65.962 3563 Min Nonbonded Distance : 1.983 Molprobity Statistics. All-atom Clashscore : 20.57 Ramachandran Plot: Outliers : 0.94 % Allowed : 11.06 % Favored : 88.00 % Rotamer: Outliers : 0.60 % Allowed : 5.46 % Favored : 93.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 4.46 % Twisted General : 0.65 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.82 (0.13), residues: 3175 helix: -2.02 (0.13), residues: 1177 sheet: -2.77 (0.26), residues: 321 loop : -2.92 (0.14), residues: 1677 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP F 515 HIS 0.007 0.001 HIS F 297 PHE 0.038 0.002 PHE D 669 TYR 0.033 0.002 TYR B 561 ARG 0.020 0.001 ARG F 631 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 996 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 979 time to evaluate : 2.898 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 4 GLU cc_start: 0.9020 (mp0) cc_final: 0.8753 (pm20) REVERT: A 12 PHE cc_start: 0.8871 (m-10) cc_final: 0.8668 (m-10) REVERT: A 26 LYS cc_start: 0.9191 (tttt) cc_final: 0.8989 (tttt) REVERT: A 57 PHE cc_start: 0.8868 (m-10) cc_final: 0.8343 (m-10) REVERT: A 187 ARG cc_start: 0.8183 (ttt180) cc_final: 0.7783 (ttt180) REVERT: A 252 ASN cc_start: 0.8004 (m110) cc_final: 0.7419 (t0) REVERT: A 285 GLU cc_start: 0.7887 (pm20) cc_final: 0.7612 (pm20) REVERT: A 296 TYR cc_start: 0.7381 (t80) cc_final: 0.6977 (t80) REVERT: A 300 ASP cc_start: 0.8833 (p0) cc_final: 0.8333 (p0) REVERT: A 302 LYS cc_start: 0.8755 (mttt) cc_final: 0.8383 (mttt) REVERT: A 303 ARG cc_start: 0.8497 (ttm-80) cc_final: 0.8054 (ttm-80) REVERT: A 305 LEU cc_start: 0.8987 (mt) cc_final: 0.8678 (mt) REVERT: A 309 LEU cc_start: 0.8805 (mt) cc_final: 0.8595 (mt) REVERT: A 332 CYS cc_start: 0.7167 (t) cc_final: 0.6542 (t) REVERT: A 347 GLU cc_start: 0.8307 (pt0) cc_final: 0.7883 (pp20) REVERT: A 352 ARG cc_start: 0.7061 (mmt-90) cc_final: 0.6650 (mmm-85) REVERT: A 372 ARG cc_start: 0.8755 (mtp180) cc_final: 0.8002 (mtp-110) REVERT: A 407 ARG cc_start: 0.8586 (mtt90) cc_final: 0.8162 (mtt-85) REVERT: A 414 MET cc_start: 0.8833 (mtm) cc_final: 0.8441 (tmm) REVERT: A 416 GLN cc_start: 0.8610 (mm-40) cc_final: 0.7920 (mm-40) REVERT: A 417 GLN cc_start: 0.8829 (mt0) cc_final: 0.8192 (mp-120) REVERT: A 453 PHE cc_start: 0.8423 (t80) cc_final: 0.8142 (t80) REVERT: A 484 MET cc_start: 0.8657 (mtp) cc_final: 0.7676 (mtp) REVERT: A 485 LEU cc_start: 0.8735 (mp) cc_final: 0.7996 (mp) REVERT: A 487 ARG cc_start: 0.8701 (mtt-85) cc_final: 0.8269 (mtt-85) REVERT: A 488 PHE cc_start: 0.8486 (m-10) cc_final: 0.7955 (m-80) REVERT: A 493 HIS cc_start: 0.8679 (m170) cc_final: 0.8414 (m-70) REVERT: A 539 GLU cc_start: 0.7591 (mt-10) cc_final: 0.7356 (mt-10) REVERT: A 555 LYS cc_start: 0.8512 (tptp) cc_final: 0.8202 (tptp) REVERT: A 561 ARG cc_start: 0.8862 (ttt180) cc_final: 0.8455 (ttt180) REVERT: A 575 ARG cc_start: 0.8246 (ttp80) cc_final: 0.8033 (tmm-80) REVERT: A 576 HIS cc_start: 0.8711 (m90) cc_final: 0.7842 (m90) REVERT: A 578 GLU cc_start: 0.8431 (mt-10) cc_final: 0.8185 (mt-10) REVERT: A 580 MET cc_start: 0.7785 (ttm) cc_final: 0.6862 (tmm) REVERT: A 581 ILE cc_start: 0.8504 (mt) cc_final: 0.8175 (mt) REVERT: A 583 MET cc_start: 0.7445 (mtt) cc_final: 0.6554 (mtt) REVERT: A 606 ARG cc_start: 0.9293 (mtt180) cc_final: 0.8843 (mmm-85) REVERT: A 612 PHE cc_start: 0.8949 (m-10) cc_final: 0.8636 (m-80) REVERT: A 616 GLN cc_start: 0.8088 (tp-100) cc_final: 0.7832 (tt0) REVERT: A 618 PHE cc_start: 0.8185 (p90) cc_final: 0.7795 (p90) REVERT: A 624 MET cc_start: 0.8234 (mmm) cc_final: 0.7725 (mmm) REVERT: A 680 ARG cc_start: 0.8226 (mpt90) cc_final: 0.7863 (mmp80) REVERT: B 39 GLU cc_start: 0.6247 (mt-10) cc_final: 0.5932 (mt-10) REVERT: B 43 PHE cc_start: 0.7536 (t80) cc_final: 0.7044 (t80) REVERT: B 87 PHE cc_start: 0.8029 (m-80) cc_final: 0.7737 (m-80) REVERT: B 97 ILE cc_start: 0.8580 (tt) cc_final: 0.8253 (tt) REVERT: B 160 TYR cc_start: 0.7780 (m-10) cc_final: 0.7535 (m-80) REVERT: B 171 MET cc_start: 0.8677 (ttp) cc_final: 0.8128 (ppp) REVERT: B 184 VAL cc_start: 0.7904 (p) cc_final: 0.7075 (m) REVERT: B 185 ASP cc_start: 0.8268 (m-30) cc_final: 0.7988 (m-30) REVERT: B 235 MET cc_start: 0.6835 (tpt) cc_final: 0.6572 (tpt) REVERT: B 247 ASP cc_start: 0.8955 (m-30) cc_final: 0.8569 (m-30) REVERT: B 250 LYS cc_start: 0.8980 (mttt) cc_final: 0.8683 (mtmt) REVERT: B 265 GLN cc_start: 0.8581 (mm-40) cc_final: 0.7941 (mm-40) REVERT: B 268 LYS cc_start: 0.8110 (mttt) cc_final: 0.7802 (mttt) REVERT: B 281 LYS cc_start: 0.8687 (mttt) cc_final: 0.8071 (mmtp) REVERT: B 285 LEU cc_start: 0.9114 (tp) cc_final: 0.8723 (tp) REVERT: B 322 LEU cc_start: 0.9198 (mt) cc_final: 0.8979 (mt) REVERT: B 324 TYR cc_start: 0.8692 (m-80) cc_final: 0.8402 (m-80) REVERT: B 333 ILE cc_start: 0.8628 (tp) cc_final: 0.8405 (tp) REVERT: B 365 MET cc_start: 0.7755 (mpp) cc_final: 0.7348 (mmp) REVERT: B 377 GLU cc_start: 0.7770 (mt-10) cc_final: 0.6899 (mt-10) REVERT: B 381 MET cc_start: 0.8521 (mtm) cc_final: 0.8182 (tpt) REVERT: B 386 ARG cc_start: 0.8578 (ttm110) cc_final: 0.8020 (mtt90) REVERT: B 408 ARG cc_start: 0.7951 (mtm180) cc_final: 0.7347 (mtm110) REVERT: B 442 LEU cc_start: 0.8627 (mt) cc_final: 0.7937 (mm) REVERT: B 443 LEU cc_start: 0.8979 (mp) cc_final: 0.8437 (mt) REVERT: B 444 SER cc_start: 0.8710 (m) cc_final: 0.8176 (p) REVERT: B 446 PHE cc_start: 0.7807 (m-10) cc_final: 0.7064 (m-80) REVERT: B 450 PHE cc_start: 0.8406 (m-80) cc_final: 0.8135 (m-80) REVERT: B 452 MET cc_start: 0.7531 (mpp) cc_final: 0.6896 (mpp) REVERT: B 471 MET cc_start: 0.6513 (tpp) cc_final: 0.6077 (tpp) REVERT: B 536 LYS cc_start: 0.8956 (mttt) cc_final: 0.8395 (ptmt) REVERT: B 555 THR cc_start: 0.9236 (m) cc_final: 0.8944 (m) REVERT: B 559 GLU cc_start: 0.8335 (mt-10) cc_final: 0.7787 (mt-10) REVERT: B 570 MET cc_start: 0.7658 (mmm) cc_final: 0.7362 (mmm) REVERT: B 583 ARG cc_start: 0.8115 (ttm110) cc_final: 0.7474 (ttm170) REVERT: B 585 LEU cc_start: 0.8726 (mt) cc_final: 0.8221 (mt) REVERT: B 586 GLU cc_start: 0.8183 (tp30) cc_final: 0.7441 (tp30) REVERT: B 607 GLN cc_start: 0.8862 (mt0) cc_final: 0.8542 (mt0) REVERT: B 610 GLU cc_start: 0.7607 (tt0) cc_final: 0.7136 (tm-30) REVERT: B 614 GLU cc_start: 0.8410 (mm-30) cc_final: 0.7467 (mm-30) REVERT: C 17 PHE cc_start: 0.7232 (t80) cc_final: 0.6834 (t80) REVERT: C 80 TYR cc_start: 0.6967 (m-80) cc_final: 0.6355 (m-80) REVERT: C 85 ILE cc_start: 0.8750 (mm) cc_final: 0.8185 (mm) REVERT: C 90 MET cc_start: 0.8770 (mtm) cc_final: 0.8517 (ptp) REVERT: C 130 ILE cc_start: 0.8431 (mt) cc_final: 0.7357 (mt) REVERT: C 152 GLU cc_start: 0.7569 (mp0) cc_final: 0.6859 (mm-30) REVERT: C 186 HIS cc_start: 0.9132 (m-70) cc_final: 0.8892 (m-70) REVERT: C 219 HIS cc_start: 0.7206 (m170) cc_final: 0.5953 (m-70) REVERT: C 242 THR cc_start: 0.6807 (p) cc_final: 0.6485 (p) REVERT: C 245 TYR cc_start: 0.8154 (t80) cc_final: 0.7902 (t80) REVERT: C 246 ARG cc_start: 0.8465 (mmt180) cc_final: 0.7875 (mmt180) REVERT: C 250 ILE cc_start: 0.7841 (mt) cc_final: 0.7598 (mm) REVERT: C 299 LEU cc_start: 0.8809 (tp) cc_final: 0.8581 (tp) REVERT: C 302 GLU cc_start: 0.8496 (tp30) cc_final: 0.7787 (tp30) REVERT: C 305 ARG cc_start: 0.8374 (mtm-85) cc_final: 0.8058 (mtm-85) REVERT: C 308 ASP cc_start: 0.8344 (p0) cc_final: 0.7171 (p0) REVERT: C 326 ASP cc_start: 0.8446 (m-30) cc_final: 0.7803 (m-30) REVERT: C 328 LYS cc_start: 0.8630 (mttt) cc_final: 0.7683 (mttt) REVERT: C 329 LYS cc_start: 0.8699 (mttt) cc_final: 0.8480 (mttt) REVERT: C 367 LYS cc_start: 0.8487 (mtpt) cc_final: 0.8158 (ptpp) REVERT: C 372 GLN cc_start: 0.8912 (mm110) cc_final: 0.8396 (mm110) REVERT: C 375 TYR cc_start: 0.8569 (t80) cc_final: 0.8105 (t80) REVERT: C 410 GLN cc_start: 0.8437 (mm-40) cc_final: 0.8017 (mm-40) REVERT: C 430 MET cc_start: 0.8223 (mmm) cc_final: 0.7700 (mmm) REVERT: C 443 GLU cc_start: 0.8480 (mt-10) cc_final: 0.8263 (mt-10) REVERT: C 444 GLN cc_start: 0.8435 (mm-40) cc_final: 0.8226 (tp40) REVERT: C 459 ASN cc_start: 0.7479 (m-40) cc_final: 0.7022 (m-40) REVERT: C 465 LEU cc_start: 0.6480 (tp) cc_final: 0.6068 (tp) REVERT: C 494 ARG cc_start: 0.7391 (mtm180) cc_final: 0.7084 (ptt180) REVERT: C 500 LEU cc_start: 0.7934 (mp) cc_final: 0.7644 (mp) REVERT: C 511 ARG cc_start: 0.8548 (ttt180) cc_final: 0.8338 (tpt90) REVERT: C 512 ARG cc_start: 0.8836 (mtt180) cc_final: 0.7827 (mtm-85) REVERT: C 515 HIS cc_start: 0.8108 (t70) cc_final: 0.7663 (t70) REVERT: C 516 HIS cc_start: 0.8312 (t70) cc_final: 0.7583 (t70) REVERT: C 517 LEU cc_start: 0.8963 (mt) cc_final: 0.8336 (mt) REVERT: C 541 TYR cc_start: 0.9032 (t80) cc_final: 0.8335 (t80) REVERT: C 555 GLU cc_start: 0.8538 (tp30) cc_final: 0.8244 (tp30) REVERT: C 563 GLU cc_start: 0.8745 (mt-10) cc_final: 0.8420 (mp0) REVERT: C 584 GLN cc_start: 0.8635 (mp10) cc_final: 0.8353 (mp10) REVERT: C 614 ARG cc_start: 0.8093 (mtm-85) cc_final: 0.7851 (mmm-85) REVERT: C 615 LEU cc_start: 0.8688 (tp) cc_final: 0.8487 (tp) REVERT: C 617 ARG cc_start: 0.8825 (ttp-170) cc_final: 0.7690 (ptp-170) REVERT: C 621 LYS cc_start: 0.9168 (mtmt) cc_final: 0.8727 (ptpp) REVERT: D 65 GLU cc_start: 0.8775 (mt-10) cc_final: 0.8487 (pm20) REVERT: D 66 HIS cc_start: 0.7607 (m90) cc_final: 0.6723 (m-70) REVERT: D 72 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7654 (tp30) REVERT: D 289 GLU cc_start: 0.8081 (mt-10) cc_final: 0.7718 (mp0) REVERT: D 290 GLU cc_start: 0.8947 (pt0) cc_final: 0.7743 (pt0) REVERT: D 291 GLU cc_start: 0.8913 (mt-10) cc_final: 0.7952 (mm-30) REVERT: D 292 GLU cc_start: 0.9249 (tt0) cc_final: 0.8976 (tm-30) REVERT: D 294 ARG cc_start: 0.9185 (mtt180) cc_final: 0.8339 (mtt-85) REVERT: D 296 LEU cc_start: 0.9065 (mp) cc_final: 0.8677 (mp) REVERT: D 303 TYR cc_start: 0.8669 (t80) cc_final: 0.7937 (t80) REVERT: D 304 GLU cc_start: 0.8486 (mp0) cc_final: 0.8081 (mp0) REVERT: D 328 LEU cc_start: 0.8644 (mp) cc_final: 0.8393 (mp) REVERT: D 347 ASN cc_start: 0.6417 (m-40) cc_final: 0.5931 (m110) REVERT: D 363 LYS cc_start: 0.8256 (mttt) cc_final: 0.7847 (mmtm) REVERT: D 366 GLU cc_start: 0.7962 (tt0) cc_final: 0.6972 (tp30) REVERT: D 405 MET cc_start: 0.7948 (mtp) cc_final: 0.7495 (mtp) REVERT: D 425 ASP cc_start: 0.8981 (m-30) cc_final: 0.8743 (p0) REVERT: D 429 ILE cc_start: 0.8962 (tt) cc_final: 0.8558 (pt) REVERT: D 430 HIS cc_start: 0.8039 (t70) cc_final: 0.7265 (t70) REVERT: D 433 MET cc_start: 0.9021 (mtm) cc_final: 0.8419 (ptp) REVERT: D 434 GLU cc_start: 0.8507 (tt0) cc_final: 0.8289 (pp20) REVERT: D 436 GLN cc_start: 0.7953 (mp10) cc_final: 0.7743 (mp10) REVERT: D 456 LEU cc_start: 0.8506 (mt) cc_final: 0.8290 (mt) REVERT: D 478 MET cc_start: 0.4931 (mpp) cc_final: 0.4213 (mpp) REVERT: D 485 PHE cc_start: 0.6833 (m-80) cc_final: 0.6512 (m-80) REVERT: D 529 LYS cc_start: 0.6826 (mmtp) cc_final: 0.6622 (mtmt) REVERT: D 530 LEU cc_start: 0.7957 (mt) cc_final: 0.7519 (mt) REVERT: D 533 PHE cc_start: 0.7271 (m-10) cc_final: 0.6796 (m-80) REVERT: D 551 GLU cc_start: 0.8911 (mt-10) cc_final: 0.8672 (mt-10) REVERT: D 552 LYS cc_start: 0.9275 (tptp) cc_final: 0.8894 (tptp) REVERT: D 556 ARG cc_start: 0.8929 (tpp-160) cc_final: 0.8425 (tpp-160) REVERT: D 558 ILE cc_start: 0.9167 (mt) cc_final: 0.8899 (mm) REVERT: D 559 ILE cc_start: 0.9217 (mt) cc_final: 0.8799 (mt) REVERT: D 585 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8456 (mt-10) REVERT: D 607 ASP cc_start: 0.8185 (m-30) cc_final: 0.7413 (t0) REVERT: D 609 GLU cc_start: 0.8587 (mt-10) cc_final: 0.8326 (mm-30) REVERT: D 616 GLN cc_start: 0.8561 (tp40) cc_final: 0.8200 (tp40) REVERT: D 649 GLN cc_start: 0.8923 (mt0) cc_final: 0.8181 (mt0) REVERT: D 654 PHE cc_start: 0.6930 (t80) cc_final: 0.6501 (t80) REVERT: D 665 ILE cc_start: 0.8654 (tt) cc_final: 0.8199 (mm) REVERT: D 702 TYR cc_start: 0.7063 (t80) cc_final: 0.6677 (t80) REVERT: E 11 LYS cc_start: 0.8463 (tptp) cc_final: 0.8067 (tptp) REVERT: E 55 ASN cc_start: 0.7867 (t0) cc_final: 0.7499 (t0) REVERT: E 58 LEU cc_start: 0.8732 (mt) cc_final: 0.7894 (mt) REVERT: E 63 GLN cc_start: 0.7941 (tt0) cc_final: 0.7700 (tt0) REVERT: E 105 LYS cc_start: 0.8705 (mmtt) cc_final: 0.8297 (ttmt) REVERT: E 123 GLN cc_start: 0.7886 (tt0) cc_final: 0.7532 (tp40) REVERT: E 133 GLU cc_start: 0.7914 (mm-30) cc_final: 0.7297 (mm-30) REVERT: E 145 GLN cc_start: 0.7970 (tt0) cc_final: 0.7613 (tt0) REVERT: E 156 LYS cc_start: 0.8628 (mttm) cc_final: 0.8248 (mttm) REVERT: E 197 GLU cc_start: 0.8437 (mt-10) cc_final: 0.7993 (tm-30) REVERT: E 198 LEU cc_start: 0.8591 (mt) cc_final: 0.7827 (mt) REVERT: E 206 SER cc_start: 0.7778 (m) cc_final: 0.7483 (p) REVERT: E 259 TYR cc_start: 0.7957 (m-80) cc_final: 0.7579 (m-80) REVERT: E 274 ASP cc_start: 0.8153 (t0) cc_final: 0.7882 (t0) REVERT: E 275 LEU cc_start: 0.8043 (tt) cc_final: 0.7438 (tp) REVERT: E 281 PHE cc_start: 0.7231 (p90) cc_final: 0.6631 (p90) REVERT: E 318 GLU cc_start: 0.8929 (mt-10) cc_final: 0.8343 (mm-30) REVERT: E 322 GLU cc_start: 0.8758 (mm-30) cc_final: 0.8346 (tm-30) REVERT: E 323 MET cc_start: 0.8735 (mmm) cc_final: 0.7633 (mmm) REVERT: E 330 TYR cc_start: 0.8154 (p90) cc_final: 0.7423 (p90) REVERT: E 348 LYS cc_start: 0.8828 (pttt) cc_final: 0.8527 (pttt) REVERT: E 352 LEU cc_start: 0.9048 (tp) cc_final: 0.8775 (tp) REVERT: E 356 PHE cc_start: 0.8334 (m-10) cc_final: 0.7872 (m-10) REVERT: E 372 ASP cc_start: 0.7124 (m-30) cc_final: 0.6829 (m-30) REVERT: E 388 PHE cc_start: 0.7817 (t80) cc_final: 0.7602 (t80) REVERT: E 433 MET cc_start: 0.8144 (mtp) cc_final: 0.7678 (mtp) REVERT: E 441 CYS cc_start: 0.7844 (m) cc_final: 0.7516 (p) REVERT: E 444 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7382 (tt0) REVERT: E 453 GLN cc_start: 0.8019 (tm-30) cc_final: 0.7491 (tm-30) REVERT: E 457 HIS cc_start: 0.8136 (t70) cc_final: 0.7501 (t70) REVERT: E 460 MET cc_start: 0.8834 (mtp) cc_final: 0.8251 (mtp) REVERT: E 500 LYS cc_start: 0.8703 (ttpt) cc_final: 0.8299 (ttpt) REVERT: E 510 MET cc_start: 0.8506 (ptm) cc_final: 0.7870 (ptm) REVERT: E 516 PHE cc_start: 0.7755 (m-80) cc_final: 0.6863 (m-80) REVERT: E 535 ILE cc_start: 0.8980 (mt) cc_final: 0.8650 (mm) REVERT: E 539 HIS cc_start: 0.8695 (m170) cc_final: 0.8373 (m170) REVERT: E 550 TYR cc_start: 0.6604 (p90) cc_final: 0.5893 (p90) REVERT: E 557 ARG cc_start: 0.8765 (mtm-85) cc_final: 0.7777 (ptp-170) REVERT: E 561 PHE cc_start: 0.8426 (m-80) cc_final: 0.7858 (m-80) REVERT: E 564 GLN cc_start: 0.8383 (mp-120) cc_final: 0.8144 (mm-40) REVERT: E 576 PHE cc_start: 0.8557 (t80) cc_final: 0.7660 (t80) REVERT: E 577 ILE cc_start: 0.8847 (mt) cc_final: 0.8581 (mt) REVERT: E 579 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8040 (pp20) REVERT: E 582 LYS cc_start: 0.9130 (tttt) cc_final: 0.8915 (tttt) REVERT: E 602 ARG cc_start: 0.8094 (ttm-80) cc_final: 0.7864 (ttm-80) REVERT: E 605 GLU cc_start: 0.8869 (mt-10) cc_final: 0.8551 (mt-10) REVERT: E 614 MET cc_start: 0.8446 (mtt) cc_final: 0.8077 (mtt) REVERT: E 616 ARG cc_start: 0.8419 (ttm-80) cc_final: 0.8208 (mtp180) REVERT: E 624 GLN cc_start: 0.7595 (mt0) cc_final: 0.7340 (mm-40) REVERT: E 626 LYS cc_start: 0.8807 (pttt) cc_final: 0.8259 (pttt) REVERT: E 627 HIS cc_start: 0.8049 (m90) cc_final: 0.7636 (m90) REVERT: E 629 LYS cc_start: 0.8638 (mttt) cc_final: 0.7995 (mttt) REVERT: E 632 PHE cc_start: 0.8289 (m-10) cc_final: 0.7343 (m-80) REVERT: E 633 ARG cc_start: 0.8846 (mtm-85) cc_final: 0.8592 (ptm-80) REVERT: F 68 ARG cc_start: 0.7901 (tpp80) cc_final: 0.7317 (tpp80) REVERT: F 146 ARG cc_start: 0.8522 (ttm110) cc_final: 0.8066 (ttm110) REVERT: F 162 ILE cc_start: 0.8292 (mt) cc_final: 0.7740 (mm) REVERT: F 165 ARG cc_start: 0.7525 (mtt180) cc_final: 0.7268 (mtt180) REVERT: F 170 LYS cc_start: 0.7756 (mmtt) cc_final: 0.7461 (mmtt) REVERT: F 232 LYS cc_start: 0.7240 (tttp) cc_final: 0.6575 (tppt) REVERT: F 234 GLN cc_start: 0.7729 (mt0) cc_final: 0.7341 (tp40) REVERT: F 247 ARG cc_start: 0.8163 (mmm-85) cc_final: 0.7740 (tpp80) REVERT: F 257 ASN cc_start: 0.8575 (m110) cc_final: 0.7991 (p0) REVERT: F 266 HIS cc_start: 0.7413 (t70) cc_final: 0.6680 (t70) REVERT: F 293 TYR cc_start: 0.6467 (m-10) cc_final: 0.6168 (m-10) REVERT: F 295 GLU cc_start: 0.7209 (mp0) cc_final: 0.6866 (pm20) REVERT: F 297 HIS cc_start: 0.6933 (m90) cc_final: 0.6493 (m90) REVERT: F 298 ARG cc_start: 0.7883 (mmm160) cc_final: 0.7190 (mmp-170) REVERT: F 330 GLU cc_start: 0.8153 (mt-10) cc_final: 0.7720 (mp0) REVERT: F 343 HIS cc_start: 0.8408 (m-70) cc_final: 0.8120 (m-70) REVERT: F 345 ASP cc_start: 0.8888 (p0) cc_final: 0.8112 (m-30) REVERT: F 393 LEU cc_start: 0.8837 (mm) cc_final: 0.7672 (mm) REVERT: F 398 GLN cc_start: 0.7332 (tt0) cc_final: 0.6770 (tt0) REVERT: F 435 GLN cc_start: 0.8092 (mt0) cc_final: 0.7461 (mp10) REVERT: F 441 ASP cc_start: 0.7705 (t0) cc_final: 0.7418 (t0) REVERT: F 442 GLU cc_start: 0.8088 (mt-10) cc_final: 0.7524 (mt-10) REVERT: F 445 LYS cc_start: 0.8347 (mmtt) cc_final: 0.8032 (mmmm) REVERT: F 451 ARG cc_start: 0.8678 (mtt180) cc_final: 0.8234 (mtt90) REVERT: F 452 THR cc_start: 0.8547 (m) cc_final: 0.7852 (p) REVERT: F 456 GLU cc_start: 0.8796 (mt-10) cc_final: 0.8467 (mt-10) REVERT: F 481 LEU cc_start: 0.8861 (tp) cc_final: 0.8638 (tp) REVERT: F 503 LEU cc_start: 0.7804 (tp) cc_final: 0.7496 (tp) REVERT: F 508 LEU cc_start: 0.8897 (mt) cc_final: 0.8536 (mt) REVERT: F 511 PHE cc_start: 0.8115 (m-10) cc_final: 0.7729 (m-80) REVERT: F 526 ASP cc_start: 0.8765 (m-30) cc_final: 0.8562 (m-30) REVERT: F 548 GLU cc_start: 0.7798 (pm20) cc_final: 0.7495 (pm20) REVERT: F 550 LEU cc_start: 0.7614 (mt) cc_final: 0.7225 (mt) REVERT: F 551 ASP cc_start: 0.8425 (t0) cc_final: 0.8131 (t0) REVERT: F 557 ARG cc_start: 0.8565 (tpt170) cc_final: 0.8213 (tpt170) REVERT: F 561 MET cc_start: 0.8316 (mtm) cc_final: 0.8093 (mtm) REVERT: F 562 CYS cc_start: 0.8243 (m) cc_final: 0.7845 (m) REVERT: F 563 ARG cc_start: 0.8344 (mtt180) cc_final: 0.7961 (mtt180) REVERT: F 566 GLN cc_start: 0.7102 (mp-120) cc_final: 0.6638 (mm-40) REVERT: F 573 LEU cc_start: 0.9243 (tp) cc_final: 0.8838 (tp) REVERT: F 577 ILE cc_start: 0.8553 (mt) cc_final: 0.8201 (mt) REVERT: F 583 GLU cc_start: 0.8675 (mt-10) cc_final: 0.7635 (mt-10) REVERT: F 584 MET cc_start: 0.8910 (ttp) cc_final: 0.8539 (ttp) REVERT: F 586 ARG cc_start: 0.8859 (ttp-170) cc_final: 0.8447 (ttp-170) REVERT: F 607 ARG cc_start: 0.8586 (mtm180) cc_final: 0.7457 (mtp85) REVERT: F 612 LEU cc_start: 0.8771 (mt) cc_final: 0.8535 (mt) REVERT: F 614 ARG cc_start: 0.8678 (mtt90) cc_final: 0.8175 (mtp85) REVERT: F 619 ASP cc_start: 0.7045 (m-30) cc_final: 0.6799 (m-30) REVERT: F 625 ASP cc_start: 0.8016 (m-30) cc_final: 0.7758 (m-30) REVERT: F 628 GLU cc_start: 0.8117 (tp30) cc_final: 0.7686 (tp30) REVERT: F 633 MET cc_start: 0.8633 (tpp) cc_final: 0.8288 (tpp) outliers start: 17 outliers final: 5 residues processed: 989 average time/residue: 0.4371 time to fit residues: 638.3880 Evaluate side-chains 867 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 862 time to evaluate : 2.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 162 optimal weight: 0.4980 chunk 90 optimal weight: 0.6980 chunk 243 optimal weight: 10.0000 chunk 199 optimal weight: 0.4980 chunk 80 optimal weight: 0.4980 chunk 292 optimal weight: 0.6980 chunk 316 optimal weight: 5.9990 chunk 260 optimal weight: 5.9990 chunk 290 optimal weight: 2.9990 chunk 99 optimal weight: 5.9990 chunk 235 optimal weight: 10.0000 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 92 HIS A 231 ASN A 298 HIS A 373 HIS ** A 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 456 ASN ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 602 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 683 ASN B 164 GLN ** B 439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 540 HIS C 52 ASN ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 376 ASN C 595 HIS E 131 HIS E 636 ASN F 31 ASN ** F 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 257 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6581 moved from start: 0.4947 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 26229 Z= 0.217 Angle : 0.784 9.562 35345 Z= 0.411 Chirality : 0.047 0.237 4035 Planarity : 0.006 0.081 4565 Dihedral : 7.619 58.540 3563 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 19.85 Ramachandran Plot: Outliers : 0.69 % Allowed : 11.37 % Favored : 87.94 % Rotamer: Outliers : 0.28 % Allowed : 4.89 % Favored : 94.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.68 % Twisted General : 0.35 % 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: -3.16 (0.14), residues: 3175 helix: -1.20 (0.14), residues: 1195 sheet: -2.57 (0.24), residues: 362 loop : -2.72 (0.15), residues: 1618 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP A 379 HIS 0.010 0.001 HIS B 163 PHE 0.027 0.002 PHE F 547 TYR 0.034 0.002 TYR B 208 ARG 0.013 0.001 ARG A 377 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 970 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 962 time to evaluate : 2.976 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 4 GLU cc_start: 0.8913 (mp0) cc_final: 0.8665 (pm20) REVERT: A 12 PHE cc_start: 0.8849 (m-10) cc_final: 0.8626 (m-10) REVERT: A 57 PHE cc_start: 0.8858 (m-10) cc_final: 0.8443 (m-10) REVERT: A 207 ILE cc_start: 0.8382 (mm) cc_final: 0.7841 (tp) REVERT: A 227 ILE cc_start: 0.7997 (mt) cc_final: 0.7784 (tp) REVERT: A 250 LEU cc_start: 0.8152 (mt) cc_final: 0.7841 (mt) REVERT: A 296 TYR cc_start: 0.7420 (t80) cc_final: 0.7168 (t80) REVERT: A 300 ASP cc_start: 0.8822 (p0) cc_final: 0.8430 (p0) REVERT: A 302 LYS cc_start: 0.8634 (mttt) cc_final: 0.8396 (mttp) REVERT: A 303 ARG cc_start: 0.8422 (ttm-80) cc_final: 0.7964 (ttm-80) REVERT: A 305 LEU cc_start: 0.9014 (mt) cc_final: 0.8676 (mt) REVERT: A 332 CYS cc_start: 0.6968 (t) cc_final: 0.6455 (t) REVERT: A 345 TYR cc_start: 0.7058 (m-10) cc_final: 0.6650 (m-80) REVERT: A 347 GLU cc_start: 0.8372 (pt0) cc_final: 0.7825 (pt0) REVERT: A 352 ARG cc_start: 0.7077 (mmt-90) cc_final: 0.6701 (mmm-85) REVERT: A 379 TRP cc_start: 0.7530 (m100) cc_final: 0.7023 (m100) REVERT: A 397 ASP cc_start: 0.8365 (m-30) cc_final: 0.7883 (m-30) REVERT: A 398 GLU cc_start: 0.8269 (pt0) cc_final: 0.8054 (pm20) REVERT: A 416 GLN cc_start: 0.8517 (mm-40) cc_final: 0.7704 (mm-40) REVERT: A 417 GLN cc_start: 0.8833 (mt0) cc_final: 0.8154 (mp10) REVERT: A 453 PHE cc_start: 0.8419 (t80) cc_final: 0.8082 (t80) REVERT: A 483 GLU cc_start: 0.8806 (tt0) cc_final: 0.7679 (tt0) REVERT: A 484 MET cc_start: 0.8749 (mtp) cc_final: 0.7811 (mtp) REVERT: A 485 LEU cc_start: 0.8722 (mp) cc_final: 0.8117 (mp) REVERT: A 487 ARG cc_start: 0.8785 (mtt-85) cc_final: 0.8373 (mtt-85) REVERT: A 488 PHE cc_start: 0.8384 (m-10) cc_final: 0.7871 (m-80) REVERT: A 493 HIS cc_start: 0.8683 (m170) cc_final: 0.8446 (m-70) REVERT: A 495 ARG cc_start: 0.8576 (tpm170) cc_final: 0.8153 (tpm170) REVERT: A 528 GLU cc_start: 0.8370 (mp0) cc_final: 0.7518 (tt0) REVERT: A 548 MET cc_start: 0.7655 (ptt) cc_final: 0.7435 (ptt) REVERT: A 561 ARG cc_start: 0.8753 (ttt180) cc_final: 0.8072 (ttt180) REVERT: A 576 HIS cc_start: 0.8744 (m90) cc_final: 0.8527 (m90) REVERT: A 580 MET cc_start: 0.7840 (ttm) cc_final: 0.6667 (tmm) REVERT: A 581 ILE cc_start: 0.8592 (mt) cc_final: 0.8259 (mt) REVERT: A 583 MET cc_start: 0.7581 (mtt) cc_final: 0.6589 (mtt) REVERT: A 606 ARG cc_start: 0.9179 (mtt180) cc_final: 0.8834 (tpp80) REVERT: A 608 MET cc_start: 0.8678 (mmm) cc_final: 0.7283 (mmm) REVERT: A 618 PHE cc_start: 0.8183 (p90) cc_final: 0.7935 (p90) REVERT: A 624 MET cc_start: 0.8269 (mmm) cc_final: 0.7815 (mmm) REVERT: A 680 ARG cc_start: 0.8006 (mmt-90) cc_final: 0.7741 (mmp80) REVERT: B 87 PHE cc_start: 0.7888 (m-80) cc_final: 0.7451 (m-80) REVERT: B 97 ILE cc_start: 0.8702 (tt) cc_final: 0.8305 (tt) REVERT: B 101 CYS cc_start: 0.6538 (m) cc_final: 0.5740 (t) REVERT: B 171 MET cc_start: 0.8646 (ttp) cc_final: 0.8024 (tmm) REVERT: B 208 TYR cc_start: 0.6481 (t80) cc_final: 0.5755 (t80) REVERT: B 250 LYS cc_start: 0.9009 (mttt) cc_final: 0.8604 (mtpt) REVERT: B 265 GLN cc_start: 0.8585 (mm-40) cc_final: 0.7956 (mm-40) REVERT: B 274 ILE cc_start: 0.8063 (mt) cc_final: 0.7804 (mp) REVERT: B 281 LYS cc_start: 0.8668 (mttt) cc_final: 0.8149 (mmtt) REVERT: B 282 LYS cc_start: 0.8582 (mtmt) cc_final: 0.8296 (ptpt) REVERT: B 285 LEU cc_start: 0.9033 (tp) cc_final: 0.8603 (tp) REVERT: B 286 CYS cc_start: 0.8972 (m) cc_final: 0.8673 (m) REVERT: B 310 LEU cc_start: 0.8358 (mt) cc_final: 0.8142 (mm) REVERT: B 324 TYR cc_start: 0.8580 (m-80) cc_final: 0.8358 (m-80) REVERT: B 333 ILE cc_start: 0.8591 (tp) cc_final: 0.8355 (tp) REVERT: B 365 MET cc_start: 0.7568 (mpp) cc_final: 0.7317 (mmp) REVERT: B 381 MET cc_start: 0.8586 (mtm) cc_final: 0.8228 (tpt) REVERT: B 384 MET cc_start: 0.8986 (ptp) cc_final: 0.8579 (ppp) REVERT: B 386 ARG cc_start: 0.8621 (ttm110) cc_final: 0.8218 (mtt90) REVERT: B 394 GLU cc_start: 0.8592 (mt-10) cc_final: 0.8257 (mt-10) REVERT: B 408 ARG cc_start: 0.7807 (mtm180) cc_final: 0.7115 (mtm110) REVERT: B 442 LEU cc_start: 0.8530 (mt) cc_final: 0.7808 (mm) REVERT: B 443 LEU cc_start: 0.9015 (mp) cc_final: 0.8653 (pt) REVERT: B 444 SER cc_start: 0.8616 (m) cc_final: 0.8063 (p) REVERT: B 445 ARG cc_start: 0.8330 (mmm160) cc_final: 0.7894 (mmm-85) REVERT: B 446 PHE cc_start: 0.7762 (m-10) cc_final: 0.7027 (m-80) REVERT: B 448 LEU cc_start: 0.8449 (mt) cc_final: 0.8095 (mt) REVERT: B 450 PHE cc_start: 0.8446 (m-80) cc_final: 0.8199 (m-80) REVERT: B 452 MET cc_start: 0.7430 (mpp) cc_final: 0.6645 (mpp) REVERT: B 467 HIS cc_start: 0.7992 (t70) cc_final: 0.7592 (t70) REVERT: B 471 MET cc_start: 0.6687 (tpp) cc_final: 0.6296 (tpp) REVERT: B 536 LYS cc_start: 0.9069 (mttt) cc_final: 0.8425 (ptmt) REVERT: B 540 HIS cc_start: 0.8608 (m90) cc_final: 0.8378 (m-70) REVERT: B 555 THR cc_start: 0.9164 (m) cc_final: 0.8833 (m) REVERT: B 559 GLU cc_start: 0.8382 (mt-10) cc_final: 0.7791 (mt-10) REVERT: B 560 GLU cc_start: 0.8637 (mm-30) cc_final: 0.7646 (mm-30) REVERT: B 570 MET cc_start: 0.7742 (mmm) cc_final: 0.7514 (mmm) REVERT: B 583 ARG cc_start: 0.8015 (ttm110) cc_final: 0.7529 (ttm170) REVERT: B 585 LEU cc_start: 0.8759 (mt) cc_final: 0.8277 (mt) REVERT: B 586 GLU cc_start: 0.8086 (tp30) cc_final: 0.7533 (tp30) REVERT: B 607 GLN cc_start: 0.8837 (mt0) cc_final: 0.8499 (mt0) REVERT: B 610 GLU cc_start: 0.7643 (tt0) cc_final: 0.7183 (tm-30) REVERT: B 614 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7462 (mm-30) REVERT: C 17 PHE cc_start: 0.7316 (t80) cc_final: 0.6882 (t80) REVERT: C 78 ILE cc_start: 0.7900 (pt) cc_final: 0.7518 (mp) REVERT: C 80 TYR cc_start: 0.6899 (m-80) cc_final: 0.6303 (m-80) REVERT: C 85 ILE cc_start: 0.8595 (mm) cc_final: 0.8172 (mm) REVERT: C 90 MET cc_start: 0.8677 (mtm) cc_final: 0.8426 (ptp) REVERT: C 130 ILE cc_start: 0.8299 (mt) cc_final: 0.7212 (mt) REVERT: C 139 MET cc_start: 0.7824 (ttp) cc_final: 0.7558 (ttp) REVERT: C 162 HIS cc_start: 0.6542 (t-90) cc_final: 0.6215 (t-90) REVERT: C 186 HIS cc_start: 0.8901 (m-70) cc_final: 0.8689 (m-70) REVERT: C 238 ARG cc_start: 0.7760 (tmm160) cc_final: 0.7337 (ttp80) REVERT: C 245 TYR cc_start: 0.8177 (t80) cc_final: 0.7907 (t80) REVERT: C 246 ARG cc_start: 0.8468 (mmt180) cc_final: 0.7806 (mmt180) REVERT: C 266 HIS cc_start: 0.7088 (p-80) cc_final: 0.6883 (p-80) REVERT: C 299 LEU cc_start: 0.8868 (tp) cc_final: 0.8623 (tp) REVERT: C 300 LEU cc_start: 0.9369 (mt) cc_final: 0.9167 (mt) REVERT: C 302 GLU cc_start: 0.8477 (tp30) cc_final: 0.7939 (tp30) REVERT: C 306 LYS cc_start: 0.8263 (mttt) cc_final: 0.7616 (mtpt) REVERT: C 326 ASP cc_start: 0.8421 (m-30) cc_final: 0.7859 (m-30) REVERT: C 328 LYS cc_start: 0.8693 (mttt) cc_final: 0.7721 (mttt) REVERT: C 329 LYS cc_start: 0.8777 (mttt) cc_final: 0.8511 (mttt) REVERT: C 372 GLN cc_start: 0.8805 (mm110) cc_final: 0.8308 (mm110) REVERT: C 410 GLN cc_start: 0.8424 (mm-40) cc_final: 0.7918 (mm-40) REVERT: C 416 LEU cc_start: 0.8760 (mt) cc_final: 0.8415 (mt) REVERT: C 423 CYS cc_start: 0.7954 (m) cc_final: 0.7502 (m) REVERT: C 425 ASP cc_start: 0.7438 (t0) cc_final: 0.7116 (t0) REVERT: C 430 MET cc_start: 0.8239 (mmm) cc_final: 0.7710 (mmm) REVERT: C 443 GLU cc_start: 0.8403 (mt-10) cc_final: 0.8105 (mt-10) REVERT: C 444 GLN cc_start: 0.8110 (mm-40) cc_final: 0.7451 (tp40) REVERT: C 446 THR cc_start: 0.7915 (m) cc_final: 0.6282 (m) REVERT: C 459 ASN cc_start: 0.7526 (m-40) cc_final: 0.6936 (m-40) REVERT: C 465 LEU cc_start: 0.6503 (tp) cc_final: 0.6045 (tp) REVERT: C 494 ARG cc_start: 0.7460 (mtm180) cc_final: 0.6966 (ptt180) REVERT: C 500 LEU cc_start: 0.7987 (mp) cc_final: 0.7730 (mp) REVERT: C 510 ASP cc_start: 0.8318 (m-30) cc_final: 0.8084 (m-30) REVERT: C 511 ARG cc_start: 0.8488 (ttt180) cc_final: 0.8156 (ttp80) REVERT: C 513 LEU cc_start: 0.8655 (tp) cc_final: 0.8309 (tp) REVERT: C 515 HIS cc_start: 0.8051 (t70) cc_final: 0.7494 (t70) REVERT: C 516 HIS cc_start: 0.8275 (t70) cc_final: 0.7504 (t70) REVERT: C 517 LEU cc_start: 0.9132 (mt) cc_final: 0.8508 (mt) REVERT: C 535 MET cc_start: 0.8198 (ppp) cc_final: 0.7913 (tmm) REVERT: C 541 TYR cc_start: 0.9032 (t80) cc_final: 0.8341 (t80) REVERT: C 542 ILE cc_start: 0.8930 (mp) cc_final: 0.8262 (tp) REVERT: C 555 GLU cc_start: 0.8283 (tp30) cc_final: 0.8008 (tp30) REVERT: C 563 GLU cc_start: 0.8513 (mt-10) cc_final: 0.8251 (mp0) REVERT: C 584 GLN cc_start: 0.8635 (mp10) cc_final: 0.8329 (mp10) REVERT: C 586 GLU cc_start: 0.8245 (mt-10) cc_final: 0.7962 (mt-10) REVERT: C 615 LEU cc_start: 0.8722 (tp) cc_final: 0.8496 (tp) REVERT: C 616 HIS cc_start: 0.8623 (t70) cc_final: 0.8281 (t70) REVERT: C 618 GLU cc_start: 0.8479 (mm-30) cc_final: 0.7972 (mm-30) REVERT: D 65 GLU cc_start: 0.8708 (mt-10) cc_final: 0.8427 (pm20) REVERT: D 66 HIS cc_start: 0.7454 (m90) cc_final: 0.6751 (m-70) REVERT: D 71 GLU cc_start: 0.7825 (tp30) cc_final: 0.7530 (tm-30) REVERT: D 72 GLU cc_start: 0.8152 (mm-30) cc_final: 0.7753 (tp30) REVERT: D 289 GLU cc_start: 0.8130 (mt-10) cc_final: 0.7857 (pm20) REVERT: D 290 GLU cc_start: 0.8948 (pt0) cc_final: 0.7945 (pp20) REVERT: D 291 GLU cc_start: 0.8946 (mt-10) cc_final: 0.8103 (mm-30) REVERT: D 292 GLU cc_start: 0.9199 (tt0) cc_final: 0.8965 (tm-30) REVERT: D 296 LEU cc_start: 0.9090 (mp) cc_final: 0.8612 (mp) REVERT: D 303 TYR cc_start: 0.8656 (t80) cc_final: 0.7914 (t80) REVERT: D 363 LYS cc_start: 0.8129 (mttt) cc_final: 0.7745 (mmtm) REVERT: D 366 GLU cc_start: 0.7908 (tt0) cc_final: 0.6941 (tp30) REVERT: D 390 MET cc_start: 0.8096 (mmp) cc_final: 0.7573 (mmp) REVERT: D 405 MET cc_start: 0.8014 (mtp) cc_final: 0.7347 (mtp) REVERT: D 425 ASP cc_start: 0.8855 (m-30) cc_final: 0.8639 (p0) REVERT: D 429 ILE cc_start: 0.9019 (tt) cc_final: 0.8675 (pt) REVERT: D 430 HIS cc_start: 0.7938 (t70) cc_final: 0.7690 (t70) REVERT: D 434 GLU cc_start: 0.8404 (tt0) cc_final: 0.7729 (tt0) REVERT: D 436 GLN cc_start: 0.7998 (mp10) cc_final: 0.7630 (mp10) REVERT: D 456 LEU cc_start: 0.8453 (mt) cc_final: 0.8184 (mt) REVERT: D 478 MET cc_start: 0.4916 (mpp) cc_final: 0.4232 (mpp) REVERT: D 529 LYS cc_start: 0.6966 (mmtp) cc_final: 0.6445 (pttm) REVERT: D 530 LEU cc_start: 0.7979 (mt) cc_final: 0.7474 (mt) REVERT: D 533 PHE cc_start: 0.7234 (m-10) cc_final: 0.6857 (m-80) REVERT: D 540 LYS cc_start: 0.9023 (tmtt) cc_final: 0.8678 (tmtt) REVERT: D 552 LYS cc_start: 0.9202 (tptp) cc_final: 0.8898 (tptp) REVERT: D 556 ARG cc_start: 0.8851 (tpp-160) cc_final: 0.8342 (tpp-160) REVERT: D 558 ILE cc_start: 0.9134 (mt) cc_final: 0.7693 (mm) REVERT: D 559 ILE cc_start: 0.9195 (mt) cc_final: 0.8693 (mt) REVERT: D 585 GLU cc_start: 0.8726 (mt-10) cc_final: 0.8468 (mt-10) REVERT: D 616 GLN cc_start: 0.8588 (tp40) cc_final: 0.8141 (tp40) REVERT: D 638 GLU cc_start: 0.6274 (mm-30) cc_final: 0.5982 (tp30) REVERT: D 648 LYS cc_start: 0.7932 (pttp) cc_final: 0.7663 (pttm) REVERT: D 649 GLN cc_start: 0.8898 (mt0) cc_final: 0.8389 (mt0) REVERT: D 654 PHE cc_start: 0.6631 (t80) cc_final: 0.6214 (t80) REVERT: D 662 GLU cc_start: 0.8050 (pm20) cc_final: 0.7792 (pm20) REVERT: D 696 MET cc_start: 0.6661 (ppp) cc_final: 0.6455 (ppp) REVERT: D 702 TYR cc_start: 0.6862 (t80) cc_final: 0.6449 (t80) REVERT: E 11 LYS cc_start: 0.8464 (tptp) cc_final: 0.8169 (tptp) REVERT: E 13 PHE cc_start: 0.8657 (m-80) cc_final: 0.8375 (m-80) REVERT: E 16 PHE cc_start: 0.8476 (t80) cc_final: 0.8273 (t80) REVERT: E 55 ASN cc_start: 0.7720 (t0) cc_final: 0.7444 (t0) REVERT: E 58 LEU cc_start: 0.8747 (mt) cc_final: 0.7877 (mt) REVERT: E 105 LYS cc_start: 0.8704 (mmtt) cc_final: 0.8442 (ttmt) REVERT: E 123 GLN cc_start: 0.7848 (tt0) cc_final: 0.7505 (mm-40) REVERT: E 133 GLU cc_start: 0.7768 (mm-30) cc_final: 0.7195 (mm-30) REVERT: E 145 GLN cc_start: 0.7882 (tt0) cc_final: 0.7590 (tt0) REVERT: E 156 LYS cc_start: 0.8581 (mttm) cc_final: 0.8193 (mttm) REVERT: E 192 GLN cc_start: 0.8522 (pp30) cc_final: 0.8031 (pp30) REVERT: E 197 GLU cc_start: 0.8335 (mt-10) cc_final: 0.7875 (tm-30) REVERT: E 206 SER cc_start: 0.7746 (m) cc_final: 0.7483 (p) REVERT: E 275 LEU cc_start: 0.8222 (tt) cc_final: 0.7962 (tp) REVERT: E 278 ARG cc_start: 0.7279 (mmt180) cc_final: 0.6971 (mmt-90) REVERT: E 281 PHE cc_start: 0.6999 (p90) cc_final: 0.6562 (p90) REVERT: E 318 GLU cc_start: 0.8887 (mt-10) cc_final: 0.8327 (mt-10) REVERT: E 322 GLU cc_start: 0.8783 (mm-30) cc_final: 0.8418 (mm-30) REVERT: E 323 MET cc_start: 0.8716 (mmm) cc_final: 0.8220 (mmm) REVERT: E 330 TYR cc_start: 0.8190 (p90) cc_final: 0.7575 (p90) REVERT: E 334 CYS cc_start: 0.9044 (m) cc_final: 0.8739 (p) REVERT: E 348 LYS cc_start: 0.8886 (pttt) cc_final: 0.8625 (pttt) REVERT: E 352 LEU cc_start: 0.9023 (tp) cc_final: 0.8704 (tp) REVERT: E 356 PHE cc_start: 0.8251 (m-10) cc_final: 0.8047 (m-10) REVERT: E 372 ASP cc_start: 0.7157 (m-30) cc_final: 0.6929 (m-30) REVERT: E 374 ASN cc_start: 0.8775 (t0) cc_final: 0.8112 (t0) REVERT: E 388 PHE cc_start: 0.7829 (t80) cc_final: 0.7570 (t80) REVERT: E 433 MET cc_start: 0.8140 (mtp) cc_final: 0.7600 (mtp) REVERT: E 453 GLN cc_start: 0.7771 (tm-30) cc_final: 0.6977 (tm-30) REVERT: E 456 ILE cc_start: 0.8476 (tt) cc_final: 0.8030 (tt) REVERT: E 457 HIS cc_start: 0.8309 (t70) cc_final: 0.7730 (t70) REVERT: E 460 MET cc_start: 0.8672 (mtp) cc_final: 0.8181 (mtp) REVERT: E 463 GLN cc_start: 0.7334 (mp-120) cc_final: 0.7053 (mp10) REVERT: E 479 ARG cc_start: 0.7607 (mmt180) cc_final: 0.7080 (mmt-90) REVERT: E 510 MET cc_start: 0.8540 (ptm) cc_final: 0.8054 (ptm) REVERT: E 513 PHE cc_start: 0.7739 (m-80) cc_final: 0.7212 (m-80) REVERT: E 516 PHE cc_start: 0.7507 (m-80) cc_final: 0.7283 (m-80) REVERT: E 534 ARG cc_start: 0.8933 (ttt180) cc_final: 0.8436 (ttt180) REVERT: E 535 ILE cc_start: 0.8899 (mt) cc_final: 0.8483 (mm) REVERT: E 539 HIS cc_start: 0.8602 (m170) cc_final: 0.8290 (m170) REVERT: E 550 TYR cc_start: 0.6743 (p90) cc_final: 0.6028 (p90) REVERT: E 555 ILE cc_start: 0.8632 (tt) cc_final: 0.8399 (tt) REVERT: E 557 ARG cc_start: 0.8729 (mtm-85) cc_final: 0.8321 (mtm-85) REVERT: E 561 PHE cc_start: 0.8370 (m-80) cc_final: 0.7854 (m-80) REVERT: E 576 PHE cc_start: 0.8496 (t80) cc_final: 0.7582 (t80) REVERT: E 577 ILE cc_start: 0.8782 (mt) cc_final: 0.8486 (mt) REVERT: E 579 GLU cc_start: 0.8604 (mt-10) cc_final: 0.8227 (mt-10) REVERT: E 600 THR cc_start: 0.8877 (t) cc_final: 0.8396 (t) REVERT: E 602 ARG cc_start: 0.8213 (ttm-80) cc_final: 0.7906 (ttm-80) REVERT: E 605 GLU cc_start: 0.8805 (mt-10) cc_final: 0.8488 (mt-10) REVERT: E 624 GLN cc_start: 0.7834 (mt0) cc_final: 0.7261 (mm-40) REVERT: E 626 LYS cc_start: 0.8802 (pttt) cc_final: 0.8081 (pttt) REVERT: E 629 LYS cc_start: 0.8758 (mttt) cc_final: 0.8046 (mttt) REVERT: E 632 PHE cc_start: 0.8453 (m-10) cc_final: 0.7692 (m-80) REVERT: E 633 ARG cc_start: 0.8830 (mtm-85) cc_final: 0.8572 (ptm-80) REVERT: F 17 TYR cc_start: 0.7688 (m-80) cc_final: 0.7470 (m-80) REVERT: F 146 ARG cc_start: 0.8499 (ttm110) cc_final: 0.8007 (ttm110) REVERT: F 151 ASP cc_start: 0.7693 (t70) cc_final: 0.7422 (t0) REVERT: F 155 LYS cc_start: 0.6585 (ttpt) cc_final: 0.6343 (ttpt) REVERT: F 162 ILE cc_start: 0.8371 (mt) cc_final: 0.7816 (mm) REVERT: F 232 LYS cc_start: 0.7327 (tttp) cc_final: 0.6757 (tppt) REVERT: F 247 ARG cc_start: 0.8047 (mmm-85) cc_final: 0.7720 (mmp80) REVERT: F 257 ASN cc_start: 0.8715 (m-40) cc_final: 0.8184 (p0) REVERT: F 266 HIS cc_start: 0.6990 (t70) cc_final: 0.6523 (t70) REVERT: F 298 ARG cc_start: 0.7728 (mmm160) cc_final: 0.7194 (mmp-170) REVERT: F 376 MET cc_start: 0.7004 (mpp) cc_final: 0.6644 (mpp) REVERT: F 389 TYR cc_start: 0.8789 (t80) cc_final: 0.8445 (t80) REVERT: F 392 ARG cc_start: 0.8106 (mtm-85) cc_final: 0.7809 (mtm-85) REVERT: F 396 ARG cc_start: 0.7869 (ptm160) cc_final: 0.7617 (ptm160) REVERT: F 441 ASP cc_start: 0.7695 (t0) cc_final: 0.7372 (t0) REVERT: F 442 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7717 (mt-10) REVERT: F 445 LYS cc_start: 0.8344 (mmtt) cc_final: 0.8087 (mmmm) REVERT: F 446 MET cc_start: 0.7884 (mtm) cc_final: 0.7320 (ttm) REVERT: F 451 ARG cc_start: 0.8749 (mtt180) cc_final: 0.8237 (mtm-85) REVERT: F 452 THR cc_start: 0.8584 (m) cc_final: 0.8039 (p) REVERT: F 454 ILE cc_start: 0.8987 (mm) cc_final: 0.8612 (mm) REVERT: F 456 GLU cc_start: 0.8742 (mt-10) cc_final: 0.8302 (mt-10) REVERT: F 460 GLN cc_start: 0.7677 (mm110) cc_final: 0.7449 (tp40) REVERT: F 480 ILE cc_start: 0.8505 (mm) cc_final: 0.7988 (mm) REVERT: F 508 LEU cc_start: 0.8950 (mt) cc_final: 0.8642 (mt) REVERT: F 511 PHE cc_start: 0.7888 (m-10) cc_final: 0.7481 (m-80) REVERT: F 514 LEU cc_start: 0.8254 (mt) cc_final: 0.7618 (mt) REVERT: F 523 ARG cc_start: 0.8783 (mpp-170) cc_final: 0.8303 (mtm-85) REVERT: F 528 ARG cc_start: 0.8557 (tmt-80) cc_final: 0.8183 (tmt-80) REVERT: F 548 GLU cc_start: 0.8061 (pm20) cc_final: 0.7847 (pm20) REVERT: F 554 LEU cc_start: 0.8567 (mt) cc_final: 0.8366 (mt) REVERT: F 559 ILE cc_start: 0.8582 (OUTLIER) cc_final: 0.8375 (mp) REVERT: F 561 MET cc_start: 0.8487 (mtm) cc_final: 0.8263 (mtm) REVERT: F 562 CYS cc_start: 0.8433 (m) cc_final: 0.8023 (m) REVERT: F 573 LEU cc_start: 0.9197 (tp) cc_final: 0.8976 (tp) REVERT: F 577 ILE cc_start: 0.8737 (mt) cc_final: 0.8327 (mt) REVERT: F 583 GLU cc_start: 0.8668 (mt-10) cc_final: 0.7957 (mt-10) REVERT: F 584 MET cc_start: 0.8802 (ttp) cc_final: 0.8337 (ttp) REVERT: F 586 ARG cc_start: 0.8830 (ttp-170) cc_final: 0.8446 (tmm-80) REVERT: F 587 GLU cc_start: 0.8464 (mm-30) cc_final: 0.8068 (pp20) REVERT: F 606 LEU cc_start: 0.8620 (mt) cc_final: 0.8152 (tt) REVERT: F 612 LEU cc_start: 0.8773 (mt) cc_final: 0.8511 (mt) REVERT: F 614 ARG cc_start: 0.8644 (mtt90) cc_final: 0.8390 (mmt90) REVERT: F 628 GLU cc_start: 0.8184 (tp30) cc_final: 0.7585 (tp30) REVERT: F 631 ARG cc_start: 0.8911 (ptm-80) cc_final: 0.8644 (ptm160) REVERT: F 633 MET cc_start: 0.8564 (tpp) cc_final: 0.8293 (tpp) REVERT: F 635 MET cc_start: 0.7809 (mtt) cc_final: 0.7219 (mtm) outliers start: 8 outliers final: 2 residues processed: 964 average time/residue: 0.4514 time to fit residues: 641.4042 Evaluate side-chains 863 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 860 time to evaluate : 2.909 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 289 optimal weight: 0.5980 chunk 220 optimal weight: 0.6980 chunk 152 optimal weight: 2.9990 chunk 32 optimal weight: 0.9990 chunk 139 optimal weight: 6.9990 chunk 196 optimal weight: 0.4980 chunk 293 optimal weight: 4.9990 chunk 311 optimal weight: 0.9990 chunk 153 optimal weight: 6.9990 chunk 278 optimal weight: 9.9990 chunk 83 optimal weight: 6.9990 overall best weight: 0.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 113 ASN A 373 HIS A 441 ASN A 456 ASN A 546 ASN ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 602 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 277 HIS B 439 GLN B 595 HIS ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 546 HIS ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 435 GLN ** D 555 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 694 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 195 GLN F 343 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6592 moved from start: 0.5678 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 26229 Z= 0.208 Angle : 0.754 10.042 35345 Z= 0.394 Chirality : 0.047 0.242 4035 Planarity : 0.006 0.106 4565 Dihedral : 7.067 57.124 3563 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 19.97 Ramachandran Plot: Outliers : 0.60 % Allowed : 10.80 % Favored : 88.60 % Rotamer: Outliers : 0.14 % Allowed : 3.13 % Favored : 96.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.68 % Twisted General : 0.32 % 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: -2.68 (0.14), residues: 3175 helix: -0.78 (0.14), residues: 1194 sheet: -2.25 (0.25), residues: 366 loop : -2.48 (0.15), residues: 1615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 379 HIS 0.010 0.001 HIS E 331 PHE 0.029 0.002 PHE A 612 TYR 0.030 0.002 TYR E 401 ARG 0.011 0.001 ARG E 182 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 941 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 937 time to evaluate : 2.799 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 4 GLU cc_start: 0.8944 (mp0) cc_final: 0.8677 (pm20) REVERT: A 12 PHE cc_start: 0.8817 (m-10) cc_final: 0.8606 (m-10) REVERT: A 36 ASN cc_start: 0.8063 (p0) cc_final: 0.7732 (m110) REVERT: A 57 PHE cc_start: 0.8891 (m-10) cc_final: 0.8514 (m-10) REVERT: A 187 ARG cc_start: 0.8240 (ttt180) cc_final: 0.7106 (mmm-85) REVERT: A 207 ILE cc_start: 0.8448 (mm) cc_final: 0.8099 (tp) REVERT: A 228 TYR cc_start: 0.7906 (m-10) cc_final: 0.7574 (m-10) REVERT: A 300 ASP cc_start: 0.8803 (p0) cc_final: 0.8485 (p0) REVERT: A 302 LYS cc_start: 0.8656 (mttt) cc_final: 0.8331 (mttt) REVERT: A 303 ARG cc_start: 0.8374 (ttm-80) cc_final: 0.7916 (ttm-80) REVERT: A 305 LEU cc_start: 0.8993 (mt) cc_final: 0.8730 (mt) REVERT: A 332 CYS cc_start: 0.6956 (t) cc_final: 0.6467 (t) REVERT: A 345 TYR cc_start: 0.7157 (m-80) cc_final: 0.6680 (m-80) REVERT: A 347 GLU cc_start: 0.8441 (pt0) cc_final: 0.7893 (pp20) REVERT: A 352 ARG cc_start: 0.7153 (mmt-90) cc_final: 0.6742 (mmm-85) REVERT: A 369 TYR cc_start: 0.7803 (p90) cc_final: 0.6823 (p90) REVERT: A 370 VAL cc_start: 0.8664 (p) cc_final: 0.8425 (p) REVERT: A 373 HIS cc_start: 0.7212 (m-70) cc_final: 0.6666 (m-70) REVERT: A 382 GLU cc_start: 0.7973 (mp0) cc_final: 0.7191 (mp0) REVERT: A 391 ARG cc_start: 0.8677 (mpt180) cc_final: 0.8442 (mpt180) REVERT: A 397 ASP cc_start: 0.8406 (m-30) cc_final: 0.8059 (m-30) REVERT: A 407 ARG cc_start: 0.8561 (mtp85) cc_final: 0.7873 (mtt-85) REVERT: A 416 GLN cc_start: 0.8420 (mm-40) cc_final: 0.7650 (mm-40) REVERT: A 417 GLN cc_start: 0.8888 (mt0) cc_final: 0.8225 (mp10) REVERT: A 453 PHE cc_start: 0.8305 (t80) cc_final: 0.8051 (t80) REVERT: A 483 GLU cc_start: 0.8924 (tt0) cc_final: 0.7782 (tt0) REVERT: A 484 MET cc_start: 0.8679 (mtp) cc_final: 0.7647 (mtp) REVERT: A 485 LEU cc_start: 0.8644 (mp) cc_final: 0.8045 (mp) REVERT: A 487 ARG cc_start: 0.8821 (mtt-85) cc_final: 0.8426 (mtt-85) REVERT: A 488 PHE cc_start: 0.8377 (m-10) cc_final: 0.7826 (m-80) REVERT: A 495 ARG cc_start: 0.8585 (tpm170) cc_final: 0.8159 (tpm170) REVERT: A 528 GLU cc_start: 0.8393 (mp0) cc_final: 0.7579 (tt0) REVERT: A 548 MET cc_start: 0.7728 (ptt) cc_final: 0.7418 (ptt) REVERT: A 555 LYS cc_start: 0.8889 (tmtt) cc_final: 0.8604 (ptmm) REVERT: A 561 ARG cc_start: 0.8774 (ttt180) cc_final: 0.8026 (ttt180) REVERT: A 580 MET cc_start: 0.7949 (ttm) cc_final: 0.7455 (tmm) REVERT: A 581 ILE cc_start: 0.8544 (mt) cc_final: 0.8206 (mt) REVERT: A 583 MET cc_start: 0.7653 (mtt) cc_final: 0.6317 (mtt) REVERT: A 585 GLU cc_start: 0.8230 (mt-10) cc_final: 0.7847 (mt-10) REVERT: A 608 MET cc_start: 0.8441 (mmm) cc_final: 0.7819 (mmm) REVERT: A 612 PHE cc_start: 0.8913 (m-80) cc_final: 0.8667 (m-80) REVERT: A 616 GLN cc_start: 0.8150 (tt0) cc_final: 0.7103 (tt0) REVERT: A 618 PHE cc_start: 0.8130 (p90) cc_final: 0.7771 (p90) REVERT: A 680 ARG cc_start: 0.8007 (mmt-90) cc_final: 0.7698 (mmp80) REVERT: B 87 PHE cc_start: 0.7604 (m-80) cc_final: 0.7056 (m-80) REVERT: B 97 ILE cc_start: 0.8696 (tt) cc_final: 0.7876 (tt) REVERT: B 101 CYS cc_start: 0.6095 (m) cc_final: 0.5763 (t) REVERT: B 160 TYR cc_start: 0.7554 (m-80) cc_final: 0.7324 (m-80) REVERT: B 170 GLU cc_start: 0.8243 (pt0) cc_final: 0.8035 (pt0) REVERT: B 171 MET cc_start: 0.8675 (ttp) cc_final: 0.8330 (ttp) REVERT: B 201 ARG cc_start: 0.7930 (mpt180) cc_final: 0.7403 (mpt180) REVERT: B 246 GLU cc_start: 0.8139 (pm20) cc_final: 0.7934 (pp20) REVERT: B 265 GLN cc_start: 0.8592 (mm-40) cc_final: 0.8036 (mm-40) REVERT: B 274 ILE cc_start: 0.8220 (mt) cc_final: 0.7715 (mp) REVERT: B 281 LYS cc_start: 0.8669 (mttt) cc_final: 0.8137 (mmtt) REVERT: B 282 LYS cc_start: 0.8541 (mtmt) cc_final: 0.8327 (mttt) REVERT: B 285 LEU cc_start: 0.8978 (tp) cc_final: 0.8498 (tp) REVERT: B 286 CYS cc_start: 0.8923 (m) cc_final: 0.8569 (m) REVERT: B 294 ARG cc_start: 0.5589 (mmp80) cc_final: 0.4971 (mmp-170) REVERT: B 323 ARG cc_start: 0.8833 (tpp-160) cc_final: 0.7856 (tpp-160) REVERT: B 324 TYR cc_start: 0.8529 (m-80) cc_final: 0.8313 (m-80) REVERT: B 326 LEU cc_start: 0.8404 (tp) cc_final: 0.7523 (tp) REVERT: B 333 ILE cc_start: 0.8559 (tp) cc_final: 0.8341 (tp) REVERT: B 365 MET cc_start: 0.7854 (mpp) cc_final: 0.7393 (mmp) REVERT: B 381 MET cc_start: 0.8692 (mtm) cc_final: 0.8372 (tpt) REVERT: B 384 MET cc_start: 0.8993 (ptp) cc_final: 0.8514 (tmm) REVERT: B 386 ARG cc_start: 0.8783 (ttm110) cc_final: 0.8235 (mtt90) REVERT: B 397 ARG cc_start: 0.7628 (mtp180) cc_final: 0.7218 (mtp180) REVERT: B 442 LEU cc_start: 0.8542 (mt) cc_final: 0.7875 (mm) REVERT: B 443 LEU cc_start: 0.8920 (mp) cc_final: 0.8625 (pp) REVERT: B 446 PHE cc_start: 0.7630 (m-10) cc_final: 0.7025 (m-80) REVERT: B 450 PHE cc_start: 0.8444 (m-80) cc_final: 0.8160 (m-80) REVERT: B 452 MET cc_start: 0.7404 (mpp) cc_final: 0.6906 (mpp) REVERT: B 471 MET cc_start: 0.6744 (tpp) cc_final: 0.6339 (tpp) REVERT: B 536 LYS cc_start: 0.9069 (mttt) cc_final: 0.8362 (ptmt) REVERT: B 540 HIS cc_start: 0.8631 (m90) cc_final: 0.8331 (m-70) REVERT: B 552 GLU cc_start: 0.8768 (mt-10) cc_final: 0.8563 (mt-10) REVERT: B 555 THR cc_start: 0.9072 (m) cc_final: 0.8836 (m) REVERT: B 559 GLU cc_start: 0.8396 (mt-10) cc_final: 0.8040 (mt-10) REVERT: B 560 GLU cc_start: 0.8103 (mm-30) cc_final: 0.7410 (mm-30) REVERT: B 585 LEU cc_start: 0.8927 (mt) cc_final: 0.8517 (mt) REVERT: B 586 GLU cc_start: 0.8193 (tp30) cc_final: 0.7626 (tp30) REVERT: B 607 GLN cc_start: 0.8854 (mt0) cc_final: 0.8507 (mt0) REVERT: B 610 GLU cc_start: 0.7550 (tt0) cc_final: 0.7050 (tm-30) REVERT: B 614 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7281 (mm-30) REVERT: B 617 GLN cc_start: 0.8593 (mt0) cc_final: 0.7978 (mt0) REVERT: C 78 ILE cc_start: 0.8008 (pt) cc_final: 0.7676 (mp) REVERT: C 80 TYR cc_start: 0.7008 (m-80) cc_final: 0.6448 (m-80) REVERT: C 85 ILE cc_start: 0.8718 (mm) cc_final: 0.8202 (mm) REVERT: C 88 PHE cc_start: 0.8072 (m-80) cc_final: 0.7637 (m-80) REVERT: C 90 MET cc_start: 0.8666 (mtm) cc_final: 0.8291 (ptp) REVERT: C 130 ILE cc_start: 0.8333 (mt) cc_final: 0.7480 (tt) REVERT: C 162 HIS cc_start: 0.6687 (t-90) cc_final: 0.6318 (t-90) REVERT: C 186 HIS cc_start: 0.8773 (m-70) cc_final: 0.8018 (m-70) REVERT: C 202 MET cc_start: 0.7483 (mmm) cc_final: 0.7279 (mmm) REVERT: C 245 TYR cc_start: 0.8228 (t80) cc_final: 0.7968 (t80) REVERT: C 246 ARG cc_start: 0.8424 (mmt180) cc_final: 0.7720 (mmt180) REVERT: C 297 VAL cc_start: 0.9591 (t) cc_final: 0.9264 (t) REVERT: C 299 LEU cc_start: 0.8912 (tp) cc_final: 0.8638 (tp) REVERT: C 301 LYS cc_start: 0.9145 (mttt) cc_final: 0.8582 (mttt) REVERT: C 302 GLU cc_start: 0.8607 (tp30) cc_final: 0.8030 (tp30) REVERT: C 306 LYS cc_start: 0.8218 (mttt) cc_final: 0.7669 (mtpt) REVERT: C 311 GLU cc_start: 0.8999 (pm20) cc_final: 0.8730 (pm20) REVERT: C 328 LYS cc_start: 0.8724 (mttt) cc_final: 0.7763 (mttt) REVERT: C 329 LYS cc_start: 0.8746 (mttt) cc_final: 0.8528 (ptpt) REVERT: C 372 GLN cc_start: 0.8781 (mm110) cc_final: 0.8341 (mm110) REVERT: C 410 GLN cc_start: 0.8404 (mm-40) cc_final: 0.7988 (mp10) REVERT: C 423 CYS cc_start: 0.7912 (m) cc_final: 0.7479 (m) REVERT: C 430 MET cc_start: 0.8241 (mmm) cc_final: 0.7740 (mmt) REVERT: C 443 GLU cc_start: 0.8399 (mt-10) cc_final: 0.8061 (mt-10) REVERT: C 444 GLN cc_start: 0.8169 (mm-40) cc_final: 0.7888 (tp40) REVERT: C 465 LEU cc_start: 0.6454 (tp) cc_final: 0.6157 (tp) REVERT: C 494 ARG cc_start: 0.7583 (mtm180) cc_final: 0.6991 (ptt180) REVERT: C 500 LEU cc_start: 0.7897 (mp) cc_final: 0.7669 (mp) REVERT: C 510 ASP cc_start: 0.8323 (m-30) cc_final: 0.8055 (m-30) REVERT: C 512 ARG cc_start: 0.8743 (mtt180) cc_final: 0.7872 (ptp-110) REVERT: C 513 LEU cc_start: 0.8699 (tp) cc_final: 0.8308 (tp) REVERT: C 515 HIS cc_start: 0.8021 (t70) cc_final: 0.7575 (t70) REVERT: C 516 HIS cc_start: 0.8267 (t70) cc_final: 0.7596 (t70) REVERT: C 517 LEU cc_start: 0.9176 (mt) cc_final: 0.8620 (mt) REVERT: C 535 MET cc_start: 0.8171 (ppp) cc_final: 0.7881 (tmm) REVERT: C 541 TYR cc_start: 0.9020 (t80) cc_final: 0.8225 (t80) REVERT: C 549 ILE cc_start: 0.8405 (mm) cc_final: 0.7666 (tp) REVERT: C 563 GLU cc_start: 0.8475 (mt-10) cc_final: 0.8137 (mp0) REVERT: C 584 GLN cc_start: 0.8599 (mp10) cc_final: 0.8290 (mp10) REVERT: C 586 GLU cc_start: 0.8217 (mt-10) cc_final: 0.7905 (mt-10) REVERT: C 613 LYS cc_start: 0.8658 (pptt) cc_final: 0.8338 (pttp) REVERT: C 617 ARG cc_start: 0.8786 (ttp-170) cc_final: 0.8414 (ptp-170) REVERT: C 618 GLU cc_start: 0.8551 (mm-30) cc_final: 0.7939 (mm-30) REVERT: D 65 GLU cc_start: 0.8708 (mt-10) cc_final: 0.8407 (pm20) REVERT: D 66 HIS cc_start: 0.7192 (m90) cc_final: 0.6614 (m-70) REVERT: D 69 LEU cc_start: 0.8448 (tp) cc_final: 0.8210 (tp) REVERT: D 72 GLU cc_start: 0.8111 (mm-30) cc_final: 0.7828 (pt0) REVERT: D 218 LEU cc_start: 0.8366 (mp) cc_final: 0.8164 (mp) REVERT: D 221 ASP cc_start: 0.5803 (t0) cc_final: 0.5290 (t0) REVERT: D 289 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7892 (pm20) REVERT: D 290 GLU cc_start: 0.9013 (pt0) cc_final: 0.8167 (pp20) REVERT: D 291 GLU cc_start: 0.8957 (mt-10) cc_final: 0.8216 (mm-30) REVERT: D 292 GLU cc_start: 0.9188 (tt0) cc_final: 0.8945 (tm-30) REVERT: D 296 LEU cc_start: 0.9095 (mp) cc_final: 0.8738 (mp) REVERT: D 303 TYR cc_start: 0.8502 (t80) cc_final: 0.7934 (t80) REVERT: D 363 LYS cc_start: 0.8013 (mttt) cc_final: 0.7673 (mmtm) REVERT: D 366 GLU cc_start: 0.7862 (tt0) cc_final: 0.6872 (tp30) REVERT: D 405 MET cc_start: 0.8069 (mtp) cc_final: 0.7394 (mtp) REVERT: D 421 MET cc_start: 0.6975 (ptm) cc_final: 0.6661 (ptm) REVERT: D 429 ILE cc_start: 0.9059 (tt) cc_final: 0.8790 (pt) REVERT: D 436 GLN cc_start: 0.8042 (mp10) cc_final: 0.7606 (mp10) REVERT: D 456 LEU cc_start: 0.8553 (mt) cc_final: 0.8291 (mt) REVERT: D 486 ASP cc_start: 0.8585 (t0) cc_final: 0.7811 (m-30) REVERT: D 529 LYS cc_start: 0.7008 (mmtp) cc_final: 0.6547 (pttt) REVERT: D 530 LEU cc_start: 0.7976 (mt) cc_final: 0.7472 (mt) REVERT: D 533 PHE cc_start: 0.7230 (m-10) cc_final: 0.6792 (m-80) REVERT: D 551 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8658 (mt-10) REVERT: D 552 LYS cc_start: 0.9199 (tptp) cc_final: 0.8426 (tppt) REVERT: D 556 ARG cc_start: 0.8759 (tpp-160) cc_final: 0.8203 (tpp-160) REVERT: D 559 ILE cc_start: 0.9157 (mt) cc_final: 0.8575 (mt) REVERT: D 585 GLU cc_start: 0.8736 (mt-10) cc_final: 0.8500 (mt-10) REVERT: D 600 GLN cc_start: 0.8546 (mp10) cc_final: 0.8043 (pm20) REVERT: D 609 GLU cc_start: 0.8541 (mt-10) cc_final: 0.8218 (mm-30) REVERT: D 616 GLN cc_start: 0.8606 (tp40) cc_final: 0.8373 (tp40) REVERT: D 654 PHE cc_start: 0.6568 (t80) cc_final: 0.6153 (t80) REVERT: E 11 LYS cc_start: 0.8461 (tptp) cc_final: 0.8187 (tptp) REVERT: E 13 PHE cc_start: 0.8670 (m-80) cc_final: 0.8368 (m-80) REVERT: E 16 PHE cc_start: 0.8559 (t80) cc_final: 0.8305 (t80) REVERT: E 58 LEU cc_start: 0.8782 (mt) cc_final: 0.8553 (mt) REVERT: E 63 GLN cc_start: 0.8027 (tt0) cc_final: 0.7728 (tm-30) REVERT: E 107 ARG cc_start: 0.8848 (ptt180) cc_final: 0.8628 (mmm160) REVERT: E 123 GLN cc_start: 0.7747 (tt0) cc_final: 0.7475 (mm-40) REVERT: E 126 ARG cc_start: 0.7772 (ttm170) cc_final: 0.7470 (ttm170) REVERT: E 133 GLU cc_start: 0.7754 (mm-30) cc_final: 0.7199 (mm-30) REVERT: E 145 GLN cc_start: 0.7778 (tt0) cc_final: 0.7508 (tt0) REVERT: E 156 LYS cc_start: 0.8635 (mttm) cc_final: 0.8118 (tptt) REVERT: E 192 GLN cc_start: 0.8368 (pp30) cc_final: 0.7706 (pp30) REVERT: E 198 LEU cc_start: 0.8536 (mt) cc_final: 0.8254 (mt) REVERT: E 206 SER cc_start: 0.7756 (m) cc_final: 0.7504 (p) REVERT: E 275 LEU cc_start: 0.8033 (tt) cc_final: 0.6834 (tp) REVERT: E 281 PHE cc_start: 0.7130 (p90) cc_final: 0.6727 (p90) REVERT: E 318 GLU cc_start: 0.8859 (mt-10) cc_final: 0.8323 (mt-10) REVERT: E 319 LYS cc_start: 0.8755 (mttt) cc_final: 0.8536 (mttt) REVERT: E 322 GLU cc_start: 0.8772 (mm-30) cc_final: 0.8410 (mm-30) REVERT: E 323 MET cc_start: 0.8712 (mmm) cc_final: 0.8229 (mmm) REVERT: E 330 TYR cc_start: 0.8019 (p90) cc_final: 0.7374 (p90) REVERT: E 331 HIS cc_start: 0.8375 (m-70) cc_final: 0.8092 (m90) REVERT: E 334 CYS cc_start: 0.9050 (m) cc_final: 0.8692 (p) REVERT: E 348 LYS cc_start: 0.8868 (pttt) cc_final: 0.8632 (pttt) REVERT: E 352 LEU cc_start: 0.9042 (tp) cc_final: 0.8652 (tp) REVERT: E 356 PHE cc_start: 0.8022 (m-10) cc_final: 0.7604 (m-10) REVERT: E 372 ASP cc_start: 0.7112 (m-30) cc_final: 0.6796 (m-30) REVERT: E 374 ASN cc_start: 0.8864 (t0) cc_final: 0.8150 (t0) REVERT: E 393 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8145 (mm-30) REVERT: E 433 MET cc_start: 0.8134 (mtp) cc_final: 0.7530 (mtp) REVERT: E 444 GLU cc_start: 0.7820 (tt0) cc_final: 0.7332 (tt0) REVERT: E 453 GLN cc_start: 0.7748 (tm-30) cc_final: 0.7234 (tm-30) REVERT: E 456 ILE cc_start: 0.8559 (tt) cc_final: 0.8165 (tt) REVERT: E 457 HIS cc_start: 0.8166 (t70) cc_final: 0.7834 (t70) REVERT: E 460 MET cc_start: 0.8727 (mtp) cc_final: 0.8272 (mtp) REVERT: E 463 GLN cc_start: 0.7329 (mp-120) cc_final: 0.6734 (mp10) REVERT: E 473 LYS cc_start: 0.8450 (mttm) cc_final: 0.8165 (mmtm) REVERT: E 479 ARG cc_start: 0.7530 (mmt180) cc_final: 0.7097 (mmt-90) REVERT: E 510 MET cc_start: 0.8719 (ptm) cc_final: 0.8155 (ptm) REVERT: E 513 PHE cc_start: 0.7699 (m-80) cc_final: 0.7161 (m-80) REVERT: E 534 ARG cc_start: 0.8956 (ttt180) cc_final: 0.8435 (ttt180) REVERT: E 535 ILE cc_start: 0.8883 (mt) cc_final: 0.8430 (mm) REVERT: E 539 HIS cc_start: 0.8617 (m170) cc_final: 0.8317 (m170) REVERT: E 550 TYR cc_start: 0.6882 (p90) cc_final: 0.6179 (p90) REVERT: E 555 ILE cc_start: 0.8635 (tt) cc_final: 0.8420 (tt) REVERT: E 561 PHE cc_start: 0.8326 (m-80) cc_final: 0.7736 (m-80) REVERT: E 576 PHE cc_start: 0.8437 (t80) cc_final: 0.7431 (t80) REVERT: E 577 ILE cc_start: 0.8672 (mt) cc_final: 0.8348 (mt) REVERT: E 579 GLU cc_start: 0.8734 (mt-10) cc_final: 0.8356 (mt-10) REVERT: E 585 ARG cc_start: 0.8390 (mmt180) cc_final: 0.8046 (mmm-85) REVERT: E 600 THR cc_start: 0.8838 (t) cc_final: 0.8540 (t) REVERT: E 602 ARG cc_start: 0.8267 (ttm-80) cc_final: 0.7615 (ttm-80) REVERT: E 605 GLU cc_start: 0.8922 (mt-10) cc_final: 0.8595 (mt-10) REVERT: E 607 MET cc_start: 0.8236 (ptp) cc_final: 0.8032 (ptp) REVERT: E 614 MET cc_start: 0.8679 (mtt) cc_final: 0.7971 (mtm) REVERT: E 617 MET cc_start: 0.8336 (ttp) cc_final: 0.8116 (ttp) REVERT: E 624 GLN cc_start: 0.7893 (mt0) cc_final: 0.7630 (mm-40) REVERT: E 627 HIS cc_start: 0.8004 (m90) cc_final: 0.7612 (m90) REVERT: E 629 LYS cc_start: 0.8715 (mttt) cc_final: 0.7957 (mttt) REVERT: E 632 PHE cc_start: 0.8265 (m-10) cc_final: 0.7319 (m-80) REVERT: E 633 ARG cc_start: 0.8745 (mtm-85) cc_final: 0.8534 (mtm110) REVERT: F 68 ARG cc_start: 0.7775 (tpp80) cc_final: 0.7228 (tpp80) REVERT: F 146 ARG cc_start: 0.8513 (ttm110) cc_final: 0.8023 (ttm110) REVERT: F 151 ASP cc_start: 0.7560 (t70) cc_final: 0.7272 (t0) REVERT: F 155 LYS cc_start: 0.6331 (ttpt) cc_final: 0.6111 (ttpt) REVERT: F 165 ARG cc_start: 0.7496 (mtt180) cc_final: 0.7290 (mtt180) REVERT: F 232 LYS cc_start: 0.7096 (tttp) cc_final: 0.6718 (tppt) REVERT: F 247 ARG cc_start: 0.7916 (mmm-85) cc_final: 0.7456 (mmp80) REVERT: F 257 ASN cc_start: 0.8696 (m-40) cc_final: 0.8263 (p0) REVERT: F 265 ASP cc_start: 0.7795 (m-30) cc_final: 0.7526 (m-30) REVERT: F 266 HIS cc_start: 0.6886 (t70) cc_final: 0.6550 (t70) REVERT: F 267 VAL cc_start: 0.8043 (m) cc_final: 0.7583 (p) REVERT: F 293 TYR cc_start: 0.6430 (m-10) cc_final: 0.5959 (m-10) REVERT: F 330 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7968 (mt-10) REVERT: F 343 HIS cc_start: 0.8233 (m90) cc_final: 0.7890 (m90) REVERT: F 347 LYS cc_start: 0.9308 (mtpp) cc_final: 0.9105 (mtpp) REVERT: F 374 CYS cc_start: 0.8044 (p) cc_final: 0.7576 (p) REVERT: F 376 MET cc_start: 0.7090 (mpp) cc_final: 0.6656 (mmt) REVERT: F 389 TYR cc_start: 0.8790 (t80) cc_final: 0.8153 (t80) REVERT: F 392 ARG cc_start: 0.8257 (mtm-85) cc_final: 0.7936 (mtm-85) REVERT: F 396 ARG cc_start: 0.7590 (ptm160) cc_final: 0.6952 (ptm160) REVERT: F 398 GLN cc_start: 0.7441 (tt0) cc_final: 0.7094 (pt0) REVERT: F 415 LEU cc_start: 0.6443 (tp) cc_final: 0.5948 (tt) REVERT: F 435 GLN cc_start: 0.7619 (mt0) cc_final: 0.7007 (mp10) REVERT: F 439 CYS cc_start: 0.7906 (m) cc_final: 0.7497 (m) REVERT: F 441 ASP cc_start: 0.7733 (t0) cc_final: 0.7325 (t0) REVERT: F 442 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7696 (mt-10) REVERT: F 445 LYS cc_start: 0.8394 (mmtt) cc_final: 0.8008 (mmmm) REVERT: F 454 ILE cc_start: 0.8965 (mm) cc_final: 0.8672 (mm) REVERT: F 456 GLU cc_start: 0.8741 (mt-10) cc_final: 0.8260 (mt-10) REVERT: F 508 LEU cc_start: 0.8921 (mt) cc_final: 0.8713 (mt) REVERT: F 510 ARG cc_start: 0.8267 (mmt180) cc_final: 0.7767 (mmm-85) REVERT: F 511 PHE cc_start: 0.7775 (m-10) cc_final: 0.7539 (m-80) REVERT: F 515 TRP cc_start: 0.7990 (m100) cc_final: 0.7599 (m100) REVERT: F 523 ARG cc_start: 0.8709 (mpp-170) cc_final: 0.8434 (mpp-170) REVERT: F 528 ARG cc_start: 0.8646 (tmt170) cc_final: 0.7929 (tmm160) REVERT: F 548 GLU cc_start: 0.8089 (pm20) cc_final: 0.7873 (pm20) REVERT: F 554 LEU cc_start: 0.8509 (mt) cc_final: 0.8281 (mt) REVERT: F 561 MET cc_start: 0.8565 (mtm) cc_final: 0.7951 (mtm) REVERT: F 562 CYS cc_start: 0.8791 (m) cc_final: 0.8279 (m) REVERT: F 573 LEU cc_start: 0.9169 (tp) cc_final: 0.8875 (tp) REVERT: F 577 ILE cc_start: 0.8731 (mt) cc_final: 0.8353 (mt) REVERT: F 583 GLU cc_start: 0.8708 (mt-10) cc_final: 0.7780 (mt-10) REVERT: F 584 MET cc_start: 0.8859 (ttp) cc_final: 0.8598 (ttp) REVERT: F 585 ARG cc_start: 0.8660 (ttt90) cc_final: 0.8379 (tpt90) REVERT: F 586 ARG cc_start: 0.8846 (ttp-170) cc_final: 0.8320 (ttp-110) REVERT: F 612 LEU cc_start: 0.8769 (mt) cc_final: 0.8409 (mt) REVERT: F 617 MET cc_start: 0.7121 (mmp) cc_final: 0.6691 (mmp) REVERT: F 619 ASP cc_start: 0.6756 (m-30) cc_final: 0.6531 (m-30) REVERT: F 628 GLU cc_start: 0.8148 (tp30) cc_final: 0.7549 (tp30) REVERT: F 631 ARG cc_start: 0.8860 (ptm-80) cc_final: 0.8371 (ptm160) REVERT: F 633 MET cc_start: 0.8589 (tpp) cc_final: 0.8282 (tpp) REVERT: F 635 MET cc_start: 0.7722 (mtt) cc_final: 0.7206 (mtt) outliers start: 4 outliers final: 0 residues processed: 937 average time/residue: 0.4369 time to fit residues: 600.9895 Evaluate side-chains 846 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 846 time to evaluate : 3.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 259 optimal weight: 20.0000 chunk 176 optimal weight: 10.0000 chunk 4 optimal weight: 20.0000 chunk 231 optimal weight: 0.9990 chunk 128 optimal weight: 7.9990 chunk 265 optimal weight: 2.9990 chunk 215 optimal weight: 0.0970 chunk 0 optimal weight: 10.0000 chunk 158 optimal weight: 4.9990 chunk 279 optimal weight: 9.9990 chunk 78 optimal weight: 1.9990 overall best weight: 2.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 182 ASN A 231 ASN A 456 ASN A 493 HIS ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 602 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 GLN B 595 HIS ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 93 GLN ** D 694 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 187 GLN ** E 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 566 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6697 moved from start: 0.5940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 26229 Z= 0.245 Angle : 0.756 13.240 35345 Z= 0.399 Chirality : 0.046 0.238 4035 Planarity : 0.006 0.107 4565 Dihedral : 6.940 55.258 3563 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 24.14 Ramachandran Plot: Outliers : 0.63 % Allowed : 11.81 % Favored : 87.56 % Rotamer: Outliers : 0.07 % Allowed : 2.78 % Favored : 97.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.35 % 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: -2.53 (0.14), residues: 3175 helix: -0.60 (0.15), residues: 1184 sheet: -2.26 (0.24), residues: 380 loop : -2.40 (0.15), residues: 1611 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP E 597 HIS 0.008 0.001 HIS E 331 PHE 0.053 0.002 PHE D 669 TYR 0.045 0.002 TYR E 401 ARG 0.014 0.001 ARG A 589 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 934 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 932 time to evaluate : 3.122 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 4 GLU cc_start: 0.9004 (mp0) cc_final: 0.8672 (pm20) REVERT: A 8 ARG cc_start: 0.9118 (mtp180) cc_final: 0.8424 (ttp-110) REVERT: A 57 PHE cc_start: 0.8886 (m-10) cc_final: 0.8519 (m-10) REVERT: A 116 ILE cc_start: 0.6473 (mp) cc_final: 0.6071 (tp) REVERT: A 207 ILE cc_start: 0.8418 (mm) cc_final: 0.7939 (tp) REVERT: A 214 ASP cc_start: 0.8154 (t0) cc_final: 0.7898 (t0) REVERT: A 250 LEU cc_start: 0.8307 (mt) cc_final: 0.8048 (mt) REVERT: A 285 GLU cc_start: 0.8049 (pm20) cc_final: 0.7733 (pm20) REVERT: A 300 ASP cc_start: 0.8815 (p0) cc_final: 0.8465 (p0) REVERT: A 302 LYS cc_start: 0.8754 (mttt) cc_final: 0.8358 (mttt) REVERT: A 303 ARG cc_start: 0.8449 (ttm-80) cc_final: 0.7952 (ttm-80) REVERT: A 305 LEU cc_start: 0.9070 (mt) cc_final: 0.8722 (mt) REVERT: A 332 CYS cc_start: 0.7014 (t) cc_final: 0.6377 (t) REVERT: A 347 GLU cc_start: 0.8515 (pt0) cc_final: 0.8014 (pp20) REVERT: A 352 ARG cc_start: 0.7253 (mmt-90) cc_final: 0.6845 (mmm-85) REVERT: A 373 HIS cc_start: 0.7541 (m-70) cc_final: 0.6938 (m-70) REVERT: A 391 ARG cc_start: 0.8517 (mpt180) cc_final: 0.8226 (mpt180) REVERT: A 416 GLN cc_start: 0.8538 (mm-40) cc_final: 0.7829 (mm-40) REVERT: A 417 GLN cc_start: 0.8986 (mt0) cc_final: 0.8412 (mp10) REVERT: A 450 SER cc_start: 0.8105 (p) cc_final: 0.7763 (t) REVERT: A 453 PHE cc_start: 0.8346 (t80) cc_final: 0.8007 (t80) REVERT: A 483 GLU cc_start: 0.8983 (tt0) cc_final: 0.7763 (tt0) REVERT: A 484 MET cc_start: 0.8673 (mtp) cc_final: 0.7641 (mtp) REVERT: A 485 LEU cc_start: 0.8646 (mp) cc_final: 0.7940 (mp) REVERT: A 487 ARG cc_start: 0.8914 (mtt-85) cc_final: 0.8456 (mtt-85) REVERT: A 488 PHE cc_start: 0.8422 (m-10) cc_final: 0.7861 (m-80) REVERT: A 489 VAL cc_start: 0.9318 (m) cc_final: 0.9042 (p) REVERT: A 493 HIS cc_start: 0.8667 (m90) cc_final: 0.8357 (m90) REVERT: A 495 ARG cc_start: 0.8601 (tpm170) cc_final: 0.8188 (tpm170) REVERT: A 528 GLU cc_start: 0.8397 (mp0) cc_final: 0.6597 (tm-30) REVERT: A 539 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7509 (mp0) REVERT: A 548 MET cc_start: 0.7576 (ptt) cc_final: 0.7269 (ptt) REVERT: A 555 LYS cc_start: 0.8903 (tmtt) cc_final: 0.8618 (tptp) REVERT: A 561 ARG cc_start: 0.8769 (ttt180) cc_final: 0.8397 (ttt180) REVERT: A 580 MET cc_start: 0.8358 (ttm) cc_final: 0.7801 (tmm) REVERT: A 581 ILE cc_start: 0.8690 (mt) cc_final: 0.8407 (mt) REVERT: A 583 MET cc_start: 0.7813 (mtt) cc_final: 0.6419 (mtt) REVERT: A 598 GLU cc_start: 0.8802 (pm20) cc_final: 0.8486 (mp0) REVERT: A 608 MET cc_start: 0.8487 (mmm) cc_final: 0.7873 (mmm) REVERT: A 612 PHE cc_start: 0.8940 (m-80) cc_final: 0.8640 (m-80) REVERT: A 618 PHE cc_start: 0.8110 (p90) cc_final: 0.7682 (p90) REVERT: A 680 ARG cc_start: 0.8032 (mmt-90) cc_final: 0.7671 (mmp80) REVERT: B 87 PHE cc_start: 0.7705 (m-80) cc_final: 0.7148 (m-80) REVERT: B 101 CYS cc_start: 0.6526 (m) cc_final: 0.6025 (t) REVERT: B 160 TYR cc_start: 0.7729 (m-10) cc_final: 0.7464 (m-80) REVERT: B 170 GLU cc_start: 0.8289 (pt0) cc_final: 0.8039 (pt0) REVERT: B 171 MET cc_start: 0.8689 (ttp) cc_final: 0.8341 (ttp) REVERT: B 234 GLN cc_start: 0.7151 (mm-40) cc_final: 0.6923 (mm-40) REVERT: B 265 GLN cc_start: 0.8647 (mm-40) cc_final: 0.8054 (mm-40) REVERT: B 274 ILE cc_start: 0.8572 (mt) cc_final: 0.8338 (mp) REVERT: B 281 LYS cc_start: 0.8665 (mttt) cc_final: 0.8098 (mmtp) REVERT: B 284 ILE cc_start: 0.9064 (mt) cc_final: 0.8850 (mt) REVERT: B 285 LEU cc_start: 0.9077 (tp) cc_final: 0.8674 (tp) REVERT: B 286 CYS cc_start: 0.8948 (m) cc_final: 0.8665 (m) REVERT: B 333 ILE cc_start: 0.8596 (tp) cc_final: 0.8386 (tp) REVERT: B 365 MET cc_start: 0.7942 (mpp) cc_final: 0.7350 (mmp) REVERT: B 370 ARG cc_start: 0.8149 (mpt180) cc_final: 0.7599 (mmm-85) REVERT: B 381 MET cc_start: 0.8868 (mtm) cc_final: 0.8654 (mtm) REVERT: B 384 MET cc_start: 0.8977 (ptp) cc_final: 0.8573 (tmm) REVERT: B 386 ARG cc_start: 0.8775 (ttm110) cc_final: 0.8389 (mtm-85) REVERT: B 394 GLU cc_start: 0.8644 (mt-10) cc_final: 0.8350 (mt-10) REVERT: B 397 ARG cc_start: 0.7555 (mtp180) cc_final: 0.7292 (mtp180) REVERT: B 444 SER cc_start: 0.8482 (m) cc_final: 0.8279 (p) REVERT: B 450 PHE cc_start: 0.8531 (m-80) cc_final: 0.8124 (m-80) REVERT: B 452 MET cc_start: 0.7420 (mpp) cc_final: 0.6617 (mpp) REVERT: B 467 HIS cc_start: 0.7965 (t70) cc_final: 0.7611 (t70) REVERT: B 534 PHE cc_start: 0.7916 (m-80) cc_final: 0.7707 (m-80) REVERT: B 536 LYS cc_start: 0.9108 (mttt) cc_final: 0.8467 (ptmt) REVERT: B 540 HIS cc_start: 0.8668 (m90) cc_final: 0.8375 (m-70) REVERT: B 555 THR cc_start: 0.9078 (m) cc_final: 0.8848 (p) REVERT: B 559 GLU cc_start: 0.8481 (mt-10) cc_final: 0.8149 (mt-10) REVERT: B 560 GLU cc_start: 0.7955 (mm-30) cc_final: 0.7538 (mm-30) REVERT: B 585 LEU cc_start: 0.8937 (mt) cc_final: 0.8542 (mt) REVERT: B 586 GLU cc_start: 0.8715 (tp30) cc_final: 0.7911 (tp30) REVERT: B 610 GLU cc_start: 0.7660 (tt0) cc_final: 0.7109 (tm-30) REVERT: B 614 GLU cc_start: 0.8307 (mm-30) cc_final: 0.7298 (mm-30) REVERT: B 617 GLN cc_start: 0.8573 (mt0) cc_final: 0.8036 (mt0) REVERT: C 78 ILE cc_start: 0.8098 (pt) cc_final: 0.7764 (mp) REVERT: C 80 TYR cc_start: 0.7119 (m-80) cc_final: 0.6539 (m-80) REVERT: C 85 ILE cc_start: 0.8819 (mm) cc_final: 0.8342 (mm) REVERT: C 88 PHE cc_start: 0.7874 (m-80) cc_final: 0.7596 (m-80) REVERT: C 90 MET cc_start: 0.8652 (mtm) cc_final: 0.8323 (ptp) REVERT: C 122 MET cc_start: 0.6979 (ppp) cc_final: 0.6754 (ppp) REVERT: C 130 ILE cc_start: 0.8361 (mt) cc_final: 0.7485 (tt) REVERT: C 162 HIS cc_start: 0.6981 (t-90) cc_final: 0.6583 (t-90) REVERT: C 245 TYR cc_start: 0.8264 (t80) cc_final: 0.7879 (t80) REVERT: C 246 ARG cc_start: 0.8446 (mmt180) cc_final: 0.7849 (mmt180) REVERT: C 297 VAL cc_start: 0.9596 (t) cc_final: 0.9276 (t) REVERT: C 299 LEU cc_start: 0.8949 (tp) cc_final: 0.8692 (tp) REVERT: C 301 LYS cc_start: 0.9142 (mttt) cc_final: 0.8510 (mttt) REVERT: C 302 GLU cc_start: 0.8570 (tp30) cc_final: 0.8051 (tp30) REVERT: C 305 ARG cc_start: 0.8593 (mtm-85) cc_final: 0.8307 (mtt-85) REVERT: C 306 LYS cc_start: 0.8198 (mttt) cc_final: 0.7285 (mtpt) REVERT: C 311 GLU cc_start: 0.9060 (pm20) cc_final: 0.8856 (pm20) REVERT: C 312 ARG cc_start: 0.7851 (mtt180) cc_final: 0.7519 (mtt180) REVERT: C 326 ASP cc_start: 0.8287 (m-30) cc_final: 0.7759 (m-30) REVERT: C 328 LYS cc_start: 0.8871 (mttt) cc_final: 0.7861 (mttt) REVERT: C 329 LYS cc_start: 0.8871 (mttt) cc_final: 0.8427 (mttp) REVERT: C 372 GLN cc_start: 0.8687 (mm110) cc_final: 0.8179 (mm-40) REVERT: C 410 GLN cc_start: 0.8562 (mm-40) cc_final: 0.8065 (mp10) REVERT: C 423 CYS cc_start: 0.8153 (m) cc_final: 0.7623 (m) REVERT: C 430 MET cc_start: 0.8337 (mmm) cc_final: 0.7751 (mmm) REVERT: C 443 GLU cc_start: 0.8356 (mt-10) cc_final: 0.8040 (mt-10) REVERT: C 444 GLN cc_start: 0.8232 (mm-40) cc_final: 0.7478 (tp40) REVERT: C 465 LEU cc_start: 0.6628 (tp) cc_final: 0.6369 (tp) REVERT: C 494 ARG cc_start: 0.7722 (mtm180) cc_final: 0.7250 (mtm110) REVERT: C 512 ARG cc_start: 0.8764 (mtt180) cc_final: 0.7857 (ptp-110) REVERT: C 513 LEU cc_start: 0.8725 (tp) cc_final: 0.8394 (mt) REVERT: C 515 HIS cc_start: 0.8103 (t70) cc_final: 0.7642 (t70) REVERT: C 516 HIS cc_start: 0.8454 (t70) cc_final: 0.7793 (t70) REVERT: C 517 LEU cc_start: 0.9193 (mt) cc_final: 0.8689 (mt) REVERT: C 535 MET cc_start: 0.8196 (ppp) cc_final: 0.7902 (tmm) REVERT: C 541 TYR cc_start: 0.8971 (t80) cc_final: 0.8089 (t80) REVERT: C 549 ILE cc_start: 0.8509 (mm) cc_final: 0.7769 (tp) REVERT: C 555 GLU cc_start: 0.8260 (tm-30) cc_final: 0.8048 (tm-30) REVERT: C 563 GLU cc_start: 0.8463 (mt-10) cc_final: 0.8159 (mp0) REVERT: C 584 GLN cc_start: 0.8545 (mp10) cc_final: 0.8231 (mp10) REVERT: C 586 GLU cc_start: 0.8270 (mt-10) cc_final: 0.7916 (mt-10) REVERT: C 610 GLU cc_start: 0.8473 (mm-30) cc_final: 0.8177 (mm-30) REVERT: C 613 LYS cc_start: 0.8869 (pptt) cc_final: 0.8075 (pttp) REVERT: C 616 HIS cc_start: 0.8769 (t70) cc_final: 0.8541 (t70) REVERT: C 617 ARG cc_start: 0.8812 (ttp-170) cc_final: 0.8041 (ptp90) REVERT: C 618 GLU cc_start: 0.8565 (mm-30) cc_final: 0.7951 (mm-30) REVERT: C 621 LYS cc_start: 0.9189 (mtmt) cc_final: 0.8676 (mttm) REVERT: D 65 GLU cc_start: 0.8776 (mt-10) cc_final: 0.8523 (pm20) REVERT: D 66 HIS cc_start: 0.7158 (m90) cc_final: 0.6742 (m-70) REVERT: D 69 LEU cc_start: 0.8445 (tp) cc_final: 0.8202 (tp) REVERT: D 72 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7814 (pt0) REVERT: D 221 ASP cc_start: 0.5656 (t0) cc_final: 0.5389 (t70) REVERT: D 289 GLU cc_start: 0.8227 (mt-10) cc_final: 0.7765 (mp0) REVERT: D 290 GLU cc_start: 0.9123 (pt0) cc_final: 0.8700 (pp20) REVERT: D 292 GLU cc_start: 0.9209 (tt0) cc_final: 0.8988 (tm-30) REVERT: D 303 TYR cc_start: 0.8530 (t80) cc_final: 0.7990 (t80) REVERT: D 308 LYS cc_start: 0.8902 (mmpt) cc_final: 0.8664 (mmmt) REVERT: D 363 LYS cc_start: 0.8010 (mttt) cc_final: 0.7651 (mmtm) REVERT: D 366 GLU cc_start: 0.7937 (tt0) cc_final: 0.6967 (tp30) REVERT: D 399 ILE cc_start: 0.6453 (mt) cc_final: 0.6229 (mt) REVERT: D 405 MET cc_start: 0.8259 (mtp) cc_final: 0.7769 (mtp) REVERT: D 421 MET cc_start: 0.7229 (ptm) cc_final: 0.6863 (ptm) REVERT: D 429 ILE cc_start: 0.9060 (tt) cc_final: 0.8803 (pt) REVERT: D 436 GLN cc_start: 0.8110 (mp10) cc_final: 0.7716 (mp10) REVERT: D 456 LEU cc_start: 0.8539 (mt) cc_final: 0.8272 (mt) REVERT: D 486 ASP cc_start: 0.8710 (t0) cc_final: 0.7813 (m-30) REVERT: D 529 LYS cc_start: 0.7020 (mmtp) cc_final: 0.6451 (pttt) REVERT: D 530 LEU cc_start: 0.8073 (mt) cc_final: 0.7574 (mt) REVERT: D 533 PHE cc_start: 0.7412 (m-10) cc_final: 0.7029 (m-80) REVERT: D 540 LYS cc_start: 0.9081 (tmtt) cc_final: 0.8764 (tmtt) REVERT: D 552 LYS cc_start: 0.9116 (tptp) cc_final: 0.8625 (tppt) REVERT: D 556 ARG cc_start: 0.8762 (tpp-160) cc_final: 0.8205 (tpp-160) REVERT: D 559 ILE cc_start: 0.9136 (mt) cc_final: 0.8559 (mt) REVERT: D 585 GLU cc_start: 0.8740 (mt-10) cc_final: 0.8489 (mt-10) REVERT: D 605 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8416 (tp30) REVERT: D 616 GLN cc_start: 0.8653 (tp40) cc_final: 0.8451 (tp40) REVERT: D 649 GLN cc_start: 0.8896 (mt0) cc_final: 0.8673 (mm-40) REVERT: D 654 PHE cc_start: 0.6780 (t80) cc_final: 0.6326 (t80) REVERT: D 696 MET cc_start: 0.6346 (ppp) cc_final: 0.6115 (ppp) REVERT: E 13 PHE cc_start: 0.8707 (m-80) cc_final: 0.8427 (m-80) REVERT: E 16 PHE cc_start: 0.8597 (t80) cc_final: 0.8291 (t80) REVERT: E 63 GLN cc_start: 0.8163 (tt0) cc_final: 0.7791 (tm-30) REVERT: E 123 GLN cc_start: 0.7742 (tt0) cc_final: 0.7508 (mm-40) REVERT: E 133 GLU cc_start: 0.8030 (mm-30) cc_final: 0.7488 (mm-30) REVERT: E 145 GLN cc_start: 0.7957 (tt0) cc_final: 0.7647 (tt0) REVERT: E 156 LYS cc_start: 0.8729 (mttm) cc_final: 0.8114 (tmtt) REVERT: E 192 GLN cc_start: 0.8356 (pp30) cc_final: 0.7762 (pp30) REVERT: E 198 LEU cc_start: 0.8621 (mt) cc_final: 0.8204 (mt) REVERT: E 206 SER cc_start: 0.8046 (m) cc_final: 0.7821 (p) REVERT: E 275 LEU cc_start: 0.8169 (tt) cc_final: 0.7823 (tt) REVERT: E 319 LYS cc_start: 0.8945 (mttt) cc_final: 0.8513 (mttp) REVERT: E 322 GLU cc_start: 0.8840 (mm-30) cc_final: 0.8499 (mm-30) REVERT: E 323 MET cc_start: 0.8732 (mmm) cc_final: 0.8307 (mmm) REVERT: E 330 TYR cc_start: 0.8109 (p90) cc_final: 0.7420 (p90) REVERT: E 331 HIS cc_start: 0.8492 (m-70) cc_final: 0.8081 (m90) REVERT: E 334 CYS cc_start: 0.9052 (m) cc_final: 0.8733 (m) REVERT: E 337 LEU cc_start: 0.8799 (tp) cc_final: 0.8542 (tp) REVERT: E 348 LYS cc_start: 0.8886 (pttt) cc_final: 0.8446 (mtmm) REVERT: E 352 LEU cc_start: 0.9088 (tp) cc_final: 0.8713 (tp) REVERT: E 356 PHE cc_start: 0.8108 (m-10) cc_final: 0.7690 (m-10) REVERT: E 372 ASP cc_start: 0.7265 (m-30) cc_final: 0.7012 (m-30) REVERT: E 374 ASN cc_start: 0.8959 (t0) cc_final: 0.8197 (t0) REVERT: E 388 PHE cc_start: 0.8026 (t80) cc_final: 0.7686 (t80) REVERT: E 393 GLU cc_start: 0.8681 (mm-30) cc_final: 0.8386 (mm-30) REVERT: E 398 ARG cc_start: 0.7691 (mmt-90) cc_final: 0.7056 (mmp80) REVERT: E 433 MET cc_start: 0.8256 (mtp) cc_final: 0.7953 (mtp) REVERT: E 444 GLU cc_start: 0.8108 (tt0) cc_final: 0.7698 (tt0) REVERT: E 456 ILE cc_start: 0.8538 (tt) cc_final: 0.8243 (tt) REVERT: E 457 HIS cc_start: 0.8515 (t70) cc_final: 0.7985 (t70) REVERT: E 460 MET cc_start: 0.8806 (mtp) cc_final: 0.8268 (mtp) REVERT: E 463 GLN cc_start: 0.7467 (mp-120) cc_final: 0.6729 (mp10) REVERT: E 473 LYS cc_start: 0.8583 (mttm) cc_final: 0.8216 (mmtm) REVERT: E 479 ARG cc_start: 0.7698 (mmt180) cc_final: 0.7326 (mmt-90) REVERT: E 508 PRO cc_start: 0.8440 (Cg_exo) cc_final: 0.7749 (Cg_endo) REVERT: E 510 MET cc_start: 0.8490 (ptm) cc_final: 0.7953 (ptm) REVERT: E 513 PHE cc_start: 0.7663 (m-80) cc_final: 0.7006 (m-80) REVERT: E 517 PHE cc_start: 0.7925 (m-80) cc_final: 0.7716 (m-80) REVERT: E 534 ARG cc_start: 0.8927 (ttt180) cc_final: 0.8363 (ttt180) REVERT: E 535 ILE cc_start: 0.8951 (mt) cc_final: 0.8532 (mm) REVERT: E 539 HIS cc_start: 0.8639 (m170) cc_final: 0.8332 (m170) REVERT: E 550 TYR cc_start: 0.6896 (p90) cc_final: 0.6370 (p90) REVERT: E 557 ARG cc_start: 0.8785 (mtm-85) cc_final: 0.8561 (mmp80) REVERT: E 561 PHE cc_start: 0.8484 (m-80) cc_final: 0.7837 (m-80) REVERT: E 576 PHE cc_start: 0.8521 (t80) cc_final: 0.7551 (t80) REVERT: E 577 ILE cc_start: 0.8627 (mt) cc_final: 0.8352 (mt) REVERT: E 579 GLU cc_start: 0.8762 (mt-10) cc_final: 0.8411 (mt-10) REVERT: E 602 ARG cc_start: 0.8112 (ttm-80) cc_final: 0.7832 (ttm-80) REVERT: E 605 GLU cc_start: 0.9022 (mt-10) cc_final: 0.8623 (mt-10) REVERT: E 614 MET cc_start: 0.8641 (mtt) cc_final: 0.8185 (mtm) REVERT: E 624 GLN cc_start: 0.8073 (mt0) cc_final: 0.7773 (mm-40) REVERT: E 625 PRO cc_start: 0.8864 (Cg_exo) cc_final: 0.7913 (Cg_endo) REVERT: E 629 LYS cc_start: 0.8735 (mttt) cc_final: 0.7972 (mttt) REVERT: E 632 PHE cc_start: 0.8468 (m-10) cc_final: 0.7466 (m-80) REVERT: E 633 ARG cc_start: 0.8840 (mtm-85) cc_final: 0.8551 (mtm110) REVERT: F 17 TYR cc_start: 0.7751 (m-80) cc_final: 0.7521 (m-80) REVERT: F 146 ARG cc_start: 0.8558 (ttm110) cc_final: 0.8123 (ttm110) REVERT: F 232 LYS cc_start: 0.7253 (tttp) cc_final: 0.6753 (tppt) REVERT: F 247 ARG cc_start: 0.8017 (mmm-85) cc_final: 0.7354 (mmp80) REVERT: F 267 VAL cc_start: 0.7889 (m) cc_final: 0.7116 (p) REVERT: F 302 MET cc_start: 0.6812 (mmp) cc_final: 0.6594 (mmm) REVERT: F 330 GLU cc_start: 0.8303 (mt-10) cc_final: 0.7916 (mt-10) REVERT: F 343 HIS cc_start: 0.8324 (m90) cc_final: 0.8020 (m90) REVERT: F 348 LYS cc_start: 0.9018 (mttt) cc_final: 0.8491 (mttm) REVERT: F 374 CYS cc_start: 0.8005 (p) cc_final: 0.7587 (p) REVERT: F 376 MET cc_start: 0.7193 (mpp) cc_final: 0.6776 (mmt) REVERT: F 389 TYR cc_start: 0.8841 (t80) cc_final: 0.8219 (t80) REVERT: F 392 ARG cc_start: 0.8431 (mtm-85) cc_final: 0.8106 (mtm-85) REVERT: F 396 ARG cc_start: 0.7769 (ptm160) cc_final: 0.7217 (ptm160) REVERT: F 398 GLN cc_start: 0.7496 (tt0) cc_final: 0.7054 (pt0) REVERT: F 435 GLN cc_start: 0.7714 (mt0) cc_final: 0.7075 (mp10) REVERT: F 441 ASP cc_start: 0.7696 (t0) cc_final: 0.7418 (t0) REVERT: F 442 GLU cc_start: 0.7976 (mt-10) cc_final: 0.7680 (mt-10) REVERT: F 443 PHE cc_start: 0.8031 (t80) cc_final: 0.7718 (t80) REVERT: F 445 LYS cc_start: 0.8333 (mmtt) cc_final: 0.7942 (mmmm) REVERT: F 454 ILE cc_start: 0.8969 (mm) cc_final: 0.8756 (mm) REVERT: F 456 GLU cc_start: 0.8831 (mt-10) cc_final: 0.8379 (mt-10) REVERT: F 508 LEU cc_start: 0.8946 (mt) cc_final: 0.8729 (mt) REVERT: F 510 ARG cc_start: 0.8459 (mmt180) cc_final: 0.7846 (mmm-85) REVERT: F 515 TRP cc_start: 0.8168 (m100) cc_final: 0.7861 (m100) REVERT: F 523 ARG cc_start: 0.8767 (mpp-170) cc_final: 0.8497 (mpp-170) REVERT: F 528 ARG cc_start: 0.8695 (tmt170) cc_final: 0.7999 (tmm160) REVERT: F 548 GLU cc_start: 0.8290 (pm20) cc_final: 0.8027 (pm20) REVERT: F 554 LEU cc_start: 0.8574 (mt) cc_final: 0.8356 (mt) REVERT: F 561 MET cc_start: 0.8487 (mtm) cc_final: 0.7997 (mtm) REVERT: F 562 CYS cc_start: 0.8702 (m) cc_final: 0.8358 (m) REVERT: F 577 ILE cc_start: 0.8818 (mt) cc_final: 0.8513 (mt) REVERT: F 583 GLU cc_start: 0.8737 (mt-10) cc_final: 0.7824 (mt-10) REVERT: F 584 MET cc_start: 0.8887 (ttp) cc_final: 0.8640 (ttp) REVERT: F 585 ARG cc_start: 0.8705 (ttt90) cc_final: 0.8477 (tpt90) REVERT: F 586 ARG cc_start: 0.8868 (ttp-170) cc_final: 0.8337 (ttp-110) REVERT: F 617 MET cc_start: 0.7083 (mmp) cc_final: 0.6754 (mmp) REVERT: F 619 ASP cc_start: 0.7098 (m-30) cc_final: 0.6813 (m-30) REVERT: F 628 GLU cc_start: 0.8163 (tp30) cc_final: 0.7545 (tp30) REVERT: F 633 MET cc_start: 0.8609 (tpp) cc_final: 0.8345 (tpp) REVERT: F 635 MET cc_start: 0.7881 (mtt) cc_final: 0.7177 (mtt) REVERT: F 637 LYS cc_start: 0.8712 (tttm) cc_final: 0.8377 (tttm) outliers start: 2 outliers final: 1 residues processed: 932 average time/residue: 0.4362 time to fit residues: 597.6042 Evaluate side-chains 871 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 870 time to evaluate : 2.662 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 104 optimal weight: 8.9990 chunk 280 optimal weight: 3.9990 chunk 61 optimal weight: 7.9990 chunk 182 optimal weight: 6.9990 chunk 76 optimal weight: 7.9990 chunk 311 optimal weight: 0.8980 chunk 258 optimal weight: 30.0000 chunk 144 optimal weight: 9.9990 chunk 25 optimal weight: 10.0000 chunk 103 optimal weight: 0.9990 chunk 163 optimal weight: 6.9990 overall best weight: 3.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 546 ASN ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 602 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 GLN ** B 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 595 HIS ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 410 GLN ** C 505 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 93 GLN ** D 649 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 694 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 21 GLN ** E 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 423 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 492 HIS E 502 ASN ** F 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 236 HIS ** F 566 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6834 moved from start: 0.6211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.107 26229 Z= 0.350 Angle : 0.850 10.560 35345 Z= 0.457 Chirality : 0.049 0.237 4035 Planarity : 0.006 0.094 4565 Dihedral : 7.338 59.323 3563 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 31.72 Ramachandran Plot: Outliers : 0.50 % Allowed : 12.98 % Favored : 86.52 % Rotamer: Outliers : 0.04 % Allowed : 2.96 % Favored : 97.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.29 % 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: -2.84 (0.14), residues: 3175 helix: -0.83 (0.14), residues: 1187 sheet: -2.60 (0.23), residues: 411 loop : -2.54 (0.15), residues: 1577 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP F 515 HIS 0.022 0.002 HIS B 406 PHE 0.032 0.002 PHE E 281 TYR 0.045 0.002 TYR E 401 ARG 0.020 0.001 ARG A 185 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 936 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 935 time to evaluate : 3.234 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 4 GLU cc_start: 0.9039 (mp0) cc_final: 0.8838 (pm20) REVERT: A 12 PHE cc_start: 0.8836 (m-10) cc_final: 0.8609 (m-10) REVERT: A 13 LEU cc_start: 0.9336 (mt) cc_final: 0.8941 (tt) REVERT: A 57 PHE cc_start: 0.8865 (m-10) cc_final: 0.8484 (m-10) REVERT: A 114 GLN cc_start: 0.8313 (mp10) cc_final: 0.8082 (mp10) REVERT: A 187 ARG cc_start: 0.8223 (ttt180) cc_final: 0.7667 (ttt180) REVERT: A 207 ILE cc_start: 0.8382 (mm) cc_final: 0.8005 (tp) REVERT: A 250 LEU cc_start: 0.8515 (mt) cc_final: 0.8166 (mt) REVERT: A 273 MET cc_start: 0.9197 (mpp) cc_final: 0.8993 (mpp) REVERT: A 296 TYR cc_start: 0.7509 (t80) cc_final: 0.7261 (t80) REVERT: A 300 ASP cc_start: 0.8832 (p0) cc_final: 0.8524 (p0) REVERT: A 303 ARG cc_start: 0.8557 (ttm-80) cc_final: 0.8198 (mtm110) REVERT: A 305 LEU cc_start: 0.9153 (mt) cc_final: 0.8799 (mt) REVERT: A 332 CYS cc_start: 0.7048 (t) cc_final: 0.6325 (t) REVERT: A 347 GLU cc_start: 0.8564 (pt0) cc_final: 0.8096 (pp20) REVERT: A 354 ILE cc_start: 0.7664 (mm) cc_final: 0.7462 (mm) REVERT: A 357 THR cc_start: 0.8436 (m) cc_final: 0.7905 (p) REVERT: A 373 HIS cc_start: 0.7913 (m-70) cc_final: 0.7102 (m-70) REVERT: A 378 GLU cc_start: 0.6348 (pp20) cc_final: 0.6107 (pp20) REVERT: A 391 ARG cc_start: 0.8293 (mpt180) cc_final: 0.8063 (mpt180) REVERT: A 414 MET cc_start: 0.8874 (ppp) cc_final: 0.8577 (ppp) REVERT: A 416 GLN cc_start: 0.8653 (mm-40) cc_final: 0.8030 (mm-40) REVERT: A 417 GLN cc_start: 0.9009 (mt0) cc_final: 0.8502 (mp10) REVERT: A 450 SER cc_start: 0.8286 (p) cc_final: 0.7915 (t) REVERT: A 453 PHE cc_start: 0.8350 (t80) cc_final: 0.7962 (t80) REVERT: A 484 MET cc_start: 0.8644 (mtp) cc_final: 0.7580 (mtp) REVERT: A 485 LEU cc_start: 0.8568 (mp) cc_final: 0.7693 (mp) REVERT: A 488 PHE cc_start: 0.8438 (m-10) cc_final: 0.7869 (m-80) REVERT: A 495 ARG cc_start: 0.8697 (tpm170) cc_final: 0.8286 (tpm170) REVERT: A 539 GLU cc_start: 0.8158 (mt-10) cc_final: 0.7644 (mp0) REVERT: A 548 MET cc_start: 0.7676 (ptt) cc_final: 0.7362 (ptt) REVERT: A 555 LYS cc_start: 0.8935 (tmtt) cc_final: 0.8726 (tptp) REVERT: A 561 ARG cc_start: 0.8714 (ttt180) cc_final: 0.8042 (ttt180) REVERT: A 575 ARG cc_start: 0.8661 (ttp80) cc_final: 0.8362 (tmm-80) REVERT: A 576 HIS cc_start: 0.9133 (m90) cc_final: 0.8687 (m90) REVERT: A 580 MET cc_start: 0.8817 (ttm) cc_final: 0.8381 (tmm) REVERT: A 581 ILE cc_start: 0.9177 (mt) cc_final: 0.8504 (mt) REVERT: A 582 ARG cc_start: 0.8058 (mpt-90) cc_final: 0.7522 (ptp-110) REVERT: A 583 MET cc_start: 0.7986 (mtt) cc_final: 0.6945 (mtt) REVERT: A 598 GLU cc_start: 0.8817 (pm20) cc_final: 0.8483 (mp0) REVERT: A 608 MET cc_start: 0.8721 (mmm) cc_final: 0.8024 (mmm) REVERT: A 609 LEU cc_start: 0.9185 (mp) cc_final: 0.8981 (mp) REVERT: A 612 PHE cc_start: 0.8938 (m-80) cc_final: 0.8580 (m-80) REVERT: A 616 GLN cc_start: 0.8001 (tt0) cc_final: 0.7491 (tt0) REVERT: A 618 PHE cc_start: 0.8318 (p90) cc_final: 0.7908 (p90) REVERT: A 680 ARG cc_start: 0.7993 (mmt-90) cc_final: 0.7629 (mmp80) REVERT: B 39 GLU cc_start: 0.6296 (mt-10) cc_final: 0.5903 (mt-10) REVERT: B 43 PHE cc_start: 0.7489 (t80) cc_final: 0.7030 (t80) REVERT: B 87 PHE cc_start: 0.7845 (m-80) cc_final: 0.7323 (m-80) REVERT: B 100 LYS cc_start: 0.7957 (mmtt) cc_final: 0.7379 (mmtt) REVERT: B 101 CYS cc_start: 0.6959 (m) cc_final: 0.6739 (t) REVERT: B 160 TYR cc_start: 0.7801 (m-10) cc_final: 0.7552 (m-80) REVERT: B 171 MET cc_start: 0.8757 (ttp) cc_final: 0.8349 (tpp) REVERT: B 185 ASP cc_start: 0.7972 (m-30) cc_final: 0.7736 (m-30) REVERT: B 230 CYS cc_start: 0.7408 (m) cc_final: 0.6421 (t) REVERT: B 265 GLN cc_start: 0.8693 (mm-40) cc_final: 0.8062 (mm-40) REVERT: B 284 ILE cc_start: 0.9143 (mt) cc_final: 0.8938 (mt) REVERT: B 285 LEU cc_start: 0.9166 (tp) cc_final: 0.8827 (tp) REVERT: B 286 CYS cc_start: 0.9049 (m) cc_final: 0.8796 (m) REVERT: B 333 ILE cc_start: 0.8689 (tp) cc_final: 0.8465 (tp) REVERT: B 365 MET cc_start: 0.8094 (mpp) cc_final: 0.7728 (mmp) REVERT: B 369 ASP cc_start: 0.8690 (t70) cc_final: 0.8464 (t0) REVERT: B 376 ASP cc_start: 0.7467 (t0) cc_final: 0.7146 (t0) REVERT: B 377 GLU cc_start: 0.7971 (mt-10) cc_final: 0.6990 (mt-10) REVERT: B 380 LYS cc_start: 0.8745 (tttm) cc_final: 0.8416 (tttm) REVERT: B 381 MET cc_start: 0.8981 (mtm) cc_final: 0.8704 (mtm) REVERT: B 384 MET cc_start: 0.9004 (ptp) cc_final: 0.8747 (ppp) REVERT: B 386 ARG cc_start: 0.8772 (ttm110) cc_final: 0.8378 (mtm-85) REVERT: B 394 GLU cc_start: 0.8462 (mt-10) cc_final: 0.8179 (mt-10) REVERT: B 397 ARG cc_start: 0.7520 (mtp180) cc_final: 0.7125 (mtp180) REVERT: B 444 SER cc_start: 0.8600 (m) cc_final: 0.8303 (p) REVERT: B 445 ARG cc_start: 0.8104 (mmm160) cc_final: 0.7782 (mmm160) REVERT: B 450 PHE cc_start: 0.8599 (m-80) cc_final: 0.8150 (m-80) REVERT: B 452 MET cc_start: 0.7368 (mpp) cc_final: 0.6651 (mpp) REVERT: B 534 PHE cc_start: 0.8111 (m-80) cc_final: 0.7782 (m-80) REVERT: B 536 LYS cc_start: 0.9125 (mttt) cc_final: 0.8512 (ptmt) REVERT: B 540 HIS cc_start: 0.8805 (m90) cc_final: 0.8461 (m-70) REVERT: B 555 THR cc_start: 0.9118 (m) cc_final: 0.8905 (p) REVERT: B 559 GLU cc_start: 0.8677 (mt-10) cc_final: 0.8397 (mt-10) REVERT: B 563 ARG cc_start: 0.8576 (ptt90) cc_final: 0.8286 (ppt90) REVERT: B 585 LEU cc_start: 0.8972 (mt) cc_final: 0.8648 (mt) REVERT: B 586 GLU cc_start: 0.8669 (tp30) cc_final: 0.7899 (tp30) REVERT: B 590 ARG cc_start: 0.8760 (mmm-85) cc_final: 0.8441 (mmm-85) REVERT: B 610 GLU cc_start: 0.7721 (tt0) cc_final: 0.7166 (tm-30) REVERT: B 614 GLU cc_start: 0.8341 (mm-30) cc_final: 0.7314 (mm-30) REVERT: C 78 ILE cc_start: 0.8362 (pt) cc_final: 0.8068 (mp) REVERT: C 80 TYR cc_start: 0.7184 (m-80) cc_final: 0.6619 (m-80) REVERT: C 85 ILE cc_start: 0.8921 (mm) cc_final: 0.8469 (mm) REVERT: C 88 PHE cc_start: 0.7989 (m-80) cc_final: 0.7632 (m-80) REVERT: C 90 MET cc_start: 0.8709 (mtm) cc_final: 0.8432 (ptp) REVERT: C 130 ILE cc_start: 0.8400 (mt) cc_final: 0.7567 (mp) REVERT: C 134 ILE cc_start: 0.8194 (pt) cc_final: 0.7714 (mm) REVERT: C 152 GLU cc_start: 0.8194 (mp0) cc_final: 0.7534 (tp30) REVERT: C 162 HIS cc_start: 0.7260 (t-90) cc_final: 0.6887 (t-90) REVERT: C 202 MET cc_start: 0.7732 (mmm) cc_final: 0.7525 (mmm) REVERT: C 245 TYR cc_start: 0.8335 (t80) cc_final: 0.7974 (t80) REVERT: C 246 ARG cc_start: 0.8491 (mmt180) cc_final: 0.7945 (mmt180) REVERT: C 268 ASP cc_start: 0.7987 (m-30) cc_final: 0.7767 (m-30) REVERT: C 299 LEU cc_start: 0.8974 (tp) cc_final: 0.8770 (tp) REVERT: C 302 GLU cc_start: 0.8614 (tp30) cc_final: 0.8174 (tp30) REVERT: C 306 LYS cc_start: 0.8186 (mttt) cc_final: 0.7733 (mtpt) REVERT: C 317 LEU cc_start: 0.8467 (mt) cc_final: 0.8239 (mt) REVERT: C 322 TYR cc_start: 0.7327 (t80) cc_final: 0.6298 (t80) REVERT: C 326 ASP cc_start: 0.8256 (m-30) cc_final: 0.7740 (m-30) REVERT: C 328 LYS cc_start: 0.9002 (mttt) cc_final: 0.8014 (mttt) REVERT: C 329 LYS cc_start: 0.8914 (mttt) cc_final: 0.8573 (mttp) REVERT: C 372 GLN cc_start: 0.8848 (mm110) cc_final: 0.8381 (mm-40) REVERT: C 410 GLN cc_start: 0.8612 (mm110) cc_final: 0.8220 (mt0) REVERT: C 423 CYS cc_start: 0.8425 (m) cc_final: 0.8071 (m) REVERT: C 425 ASP cc_start: 0.7737 (t0) cc_final: 0.7374 (t0) REVERT: C 426 GLU cc_start: 0.7702 (mt-10) cc_final: 0.7031 (mt-10) REVERT: C 430 MET cc_start: 0.8304 (mmm) cc_final: 0.7943 (mmm) REVERT: C 443 GLU cc_start: 0.8411 (mt-10) cc_final: 0.8169 (mt-10) REVERT: C 444 GLN cc_start: 0.8234 (mm-40) cc_final: 0.7483 (tp40) REVERT: C 511 ARG cc_start: 0.8541 (ttt180) cc_final: 0.8149 (ttp80) REVERT: C 512 ARG cc_start: 0.8816 (mtt180) cc_final: 0.7879 (ptp-110) REVERT: C 513 LEU cc_start: 0.8800 (tp) cc_final: 0.8435 (mt) REVERT: C 516 HIS cc_start: 0.8710 (t70) cc_final: 0.8192 (t70) REVERT: C 517 LEU cc_start: 0.9224 (mt) cc_final: 0.8657 (mt) REVERT: C 535 MET cc_start: 0.8111 (ppp) cc_final: 0.7843 (tmm) REVERT: C 541 TYR cc_start: 0.9022 (t80) cc_final: 0.8080 (t80) REVERT: C 549 ILE cc_start: 0.8427 (mm) cc_final: 0.7614 (tp) REVERT: C 569 ARG cc_start: 0.8011 (tpt90) cc_final: 0.7763 (tpt170) REVERT: C 584 GLN cc_start: 0.8554 (mp10) cc_final: 0.8281 (mp10) REVERT: C 586 GLU cc_start: 0.8271 (mt-10) cc_final: 0.7881 (mt-10) REVERT: C 610 GLU cc_start: 0.8559 (mm-30) cc_final: 0.7780 (tp30) REVERT: C 614 ARG cc_start: 0.8805 (ttp-170) cc_final: 0.8561 (tmm-80) REVERT: C 617 ARG cc_start: 0.8819 (ttp-170) cc_final: 0.8035 (ttp-110) REVERT: C 618 GLU cc_start: 0.8643 (mm-30) cc_final: 0.8026 (mm-30) REVERT: D 65 GLU cc_start: 0.8887 (mt-10) cc_final: 0.8640 (pm20) REVERT: D 66 HIS cc_start: 0.7302 (m90) cc_final: 0.6981 (m-70) REVERT: D 69 LEU cc_start: 0.8360 (tp) cc_final: 0.8108 (tp) REVERT: D 72 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7819 (pt0) REVERT: D 289 GLU cc_start: 0.8212 (mt-10) cc_final: 0.7667 (mp0) REVERT: D 291 GLU cc_start: 0.9001 (mt-10) cc_final: 0.8491 (mm-30) REVERT: D 292 GLU cc_start: 0.9250 (tt0) cc_final: 0.8946 (tm-30) REVERT: D 303 TYR cc_start: 0.8583 (t80) cc_final: 0.8083 (t80) REVERT: D 308 LYS cc_start: 0.8919 (mmpt) cc_final: 0.8689 (mmmt) REVERT: D 351 LEU cc_start: 0.8051 (mt) cc_final: 0.7820 (mt) REVERT: D 363 LYS cc_start: 0.8042 (mttt) cc_final: 0.7691 (mmtm) REVERT: D 366 GLU cc_start: 0.7855 (tt0) cc_final: 0.6931 (tp30) REVERT: D 392 ASP cc_start: 0.7717 (t0) cc_final: 0.7489 (t0) REVERT: D 405 MET cc_start: 0.8295 (mtp) cc_final: 0.7736 (mtp) REVERT: D 419 ASP cc_start: 0.8606 (p0) cc_final: 0.8107 (p0) REVERT: D 421 MET cc_start: 0.7596 (ptm) cc_final: 0.5181 (ptm) REVERT: D 429 ILE cc_start: 0.9003 (tt) cc_final: 0.8622 (pt) REVERT: D 430 HIS cc_start: 0.8147 (t70) cc_final: 0.7771 (t70) REVERT: D 436 GLN cc_start: 0.8228 (mp10) cc_final: 0.7922 (mp10) REVERT: D 456 LEU cc_start: 0.8603 (mt) cc_final: 0.8391 (mt) REVERT: D 484 ARG cc_start: 0.5944 (mpt-90) cc_final: 0.5419 (mpt-90) REVERT: D 485 PHE cc_start: 0.6857 (m-10) cc_final: 0.6632 (m-80) REVERT: D 529 LYS cc_start: 0.7082 (mmtp) cc_final: 0.6841 (mtmt) REVERT: D 530 LEU cc_start: 0.8124 (mt) cc_final: 0.7821 (mt) REVERT: D 531 LYS cc_start: 0.8244 (mtpt) cc_final: 0.7839 (mttm) REVERT: D 533 PHE cc_start: 0.7597 (m-10) cc_final: 0.7234 (m-80) REVERT: D 540 LYS cc_start: 0.9129 (tmtt) cc_final: 0.8792 (tmtt) REVERT: D 551 GLU cc_start: 0.8967 (mt-10) cc_final: 0.8687 (mt-10) REVERT: D 552 LYS cc_start: 0.9173 (tptp) cc_final: 0.8613 (tppt) REVERT: D 556 ARG cc_start: 0.8715 (tpp-160) cc_final: 0.8168 (tpp-160) REVERT: D 559 ILE cc_start: 0.9064 (mt) cc_final: 0.8549 (mt) REVERT: D 585 GLU cc_start: 0.8739 (mt-10) cc_final: 0.8528 (mt-10) REVERT: D 654 PHE cc_start: 0.7062 (t80) cc_final: 0.6557 (t80) REVERT: E 13 PHE cc_start: 0.8742 (m-80) cc_final: 0.8390 (m-80) REVERT: E 16 PHE cc_start: 0.8493 (t80) cc_final: 0.8117 (t80) REVERT: E 63 GLN cc_start: 0.8302 (tt0) cc_final: 0.7542 (tm-30) REVERT: E 70 TYR cc_start: 0.7966 (t80) cc_final: 0.7702 (t80) REVERT: E 72 TYR cc_start: 0.8119 (m-80) cc_final: 0.7313 (m-80) REVERT: E 123 GLN cc_start: 0.7831 (tt0) cc_final: 0.7598 (mm-40) REVERT: E 133 GLU cc_start: 0.8454 (mm-30) cc_final: 0.8208 (mm-30) REVERT: E 145 GLN cc_start: 0.8395 (tt0) cc_final: 0.8009 (tt0) REVERT: E 156 LYS cc_start: 0.8598 (mttm) cc_final: 0.8066 (tmtt) REVERT: E 182 ARG cc_start: 0.8536 (mtm110) cc_final: 0.8222 (mtm110) REVERT: E 185 ASP cc_start: 0.8491 (t70) cc_final: 0.7888 (t70) REVERT: E 186 PHE cc_start: 0.8048 (p90) cc_final: 0.7650 (p90) REVERT: E 187 GLN cc_start: 0.7895 (tt0) cc_final: 0.7249 (tt0) REVERT: E 192 GLN cc_start: 0.8295 (pp30) cc_final: 0.7907 (pp30) REVERT: E 198 LEU cc_start: 0.8520 (mt) cc_final: 0.8168 (mt) REVERT: E 318 GLU cc_start: 0.8813 (mt-10) cc_final: 0.8084 (mm-30) REVERT: E 322 GLU cc_start: 0.8859 (mm-30) cc_final: 0.8484 (mm-30) REVERT: E 323 MET cc_start: 0.8792 (mmm) cc_final: 0.8387 (mmm) REVERT: E 328 ASN cc_start: 0.8571 (t0) cc_final: 0.8359 (t0) REVERT: E 330 TYR cc_start: 0.8207 (p90) cc_final: 0.7548 (p90) REVERT: E 332 ASN cc_start: 0.8795 (m110) cc_final: 0.8197 (m110) REVERT: E 334 CYS cc_start: 0.9049 (m) cc_final: 0.8753 (m) REVERT: E 338 PHE cc_start: 0.8708 (m-10) cc_final: 0.8424 (m-10) REVERT: E 341 ILE cc_start: 0.8509 (tt) cc_final: 0.8156 (tt) REVERT: E 348 LYS cc_start: 0.8906 (pttt) cc_final: 0.8441 (mtmm) REVERT: E 352 LEU cc_start: 0.9102 (tp) cc_final: 0.8750 (tp) REVERT: E 356 PHE cc_start: 0.8155 (m-10) cc_final: 0.7789 (m-10) REVERT: E 372 ASP cc_start: 0.7379 (m-30) cc_final: 0.7076 (m-30) REVERT: E 374 ASN cc_start: 0.9033 (t0) cc_final: 0.8208 (t0) REVERT: E 376 CYS cc_start: 0.8792 (p) cc_final: 0.6501 (p) REVERT: E 393 GLU cc_start: 0.8715 (mm-30) cc_final: 0.8489 (mm-30) REVERT: E 398 ARG cc_start: 0.7961 (mmt-90) cc_final: 0.7309 (mmp80) REVERT: E 433 MET cc_start: 0.8394 (mtp) cc_final: 0.8061 (mtp) REVERT: E 444 GLU cc_start: 0.7938 (tt0) cc_final: 0.7137 (tt0) REVERT: E 448 MET cc_start: 0.7719 (ptm) cc_final: 0.6438 (ptm) REVERT: E 453 GLN cc_start: 0.7974 (tp-100) cc_final: 0.7380 (tp-100) REVERT: E 456 ILE cc_start: 0.8460 (tt) cc_final: 0.8112 (tt) REVERT: E 457 HIS cc_start: 0.8591 (t70) cc_final: 0.8087 (t70) REVERT: E 460 MET cc_start: 0.8759 (mtp) cc_final: 0.8390 (mtp) REVERT: E 463 GLN cc_start: 0.7529 (mp-120) cc_final: 0.6793 (mp10) REVERT: E 473 LYS cc_start: 0.8624 (mttm) cc_final: 0.8275 (mmtm) REVERT: E 479 ARG cc_start: 0.7695 (mmt180) cc_final: 0.7450 (mmt-90) REVERT: E 508 PRO cc_start: 0.8576 (Cg_exo) cc_final: 0.7973 (Cg_endo) REVERT: E 510 MET cc_start: 0.8503 (ptm) cc_final: 0.7963 (ptm) REVERT: E 513 PHE cc_start: 0.7751 (m-80) cc_final: 0.6812 (m-80) REVERT: E 516 PHE cc_start: 0.7690 (m-80) cc_final: 0.7226 (m-80) REVERT: E 517 PHE cc_start: 0.7944 (m-80) cc_final: 0.7716 (m-80) REVERT: E 533 ARG cc_start: 0.8660 (ttp-170) cc_final: 0.8301 (mtm-85) REVERT: E 535 ILE cc_start: 0.9062 (mt) cc_final: 0.8675 (mm) REVERT: E 539 HIS cc_start: 0.8651 (m170) cc_final: 0.8328 (m170) REVERT: E 550 TYR cc_start: 0.6936 (p90) cc_final: 0.6734 (p90) REVERT: E 561 PHE cc_start: 0.8482 (m-80) cc_final: 0.7822 (m-80) REVERT: E 576 PHE cc_start: 0.8691 (t80) cc_final: 0.7744 (t80) REVERT: E 577 ILE cc_start: 0.8667 (mt) cc_final: 0.8347 (mt) REVERT: E 579 GLU cc_start: 0.8831 (mt-10) cc_final: 0.8505 (mt-10) REVERT: E 602 ARG cc_start: 0.8249 (ttm-80) cc_final: 0.7826 (ttm-80) REVERT: E 605 GLU cc_start: 0.9043 (mt-10) cc_final: 0.8654 (mt-10) REVERT: E 614 MET cc_start: 0.8692 (mtt) cc_final: 0.8308 (mtm) REVERT: E 624 GLN cc_start: 0.8178 (mt0) cc_final: 0.7576 (mt0) REVERT: E 625 PRO cc_start: 0.9035 (Cg_exo) cc_final: 0.7887 (Cg_endo) REVERT: E 629 LYS cc_start: 0.8824 (mttt) cc_final: 0.8015 (mttt) REVERT: E 632 PHE cc_start: 0.8656 (m-10) cc_final: 0.7726 (m-80) REVERT: E 633 ARG cc_start: 0.8912 (mtm-85) cc_final: 0.8522 (mtm110) REVERT: F 127 MET cc_start: 0.6347 (mtp) cc_final: 0.6040 (ptp) REVERT: F 146 ARG cc_start: 0.8558 (ttm110) cc_final: 0.8058 (ttm110) REVERT: F 151 ASP cc_start: 0.7758 (t70) cc_final: 0.6679 (t0) REVERT: F 162 ILE cc_start: 0.7932 (mm) cc_final: 0.7704 (mm) REVERT: F 233 MET cc_start: 0.7723 (tpt) cc_final: 0.7435 (tpt) REVERT: F 247 ARG cc_start: 0.7987 (mmm-85) cc_final: 0.6844 (mmp80) REVERT: F 293 TYR cc_start: 0.6455 (m-10) cc_final: 0.5779 (m-10) REVERT: F 300 VAL cc_start: 0.8299 (t) cc_final: 0.7785 (p) REVERT: F 302 MET cc_start: 0.7174 (mmp) cc_final: 0.6914 (mmm) REVERT: F 330 GLU cc_start: 0.8344 (mt-10) cc_final: 0.7918 (mt-10) REVERT: F 343 HIS cc_start: 0.8397 (m90) cc_final: 0.7916 (m90) REVERT: F 345 ASP cc_start: 0.9017 (p0) cc_final: 0.8749 (p0) REVERT: F 347 LYS cc_start: 0.9236 (mtpp) cc_final: 0.8898 (mtpp) REVERT: F 348 LYS cc_start: 0.9106 (mttt) cc_final: 0.8649 (mttt) REVERT: F 385 GLN cc_start: 0.8208 (tp-100) cc_final: 0.7947 (tp-100) REVERT: F 389 TYR cc_start: 0.8790 (t80) cc_final: 0.8463 (t80) REVERT: F 391 ASP cc_start: 0.8922 (t70) cc_final: 0.8598 (t0) REVERT: F 392 ARG cc_start: 0.8646 (mtm-85) cc_final: 0.8166 (mtm-85) REVERT: F 441 ASP cc_start: 0.7727 (t0) cc_final: 0.7412 (t0) REVERT: F 442 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7735 (mt-10) REVERT: F 443 PHE cc_start: 0.8241 (t80) cc_final: 0.6633 (t80) REVERT: F 445 LYS cc_start: 0.8329 (mmtt) cc_final: 0.7912 (mmmm) REVERT: F 446 MET cc_start: 0.8321 (mtt) cc_final: 0.7752 (mtt) REVERT: F 454 ILE cc_start: 0.8987 (mm) cc_final: 0.8777 (mm) REVERT: F 456 GLU cc_start: 0.8828 (mt-10) cc_final: 0.8478 (mt-10) REVERT: F 460 GLN cc_start: 0.7988 (mm110) cc_final: 0.7680 (tp-100) REVERT: F 508 LEU cc_start: 0.8936 (mt) cc_final: 0.8689 (mt) REVERT: F 510 ARG cc_start: 0.8553 (mmt180) cc_final: 0.8008 (mmm-85) REVERT: F 511 PHE cc_start: 0.7825 (m-80) cc_final: 0.7213 (m-80) REVERT: F 515 TRP cc_start: 0.8094 (m100) cc_final: 0.7782 (m100) REVERT: F 528 ARG cc_start: 0.8727 (tmt170) cc_final: 0.7919 (tmm160) REVERT: F 547 PHE cc_start: 0.7562 (m-80) cc_final: 0.7280 (m-80) REVERT: F 548 GLU cc_start: 0.8417 (pm20) cc_final: 0.8144 (pm20) REVERT: F 554 LEU cc_start: 0.8633 (mt) cc_final: 0.8347 (mt) REVERT: F 561 MET cc_start: 0.8646 (mtm) cc_final: 0.8180 (mtm) REVERT: F 562 CYS cc_start: 0.8791 (m) cc_final: 0.8451 (m) REVERT: F 573 LEU cc_start: 0.9281 (tp) cc_final: 0.9062 (tp) REVERT: F 577 ILE cc_start: 0.8842 (mt) cc_final: 0.8494 (mt) REVERT: F 583 GLU cc_start: 0.8774 (mt-10) cc_final: 0.7891 (mt-10) REVERT: F 584 MET cc_start: 0.8908 (ttp) cc_final: 0.8677 (ttp) REVERT: F 586 ARG cc_start: 0.8932 (ttp-170) cc_final: 0.8275 (mtm110) REVERT: F 587 GLU cc_start: 0.8576 (mm-30) cc_final: 0.8275 (mm-30) REVERT: F 606 LEU cc_start: 0.8761 (mt) cc_final: 0.8278 (tp) REVERT: F 617 MET cc_start: 0.7546 (mmp) cc_final: 0.7165 (mmp) REVERT: F 619 ASP cc_start: 0.7319 (m-30) cc_final: 0.7082 (m-30) REVERT: F 633 MET cc_start: 0.8688 (tpp) cc_final: 0.8393 (tpp) REVERT: F 635 MET cc_start: 0.7932 (mtt) cc_final: 0.7257 (mtt) REVERT: F 637 LYS cc_start: 0.8874 (tttm) cc_final: 0.8650 (tttm) REVERT: F 638 ASP cc_start: 0.8045 (t0) cc_final: 0.7797 (t0) outliers start: 1 outliers final: 0 residues processed: 936 average time/residue: 0.4287 time to fit residues: 592.1452 Evaluate side-chains 868 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 868 time to evaluate : 3.144 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 300 optimal weight: 7.9990 chunk 35 optimal weight: 9.9990 chunk 177 optimal weight: 5.9990 chunk 227 optimal weight: 3.9990 chunk 176 optimal weight: 2.9990 chunk 262 optimal weight: 0.4980 chunk 173 optimal weight: 0.7980 chunk 310 optimal weight: 6.9990 chunk 194 optimal weight: 0.8980 chunk 189 optimal weight: 10.0000 chunk 143 optimal weight: 0.9990 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 602 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 683 ASN B 435 ASN ** B 439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 595 HIS ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 156 GLN ** D 694 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 21 GLN ** E 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 566 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6700 moved from start: 0.6677 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 26229 Z= 0.210 Angle : 0.750 10.931 35345 Z= 0.390 Chirality : 0.046 0.231 4035 Planarity : 0.006 0.109 4565 Dihedral : 6.797 51.074 3563 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 22.80 Ramachandran Plot: Outliers : 0.44 % Allowed : 10.83 % Favored : 88.72 % Rotamer: Outliers : 0.04 % Allowed : 1.65 % Favored : 98.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.26 % 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: -2.44 (0.15), residues: 3175 helix: -0.39 (0.15), residues: 1203 sheet: -2.38 (0.23), residues: 412 loop : -2.43 (0.15), residues: 1560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 379 HIS 0.013 0.001 HIS C 271 PHE 0.031 0.002 PHE F 511 TYR 0.035 0.002 TYR E 401 ARG 0.013 0.001 ARG A 185 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 930 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 929 time to evaluate : 2.766 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 4 GLU cc_start: 0.9024 (mp0) cc_final: 0.8712 (pm20) REVERT: A 8 ARG cc_start: 0.9106 (mtp180) cc_final: 0.8432 (ttp-110) REVERT: A 57 PHE cc_start: 0.8829 (m-10) cc_final: 0.8541 (m-10) REVERT: A 187 ARG cc_start: 0.8115 (ttt180) cc_final: 0.7549 (ttt180) REVERT: A 207 ILE cc_start: 0.8442 (mm) cc_final: 0.8038 (tp) REVERT: A 250 LEU cc_start: 0.8327 (mt) cc_final: 0.7909 (mt) REVERT: A 273 MET cc_start: 0.9165 (mpp) cc_final: 0.8946 (mpp) REVERT: A 296 TYR cc_start: 0.7236 (t80) cc_final: 0.7023 (t80) REVERT: A 303 ARG cc_start: 0.8350 (ttm-80) cc_final: 0.8077 (ttm-80) REVERT: A 305 LEU cc_start: 0.9063 (mt) cc_final: 0.8697 (mt) REVERT: A 332 CYS cc_start: 0.6932 (t) cc_final: 0.6179 (t) REVERT: A 347 GLU cc_start: 0.8516 (pt0) cc_final: 0.7934 (pp20) REVERT: A 369 TYR cc_start: 0.7757 (p90) cc_final: 0.7277 (p90) REVERT: A 373 HIS cc_start: 0.7498 (m-70) cc_final: 0.6740 (m-70) REVERT: A 382 GLU cc_start: 0.7836 (mp0) cc_final: 0.7397 (mp0) REVERT: A 391 ARG cc_start: 0.8368 (mpt180) cc_final: 0.8065 (mpt180) REVERT: A 407 ARG cc_start: 0.8434 (mtt-85) cc_final: 0.8218 (mtt-85) REVERT: A 414 MET cc_start: 0.8780 (ppp) cc_final: 0.8489 (ppp) REVERT: A 416 GLN cc_start: 0.8487 (mm-40) cc_final: 0.7858 (mm-40) REVERT: A 417 GLN cc_start: 0.8905 (mt0) cc_final: 0.8386 (mp10) REVERT: A 450 SER cc_start: 0.8158 (p) cc_final: 0.7784 (t) REVERT: A 453 PHE cc_start: 0.8266 (t80) cc_final: 0.7913 (t80) REVERT: A 483 GLU cc_start: 0.8856 (tt0) cc_final: 0.7655 (tt0) REVERT: A 484 MET cc_start: 0.8589 (mtp) cc_final: 0.7409 (mtp) REVERT: A 485 LEU cc_start: 0.8544 (mp) cc_final: 0.7693 (mp) REVERT: A 487 ARG cc_start: 0.8801 (mtt-85) cc_final: 0.8360 (mtt-85) REVERT: A 488 PHE cc_start: 0.8355 (m-10) cc_final: 0.7714 (m-80) REVERT: A 495 ARG cc_start: 0.8637 (tpm170) cc_final: 0.8226 (tpm170) REVERT: A 498 PRO cc_start: 0.7928 (Cg_exo) cc_final: 0.7671 (Cg_endo) REVERT: A 539 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7592 (mp0) REVERT: A 548 MET cc_start: 0.7696 (ptt) cc_final: 0.7343 (ptt) REVERT: A 555 LYS cc_start: 0.8843 (tmtt) cc_final: 0.8420 (ttpp) REVERT: A 561 ARG cc_start: 0.8645 (ttt180) cc_final: 0.8299 (ttt180) REVERT: A 576 HIS cc_start: 0.9117 (m90) cc_final: 0.8912 (m90) REVERT: A 580 MET cc_start: 0.8732 (ttm) cc_final: 0.8220 (tmm) REVERT: A 581 ILE cc_start: 0.9088 (mt) cc_final: 0.8399 (mt) REVERT: A 583 MET cc_start: 0.7889 (mtt) cc_final: 0.6633 (mtt) REVERT: A 598 GLU cc_start: 0.8732 (pm20) cc_final: 0.8435 (mp0) REVERT: A 603 MET cc_start: 0.7878 (ptp) cc_final: 0.7649 (ptp) REVERT: A 608 MET cc_start: 0.8639 (mmm) cc_final: 0.7887 (mmm) REVERT: A 609 LEU cc_start: 0.9127 (mp) cc_final: 0.8890 (mt) REVERT: A 612 PHE cc_start: 0.8931 (m-80) cc_final: 0.8540 (m-80) REVERT: A 616 GLN cc_start: 0.8135 (tt0) cc_final: 0.6939 (tt0) REVERT: A 618 PHE cc_start: 0.8104 (p90) cc_final: 0.7776 (p90) REVERT: A 624 MET cc_start: 0.8144 (mmp) cc_final: 0.7669 (mmp) REVERT: A 680 ARG cc_start: 0.7911 (mmt-90) cc_final: 0.7561 (mmp80) REVERT: B 43 PHE cc_start: 0.7431 (t80) cc_final: 0.7078 (t80) REVERT: B 87 PHE cc_start: 0.7732 (m-80) cc_final: 0.7234 (m-80) REVERT: B 160 TYR cc_start: 0.7536 (m-10) cc_final: 0.7294 (m-80) REVERT: B 170 GLU cc_start: 0.8393 (pt0) cc_final: 0.8178 (pt0) REVERT: B 171 MET cc_start: 0.8751 (ttp) cc_final: 0.8422 (ttp) REVERT: B 185 ASP cc_start: 0.7962 (m-30) cc_final: 0.7555 (p0) REVERT: B 228 ILE cc_start: 0.8950 (tt) cc_final: 0.8655 (pt) REVERT: B 230 CYS cc_start: 0.7803 (m) cc_final: 0.6198 (t) REVERT: B 234 GLN cc_start: 0.7375 (mm-40) cc_final: 0.7105 (tp-100) REVERT: B 264 ASP cc_start: 0.8301 (m-30) cc_final: 0.7772 (m-30) REVERT: B 284 ILE cc_start: 0.9057 (mt) cc_final: 0.8833 (mt) REVERT: B 285 LEU cc_start: 0.9081 (tp) cc_final: 0.8623 (tp) REVERT: B 286 CYS cc_start: 0.8914 (m) cc_final: 0.8620 (m) REVERT: B 322 LEU cc_start: 0.9261 (mt) cc_final: 0.9058 (mt) REVERT: B 365 MET cc_start: 0.7909 (mpp) cc_final: 0.7389 (mmp) REVERT: B 369 ASP cc_start: 0.8638 (t70) cc_final: 0.8198 (t0) REVERT: B 376 ASP cc_start: 0.7297 (t0) cc_final: 0.6980 (t0) REVERT: B 377 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7031 (mt-10) REVERT: B 380 LYS cc_start: 0.8779 (tttm) cc_final: 0.8485 (tttt) REVERT: B 381 MET cc_start: 0.8647 (mtp) cc_final: 0.7860 (mtp) REVERT: B 384 MET cc_start: 0.8915 (ptp) cc_final: 0.8621 (ppp) REVERT: B 386 ARG cc_start: 0.8710 (ttm110) cc_final: 0.8388 (mtm-85) REVERT: B 394 GLU cc_start: 0.8421 (mt-10) cc_final: 0.8156 (mt-10) REVERT: B 397 ARG cc_start: 0.7508 (mtp180) cc_final: 0.7155 (mtp180) REVERT: B 410 ASN cc_start: 0.7953 (t0) cc_final: 0.7312 (t0) REVERT: B 433 MET cc_start: 0.7436 (ttm) cc_final: 0.7127 (ttm) REVERT: B 450 PHE cc_start: 0.8540 (m-80) cc_final: 0.8096 (m-80) REVERT: B 452 MET cc_start: 0.7340 (mpp) cc_final: 0.6619 (mpp) REVERT: B 467 HIS cc_start: 0.8061 (t70) cc_final: 0.7582 (t70) REVERT: B 534 PHE cc_start: 0.8120 (m-80) cc_final: 0.7774 (m-80) REVERT: B 536 LYS cc_start: 0.9115 (mttt) cc_final: 0.8439 (ptmt) REVERT: B 540 HIS cc_start: 0.8784 (m90) cc_final: 0.8449 (m-70) REVERT: B 559 GLU cc_start: 0.8607 (mt-10) cc_final: 0.8327 (mt-10) REVERT: B 561 TYR cc_start: 0.8145 (t80) cc_final: 0.7733 (t80) REVERT: B 585 LEU cc_start: 0.8953 (mt) cc_final: 0.8577 (mt) REVERT: B 586 GLU cc_start: 0.8633 (tp30) cc_final: 0.7893 (tp30) REVERT: B 608 ASP cc_start: 0.8453 (m-30) cc_final: 0.7942 (t0) REVERT: B 610 GLU cc_start: 0.7471 (tt0) cc_final: 0.7068 (tm-30) REVERT: B 614 GLU cc_start: 0.8275 (mm-30) cc_final: 0.7325 (mm-30) REVERT: B 617 GLN cc_start: 0.8518 (mt0) cc_final: 0.7980 (mt0) REVERT: C 17 PHE cc_start: 0.7353 (t80) cc_final: 0.7047 (t80) REVERT: C 78 ILE cc_start: 0.8055 (pt) cc_final: 0.7743 (mp) REVERT: C 80 TYR cc_start: 0.7034 (m-80) cc_final: 0.6437 (m-80) REVERT: C 85 ILE cc_start: 0.8798 (mm) cc_final: 0.8300 (mm) REVERT: C 88 PHE cc_start: 0.7844 (m-80) cc_final: 0.7434 (m-80) REVERT: C 90 MET cc_start: 0.8611 (mtm) cc_final: 0.8296 (ptp) REVERT: C 130 ILE cc_start: 0.8397 (mt) cc_final: 0.7468 (tt) REVERT: C 142 ARG cc_start: 0.7988 (ptp-170) cc_final: 0.7667 (ptp-170) REVERT: C 162 HIS cc_start: 0.7122 (t-90) cc_final: 0.6808 (t-90) REVERT: C 186 HIS cc_start: 0.8194 (m-70) cc_final: 0.7836 (m-70) REVERT: C 188 MET cc_start: 0.7734 (tmm) cc_final: 0.7466 (tmm) REVERT: C 202 MET cc_start: 0.7548 (mmm) cc_final: 0.7333 (mmm) REVERT: C 245 TYR cc_start: 0.8276 (t80) cc_final: 0.7861 (t80) REVERT: C 246 ARG cc_start: 0.8450 (mmt180) cc_final: 0.7780 (mmt180) REVERT: C 297 VAL cc_start: 0.9596 (t) cc_final: 0.9221 (t) REVERT: C 299 LEU cc_start: 0.8900 (tp) cc_final: 0.8643 (tp) REVERT: C 301 LYS cc_start: 0.9150 (mttt) cc_final: 0.8577 (mttt) REVERT: C 302 GLU cc_start: 0.8567 (tp30) cc_final: 0.8125 (tp30) REVERT: C 306 LYS cc_start: 0.8225 (mttt) cc_final: 0.7365 (mtpt) REVERT: C 311 GLU cc_start: 0.9095 (pm20) cc_final: 0.8883 (pm20) REVERT: C 312 ARG cc_start: 0.7868 (mtt180) cc_final: 0.7593 (mtt180) REVERT: C 322 TYR cc_start: 0.7333 (t80) cc_final: 0.6339 (t80) REVERT: C 326 ASP cc_start: 0.8302 (m-30) cc_final: 0.8037 (m-30) REVERT: C 328 LYS cc_start: 0.8890 (mttt) cc_final: 0.7871 (mttt) REVERT: C 329 LYS cc_start: 0.8852 (mttt) cc_final: 0.8550 (ptpt) REVERT: C 335 LEU cc_start: 0.9125 (mt) cc_final: 0.8914 (mt) REVERT: C 372 GLN cc_start: 0.8667 (mm110) cc_final: 0.8168 (mm-40) REVERT: C 410 GLN cc_start: 0.8492 (mm110) cc_final: 0.8084 (mp10) REVERT: C 423 CYS cc_start: 0.8225 (m) cc_final: 0.7809 (m) REVERT: C 424 ILE cc_start: 0.8402 (mt) cc_final: 0.8181 (mt) REVERT: C 425 ASP cc_start: 0.7588 (t0) cc_final: 0.7210 (t0) REVERT: C 426 GLU cc_start: 0.7491 (mt-10) cc_final: 0.6739 (mt-10) REVERT: C 430 MET cc_start: 0.8453 (mmm) cc_final: 0.7962 (mmm) REVERT: C 435 ARG cc_start: 0.7915 (ttp-170) cc_final: 0.7567 (ttp80) REVERT: C 443 GLU cc_start: 0.8291 (mt-10) cc_final: 0.8037 (mt-10) REVERT: C 444 GLN cc_start: 0.8235 (mm-40) cc_final: 0.7433 (tp40) REVERT: C 451 LYS cc_start: 0.7790 (pttp) cc_final: 0.7567 (pttt) REVERT: C 459 ASN cc_start: 0.7900 (m-40) cc_final: 0.7678 (t0) REVERT: C 511 ARG cc_start: 0.8504 (ttt180) cc_final: 0.8263 (tmt-80) REVERT: C 512 ARG cc_start: 0.8744 (mtt180) cc_final: 0.7843 (ptp-110) REVERT: C 513 LEU cc_start: 0.8716 (tp) cc_final: 0.8367 (mt) REVERT: C 515 HIS cc_start: 0.8097 (t70) cc_final: 0.7798 (t70) REVERT: C 516 HIS cc_start: 0.8608 (t70) cc_final: 0.8023 (t70) REVERT: C 517 LEU cc_start: 0.9169 (mt) cc_final: 0.8635 (mt) REVERT: C 535 MET cc_start: 0.8079 (ppp) cc_final: 0.7827 (tmm) REVERT: C 541 TYR cc_start: 0.8938 (t80) cc_final: 0.7998 (t80) REVERT: C 549 ILE cc_start: 0.8494 (mm) cc_final: 0.7721 (tp) REVERT: C 584 GLN cc_start: 0.8344 (mp10) cc_final: 0.8049 (mp10) REVERT: C 586 GLU cc_start: 0.8221 (mt-10) cc_final: 0.7855 (mt-10) REVERT: C 603 LYS cc_start: 0.7997 (ptpt) cc_final: 0.7791 (ptpt) REVERT: C 610 GLU cc_start: 0.8414 (mm-30) cc_final: 0.7688 (tp30) REVERT: C 613 LYS cc_start: 0.8911 (pptt) cc_final: 0.8208 (pttt) REVERT: C 614 ARG cc_start: 0.8748 (ttp-170) cc_final: 0.8511 (tmm-80) REVERT: C 616 HIS cc_start: 0.8800 (t70) cc_final: 0.8521 (t70) REVERT: C 617 ARG cc_start: 0.8788 (ttp-170) cc_final: 0.8380 (ptp-170) REVERT: C 618 GLU cc_start: 0.8653 (mm-30) cc_final: 0.8033 (mm-30) REVERT: D 65 GLU cc_start: 0.8794 (mt-10) cc_final: 0.8490 (pm20) REVERT: D 66 HIS cc_start: 0.7304 (m90) cc_final: 0.6947 (m-70) REVERT: D 69 LEU cc_start: 0.8360 (tp) cc_final: 0.8121 (tp) REVERT: D 72 GLU cc_start: 0.8090 (mm-30) cc_final: 0.7808 (pt0) REVERT: D 289 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7789 (mp0) REVERT: D 291 GLU cc_start: 0.9004 (mt-10) cc_final: 0.8190 (mm-30) REVERT: D 294 ARG cc_start: 0.9317 (mtt180) cc_final: 0.8291 (mtt-85) REVERT: D 303 TYR cc_start: 0.8507 (t80) cc_final: 0.7974 (t80) REVERT: D 308 LYS cc_start: 0.8866 (mmpt) cc_final: 0.8632 (mmmt) REVERT: D 363 LYS cc_start: 0.8025 (mttt) cc_final: 0.7601 (mmtm) REVERT: D 366 GLU cc_start: 0.7783 (tt0) cc_final: 0.6884 (tp30) REVERT: D 405 MET cc_start: 0.8326 (mtp) cc_final: 0.7753 (mtp) REVERT: D 429 ILE cc_start: 0.8968 (tt) cc_final: 0.8506 (tt) REVERT: D 433 MET cc_start: 0.9122 (mtm) cc_final: 0.8421 (mtm) REVERT: D 436 GLN cc_start: 0.8171 (mp10) cc_final: 0.7778 (mp10) REVERT: D 455 VAL cc_start: 0.8478 (t) cc_final: 0.8073 (t) REVERT: D 456 LEU cc_start: 0.8644 (mt) cc_final: 0.8423 (mt) REVERT: D 529 LYS cc_start: 0.6969 (mmtp) cc_final: 0.6461 (ptpt) REVERT: D 530 LEU cc_start: 0.8128 (mt) cc_final: 0.7519 (mt) REVERT: D 531 LYS cc_start: 0.8174 (mtpt) cc_final: 0.7808 (mttm) REVERT: D 533 PHE cc_start: 0.7563 (m-10) cc_final: 0.7020 (m-80) REVERT: D 551 GLU cc_start: 0.8785 (mt-10) cc_final: 0.8566 (mt-10) REVERT: D 552 LYS cc_start: 0.8843 (tptp) cc_final: 0.8541 (tppt) REVERT: D 555 ASN cc_start: 0.8987 (m-40) cc_final: 0.8608 (m-40) REVERT: D 560 MET cc_start: 0.9030 (tpp) cc_final: 0.8618 (tmm) REVERT: D 585 GLU cc_start: 0.8711 (mt-10) cc_final: 0.8491 (mt-10) REVERT: D 600 GLN cc_start: 0.8211 (mp10) cc_final: 0.7913 (pm20) REVERT: D 616 GLN cc_start: 0.8561 (tp-100) cc_final: 0.8181 (tp40) REVERT: D 654 PHE cc_start: 0.6714 (t80) cc_final: 0.6249 (t80) REVERT: D 696 MET cc_start: 0.6426 (ppp) cc_final: 0.6200 (ppp) REVERT: E 13 PHE cc_start: 0.8786 (m-80) cc_final: 0.8405 (m-80) REVERT: E 16 PHE cc_start: 0.8481 (t80) cc_final: 0.8086 (t80) REVERT: E 63 GLN cc_start: 0.8169 (tt0) cc_final: 0.7333 (tm-30) REVERT: E 70 TYR cc_start: 0.8073 (t80) cc_final: 0.7826 (t80) REVERT: E 72 TYR cc_start: 0.8335 (m-80) cc_final: 0.7479 (m-80) REVERT: E 77 LEU cc_start: 0.8007 (tp) cc_final: 0.7802 (tp) REVERT: E 123 GLN cc_start: 0.7777 (tt0) cc_final: 0.7575 (mm-40) REVERT: E 133 GLU cc_start: 0.7938 (mm-30) cc_final: 0.7375 (mm-30) REVERT: E 145 GLN cc_start: 0.8043 (tt0) cc_final: 0.7659 (tt0) REVERT: E 156 LYS cc_start: 0.8676 (mttm) cc_final: 0.7981 (tmtt) REVERT: E 185 ASP cc_start: 0.8205 (t70) cc_final: 0.7544 (t0) REVERT: E 192 GLN cc_start: 0.8382 (pp30) cc_final: 0.7948 (pp30) REVERT: E 198 LEU cc_start: 0.8452 (mt) cc_final: 0.8163 (mt) REVERT: E 318 GLU cc_start: 0.8792 (mt-10) cc_final: 0.8065 (mm-30) REVERT: E 319 LYS cc_start: 0.8975 (mttt) cc_final: 0.8470 (mttp) REVERT: E 322 GLU cc_start: 0.8811 (mm-30) cc_final: 0.8378 (mm-30) REVERT: E 323 MET cc_start: 0.8717 (mmm) cc_final: 0.8281 (mmm) REVERT: E 330 TYR cc_start: 0.8014 (p90) cc_final: 0.7688 (p90) REVERT: E 334 CYS cc_start: 0.9025 (m) cc_final: 0.8720 (m) REVERT: E 348 LYS cc_start: 0.8805 (pttt) cc_final: 0.8489 (mtmm) REVERT: E 352 LEU cc_start: 0.8981 (tp) cc_final: 0.8603 (tp) REVERT: E 356 PHE cc_start: 0.7989 (m-10) cc_final: 0.7518 (m-10) REVERT: E 372 ASP cc_start: 0.7230 (m-30) cc_final: 0.6982 (m-30) REVERT: E 374 ASN cc_start: 0.8931 (t0) cc_final: 0.8303 (t0) REVERT: E 376 CYS cc_start: 0.8803 (p) cc_final: 0.6880 (p) REVERT: E 393 GLU cc_start: 0.8703 (mm-30) cc_final: 0.8254 (mm-30) REVERT: E 398 ARG cc_start: 0.7445 (mmt-90) cc_final: 0.6892 (mmp80) REVERT: E 433 MET cc_start: 0.8384 (mtp) cc_final: 0.8036 (mtp) REVERT: E 444 GLU cc_start: 0.7847 (tt0) cc_final: 0.7284 (tt0) REVERT: E 448 MET cc_start: 0.7375 (ptm) cc_final: 0.6341 (ptm) REVERT: E 453 GLN cc_start: 0.7826 (tp-100) cc_final: 0.7305 (tp-100) REVERT: E 456 ILE cc_start: 0.8415 (tt) cc_final: 0.8046 (tt) REVERT: E 457 HIS cc_start: 0.8506 (t70) cc_final: 0.7954 (t70) REVERT: E 460 MET cc_start: 0.8701 (mtp) cc_final: 0.8204 (mtp) REVERT: E 463 GLN cc_start: 0.7581 (mp-120) cc_final: 0.7263 (mm-40) REVERT: E 473 LYS cc_start: 0.8594 (mttm) cc_final: 0.8277 (mmtm) REVERT: E 479 ARG cc_start: 0.7530 (mmt180) cc_final: 0.7214 (mmt180) REVERT: E 508 PRO cc_start: 0.8371 (Cg_exo) cc_final: 0.7758 (Cg_endo) REVERT: E 510 MET cc_start: 0.8520 (ptm) cc_final: 0.7976 (ptm) REVERT: E 513 PHE cc_start: 0.7625 (m-80) cc_final: 0.6663 (m-80) REVERT: E 517 PHE cc_start: 0.7914 (m-80) cc_final: 0.7680 (m-80) REVERT: E 533 ARG cc_start: 0.8592 (ttp-170) cc_final: 0.8241 (mtm-85) REVERT: E 534 ARG cc_start: 0.8954 (ttt180) cc_final: 0.8341 (ttt180) REVERT: E 535 ILE cc_start: 0.8970 (mt) cc_final: 0.8493 (mm) REVERT: E 539 HIS cc_start: 0.8599 (m170) cc_final: 0.8281 (m170) REVERT: E 550 TYR cc_start: 0.6962 (p90) cc_final: 0.6325 (p90) REVERT: E 553 ASP cc_start: 0.8877 (p0) cc_final: 0.8098 (p0) REVERT: E 555 ILE cc_start: 0.8760 (tt) cc_final: 0.8431 (pt) REVERT: E 557 ARG cc_start: 0.8729 (mmp80) cc_final: 0.8446 (ptp-170) REVERT: E 561 PHE cc_start: 0.8443 (m-80) cc_final: 0.7784 (m-80) REVERT: E 568 LYS cc_start: 0.8542 (ptmt) cc_final: 0.8096 (ptmt) REVERT: E 576 PHE cc_start: 0.8567 (t80) cc_final: 0.7728 (t80) REVERT: E 577 ILE cc_start: 0.8645 (mt) cc_final: 0.8374 (mt) REVERT: E 579 GLU cc_start: 0.8765 (mt-10) cc_final: 0.8427 (mt-10) REVERT: E 602 ARG cc_start: 0.8062 (ttm-80) cc_final: 0.7569 (ttm-80) REVERT: E 604 LEU cc_start: 0.8790 (tp) cc_final: 0.8466 (tp) REVERT: E 605 GLU cc_start: 0.8978 (mt-10) cc_final: 0.8620 (mt-10) REVERT: E 614 MET cc_start: 0.8557 (mtt) cc_final: 0.8258 (mtm) REVERT: E 624 GLN cc_start: 0.8179 (mt0) cc_final: 0.6882 (mt0) REVERT: E 627 HIS cc_start: 0.7814 (m90) cc_final: 0.6389 (m90) REVERT: E 629 LYS cc_start: 0.8733 (mttt) cc_final: 0.7912 (mttt) REVERT: E 632 PHE cc_start: 0.8495 (m-10) cc_final: 0.7568 (m-80) REVERT: E 633 ARG cc_start: 0.8829 (mtm-85) cc_final: 0.8467 (tmm-80) REVERT: E 634 LEU cc_start: 0.8749 (tp) cc_final: 0.8361 (tp) REVERT: F 127 MET cc_start: 0.6744 (mtp) cc_final: 0.6316 (ptp) REVERT: F 146 ARG cc_start: 0.8561 (ttm110) cc_final: 0.7990 (ttm110) REVERT: F 233 MET cc_start: 0.7749 (tpt) cc_final: 0.7292 (tpt) REVERT: F 295 GLU cc_start: 0.7819 (mp0) cc_final: 0.7597 (pm20) REVERT: F 340 ILE cc_start: 0.8570 (mm) cc_final: 0.8326 (mm) REVERT: F 345 ASP cc_start: 0.8949 (p0) cc_final: 0.8584 (p0) REVERT: F 348 LYS cc_start: 0.9008 (mttt) cc_final: 0.8504 (mttt) REVERT: F 388 SER cc_start: 0.8819 (t) cc_final: 0.8471 (p) REVERT: F 389 TYR cc_start: 0.8818 (t80) cc_final: 0.8161 (t80) REVERT: F 391 ASP cc_start: 0.8854 (t70) cc_final: 0.8645 (t0) REVERT: F 392 ARG cc_start: 0.8522 (mtm-85) cc_final: 0.8088 (mtm-85) REVERT: F 441 ASP cc_start: 0.7699 (t0) cc_final: 0.7453 (t0) REVERT: F 442 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7596 (mt-10) REVERT: F 443 PHE cc_start: 0.8140 (t80) cc_final: 0.6763 (t80) REVERT: F 445 LYS cc_start: 0.8315 (mmtt) cc_final: 0.7997 (mmmm) REVERT: F 446 MET cc_start: 0.8235 (mtt) cc_final: 0.7709 (mtt) REVERT: F 454 ILE cc_start: 0.8895 (mm) cc_final: 0.8687 (mm) REVERT: F 456 GLU cc_start: 0.8736 (mt-10) cc_final: 0.8368 (mt-10) REVERT: F 460 GLN cc_start: 0.7858 (mm110) cc_final: 0.7526 (tp40) REVERT: F 508 LEU cc_start: 0.8902 (mt) cc_final: 0.8674 (mt) REVERT: F 510 ARG cc_start: 0.8483 (mmt180) cc_final: 0.8027 (mmm-85) REVERT: F 511 PHE cc_start: 0.7699 (m-80) cc_final: 0.7303 (m-80) REVERT: F 515 TRP cc_start: 0.8074 (m100) cc_final: 0.7765 (m100) REVERT: F 523 ARG cc_start: 0.8678 (mpp-170) cc_final: 0.8375 (mpp-170) REVERT: F 526 ASP cc_start: 0.8734 (m-30) cc_final: 0.8509 (m-30) REVERT: F 528 ARG cc_start: 0.8670 (tmt170) cc_final: 0.7971 (tmm160) REVERT: F 547 PHE cc_start: 0.7419 (m-80) cc_final: 0.7089 (m-80) REVERT: F 548 GLU cc_start: 0.8397 (pm20) cc_final: 0.8111 (pm20) REVERT: F 554 LEU cc_start: 0.8576 (mt) cc_final: 0.8362 (mt) REVERT: F 561 MET cc_start: 0.8660 (mtm) cc_final: 0.8126 (mtm) REVERT: F 562 CYS cc_start: 0.8811 (m) cc_final: 0.8458 (m) REVERT: F 573 LEU cc_start: 0.9198 (tp) cc_final: 0.8983 (tp) REVERT: F 577 ILE cc_start: 0.8754 (mt) cc_final: 0.8381 (mt) REVERT: F 583 GLU cc_start: 0.8776 (mt-10) cc_final: 0.7957 (mt-10) REVERT: F 584 MET cc_start: 0.8908 (ttp) cc_final: 0.8686 (ttp) REVERT: F 585 ARG cc_start: 0.8855 (tpt-90) cc_final: 0.8633 (tpt-90) REVERT: F 586 ARG cc_start: 0.8875 (ttp-170) cc_final: 0.8370 (ttp80) REVERT: F 606 LEU cc_start: 0.8714 (mt) cc_final: 0.8206 (tp) REVERT: F 631 ARG cc_start: 0.8780 (ptm-80) cc_final: 0.8110 (ptm160) REVERT: F 633 MET cc_start: 0.8624 (tpp) cc_final: 0.8388 (tpp) REVERT: F 635 MET cc_start: 0.7734 (mtt) cc_final: 0.7028 (mtt) REVERT: F 637 LYS cc_start: 0.8740 (tttm) cc_final: 0.8445 (tttm) outliers start: 1 outliers final: 0 residues processed: 929 average time/residue: 0.4336 time to fit residues: 592.2324 Evaluate side-chains 856 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 856 time to evaluate : 2.911 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 192 optimal weight: 7.9990 chunk 123 optimal weight: 7.9990 chunk 185 optimal weight: 6.9990 chunk 93 optimal weight: 3.9990 chunk 60 optimal weight: 7.9990 chunk 197 optimal weight: 0.9990 chunk 211 optimal weight: 10.0000 chunk 153 optimal weight: 3.9990 chunk 28 optimal weight: 9.9990 chunk 243 optimal weight: 0.4980 chunk 282 optimal weight: 0.3980 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 602 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 683 ASN B 435 ASN ** B 439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 595 HIS ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 694 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 21 GLN E 131 HIS ** E 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 423 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 566 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6750 moved from start: 0.6909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.090 26229 Z= 0.235 Angle : 0.750 10.078 35345 Z= 0.393 Chirality : 0.046 0.249 4035 Planarity : 0.005 0.076 4565 Dihedral : 6.696 51.050 3563 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 25.20 Ramachandran Plot: Outliers : 0.38 % Allowed : 12.13 % Favored : 87.50 % Rotamer: Outliers : 0.04 % Allowed : 1.30 % Favored : 98.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.26 % 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: -2.51 (0.14), residues: 3175 helix: -0.44 (0.15), residues: 1210 sheet: -2.48 (0.22), residues: 426 loop : -2.46 (0.15), residues: 1539 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP F 515 HIS 0.015 0.001 HIS E 131 PHE 0.027 0.002 PHE D 669 TYR 0.034 0.002 TYR E 401 ARG 0.010 0.001 ARG A 185 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 918 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 917 time to evaluate : 2.953 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 4 GLU cc_start: 0.8989 (mp0) cc_final: 0.8689 (pm20) REVERT: A 8 ARG cc_start: 0.9109 (mtp180) cc_final: 0.8444 (ttp-110) REVERT: A 57 PHE cc_start: 0.8781 (m-10) cc_final: 0.8518 (m-10) REVERT: A 207 ILE cc_start: 0.8473 (mm) cc_final: 0.8074 (tp) REVERT: A 273 MET cc_start: 0.9184 (mpp) cc_final: 0.8959 (mpp) REVERT: A 296 TYR cc_start: 0.7332 (t80) cc_final: 0.7077 (t80) REVERT: A 300 ASP cc_start: 0.8868 (p0) cc_final: 0.8661 (p0) REVERT: A 303 ARG cc_start: 0.8434 (ttm-80) cc_final: 0.8140 (ttm-80) REVERT: A 305 LEU cc_start: 0.9086 (mt) cc_final: 0.8743 (mt) REVERT: A 309 LEU cc_start: 0.8801 (mt) cc_final: 0.8584 (mt) REVERT: A 332 CYS cc_start: 0.6973 (t) cc_final: 0.6217 (t) REVERT: A 347 GLU cc_start: 0.8544 (pt0) cc_final: 0.7980 (pp20) REVERT: A 352 ARG cc_start: 0.7084 (mmt180) cc_final: 0.6586 (tpm170) REVERT: A 357 THR cc_start: 0.8319 (m) cc_final: 0.8107 (p) REVERT: A 369 TYR cc_start: 0.7763 (p90) cc_final: 0.6955 (p90) REVERT: A 370 VAL cc_start: 0.8618 (p) cc_final: 0.8381 (p) REVERT: A 373 HIS cc_start: 0.7708 (m-70) cc_final: 0.7148 (m-70) REVERT: A 382 GLU cc_start: 0.7827 (mp0) cc_final: 0.6743 (mp0) REVERT: A 414 MET cc_start: 0.8859 (ppp) cc_final: 0.8552 (ppp) REVERT: A 416 GLN cc_start: 0.8472 (mm-40) cc_final: 0.7866 (mm-40) REVERT: A 417 GLN cc_start: 0.8934 (mt0) cc_final: 0.8458 (mp10) REVERT: A 450 SER cc_start: 0.8223 (p) cc_final: 0.7865 (t) REVERT: A 453 PHE cc_start: 0.8298 (t80) cc_final: 0.7931 (t80) REVERT: A 483 GLU cc_start: 0.8869 (tt0) cc_final: 0.8572 (tt0) REVERT: A 484 MET cc_start: 0.8591 (mtp) cc_final: 0.7368 (mtp) REVERT: A 485 LEU cc_start: 0.8496 (mp) cc_final: 0.7709 (mp) REVERT: A 488 PHE cc_start: 0.8269 (m-10) cc_final: 0.7679 (m-80) REVERT: A 493 HIS cc_start: 0.8685 (m90) cc_final: 0.8427 (m90) REVERT: A 495 ARG cc_start: 0.8636 (tpm170) cc_final: 0.8230 (tpm170) REVERT: A 498 PRO cc_start: 0.7932 (Cg_exo) cc_final: 0.7684 (Cg_endo) REVERT: A 539 GLU cc_start: 0.8124 (mt-10) cc_final: 0.7626 (mp0) REVERT: A 548 MET cc_start: 0.7703 (ptt) cc_final: 0.7361 (ptt) REVERT: A 555 LYS cc_start: 0.8838 (tmtt) cc_final: 0.8421 (ttpp) REVERT: A 561 ARG cc_start: 0.8674 (ttt180) cc_final: 0.8021 (ttt180) REVERT: A 576 HIS cc_start: 0.9160 (m90) cc_final: 0.8848 (m90) REVERT: A 580 MET cc_start: 0.8813 (ttm) cc_final: 0.8339 (tmm) REVERT: A 581 ILE cc_start: 0.9042 (mt) cc_final: 0.8430 (mt) REVERT: A 583 MET cc_start: 0.8014 (mtt) cc_final: 0.6914 (mtt) REVERT: A 598 GLU cc_start: 0.8655 (pm20) cc_final: 0.8362 (mp0) REVERT: A 608 MET cc_start: 0.8678 (mmm) cc_final: 0.7919 (mmm) REVERT: A 609 LEU cc_start: 0.9125 (mp) cc_final: 0.8864 (mt) REVERT: A 612 PHE cc_start: 0.8928 (m-80) cc_final: 0.8494 (m-80) REVERT: A 616 GLN cc_start: 0.8006 (tt0) cc_final: 0.7506 (tt0) REVERT: A 618 PHE cc_start: 0.8185 (p90) cc_final: 0.7809 (p90) REVERT: A 680 ARG cc_start: 0.7920 (mmt-90) cc_final: 0.7676 (mmt180) REVERT: B 35 ASN cc_start: 0.7287 (p0) cc_final: 0.7073 (p0) REVERT: B 43 PHE cc_start: 0.7482 (t80) cc_final: 0.7143 (t80) REVERT: B 87 PHE cc_start: 0.7766 (m-80) cc_final: 0.7259 (m-80) REVERT: B 100 LYS cc_start: 0.8104 (mppt) cc_final: 0.7538 (mppt) REVERT: B 170 GLU cc_start: 0.8354 (pt0) cc_final: 0.8130 (pt0) REVERT: B 171 MET cc_start: 0.8747 (ttp) cc_final: 0.8399 (ttp) REVERT: B 185 ASP cc_start: 0.7946 (m-30) cc_final: 0.7691 (m-30) REVERT: B 234 GLN cc_start: 0.7477 (mm-40) cc_final: 0.7236 (tp-100) REVERT: B 264 ASP cc_start: 0.8246 (m-30) cc_final: 0.7798 (m-30) REVERT: B 265 GLN cc_start: 0.8636 (mm-40) cc_final: 0.7924 (mm-40) REVERT: B 268 LYS cc_start: 0.8080 (mttt) cc_final: 0.7681 (mttt) REVERT: B 277 HIS cc_start: 0.8414 (m90) cc_final: 0.8200 (m90) REVERT: B 284 ILE cc_start: 0.9089 (mt) cc_final: 0.8868 (mt) REVERT: B 285 LEU cc_start: 0.8958 (tp) cc_final: 0.8604 (tp) REVERT: B 286 CYS cc_start: 0.8908 (m) cc_final: 0.8610 (m) REVERT: B 333 ILE cc_start: 0.8579 (tp) cc_final: 0.8363 (tp) REVERT: B 365 MET cc_start: 0.8052 (mpp) cc_final: 0.7534 (mmp) REVERT: B 369 ASP cc_start: 0.8692 (t70) cc_final: 0.8200 (t0) REVERT: B 376 ASP cc_start: 0.7316 (t0) cc_final: 0.7038 (t0) REVERT: B 377 GLU cc_start: 0.7997 (mt-10) cc_final: 0.7035 (mt-10) REVERT: B 380 LYS cc_start: 0.8806 (tttm) cc_final: 0.8523 (tttm) REVERT: B 381 MET cc_start: 0.8624 (mtp) cc_final: 0.7846 (mtp) REVERT: B 384 MET cc_start: 0.8915 (ptp) cc_final: 0.8466 (ppp) REVERT: B 385 ASP cc_start: 0.8418 (m-30) cc_final: 0.7794 (m-30) REVERT: B 386 ARG cc_start: 0.8822 (ttm110) cc_final: 0.8312 (mtm-85) REVERT: B 394 GLU cc_start: 0.8423 (mt-10) cc_final: 0.8166 (mt-10) REVERT: B 397 ARG cc_start: 0.7498 (mtp180) cc_final: 0.7130 (mtp180) REVERT: B 402 LYS cc_start: 0.8950 (tptm) cc_final: 0.8549 (tptp) REVERT: B 410 ASN cc_start: 0.8001 (t0) cc_final: 0.7294 (t0) REVERT: B 433 MET cc_start: 0.7879 (ttm) cc_final: 0.7488 (ttm) REVERT: B 448 LEU cc_start: 0.8798 (mt) cc_final: 0.8584 (mt) REVERT: B 450 PHE cc_start: 0.8552 (m-80) cc_final: 0.8070 (m-80) REVERT: B 452 MET cc_start: 0.7438 (mpp) cc_final: 0.7032 (mpp) REVERT: B 467 HIS cc_start: 0.8179 (t70) cc_final: 0.7670 (t70) REVERT: B 534 PHE cc_start: 0.8067 (m-80) cc_final: 0.7728 (m-80) REVERT: B 536 LYS cc_start: 0.9099 (mttt) cc_final: 0.8425 (ptmt) REVERT: B 540 HIS cc_start: 0.8751 (m90) cc_final: 0.8297 (m-70) REVERT: B 559 GLU cc_start: 0.8687 (mt-10) cc_final: 0.8440 (mt-10) REVERT: B 560 GLU cc_start: 0.8046 (mm-30) cc_final: 0.7783 (mm-30) REVERT: B 585 LEU cc_start: 0.8943 (mt) cc_final: 0.8614 (mt) REVERT: B 586 GLU cc_start: 0.8608 (tp30) cc_final: 0.7865 (tp30) REVERT: B 602 LYS cc_start: 0.7788 (mptt) cc_final: 0.7472 (mmtp) REVERT: B 608 ASP cc_start: 0.8452 (m-30) cc_final: 0.8064 (t0) REVERT: B 610 GLU cc_start: 0.7505 (tt0) cc_final: 0.7014 (tm-30) REVERT: B 614 GLU cc_start: 0.8288 (mm-30) cc_final: 0.7352 (mm-30) REVERT: B 617 GLN cc_start: 0.8543 (mt0) cc_final: 0.8063 (mt0) REVERT: C 17 PHE cc_start: 0.7432 (t80) cc_final: 0.7028 (t80) REVERT: C 78 ILE cc_start: 0.8113 (pt) cc_final: 0.7816 (mp) REVERT: C 80 TYR cc_start: 0.7171 (m-80) cc_final: 0.6567 (m-80) REVERT: C 85 ILE cc_start: 0.8822 (mm) cc_final: 0.8342 (mm) REVERT: C 88 PHE cc_start: 0.7830 (m-80) cc_final: 0.7415 (m-80) REVERT: C 90 MET cc_start: 0.8625 (mtm) cc_final: 0.8325 (ptp) REVERT: C 130 ILE cc_start: 0.8421 (mt) cc_final: 0.7629 (tt) REVERT: C 142 ARG cc_start: 0.7985 (ptp-170) cc_final: 0.7704 (ptp-170) REVERT: C 152 GLU cc_start: 0.8124 (mp0) cc_final: 0.7813 (tp30) REVERT: C 162 HIS cc_start: 0.7238 (t-90) cc_final: 0.6927 (t-90) REVERT: C 186 HIS cc_start: 0.8234 (m-70) cc_final: 0.7487 (m-70) REVERT: C 188 MET cc_start: 0.7803 (tmm) cc_final: 0.7535 (tmm) REVERT: C 223 LEU cc_start: 0.8613 (tp) cc_final: 0.8391 (tp) REVERT: C 245 TYR cc_start: 0.8312 (t80) cc_final: 0.7831 (t80) REVERT: C 246 ARG cc_start: 0.8442 (mmt180) cc_final: 0.7818 (mmt180) REVERT: C 299 LEU cc_start: 0.8928 (tp) cc_final: 0.8708 (tp) REVERT: C 301 LYS cc_start: 0.9140 (mttt) cc_final: 0.8568 (mtmm) REVERT: C 302 GLU cc_start: 0.8517 (tp30) cc_final: 0.8156 (tp30) REVERT: C 306 LYS cc_start: 0.8227 (mttt) cc_final: 0.7373 (mtpt) REVERT: C 311 GLU cc_start: 0.9040 (pm20) cc_final: 0.8788 (pm20) REVERT: C 312 ARG cc_start: 0.7969 (mtt180) cc_final: 0.7663 (mtt180) REVERT: C 317 LEU cc_start: 0.8506 (mt) cc_final: 0.8230 (mt) REVERT: C 322 TYR cc_start: 0.7305 (t80) cc_final: 0.6058 (t80) REVERT: C 326 ASP cc_start: 0.8284 (m-30) cc_final: 0.8006 (m-30) REVERT: C 328 LYS cc_start: 0.8936 (mttt) cc_final: 0.7986 (mttt) REVERT: C 329 LYS cc_start: 0.8902 (mttt) cc_final: 0.8507 (ptpt) REVERT: C 331 ILE cc_start: 0.8779 (mm) cc_final: 0.8567 (mm) REVERT: C 372 GLN cc_start: 0.8708 (mm110) cc_final: 0.8206 (mm-40) REVERT: C 410 GLN cc_start: 0.8490 (mm110) cc_final: 0.8069 (mp10) REVERT: C 423 CYS cc_start: 0.8324 (m) cc_final: 0.7916 (m) REVERT: C 424 ILE cc_start: 0.8417 (mt) cc_final: 0.8213 (mt) REVERT: C 425 ASP cc_start: 0.7633 (t0) cc_final: 0.7272 (t0) REVERT: C 426 GLU cc_start: 0.7548 (mt-10) cc_final: 0.6795 (mt-10) REVERT: C 430 MET cc_start: 0.8473 (mmm) cc_final: 0.7966 (mmm) REVERT: C 435 ARG cc_start: 0.8010 (ttp-170) cc_final: 0.7567 (ttp80) REVERT: C 438 LEU cc_start: 0.8735 (mt) cc_final: 0.8531 (mt) REVERT: C 443 GLU cc_start: 0.8365 (mt-10) cc_final: 0.8163 (mt-10) REVERT: C 444 GLN cc_start: 0.8218 (mm-40) cc_final: 0.7890 (tp40) REVERT: C 459 ASN cc_start: 0.7937 (m-40) cc_final: 0.7684 (t0) REVERT: C 511 ARG cc_start: 0.8538 (ttt180) cc_final: 0.8311 (tpt90) REVERT: C 512 ARG cc_start: 0.8781 (mtt180) cc_final: 0.7881 (ptp-110) REVERT: C 513 LEU cc_start: 0.8746 (tp) cc_final: 0.8423 (mt) REVERT: C 516 HIS cc_start: 0.8648 (t70) cc_final: 0.8167 (t70) REVERT: C 521 TYR cc_start: 0.6222 (m-80) cc_final: 0.5505 (m-80) REVERT: C 535 MET cc_start: 0.8084 (ppp) cc_final: 0.7795 (tmm) REVERT: C 541 TYR cc_start: 0.8909 (t80) cc_final: 0.7992 (t80) REVERT: C 549 ILE cc_start: 0.8431 (mm) cc_final: 0.7894 (tp) REVERT: C 584 GLN cc_start: 0.8387 (mp10) cc_final: 0.8073 (mp10) REVERT: C 586 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7898 (mt-10) REVERT: C 603 LYS cc_start: 0.8084 (ptpt) cc_final: 0.7861 (ptpt) REVERT: C 613 LYS cc_start: 0.8862 (pptt) cc_final: 0.8385 (pttt) REVERT: C 614 ARG cc_start: 0.8730 (ttp-170) cc_final: 0.8360 (tmm-80) REVERT: C 616 HIS cc_start: 0.8847 (t70) cc_final: 0.8343 (t70) REVERT: C 617 ARG cc_start: 0.8820 (ttp-170) cc_final: 0.8015 (ptp-170) REVERT: C 618 GLU cc_start: 0.8674 (mm-30) cc_final: 0.7908 (mm-30) REVERT: C 621 LYS cc_start: 0.9139 (mtmt) cc_final: 0.8597 (mttm) REVERT: D 65 GLU cc_start: 0.8816 (mt-10) cc_final: 0.8522 (pm20) REVERT: D 66 HIS cc_start: 0.7259 (m90) cc_final: 0.6667 (m-70) REVERT: D 69 LEU cc_start: 0.8388 (tp) cc_final: 0.8121 (tp) REVERT: D 72 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7778 (pt0) REVERT: D 289 GLU cc_start: 0.8371 (mt-10) cc_final: 0.7730 (mp0) REVERT: D 291 GLU cc_start: 0.8960 (mt-10) cc_final: 0.8417 (mm-30) REVERT: D 293 PHE cc_start: 0.8982 (t80) cc_final: 0.8673 (t80) REVERT: D 303 TYR cc_start: 0.8535 (t80) cc_final: 0.8142 (t80) REVERT: D 351 LEU cc_start: 0.8093 (mt) cc_final: 0.7884 (mt) REVERT: D 358 LYS cc_start: 0.8742 (ptpp) cc_final: 0.8530 (ptpp) REVERT: D 363 LYS cc_start: 0.7986 (mttt) cc_final: 0.7631 (mmtm) REVERT: D 366 GLU cc_start: 0.7798 (tt0) cc_final: 0.6910 (tp30) REVERT: D 390 MET cc_start: 0.8388 (tpp) cc_final: 0.7799 (tpp) REVERT: D 405 MET cc_start: 0.8415 (mtp) cc_final: 0.7817 (mtp) REVERT: D 429 ILE cc_start: 0.8990 (tt) cc_final: 0.8414 (tt) REVERT: D 430 HIS cc_start: 0.8519 (t70) cc_final: 0.8232 (t70) REVERT: D 433 MET cc_start: 0.9023 (mtm) cc_final: 0.8387 (mtm) REVERT: D 436 GLN cc_start: 0.8144 (mp10) cc_final: 0.7827 (mp10) REVERT: D 486 ASP cc_start: 0.8572 (t0) cc_final: 0.7698 (m-30) REVERT: D 530 LEU cc_start: 0.8122 (mt) cc_final: 0.7755 (mt) REVERT: D 531 LYS cc_start: 0.8189 (mtpt) cc_final: 0.7756 (mttp) REVERT: D 551 GLU cc_start: 0.8801 (mt-10) cc_final: 0.8556 (mt-10) REVERT: D 552 LYS cc_start: 0.8878 (tptp) cc_final: 0.8452 (tptp) REVERT: D 560 MET cc_start: 0.9022 (tpp) cc_final: 0.8718 (tmm) REVERT: D 585 GLU cc_start: 0.8750 (mt-10) cc_final: 0.8521 (mt-10) REVERT: D 654 PHE cc_start: 0.6737 (t80) cc_final: 0.6283 (t80) REVERT: D 669 PHE cc_start: 0.8121 (m-80) cc_final: 0.7847 (m-80) REVERT: D 696 MET cc_start: 0.6407 (ppp) cc_final: 0.6192 (ppp) REVERT: E 13 PHE cc_start: 0.8823 (m-80) cc_final: 0.8444 (m-80) REVERT: E 16 PHE cc_start: 0.8518 (t80) cc_final: 0.8207 (t80) REVERT: E 58 LEU cc_start: 0.8873 (mt) cc_final: 0.8458 (mt) REVERT: E 63 GLN cc_start: 0.8206 (tt0) cc_final: 0.7429 (tm-30) REVERT: E 72 TYR cc_start: 0.8195 (m-80) cc_final: 0.7385 (m-80) REVERT: E 77 LEU cc_start: 0.7988 (tp) cc_final: 0.7766 (tp) REVERT: E 123 GLN cc_start: 0.7804 (tt0) cc_final: 0.7592 (mm-40) REVERT: E 133 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7935 (mm-30) REVERT: E 145 GLN cc_start: 0.8191 (tt0) cc_final: 0.7789 (tt0) REVERT: E 156 LYS cc_start: 0.8630 (mttm) cc_final: 0.8001 (tmtt) REVERT: E 185 ASP cc_start: 0.8425 (t70) cc_final: 0.7920 (t0) REVERT: E 187 GLN cc_start: 0.7805 (tt0) cc_final: 0.7093 (tt0) REVERT: E 192 GLN cc_start: 0.8433 (pp30) cc_final: 0.8008 (pp30) REVERT: E 198 LEU cc_start: 0.8432 (mt) cc_final: 0.8156 (mt) REVERT: E 207 LEU cc_start: 0.8382 (mt) cc_final: 0.8038 (tp) REVERT: E 318 GLU cc_start: 0.8800 (mt-10) cc_final: 0.8164 (mm-30) REVERT: E 319 LYS cc_start: 0.9012 (mttt) cc_final: 0.8470 (mttp) REVERT: E 321 PHE cc_start: 0.8674 (t80) cc_final: 0.8271 (t80) REVERT: E 322 GLU cc_start: 0.8793 (mm-30) cc_final: 0.8478 (mt-10) REVERT: E 323 MET cc_start: 0.8781 (mmm) cc_final: 0.8390 (mmm) REVERT: E 330 TYR cc_start: 0.7975 (p90) cc_final: 0.7533 (p90) REVERT: E 334 CYS cc_start: 0.9013 (m) cc_final: 0.8683 (m) REVERT: E 338 PHE cc_start: 0.8603 (m-10) cc_final: 0.8279 (m-10) REVERT: E 348 LYS cc_start: 0.8755 (pttt) cc_final: 0.8412 (mtmm) REVERT: E 352 LEU cc_start: 0.9006 (tp) cc_final: 0.8621 (tp) REVERT: E 356 PHE cc_start: 0.7949 (m-10) cc_final: 0.7523 (m-10) REVERT: E 372 ASP cc_start: 0.7265 (m-30) cc_final: 0.6980 (m-30) REVERT: E 374 ASN cc_start: 0.8971 (t0) cc_final: 0.8220 (t0) REVERT: E 376 CYS cc_start: 0.8878 (p) cc_final: 0.6773 (p) REVERT: E 393 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8242 (mm-30) REVERT: E 398 ARG cc_start: 0.7523 (mmt-90) cc_final: 0.6893 (mmp80) REVERT: E 432 LEU cc_start: 0.8870 (tp) cc_final: 0.8590 (tp) REVERT: E 444 GLU cc_start: 0.7811 (tt0) cc_final: 0.7099 (tt0) REVERT: E 448 MET cc_start: 0.7536 (ptm) cc_final: 0.7102 (ptm) REVERT: E 456 ILE cc_start: 0.8506 (tt) cc_final: 0.8038 (tt) REVERT: E 457 HIS cc_start: 0.8514 (t70) cc_final: 0.7936 (t70) REVERT: E 460 MET cc_start: 0.8649 (mtp) cc_final: 0.8239 (mtp) REVERT: E 463 GLN cc_start: 0.7549 (mp-120) cc_final: 0.7261 (mm-40) REVERT: E 473 LYS cc_start: 0.8637 (mttm) cc_final: 0.8321 (mmtm) REVERT: E 479 ARG cc_start: 0.7563 (mmt180) cc_final: 0.7292 (mmt180) REVERT: E 510 MET cc_start: 0.8573 (ptm) cc_final: 0.8051 (ptm) REVERT: E 513 PHE cc_start: 0.7692 (m-80) cc_final: 0.6769 (m-80) REVERT: E 516 PHE cc_start: 0.7553 (m-80) cc_final: 0.7152 (m-80) REVERT: E 517 PHE cc_start: 0.7960 (m-80) cc_final: 0.7697 (m-80) REVERT: E 534 ARG cc_start: 0.8960 (ttt180) cc_final: 0.8380 (ttt180) REVERT: E 535 ILE cc_start: 0.8989 (mt) cc_final: 0.8532 (mm) REVERT: E 539 HIS cc_start: 0.8637 (m170) cc_final: 0.8304 (m170) REVERT: E 550 TYR cc_start: 0.6941 (p90) cc_final: 0.6322 (p90) REVERT: E 555 ILE cc_start: 0.8790 (tt) cc_final: 0.8491 (pt) REVERT: E 557 ARG cc_start: 0.8761 (mmp80) cc_final: 0.8451 (mmp80) REVERT: E 561 PHE cc_start: 0.8471 (m-80) cc_final: 0.7767 (m-80) REVERT: E 568 LYS cc_start: 0.8564 (ptmt) cc_final: 0.8099 (ptmt) REVERT: E 576 PHE cc_start: 0.8634 (t80) cc_final: 0.7649 (t80) REVERT: E 577 ILE cc_start: 0.8638 (mt) cc_final: 0.8344 (mt) REVERT: E 579 GLU cc_start: 0.8786 (mt-10) cc_final: 0.8416 (mt-10) REVERT: E 581 TYR cc_start: 0.8075 (t80) cc_final: 0.7108 (t80) REVERT: E 585 ARG cc_start: 0.8301 (mmm160) cc_final: 0.7669 (mmt180) REVERT: E 602 ARG cc_start: 0.8116 (ttm-80) cc_final: 0.7653 (ttm-80) REVERT: E 605 GLU cc_start: 0.9041 (mt-10) cc_final: 0.8667 (mt-10) REVERT: E 614 MET cc_start: 0.8587 (mtt) cc_final: 0.8277 (mtm) REVERT: E 624 GLN cc_start: 0.8171 (mt0) cc_final: 0.7489 (mt0) REVERT: E 629 LYS cc_start: 0.8834 (mttt) cc_final: 0.8033 (mttt) REVERT: E 632 PHE cc_start: 0.8569 (m-10) cc_final: 0.7683 (m-80) REVERT: E 633 ARG cc_start: 0.8836 (mtm-85) cc_final: 0.8459 (tmm-80) REVERT: F 17 TYR cc_start: 0.8018 (m-80) cc_final: 0.7574 (m-80) REVERT: F 127 MET cc_start: 0.7003 (mtp) cc_final: 0.6581 (ptp) REVERT: F 146 ARG cc_start: 0.8511 (ttm110) cc_final: 0.7934 (ttm110) REVERT: F 162 ILE cc_start: 0.7932 (mm) cc_final: 0.7689 (mm) REVERT: F 233 MET cc_start: 0.7898 (tpt) cc_final: 0.7694 (tpt) REVERT: F 266 HIS cc_start: 0.7233 (t70) cc_final: 0.5878 (t70) REVERT: F 293 TYR cc_start: 0.6373 (m-10) cc_final: 0.5509 (m-10) REVERT: F 302 MET cc_start: 0.7071 (tpt) cc_final: 0.6273 (ppp) REVERT: F 330 GLU cc_start: 0.8380 (mt-10) cc_final: 0.7987 (mt-10) REVERT: F 340 ILE cc_start: 0.8596 (mm) cc_final: 0.8394 (mm) REVERT: F 341 TYR cc_start: 0.7406 (m-80) cc_final: 0.7031 (m-80) REVERT: F 343 HIS cc_start: 0.8469 (m90) cc_final: 0.8001 (m90) REVERT: F 345 ASP cc_start: 0.8902 (p0) cc_final: 0.8663 (p0) REVERT: F 347 LYS cc_start: 0.9260 (mtpp) cc_final: 0.8993 (mtpp) REVERT: F 348 LYS cc_start: 0.9052 (mttt) cc_final: 0.8557 (mttt) REVERT: F 388 SER cc_start: 0.8859 (t) cc_final: 0.8509 (p) REVERT: F 389 TYR cc_start: 0.8799 (t80) cc_final: 0.8142 (t80) REVERT: F 391 ASP cc_start: 0.8854 (t70) cc_final: 0.8621 (t0) REVERT: F 392 ARG cc_start: 0.8585 (mtm-85) cc_final: 0.8170 (mtm-85) REVERT: F 435 GLN cc_start: 0.7509 (mt0) cc_final: 0.6724 (pp30) REVERT: F 443 PHE cc_start: 0.8222 (t80) cc_final: 0.6764 (t80) REVERT: F 445 LYS cc_start: 0.8307 (mmtt) cc_final: 0.7968 (mmmm) REVERT: F 446 MET cc_start: 0.8280 (mtt) cc_final: 0.7753 (mtt) REVERT: F 454 ILE cc_start: 0.8906 (mm) cc_final: 0.8661 (mm) REVERT: F 456 GLU cc_start: 0.8809 (mt-10) cc_final: 0.8429 (mt-10) REVERT: F 458 MET cc_start: 0.8631 (mmp) cc_final: 0.7933 (mmt) REVERT: F 460 GLN cc_start: 0.7970 (mm110) cc_final: 0.7675 (tp-100) REVERT: F 508 LEU cc_start: 0.8962 (mt) cc_final: 0.8715 (mt) REVERT: F 510 ARG cc_start: 0.8465 (mmt180) cc_final: 0.7631 (mmm-85) REVERT: F 511 PHE cc_start: 0.7720 (m-80) cc_final: 0.7166 (m-80) REVERT: F 513 LEU cc_start: 0.8321 (mt) cc_final: 0.8114 (mt) REVERT: F 515 TRP cc_start: 0.8050 (m100) cc_final: 0.7843 (m100) REVERT: F 523 ARG cc_start: 0.8666 (mpp-170) cc_final: 0.8355 (mpp-170) REVERT: F 528 ARG cc_start: 0.8733 (tmt170) cc_final: 0.8062 (tmm160) REVERT: F 548 GLU cc_start: 0.8399 (pm20) cc_final: 0.8075 (pm20) REVERT: F 554 LEU cc_start: 0.8559 (mt) cc_final: 0.8351 (mt) REVERT: F 561 MET cc_start: 0.8666 (mtm) cc_final: 0.8156 (mtm) REVERT: F 562 CYS cc_start: 0.8851 (m) cc_final: 0.8545 (m) REVERT: F 577 ILE cc_start: 0.8794 (mt) cc_final: 0.8488 (mt) REVERT: F 583 GLU cc_start: 0.8793 (mt-10) cc_final: 0.7918 (mt-10) REVERT: F 584 MET cc_start: 0.8926 (ttp) cc_final: 0.8640 (ttp) REVERT: F 585 ARG cc_start: 0.8831 (tpt-90) cc_final: 0.7358 (ttm-80) REVERT: F 586 ARG cc_start: 0.8866 (ttp-170) cc_final: 0.8369 (ttp-110) REVERT: F 606 LEU cc_start: 0.8731 (mt) cc_final: 0.8220 (tp) REVERT: F 631 ARG cc_start: 0.8708 (ptm-80) cc_final: 0.8029 (ptm160) REVERT: F 633 MET cc_start: 0.8683 (tpp) cc_final: 0.8417 (tpp) REVERT: F 635 MET cc_start: 0.7967 (mtt) cc_final: 0.7170 (mtt) REVERT: F 637 LYS cc_start: 0.8775 (tttm) cc_final: 0.8513 (tttm) outliers start: 1 outliers final: 0 residues processed: 917 average time/residue: 0.4254 time to fit residues: 577.6808 Evaluate side-chains 872 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 872 time to evaluate : 2.509 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 297 optimal weight: 0.9990 chunk 271 optimal weight: 8.9990 chunk 289 optimal weight: 0.5980 chunk 174 optimal weight: 8.9990 chunk 125 optimal weight: 4.9990 chunk 227 optimal weight: 4.9990 chunk 88 optimal weight: 0.7980 chunk 261 optimal weight: 20.0000 chunk 273 optimal weight: 4.9990 chunk 288 optimal weight: 8.9990 chunk 189 optimal weight: 2.9990 overall best weight: 2.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 602 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 683 ASN ** B 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 649 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 694 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 21 GLN E 131 HIS ** E 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 423 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 286 GLN F 460 GLN ** F 566 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6753 moved from start: 0.7161 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 26229 Z= 0.234 Angle : 0.760 10.442 35345 Z= 0.399 Chirality : 0.046 0.225 4035 Planarity : 0.006 0.075 4565 Dihedral : 6.650 53.456 3563 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 26.18 Ramachandran Plot: Outliers : 0.44 % Allowed : 12.25 % Favored : 87.31 % Rotamer: Outliers : 0.00 % Allowed : 0.70 % Favored : 99.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.26 % 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: -2.50 (0.14), residues: 3175 helix: -0.41 (0.15), residues: 1217 sheet: -2.54 (0.22), residues: 430 loop : -2.44 (0.16), residues: 1528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 379 HIS 0.013 0.001 HIS E 131 PHE 0.035 0.002 PHE D 533 TYR 0.034 0.002 TYR E 401 ARG 0.012 0.001 ARG F 165 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 926 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 926 time to evaluate : 2.723 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 4 GLU cc_start: 0.8999 (mp0) cc_final: 0.8711 (pm20) REVERT: A 8 ARG cc_start: 0.9106 (mtp180) cc_final: 0.8527 (ttp-110) REVERT: A 57 PHE cc_start: 0.8744 (m-10) cc_final: 0.8484 (m-10) REVERT: A 114 GLN cc_start: 0.8328 (mp10) cc_final: 0.8072 (mp10) REVERT: A 207 ILE cc_start: 0.8457 (mm) cc_final: 0.8031 (tp) REVERT: A 273 MET cc_start: 0.9178 (mpp) cc_final: 0.8918 (mpp) REVERT: A 296 TYR cc_start: 0.7353 (t80) cc_final: 0.7066 (t80) REVERT: A 303 ARG cc_start: 0.8428 (ttm-80) cc_final: 0.8152 (ttm-80) REVERT: A 305 LEU cc_start: 0.9061 (mt) cc_final: 0.8701 (mt) REVERT: A 332 CYS cc_start: 0.6919 (t) cc_final: 0.6165 (t) REVERT: A 347 GLU cc_start: 0.8558 (pt0) cc_final: 0.7831 (pp20) REVERT: A 352 ARG cc_start: 0.7057 (mmt180) cc_final: 0.6570 (tpm170) REVERT: A 357 THR cc_start: 0.8403 (m) cc_final: 0.7946 (p) REVERT: A 369 TYR cc_start: 0.7753 (p90) cc_final: 0.6965 (p90) REVERT: A 370 VAL cc_start: 0.8632 (p) cc_final: 0.8401 (p) REVERT: A 373 HIS cc_start: 0.7738 (m-70) cc_final: 0.7364 (m-70) REVERT: A 382 GLU cc_start: 0.7848 (mp0) cc_final: 0.6793 (mp0) REVERT: A 414 MET cc_start: 0.8896 (ppp) cc_final: 0.8572 (ppp) REVERT: A 416 GLN cc_start: 0.8455 (mm-40) cc_final: 0.7869 (mm-40) REVERT: A 417 GLN cc_start: 0.8934 (mt0) cc_final: 0.8442 (mp10) REVERT: A 450 SER cc_start: 0.8228 (p) cc_final: 0.7903 (t) REVERT: A 453 PHE cc_start: 0.8291 (t80) cc_final: 0.7910 (t80) REVERT: A 483 GLU cc_start: 0.8860 (tt0) cc_final: 0.8562 (tt0) REVERT: A 484 MET cc_start: 0.8610 (mtp) cc_final: 0.7361 (mtp) REVERT: A 485 LEU cc_start: 0.8483 (mp) cc_final: 0.7720 (mp) REVERT: A 488 PHE cc_start: 0.8338 (m-10) cc_final: 0.7711 (m-80) REVERT: A 495 ARG cc_start: 0.8678 (tpm170) cc_final: 0.8249 (tpm170) REVERT: A 539 GLU cc_start: 0.8120 (mt-10) cc_final: 0.7641 (mp0) REVERT: A 548 MET cc_start: 0.7706 (ptt) cc_final: 0.7379 (ptt) REVERT: A 555 LYS cc_start: 0.8809 (tmtt) cc_final: 0.8389 (ttpp) REVERT: A 561 ARG cc_start: 0.8563 (ttt180) cc_final: 0.7971 (ttt180) REVERT: A 565 MET cc_start: 0.7210 (mtm) cc_final: 0.6921 (mtm) REVERT: A 576 HIS cc_start: 0.9154 (m90) cc_final: 0.8850 (m90) REVERT: A 580 MET cc_start: 0.8822 (ttm) cc_final: 0.8392 (tmm) REVERT: A 581 ILE cc_start: 0.9018 (mt) cc_final: 0.8452 (mt) REVERT: A 582 ARG cc_start: 0.8129 (mtm-85) cc_final: 0.7418 (ptp-110) REVERT: A 583 MET cc_start: 0.8115 (mtt) cc_final: 0.7195 (mtt) REVERT: A 598 GLU cc_start: 0.8609 (pm20) cc_final: 0.8335 (mp0) REVERT: A 608 MET cc_start: 0.8696 (mmm) cc_final: 0.7939 (mmm) REVERT: A 609 LEU cc_start: 0.9131 (mp) cc_final: 0.8858 (mt) REVERT: A 612 PHE cc_start: 0.8916 (m-80) cc_final: 0.8496 (m-80) REVERT: A 616 GLN cc_start: 0.8003 (tt0) cc_final: 0.7500 (tt0) REVERT: A 618 PHE cc_start: 0.8220 (p90) cc_final: 0.7843 (p90) REVERT: A 680 ARG cc_start: 0.7893 (mmt-90) cc_final: 0.7539 (mmp80) REVERT: B 35 ASN cc_start: 0.7272 (p0) cc_final: 0.7072 (p0) REVERT: B 43 PHE cc_start: 0.7504 (t80) cc_final: 0.7189 (t80) REVERT: B 87 PHE cc_start: 0.7766 (m-80) cc_final: 0.7217 (m-80) REVERT: B 100 LYS cc_start: 0.7907 (mppt) cc_final: 0.7387 (mppt) REVERT: B 160 TYR cc_start: 0.7603 (m-80) cc_final: 0.7169 (m-80) REVERT: B 170 GLU cc_start: 0.8350 (pt0) cc_final: 0.8128 (pt0) REVERT: B 171 MET cc_start: 0.8781 (ttp) cc_final: 0.8419 (ttp) REVERT: B 185 ASP cc_start: 0.7933 (m-30) cc_final: 0.7682 (m-30) REVERT: B 228 ILE cc_start: 0.8938 (tt) cc_final: 0.8597 (pt) REVERT: B 234 GLN cc_start: 0.7464 (mm-40) cc_final: 0.7213 (tp-100) REVERT: B 250 LYS cc_start: 0.8991 (mtmt) cc_final: 0.8721 (mtmt) REVERT: B 264 ASP cc_start: 0.8241 (m-30) cc_final: 0.7799 (m-30) REVERT: B 265 GLN cc_start: 0.8602 (mm-40) cc_final: 0.7824 (mm-40) REVERT: B 268 LYS cc_start: 0.7971 (mttt) cc_final: 0.7570 (mttt) REVERT: B 277 HIS cc_start: 0.8453 (m90) cc_final: 0.8234 (m90) REVERT: B 284 ILE cc_start: 0.9102 (mt) cc_final: 0.8882 (mt) REVERT: B 285 LEU cc_start: 0.8959 (tp) cc_final: 0.8616 (tp) REVERT: B 286 CYS cc_start: 0.8902 (m) cc_final: 0.8626 (m) REVERT: B 365 MET cc_start: 0.7941 (mpp) cc_final: 0.7467 (mmp) REVERT: B 369 ASP cc_start: 0.8689 (t70) cc_final: 0.8464 (t0) REVERT: B 376 ASP cc_start: 0.7304 (t0) cc_final: 0.6881 (t0) REVERT: B 377 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7015 (mt-10) REVERT: B 380 LYS cc_start: 0.8820 (tttm) cc_final: 0.8495 (tttt) REVERT: B 381 MET cc_start: 0.8566 (mtp) cc_final: 0.7810 (mtp) REVERT: B 384 MET cc_start: 0.8895 (ptp) cc_final: 0.8531 (ppp) REVERT: B 385 ASP cc_start: 0.8515 (m-30) cc_final: 0.7857 (m-30) REVERT: B 395 GLN cc_start: 0.8698 (mt0) cc_final: 0.8473 (mt0) REVERT: B 397 ARG cc_start: 0.7512 (mtp180) cc_final: 0.7204 (mtp180) REVERT: B 402 LYS cc_start: 0.9016 (tptm) cc_final: 0.8707 (tptm) REVERT: B 450 PHE cc_start: 0.8563 (m-80) cc_final: 0.8048 (m-80) REVERT: B 467 HIS cc_start: 0.8196 (t70) cc_final: 0.7641 (t70) REVERT: B 534 PHE cc_start: 0.7989 (m-80) cc_final: 0.7639 (m-80) REVERT: B 536 LYS cc_start: 0.9066 (mttt) cc_final: 0.8350 (ptmt) REVERT: B 540 HIS cc_start: 0.8709 (m90) cc_final: 0.8206 (m-70) REVERT: B 559 GLU cc_start: 0.8794 (mt-10) cc_final: 0.8526 (mt-10) REVERT: B 560 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7792 (mm-30) REVERT: B 561 TYR cc_start: 0.8237 (t80) cc_final: 0.7906 (t80) REVERT: B 563 ARG cc_start: 0.8869 (ptt-90) cc_final: 0.8576 (mtm-85) REVERT: B 585 LEU cc_start: 0.8967 (mt) cc_final: 0.8600 (mt) REVERT: B 586 GLU cc_start: 0.8644 (tp30) cc_final: 0.7848 (tp30) REVERT: B 602 LYS cc_start: 0.7792 (mptt) cc_final: 0.7504 (mmtp) REVERT: B 605 ASP cc_start: 0.8534 (t0) cc_final: 0.7308 (m-30) REVERT: B 608 ASP cc_start: 0.8446 (m-30) cc_final: 0.8039 (t0) REVERT: B 610 GLU cc_start: 0.7545 (tt0) cc_final: 0.7075 (tm-30) REVERT: B 614 GLU cc_start: 0.8304 (mm-30) cc_final: 0.7346 (mm-30) REVERT: B 617 GLN cc_start: 0.8503 (mt0) cc_final: 0.8019 (mt0) REVERT: C 17 PHE cc_start: 0.7422 (t80) cc_final: 0.6996 (t80) REVERT: C 78 ILE cc_start: 0.8165 (pt) cc_final: 0.7877 (mp) REVERT: C 80 TYR cc_start: 0.7195 (m-80) cc_final: 0.6598 (m-80) REVERT: C 85 ILE cc_start: 0.8829 (mm) cc_final: 0.8354 (mm) REVERT: C 88 PHE cc_start: 0.7779 (m-80) cc_final: 0.7348 (m-80) REVERT: C 90 MET cc_start: 0.8627 (mtm) cc_final: 0.8331 (ptp) REVERT: C 130 ILE cc_start: 0.8396 (mt) cc_final: 0.7663 (tt) REVERT: C 142 ARG cc_start: 0.7985 (ptp-170) cc_final: 0.7700 (ptp-170) REVERT: C 152 GLU cc_start: 0.8201 (mp0) cc_final: 0.7979 (tp30) REVERT: C 162 HIS cc_start: 0.7413 (t-90) cc_final: 0.7120 (t-90) REVERT: C 188 MET cc_start: 0.7785 (tmm) cc_final: 0.7522 (tmm) REVERT: C 202 MET cc_start: 0.7626 (mmm) cc_final: 0.7379 (mmm) REVERT: C 245 TYR cc_start: 0.8290 (t80) cc_final: 0.7834 (t80) REVERT: C 246 ARG cc_start: 0.8450 (mmt180) cc_final: 0.7786 (mmt180) REVERT: C 268 ASP cc_start: 0.7842 (m-30) cc_final: 0.7617 (m-30) REVERT: C 299 LEU cc_start: 0.8926 (tp) cc_final: 0.8712 (tp) REVERT: C 301 LYS cc_start: 0.9153 (mttt) cc_final: 0.8580 (mtmm) REVERT: C 302 GLU cc_start: 0.8609 (tp30) cc_final: 0.8144 (tp30) REVERT: C 306 LYS cc_start: 0.8233 (mttt) cc_final: 0.7384 (mtpt) REVERT: C 311 GLU cc_start: 0.9049 (pm20) cc_final: 0.8807 (pm20) REVERT: C 312 ARG cc_start: 0.7977 (mtt180) cc_final: 0.7599 (mtt180) REVERT: C 317 LEU cc_start: 0.8512 (mt) cc_final: 0.8234 (mt) REVERT: C 322 TYR cc_start: 0.7322 (t80) cc_final: 0.5770 (t80) REVERT: C 326 ASP cc_start: 0.8301 (m-30) cc_final: 0.8011 (m-30) REVERT: C 328 LYS cc_start: 0.8980 (mttt) cc_final: 0.8051 (mttt) REVERT: C 329 LYS cc_start: 0.8912 (mttt) cc_final: 0.8507 (ptpt) REVERT: C 331 ILE cc_start: 0.8787 (mm) cc_final: 0.8578 (mm) REVERT: C 372 GLN cc_start: 0.8706 (mm110) cc_final: 0.8223 (mm-40) REVERT: C 410 GLN cc_start: 0.8463 (mm110) cc_final: 0.8014 (mp10) REVERT: C 423 CYS cc_start: 0.8336 (m) cc_final: 0.7975 (m) REVERT: C 424 ILE cc_start: 0.8435 (mt) cc_final: 0.8229 (mt) REVERT: C 425 ASP cc_start: 0.7636 (t0) cc_final: 0.7248 (t0) REVERT: C 426 GLU cc_start: 0.7572 (mt-10) cc_final: 0.6779 (mt-10) REVERT: C 430 MET cc_start: 0.8450 (mmm) cc_final: 0.7871 (mmm) REVERT: C 435 ARG cc_start: 0.8048 (ttp-170) cc_final: 0.7606 (ttp80) REVERT: C 438 LEU cc_start: 0.8878 (mt) cc_final: 0.8323 (mt) REVERT: C 442 MET cc_start: 0.8779 (mpp) cc_final: 0.8465 (mpp) REVERT: C 444 GLN cc_start: 0.8207 (mm-40) cc_final: 0.7906 (tp40) REVERT: C 447 LEU cc_start: 0.7577 (tt) cc_final: 0.6608 (tt) REVERT: C 459 ASN cc_start: 0.7943 (m-40) cc_final: 0.7737 (t0) REVERT: C 512 ARG cc_start: 0.8778 (mtt180) cc_final: 0.7915 (ptp-110) REVERT: C 513 LEU cc_start: 0.8744 (tp) cc_final: 0.8429 (mt) REVERT: C 516 HIS cc_start: 0.8678 (t70) cc_final: 0.8178 (t70) REVERT: C 521 TYR cc_start: 0.6153 (m-80) cc_final: 0.5447 (m-80) REVERT: C 535 MET cc_start: 0.8077 (ppp) cc_final: 0.7802 (tmm) REVERT: C 541 TYR cc_start: 0.8890 (t80) cc_final: 0.8039 (t80) REVERT: C 549 ILE cc_start: 0.8518 (mm) cc_final: 0.7792 (tp) REVERT: C 584 GLN cc_start: 0.8374 (mp10) cc_final: 0.8037 (mp10) REVERT: C 586 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7924 (mt-10) REVERT: C 603 LYS cc_start: 0.8092 (ptpt) cc_final: 0.7868 (ptpt) REVERT: C 613 LYS cc_start: 0.8850 (pptt) cc_final: 0.8383 (pttt) REVERT: C 616 HIS cc_start: 0.8794 (t70) cc_final: 0.8234 (t70) REVERT: C 617 ARG cc_start: 0.8825 (ttp-170) cc_final: 0.7999 (ptp-170) REVERT: C 618 GLU cc_start: 0.8690 (mm-30) cc_final: 0.7906 (mm-30) REVERT: C 621 LYS cc_start: 0.9133 (mtmt) cc_final: 0.8563 (mttm) REVERT: D 65 GLU cc_start: 0.8821 (mt-10) cc_final: 0.8518 (pm20) REVERT: D 66 HIS cc_start: 0.7227 (m90) cc_final: 0.6688 (m-70) REVERT: D 69 LEU cc_start: 0.8375 (tp) cc_final: 0.8093 (tp) REVERT: D 72 GLU cc_start: 0.8085 (mm-30) cc_final: 0.7769 (pt0) REVERT: D 289 GLU cc_start: 0.8392 (mt-10) cc_final: 0.7701 (mp0) REVERT: D 293 PHE cc_start: 0.8975 (t80) cc_final: 0.8569 (t80) REVERT: D 303 TYR cc_start: 0.8510 (t80) cc_final: 0.8076 (t80) REVERT: D 308 LYS cc_start: 0.8898 (mmpt) cc_final: 0.8575 (mmmt) REVERT: D 347 ASN cc_start: 0.6313 (m-40) cc_final: 0.5892 (t0) REVERT: D 351 LEU cc_start: 0.8159 (mt) cc_final: 0.7929 (mt) REVERT: D 363 LYS cc_start: 0.7985 (mttt) cc_final: 0.7637 (mmtm) REVERT: D 366 GLU cc_start: 0.7797 (tt0) cc_final: 0.6907 (tp30) REVERT: D 390 MET cc_start: 0.8373 (tpp) cc_final: 0.7877 (tpp) REVERT: D 399 ILE cc_start: 0.6230 (mt) cc_final: 0.6017 (mt) REVERT: D 405 MET cc_start: 0.8519 (mtp) cc_final: 0.7978 (mtp) REVERT: D 486 ASP cc_start: 0.8610 (t0) cc_final: 0.7658 (m-30) REVERT: D 533 PHE cc_start: 0.7588 (m-80) cc_final: 0.7370 (m-80) REVERT: D 551 GLU cc_start: 0.8865 (mt-10) cc_final: 0.8554 (mt-10) REVERT: D 552 LYS cc_start: 0.8905 (tptp) cc_final: 0.8594 (tppt) REVERT: D 560 MET cc_start: 0.9030 (tpp) cc_final: 0.8740 (tmm) REVERT: D 589 ARG cc_start: 0.7634 (mtt90) cc_final: 0.7407 (mtm110) REVERT: D 649 GLN cc_start: 0.8921 (mt0) cc_final: 0.8568 (mt0) REVERT: D 654 PHE cc_start: 0.6750 (t80) cc_final: 0.6297 (t80) REVERT: D 669 PHE cc_start: 0.8079 (m-80) cc_final: 0.7683 (m-80) REVERT: D 672 GLN cc_start: 0.8020 (mp10) cc_final: 0.7805 (pm20) REVERT: D 696 MET cc_start: 0.6415 (ppp) cc_final: 0.6203 (ppp) REVERT: E 13 PHE cc_start: 0.8802 (m-80) cc_final: 0.8417 (m-80) REVERT: E 16 PHE cc_start: 0.8536 (t80) cc_final: 0.8203 (t80) REVERT: E 58 LEU cc_start: 0.8888 (mt) cc_final: 0.8484 (mt) REVERT: E 63 GLN cc_start: 0.8266 (tt0) cc_final: 0.7492 (tm-30) REVERT: E 72 TYR cc_start: 0.8200 (m-80) cc_final: 0.7408 (m-80) REVERT: E 77 LEU cc_start: 0.8003 (tp) cc_final: 0.7765 (tp) REVERT: E 123 GLN cc_start: 0.7793 (tt0) cc_final: 0.7531 (mm-40) REVERT: E 133 GLU cc_start: 0.8033 (mm-30) cc_final: 0.7680 (mp0) REVERT: E 145 GLN cc_start: 0.8180 (tt0) cc_final: 0.7776 (tt0) REVERT: E 156 LYS cc_start: 0.8707 (mttm) cc_final: 0.8020 (tmtt) REVERT: E 185 ASP cc_start: 0.8336 (t70) cc_final: 0.7626 (t0) REVERT: E 186 PHE cc_start: 0.7779 (p90) cc_final: 0.7515 (p90) REVERT: E 192 GLN cc_start: 0.8395 (pp30) cc_final: 0.7996 (pp30) REVERT: E 198 LEU cc_start: 0.8412 (mt) cc_final: 0.8141 (mt) REVERT: E 207 LEU cc_start: 0.8362 (mt) cc_final: 0.8054 (tp) REVERT: E 278 ARG cc_start: 0.7088 (ptt180) cc_final: 0.6687 (ptt-90) REVERT: E 318 GLU cc_start: 0.8780 (mt-10) cc_final: 0.8429 (mt-10) REVERT: E 319 LYS cc_start: 0.9030 (mttt) cc_final: 0.8462 (mttp) REVERT: E 321 PHE cc_start: 0.8648 (t80) cc_final: 0.8232 (t80) REVERT: E 322 GLU cc_start: 0.8782 (mm-30) cc_final: 0.8475 (mt-10) REVERT: E 323 MET cc_start: 0.8785 (mmm) cc_final: 0.8425 (mmm) REVERT: E 328 ASN cc_start: 0.8509 (t0) cc_final: 0.8307 (t0) REVERT: E 330 TYR cc_start: 0.7973 (p90) cc_final: 0.7281 (p90) REVERT: E 334 CYS cc_start: 0.9016 (m) cc_final: 0.8726 (m) REVERT: E 338 PHE cc_start: 0.8548 (m-10) cc_final: 0.8343 (m-10) REVERT: E 348 LYS cc_start: 0.8758 (pttt) cc_final: 0.8387 (mtmm) REVERT: E 352 LEU cc_start: 0.8998 (tp) cc_final: 0.8619 (tp) REVERT: E 356 PHE cc_start: 0.7896 (m-10) cc_final: 0.7462 (m-10) REVERT: E 372 ASP cc_start: 0.7240 (m-30) cc_final: 0.6970 (m-30) REVERT: E 374 ASN cc_start: 0.8966 (t0) cc_final: 0.8325 (t0) REVERT: E 376 CYS cc_start: 0.8887 (p) cc_final: 0.6951 (p) REVERT: E 393 GLU cc_start: 0.8716 (mm-30) cc_final: 0.8416 (mm-30) REVERT: E 398 ARG cc_start: 0.7515 (mmt-90) cc_final: 0.6868 (mmp80) REVERT: E 432 LEU cc_start: 0.8803 (tp) cc_final: 0.8474 (tp) REVERT: E 433 MET cc_start: 0.8072 (mtp) cc_final: 0.7457 (mtp) REVERT: E 444 GLU cc_start: 0.7784 (tt0) cc_final: 0.7111 (tt0) REVERT: E 456 ILE cc_start: 0.8586 (tt) cc_final: 0.8124 (tt) REVERT: E 457 HIS cc_start: 0.8377 (t70) cc_final: 0.8026 (t70) REVERT: E 460 MET cc_start: 0.8746 (mtp) cc_final: 0.8256 (mtp) REVERT: E 473 LYS cc_start: 0.8632 (mttm) cc_final: 0.8330 (mmtm) REVERT: E 479 ARG cc_start: 0.7564 (mmt180) cc_final: 0.7204 (mtm-85) REVERT: E 510 MET cc_start: 0.8582 (ptm) cc_final: 0.8042 (ptm) REVERT: E 513 PHE cc_start: 0.7692 (m-80) cc_final: 0.6707 (m-80) REVERT: E 516 PHE cc_start: 0.7541 (m-80) cc_final: 0.7143 (m-80) REVERT: E 517 PHE cc_start: 0.7966 (m-80) cc_final: 0.7678 (m-80) REVERT: E 534 ARG cc_start: 0.8957 (ttt180) cc_final: 0.8329 (ttt180) REVERT: E 535 ILE cc_start: 0.9010 (mt) cc_final: 0.8524 (mm) REVERT: E 539 HIS cc_start: 0.8605 (m170) cc_final: 0.8311 (m170) REVERT: E 550 TYR cc_start: 0.6952 (p90) cc_final: 0.6419 (p90) REVERT: E 555 ILE cc_start: 0.8780 (tt) cc_final: 0.8487 (pt) REVERT: E 557 ARG cc_start: 0.8801 (mmp80) cc_final: 0.8471 (mmp80) REVERT: E 561 PHE cc_start: 0.8483 (m-80) cc_final: 0.7780 (m-80) REVERT: E 568 LYS cc_start: 0.8620 (ptmt) cc_final: 0.8189 (ptmt) REVERT: E 576 PHE cc_start: 0.8600 (t80) cc_final: 0.7651 (t80) REVERT: E 577 ILE cc_start: 0.8631 (mt) cc_final: 0.8347 (mt) REVERT: E 579 GLU cc_start: 0.8791 (mt-10) cc_final: 0.8431 (mt-10) REVERT: E 581 TYR cc_start: 0.8015 (t80) cc_final: 0.7084 (t80) REVERT: E 585 ARG cc_start: 0.8340 (mmm160) cc_final: 0.7656 (mmt90) REVERT: E 602 ARG cc_start: 0.8134 (ttm-80) cc_final: 0.7606 (ttm-80) REVERT: E 605 GLU cc_start: 0.9017 (mt-10) cc_final: 0.8666 (mt-10) REVERT: E 614 MET cc_start: 0.8589 (mtt) cc_final: 0.8023 (mtm) REVERT: E 624 GLN cc_start: 0.8199 (mt0) cc_final: 0.7517 (mt0) REVERT: E 629 LYS cc_start: 0.8825 (mttt) cc_final: 0.8077 (mttt) REVERT: E 632 PHE cc_start: 0.8557 (m-10) cc_final: 0.7670 (m-80) REVERT: E 634 LEU cc_start: 0.8744 (tp) cc_final: 0.8521 (tp) REVERT: F 17 TYR cc_start: 0.7921 (m-80) cc_final: 0.7505 (m-80) REVERT: F 127 MET cc_start: 0.6983 (mtp) cc_final: 0.6722 (ptp) REVERT: F 146 ARG cc_start: 0.8502 (ttm110) cc_final: 0.7906 (ttm110) REVERT: F 162 ILE cc_start: 0.7983 (mm) cc_final: 0.7752 (mm) REVERT: F 170 LYS cc_start: 0.7252 (tttm) cc_final: 0.7022 (ptmt) REVERT: F 236 HIS cc_start: 0.6425 (t70) cc_final: 0.5804 (t70) REVERT: F 265 ASP cc_start: 0.7468 (p0) cc_final: 0.7235 (p0) REVERT: F 266 HIS cc_start: 0.7042 (t70) cc_final: 0.6302 (t70) REVERT: F 293 TYR cc_start: 0.6487 (m-10) cc_final: 0.5622 (m-10) REVERT: F 330 GLU cc_start: 0.8408 (mt-10) cc_final: 0.7996 (mt-10) REVERT: F 343 HIS cc_start: 0.8466 (m90) cc_final: 0.7958 (m90) REVERT: F 345 ASP cc_start: 0.8852 (p0) cc_final: 0.8611 (p0) REVERT: F 348 LYS cc_start: 0.9052 (mttt) cc_final: 0.8521 (mttt) REVERT: F 385 GLN cc_start: 0.8126 (tp-100) cc_final: 0.7756 (tp-100) REVERT: F 388 SER cc_start: 0.8882 (t) cc_final: 0.8523 (p) REVERT: F 389 TYR cc_start: 0.8854 (t80) cc_final: 0.8083 (t80) REVERT: F 392 ARG cc_start: 0.8573 (mtm-85) cc_final: 0.8171 (mtm-85) REVERT: F 435 GLN cc_start: 0.7492 (mt0) cc_final: 0.6735 (pp30) REVERT: F 441 ASP cc_start: 0.7514 (t0) cc_final: 0.7241 (t0) REVERT: F 443 PHE cc_start: 0.8233 (t80) cc_final: 0.6741 (t80) REVERT: F 445 LYS cc_start: 0.8221 (mmtt) cc_final: 0.7904 (mmmm) REVERT: F 446 MET cc_start: 0.8325 (mtt) cc_final: 0.7769 (mtt) REVERT: F 454 ILE cc_start: 0.8925 (mm) cc_final: 0.8679 (mm) REVERT: F 456 GLU cc_start: 0.8831 (mt-10) cc_final: 0.8470 (mt-10) REVERT: F 458 MET cc_start: 0.8591 (mmp) cc_final: 0.7925 (mmt) REVERT: F 460 GLN cc_start: 0.8013 (mm-40) cc_final: 0.7685 (tp-100) REVERT: F 508 LEU cc_start: 0.8955 (mt) cc_final: 0.8715 (mt) REVERT: F 510 ARG cc_start: 0.8456 (mmt180) cc_final: 0.7675 (mmm-85) REVERT: F 511 PHE cc_start: 0.7638 (m-80) cc_final: 0.7058 (m-80) REVERT: F 515 TRP cc_start: 0.8060 (m100) cc_final: 0.7810 (m100) REVERT: F 523 ARG cc_start: 0.8706 (mpp-170) cc_final: 0.8378 (mpp-170) REVERT: F 528 ARG cc_start: 0.8761 (tmt170) cc_final: 0.8024 (tmm160) REVERT: F 529 LEU cc_start: 0.8564 (mp) cc_final: 0.7060 (mp) REVERT: F 547 PHE cc_start: 0.7635 (m-80) cc_final: 0.7368 (m-80) REVERT: F 548 GLU cc_start: 0.8414 (pm20) cc_final: 0.8092 (pm20) REVERT: F 561 MET cc_start: 0.8591 (mtm) cc_final: 0.8074 (mtm) REVERT: F 562 CYS cc_start: 0.8885 (m) cc_final: 0.8589 (m) REVERT: F 577 ILE cc_start: 0.8800 (mt) cc_final: 0.8456 (mt) REVERT: F 583 GLU cc_start: 0.8796 (mt-10) cc_final: 0.7930 (mt-10) REVERT: F 584 MET cc_start: 0.8935 (ttp) cc_final: 0.8639 (ttp) REVERT: F 585 ARG cc_start: 0.8840 (tpt-90) cc_final: 0.8613 (tpt-90) REVERT: F 586 ARG cc_start: 0.8884 (ttp-170) cc_final: 0.8370 (ttp-110) REVERT: F 606 LEU cc_start: 0.8740 (mt) cc_final: 0.8223 (tp) REVERT: F 628 GLU cc_start: 0.8331 (tp30) cc_final: 0.7525 (tp30) REVERT: F 631 ARG cc_start: 0.8737 (ptm-80) cc_final: 0.8024 (ptm-80) REVERT: F 633 MET cc_start: 0.8700 (tpp) cc_final: 0.8436 (tpp) REVERT: F 635 MET cc_start: 0.7959 (mtt) cc_final: 0.7270 (mtt) REVERT: F 637 LYS cc_start: 0.8784 (tttm) cc_final: 0.8522 (tttm) outliers start: 0 outliers final: 0 residues processed: 926 average time/residue: 0.4310 time to fit residues: 585.0098 Evaluate side-chains 863 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 863 time to evaluate : 2.909 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 305 optimal weight: 2.9990 chunk 186 optimal weight: 10.0000 chunk 145 optimal weight: 0.5980 chunk 212 optimal weight: 0.0050 chunk 320 optimal weight: 8.9990 chunk 295 optimal weight: 1.9990 chunk 255 optimal weight: 0.8980 chunk 26 optimal weight: 0.9980 chunk 197 optimal weight: 0.7980 chunk 156 optimal weight: 3.9990 chunk 202 optimal weight: 4.9990 overall best weight: 0.6594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 602 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 683 ASN ** B 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 435 ASN ** B 439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 469 ASN ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 694 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 10 GLN E 21 GLN ** E 131 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 453 GLN ** F 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 566 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6665 moved from start: 0.7504 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 26229 Z= 0.197 Angle : 0.746 10.401 35345 Z= 0.387 Chirality : 0.046 0.227 4035 Planarity : 0.006 0.110 4565 Dihedral : 6.326 49.133 3563 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 21.64 Ramachandran Plot: Outliers : 0.38 % Allowed : 10.83 % Favored : 88.79 % Rotamer: Outliers : 0.04 % Allowed : 0.49 % Favored : 99.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.23 % 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: -2.33 (0.15), residues: 3175 helix: -0.27 (0.15), residues: 1239 sheet: -2.41 (0.22), residues: 415 loop : -2.41 (0.15), residues: 1521 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 379 HIS 0.014 0.001 HIS A 576 PHE 0.035 0.002 PHE D 533 TYR 0.029 0.001 TYR F 178 ARG 0.013 0.001 ARG C 552 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6350 Ramachandran restraints generated. 3175 Oldfield, 0 Emsley, 3175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 921 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 920 time to evaluate : 2.947 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 4 GLU cc_start: 0.8988 (mp0) cc_final: 0.8738 (pm20) REVERT: A 8 ARG cc_start: 0.9110 (mtp180) cc_final: 0.8797 (tpm170) REVERT: A 36 ASN cc_start: 0.7882 (p0) cc_final: 0.7617 (m110) REVERT: A 57 PHE cc_start: 0.8719 (m-10) cc_final: 0.8462 (m-10) REVERT: A 114 GLN cc_start: 0.8340 (mp10) cc_final: 0.8054 (mp10) REVERT: A 252 ASN cc_start: 0.7775 (p0) cc_final: 0.7113 (p0) REVERT: A 273 MET cc_start: 0.9148 (mpp) cc_final: 0.8876 (mpp) REVERT: A 296 TYR cc_start: 0.7161 (t80) cc_final: 0.6953 (t80) REVERT: A 303 ARG cc_start: 0.8391 (ttm-80) cc_final: 0.8101 (ttm-80) REVERT: A 305 LEU cc_start: 0.9029 (mt) cc_final: 0.8657 (mt) REVERT: A 332 CYS cc_start: 0.6759 (t) cc_final: 0.6123 (t) REVERT: A 347 GLU cc_start: 0.8570 (pt0) cc_final: 0.7828 (pp20) REVERT: A 352 ARG cc_start: 0.7166 (mmt180) cc_final: 0.6599 (tpm170) REVERT: A 369 TYR cc_start: 0.7723 (p90) cc_final: 0.6844 (p90) REVERT: A 370 VAL cc_start: 0.8622 (p) cc_final: 0.8401 (p) REVERT: A 373 HIS cc_start: 0.7552 (m-70) cc_final: 0.7139 (m-70) REVERT: A 382 GLU cc_start: 0.7710 (mp0) cc_final: 0.6596 (mp0) REVERT: A 386 LEU cc_start: 0.8549 (mt) cc_final: 0.8333 (mt) REVERT: A 414 MET cc_start: 0.8824 (ppp) cc_final: 0.8494 (ppp) REVERT: A 416 GLN cc_start: 0.8320 (mm-40) cc_final: 0.7708 (mm-40) REVERT: A 417 GLN cc_start: 0.8840 (mt0) cc_final: 0.8310 (mp-120) REVERT: A 450 SER cc_start: 0.8065 (p) cc_final: 0.7803 (t) REVERT: A 453 PHE cc_start: 0.8252 (t80) cc_final: 0.7883 (t80) REVERT: A 483 GLU cc_start: 0.8853 (tt0) cc_final: 0.7553 (tt0) REVERT: A 484 MET cc_start: 0.8620 (mtp) cc_final: 0.7312 (mtp) REVERT: A 485 LEU cc_start: 0.8473 (mp) cc_final: 0.7736 (mp) REVERT: A 487 ARG cc_start: 0.8849 (mtt-85) cc_final: 0.8411 (mtt-85) REVERT: A 488 PHE cc_start: 0.8281 (m-10) cc_final: 0.7614 (m-80) REVERT: A 493 HIS cc_start: 0.8654 (m90) cc_final: 0.8306 (m90) REVERT: A 494 VAL cc_start: 0.8092 (t) cc_final: 0.7596 (t) REVERT: A 495 ARG cc_start: 0.8579 (tpm170) cc_final: 0.8156 (tpm170) REVERT: A 528 GLU cc_start: 0.8427 (mp0) cc_final: 0.6638 (tm-30) REVERT: A 548 MET cc_start: 0.7654 (ptt) cc_final: 0.7320 (ptt) REVERT: A 561 ARG cc_start: 0.8544 (ttt180) cc_final: 0.8005 (ttt180) REVERT: A 565 MET cc_start: 0.7057 (mtm) cc_final: 0.6760 (mtm) REVERT: A 575 ARG cc_start: 0.8411 (ttp80) cc_final: 0.8184 (tmm-80) REVERT: A 576 HIS cc_start: 0.9185 (m90) cc_final: 0.8460 (m90) REVERT: A 580 MET cc_start: 0.8775 (ttm) cc_final: 0.8059 (tmm) REVERT: A 581 ILE cc_start: 0.9007 (mt) cc_final: 0.8389 (mt) REVERT: A 582 ARG cc_start: 0.7880 (mtm-85) cc_final: 0.7144 (ttm110) REVERT: A 583 MET cc_start: 0.8139 (mtt) cc_final: 0.6872 (mtt) REVERT: A 598 GLU cc_start: 0.8559 (pm20) cc_final: 0.8304 (mp0) REVERT: A 607 VAL cc_start: 0.8943 (t) cc_final: 0.8567 (t) REVERT: A 608 MET cc_start: 0.8660 (mmm) cc_final: 0.8147 (mmt) REVERT: A 609 LEU cc_start: 0.9065 (mp) cc_final: 0.8846 (mt) REVERT: A 610 GLU cc_start: 0.8705 (mt-10) cc_final: 0.8107 (mp0) REVERT: A 612 PHE cc_start: 0.8928 (m-80) cc_final: 0.8490 (m-80) REVERT: A 616 GLN cc_start: 0.7844 (tt0) cc_final: 0.7368 (tt0) REVERT: A 618 PHE cc_start: 0.8093 (p90) cc_final: 0.7742 (p90) REVERT: A 680 ARG cc_start: 0.7919 (mmt-90) cc_final: 0.7601 (mmp80) REVERT: B 87 PHE cc_start: 0.7640 (m-80) cc_final: 0.7090 (m-80) REVERT: B 100 LYS cc_start: 0.7814 (mppt) cc_final: 0.7391 (mppt) REVERT: B 170 GLU cc_start: 0.8301 (pt0) cc_final: 0.8101 (pt0) REVERT: B 171 MET cc_start: 0.8779 (ttp) cc_final: 0.8419 (ttp) REVERT: B 185 ASP cc_start: 0.7955 (m-30) cc_final: 0.7683 (m-30) REVERT: B 227 LEU cc_start: 0.8645 (tp) cc_final: 0.8356 (tt) REVERT: B 228 ILE cc_start: 0.8906 (tt) cc_final: 0.8569 (pt) REVERT: B 233 LYS cc_start: 0.8152 (tptt) cc_final: 0.7679 (tptt) REVERT: B 250 LYS cc_start: 0.8960 (mtmt) cc_final: 0.8679 (mtmt) REVERT: B 264 ASP cc_start: 0.8234 (m-30) cc_final: 0.7764 (m-30) REVERT: B 265 GLN cc_start: 0.8615 (mm-40) cc_final: 0.7837 (mm-40) REVERT: B 268 LYS cc_start: 0.7918 (mttt) cc_final: 0.7502 (mttt) REVERT: B 277 HIS cc_start: 0.8449 (m90) cc_final: 0.8233 (m90) REVERT: B 284 ILE cc_start: 0.9071 (mt) cc_final: 0.8842 (mt) REVERT: B 285 LEU cc_start: 0.8817 (tp) cc_final: 0.8445 (tp) REVERT: B 286 CYS cc_start: 0.8821 (m) cc_final: 0.8449 (m) REVERT: B 365 MET cc_start: 0.7758 (mpp) cc_final: 0.7178 (mmp) REVERT: B 369 ASP cc_start: 0.8759 (t70) cc_final: 0.8423 (t0) REVERT: B 376 ASP cc_start: 0.7193 (t0) cc_final: 0.6803 (t0) REVERT: B 377 GLU cc_start: 0.7970 (mt-10) cc_final: 0.7111 (mt-10) REVERT: B 380 LYS cc_start: 0.8769 (tttm) cc_final: 0.8526 (tttt) REVERT: B 381 MET cc_start: 0.8445 (mtp) cc_final: 0.7746 (mtp) REVERT: B 384 MET cc_start: 0.8786 (ptp) cc_final: 0.8391 (ppp) REVERT: B 385 ASP cc_start: 0.8585 (m-30) cc_final: 0.7879 (m-30) REVERT: B 386 ARG cc_start: 0.9034 (ttm110) cc_final: 0.8598 (mtm-85) REVERT: B 393 MET cc_start: 0.8392 (ppp) cc_final: 0.8131 (ppp) REVERT: B 395 GLN cc_start: 0.8715 (mt0) cc_final: 0.8486 (mt0) REVERT: B 397 ARG cc_start: 0.7551 (mtp180) cc_final: 0.7234 (mtp180) REVERT: B 402 LYS cc_start: 0.8945 (tptm) cc_final: 0.8628 (tptm) REVERT: B 410 ASN cc_start: 0.7626 (t0) cc_final: 0.6839 (t0) REVERT: B 416 LEU cc_start: 0.8148 (tp) cc_final: 0.7948 (tp) REVERT: B 442 LEU cc_start: 0.8208 (mm) cc_final: 0.7696 (mm) REVERT: B 450 PHE cc_start: 0.8541 (m-80) cc_final: 0.8043 (m-80) REVERT: B 467 HIS cc_start: 0.8104 (t70) cc_final: 0.7180 (t70) REVERT: B 471 MET cc_start: 0.6917 (mmp) cc_final: 0.6661 (mmp) REVERT: B 534 PHE cc_start: 0.7762 (m-80) cc_final: 0.7387 (m-80) REVERT: B 536 LYS cc_start: 0.9008 (mttt) cc_final: 0.8296 (ptmt) REVERT: B 540 HIS cc_start: 0.8701 (m90) cc_final: 0.8194 (m-70) REVERT: B 559 GLU cc_start: 0.8765 (mt-10) cc_final: 0.8412 (mt-10) REVERT: B 560 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7700 (mm-30) REVERT: B 561 TYR cc_start: 0.8211 (t80) cc_final: 0.7876 (t80) REVERT: B 563 ARG cc_start: 0.8825 (ptt-90) cc_final: 0.8359 (mtm-85) REVERT: B 585 LEU cc_start: 0.8912 (mt) cc_final: 0.8552 (mt) REVERT: B 586 GLU cc_start: 0.8601 (tp30) cc_final: 0.7828 (tp30) REVERT: B 597 LYS cc_start: 0.8346 (mttm) cc_final: 0.8135 (mttm) REVERT: B 602 LYS cc_start: 0.7821 (mptt) cc_final: 0.7509 (mmtp) REVERT: B 608 ASP cc_start: 0.8388 (m-30) cc_final: 0.8009 (t0) REVERT: B 610 GLU cc_start: 0.7558 (tt0) cc_final: 0.7229 (mt-10) REVERT: B 614 GLU cc_start: 0.8215 (mm-30) cc_final: 0.7680 (mm-30) REVERT: C 17 PHE cc_start: 0.7311 (t80) cc_final: 0.6912 (t80) REVERT: C 78 ILE cc_start: 0.8030 (pt) cc_final: 0.7752 (mp) REVERT: C 80 TYR cc_start: 0.7102 (m-80) cc_final: 0.6517 (m-80) REVERT: C 85 ILE cc_start: 0.8816 (mm) cc_final: 0.8336 (mm) REVERT: C 88 PHE cc_start: 0.7792 (m-80) cc_final: 0.7329 (m-80) REVERT: C 90 MET cc_start: 0.8587 (mtm) cc_final: 0.8294 (ptp) REVERT: C 151 GLN cc_start: 0.7748 (tp40) cc_final: 0.7161 (tp40) REVERT: C 162 HIS cc_start: 0.7421 (t-90) cc_final: 0.7130 (t-90) REVERT: C 186 HIS cc_start: 0.7435 (m-70) cc_final: 0.6411 (m-70) REVERT: C 202 MET cc_start: 0.7494 (mmm) cc_final: 0.7212 (mmm) REVERT: C 228 ASP cc_start: 0.8555 (m-30) cc_final: 0.8347 (m-30) REVERT: C 246 ARG cc_start: 0.8355 (mmt180) cc_final: 0.7743 (mmt180) REVERT: C 299 LEU cc_start: 0.8902 (tp) cc_final: 0.8658 (tp) REVERT: C 301 LYS cc_start: 0.9184 (mttt) cc_final: 0.8575 (mtmm) REVERT: C 302 GLU cc_start: 0.8598 (tp30) cc_final: 0.7994 (tp30) REVERT: C 306 LYS cc_start: 0.8269 (mttt) cc_final: 0.7395 (mmmt) REVERT: C 311 GLU cc_start: 0.9044 (pm20) cc_final: 0.8785 (pm20) REVERT: C 312 ARG cc_start: 0.7939 (mtt180) cc_final: 0.7503 (mtt180) REVERT: C 317 LEU cc_start: 0.8531 (mt) cc_final: 0.8267 (mt) REVERT: C 322 TYR cc_start: 0.7408 (t80) cc_final: 0.7037 (t80) REVERT: C 326 ASP cc_start: 0.8314 (m-30) cc_final: 0.7986 (m-30) REVERT: C 328 LYS cc_start: 0.8958 (mttt) cc_final: 0.7997 (mttt) REVERT: C 329 LYS cc_start: 0.8889 (mttt) cc_final: 0.8448 (ptpt) REVERT: C 331 ILE cc_start: 0.8770 (mm) cc_final: 0.8548 (mm) REVERT: C 372 GLN cc_start: 0.8624 (mm110) cc_final: 0.8208 (mm-40) REVERT: C 385 SER cc_start: 0.5444 (t) cc_final: 0.5132 (m) REVERT: C 410 GLN cc_start: 0.8317 (mm110) cc_final: 0.7861 (mp10) REVERT: C 423 CYS cc_start: 0.8146 (m) cc_final: 0.7655 (m) REVERT: C 424 ILE cc_start: 0.8393 (mt) cc_final: 0.8185 (mt) REVERT: C 425 ASP cc_start: 0.7511 (t0) cc_final: 0.7107 (t0) REVERT: C 426 GLU cc_start: 0.7371 (mt-10) cc_final: 0.7096 (mt-10) REVERT: C 430 MET cc_start: 0.8297 (mmm) cc_final: 0.7772 (mmm) REVERT: C 435 ARG cc_start: 0.8011 (ttp-170) cc_final: 0.7671 (ttp80) REVERT: C 438 LEU cc_start: 0.8862 (mt) cc_final: 0.8312 (mt) REVERT: C 442 MET cc_start: 0.8737 (mpp) cc_final: 0.8438 (mpp) REVERT: C 443 GLU cc_start: 0.8306 (mt-10) cc_final: 0.7895 (mt-10) REVERT: C 444 GLN cc_start: 0.8116 (mm-40) cc_final: 0.7823 (tp40) REVERT: C 447 LEU cc_start: 0.7507 (tt) cc_final: 0.6588 (tt) REVERT: C 459 ASN cc_start: 0.7963 (m-40) cc_final: 0.7705 (t0) REVERT: C 495 PHE cc_start: 0.7049 (m-10) cc_final: 0.6815 (m-10) REVERT: C 511 ARG cc_start: 0.8351 (tmt-80) cc_final: 0.8050 (tpt90) REVERT: C 515 HIS cc_start: 0.8185 (t70) cc_final: 0.7785 (t70) REVERT: C 516 HIS cc_start: 0.8581 (t70) cc_final: 0.7929 (t70) REVERT: C 521 TYR cc_start: 0.6181 (m-80) cc_final: 0.5439 (m-80) REVERT: C 535 MET cc_start: 0.8035 (ppp) cc_final: 0.7755 (tmm) REVERT: C 541 TYR cc_start: 0.8841 (t80) cc_final: 0.8208 (t80) REVERT: C 549 ILE cc_start: 0.8450 (mm) cc_final: 0.7640 (tp) REVERT: C 550 MET cc_start: 0.8550 (ppp) cc_final: 0.8319 (ppp) REVERT: C 563 GLU cc_start: 0.8366 (mt-10) cc_final: 0.8087 (mt-10) REVERT: C 584 GLN cc_start: 0.8455 (mp10) cc_final: 0.8158 (mp10) REVERT: C 586 GLU cc_start: 0.8259 (mt-10) cc_final: 0.7890 (mt-10) REVERT: C 603 LYS cc_start: 0.8094 (ptpt) cc_final: 0.7826 (ptpt) REVERT: C 614 ARG cc_start: 0.8871 (ttp-170) cc_final: 0.8236 (tmm-80) REVERT: C 617 ARG cc_start: 0.8781 (ttp-170) cc_final: 0.8217 (mtm180) REVERT: C 618 GLU cc_start: 0.8654 (mm-30) cc_final: 0.8064 (mm-30) REVERT: D 65 GLU cc_start: 0.8755 (mt-10) cc_final: 0.8481 (pm20) REVERT: D 66 HIS cc_start: 0.7110 (m90) cc_final: 0.6553 (m-70) REVERT: D 69 LEU cc_start: 0.8396 (tp) cc_final: 0.8134 (tp) REVERT: D 72 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7768 (pt0) REVERT: D 203 LEU cc_start: 0.7679 (mt) cc_final: 0.7217 (tp) REVERT: D 289 GLU cc_start: 0.8319 (mt-10) cc_final: 0.7656 (mp0) REVERT: D 291 GLU cc_start: 0.8992 (mt-10) cc_final: 0.8411 (mm-30) REVERT: D 293 PHE cc_start: 0.8938 (t80) cc_final: 0.8577 (t80) REVERT: D 303 TYR cc_start: 0.8479 (t80) cc_final: 0.8006 (t80) REVERT: D 308 LYS cc_start: 0.8849 (mmpt) cc_final: 0.8524 (mmmt) REVERT: D 363 LYS cc_start: 0.7896 (mttt) cc_final: 0.7521 (mmtm) REVERT: D 366 GLU cc_start: 0.7780 (tt0) cc_final: 0.6871 (tp30) REVERT: D 390 MET cc_start: 0.8280 (tpp) cc_final: 0.7523 (tpp) REVERT: D 405 MET cc_start: 0.8556 (mtp) cc_final: 0.8005 (mtp) REVERT: D 429 ILE cc_start: 0.8923 (tt) cc_final: 0.8679 (pt) REVERT: D 486 ASP cc_start: 0.8495 (t0) cc_final: 0.7582 (m-30) REVERT: D 530 LEU cc_start: 0.8076 (mt) cc_final: 0.7863 (mt) REVERT: D 531 LYS cc_start: 0.8320 (mtpt) cc_final: 0.7948 (mttt) REVERT: D 540 LYS cc_start: 0.8695 (tmtt) cc_final: 0.8421 (tmtt) REVERT: D 551 GLU cc_start: 0.8849 (mt-10) cc_final: 0.8524 (mt-10) REVERT: D 552 LYS cc_start: 0.8920 (tptp) cc_final: 0.8717 (tppt) REVERT: D 560 MET cc_start: 0.8978 (tpp) cc_final: 0.8654 (tmm) REVERT: D 654 PHE cc_start: 0.6532 (t80) cc_final: 0.6085 (t80) REVERT: D 696 MET cc_start: 0.6295 (ppp) cc_final: 0.6057 (ppp) REVERT: E 13 PHE cc_start: 0.8801 (m-80) cc_final: 0.8328 (m-80) REVERT: E 16 PHE cc_start: 0.8514 (t80) cc_final: 0.8170 (t80) REVERT: E 63 GLN cc_start: 0.8163 (tt0) cc_final: 0.7392 (tm-30) REVERT: E 72 TYR cc_start: 0.8271 (m-80) cc_final: 0.7462 (m-80) REVERT: E 77 LEU cc_start: 0.7943 (tp) cc_final: 0.7714 (tp) REVERT: E 123 GLN cc_start: 0.7805 (tt0) cc_final: 0.7462 (mm-40) REVERT: E 133 GLU cc_start: 0.7709 (mm-30) cc_final: 0.7148 (mm-30) REVERT: E 145 GLN cc_start: 0.7896 (tt0) cc_final: 0.7506 (tt0) REVERT: E 156 LYS cc_start: 0.8575 (mttm) cc_final: 0.7944 (tmtt) REVERT: E 185 ASP cc_start: 0.8060 (t70) cc_final: 0.7399 (t0) REVERT: E 192 GLN cc_start: 0.8431 (pp30) cc_final: 0.8013 (pp30) REVERT: E 198 LEU cc_start: 0.8456 (mt) cc_final: 0.8167 (mt) REVERT: E 207 LEU cc_start: 0.8334 (mt) cc_final: 0.7970 (tp) REVERT: E 217 GLU cc_start: 0.6900 (mp0) cc_final: 0.6696 (mp0) REVERT: E 318 GLU cc_start: 0.8737 (mt-10) cc_final: 0.8381 (mt-10) REVERT: E 321 PHE cc_start: 0.8599 (t80) cc_final: 0.8170 (t80) REVERT: E 322 GLU cc_start: 0.8751 (mm-30) cc_final: 0.8435 (mt-10) REVERT: E 323 MET cc_start: 0.8750 (mmm) cc_final: 0.8365 (mmm) REVERT: E 327 LYS cc_start: 0.9240 (tppt) cc_final: 0.9006 (tppt) REVERT: E 330 TYR cc_start: 0.7838 (p90) cc_final: 0.7105 (p90) REVERT: E 333 LEU cc_start: 0.9197 (mt) cc_final: 0.8996 (mt) REVERT: E 334 CYS cc_start: 0.8944 (m) cc_final: 0.8683 (m) REVERT: E 348 LYS cc_start: 0.8700 (pttt) cc_final: 0.8347 (mtmm) REVERT: E 352 LEU cc_start: 0.8858 (tp) cc_final: 0.8394 (tp) REVERT: E 356 PHE cc_start: 0.7733 (m-10) cc_final: 0.7268 (m-10) REVERT: E 372 ASP cc_start: 0.7136 (m-30) cc_final: 0.6844 (m-30) REVERT: E 388 PHE cc_start: 0.7776 (t80) cc_final: 0.7149 (t80) REVERT: E 393 GLU cc_start: 0.8645 (mm-30) cc_final: 0.8138 (mm-30) REVERT: E 398 ARG cc_start: 0.7284 (mmt-90) cc_final: 0.6706 (mmp80) REVERT: E 401 TYR cc_start: 0.6074 (m-80) cc_final: 0.5693 (m-80) REVERT: E 418 ARG cc_start: 0.6555 (tpt-90) cc_final: 0.5443 (mmp-170) REVERT: E 432 LEU cc_start: 0.8637 (tp) cc_final: 0.8275 (tp) REVERT: E 433 MET cc_start: 0.7973 (mtp) cc_final: 0.7339 (mtp) REVERT: E 441 CYS cc_start: 0.7289 (p) cc_final: 0.5439 (p) REVERT: E 444 GLU cc_start: 0.7517 (tt0) cc_final: 0.6796 (tt0) REVERT: E 456 ILE cc_start: 0.8536 (tt) cc_final: 0.8152 (tt) REVERT: E 457 HIS cc_start: 0.8480 (t70) cc_final: 0.8040 (t70) REVERT: E 460 MET cc_start: 0.8633 (mtp) cc_final: 0.8179 (mtp) REVERT: E 463 GLN cc_start: 0.7505 (mp-120) cc_final: 0.6892 (mp10) REVERT: E 473 LYS cc_start: 0.8544 (mttm) cc_final: 0.8121 (mmtm) REVERT: E 510 MET cc_start: 0.8616 (ptm) cc_final: 0.7952 (ptm) REVERT: E 516 PHE cc_start: 0.7430 (m-80) cc_final: 0.7133 (m-80) REVERT: E 517 PHE cc_start: 0.7903 (m-80) cc_final: 0.7651 (m-80) REVERT: E 534 ARG cc_start: 0.8914 (ttt180) cc_final: 0.8357 (ttt180) REVERT: E 535 ILE cc_start: 0.8987 (mt) cc_final: 0.8492 (mm) REVERT: E 539 HIS cc_start: 0.8589 (m170) cc_final: 0.8316 (m170) REVERT: E 550 TYR cc_start: 0.6989 (p90) cc_final: 0.6533 (p90) REVERT: E 555 ILE cc_start: 0.8745 (tt) cc_final: 0.8508 (pt) REVERT: E 557 ARG cc_start: 0.8777 (mmp80) cc_final: 0.8389 (mmp80) REVERT: E 561 PHE cc_start: 0.8455 (m-80) cc_final: 0.7762 (m-80) REVERT: E 568 LYS cc_start: 0.8769 (ptmt) cc_final: 0.8340 (ptmt) REVERT: E 576 PHE cc_start: 0.8426 (t80) cc_final: 0.7512 (t80) REVERT: E 577 ILE cc_start: 0.8715 (mt) cc_final: 0.8438 (mt) REVERT: E 579 GLU cc_start: 0.8735 (mt-10) cc_final: 0.8354 (mt-10) REVERT: E 581 TYR cc_start: 0.7970 (t80) cc_final: 0.7156 (t80) REVERT: E 585 ARG cc_start: 0.8306 (mmm160) cc_final: 0.7636 (mmm-85) REVERT: E 602 ARG cc_start: 0.7976 (ttm-80) cc_final: 0.7451 (ttm-80) REVERT: E 605 GLU cc_start: 0.8987 (mt-10) cc_final: 0.8611 (mt-10) REVERT: E 624 GLN cc_start: 0.8087 (mt0) cc_final: 0.7463 (mt0) REVERT: E 629 LYS cc_start: 0.8858 (mttt) cc_final: 0.7982 (mttt) REVERT: E 632 PHE cc_start: 0.8457 (m-10) cc_final: 0.7606 (m-80) REVERT: F 17 TYR cc_start: 0.7921 (m-80) cc_final: 0.7462 (m-80) REVERT: F 146 ARG cc_start: 0.8482 (ttm110) cc_final: 0.7970 (ttm110) REVERT: F 147 GLU cc_start: 0.8333 (tp30) cc_final: 0.7776 (mm-30) REVERT: F 162 ILE cc_start: 0.7918 (mm) cc_final: 0.7677 (mm) REVERT: F 231 MET cc_start: 0.7737 (ttm) cc_final: 0.7528 (ttm) REVERT: F 233 MET cc_start: 0.7722 (tpt) cc_final: 0.7398 (tpt) REVERT: F 266 HIS cc_start: 0.6484 (t70) cc_final: 0.5974 (t70) REVERT: F 293 TYR cc_start: 0.6441 (m-10) cc_final: 0.6060 (m-10) REVERT: F 295 GLU cc_start: 0.7709 (mp0) cc_final: 0.7448 (pm20) REVERT: F 297 HIS cc_start: 0.6945 (m90) cc_final: 0.6562 (m90) REVERT: F 330 GLU cc_start: 0.8425 (mt-10) cc_final: 0.8025 (mt-10) REVERT: F 340 ILE cc_start: 0.8553 (mm) cc_final: 0.8334 (mm) REVERT: F 343 HIS cc_start: 0.8384 (m90) cc_final: 0.8012 (m90) REVERT: F 347 LYS cc_start: 0.9217 (mtpp) cc_final: 0.8533 (tptm) REVERT: F 374 CYS cc_start: 0.8023 (p) cc_final: 0.7806 (p) REVERT: F 385 GLN cc_start: 0.7991 (tp-100) cc_final: 0.7571 (tp-100) REVERT: F 388 SER cc_start: 0.8825 (t) cc_final: 0.8509 (p) REVERT: F 389 TYR cc_start: 0.8814 (t80) cc_final: 0.7966 (t80) REVERT: F 392 ARG cc_start: 0.8560 (mtm-85) cc_final: 0.8123 (ttp80) REVERT: F 441 ASP cc_start: 0.7434 (t0) cc_final: 0.7126 (t0) REVERT: F 443 PHE cc_start: 0.8198 (t80) cc_final: 0.6712 (t80) REVERT: F 445 LYS cc_start: 0.8193 (mmtt) cc_final: 0.7814 (mmmm) REVERT: F 446 MET cc_start: 0.8227 (mtt) cc_final: 0.7708 (mtt) REVERT: F 454 ILE cc_start: 0.8820 (mm) cc_final: 0.8542 (mm) REVERT: F 456 GLU cc_start: 0.8718 (mt-10) cc_final: 0.8329 (mt-10) REVERT: F 458 MET cc_start: 0.8479 (mmp) cc_final: 0.7792 (mmt) REVERT: F 460 GLN cc_start: 0.7754 (mm-40) cc_final: 0.7484 (mp10) REVERT: F 508 LEU cc_start: 0.8976 (mt) cc_final: 0.8734 (mt) REVERT: F 510 ARG cc_start: 0.8425 (mmt180) cc_final: 0.7616 (mmm-85) REVERT: F 511 PHE cc_start: 0.7568 (m-80) cc_final: 0.6996 (m-80) REVERT: F 523 ARG cc_start: 0.8616 (mpp-170) cc_final: 0.8288 (mpp-170) REVERT: F 526 ASP cc_start: 0.8751 (m-30) cc_final: 0.8537 (m-30) REVERT: F 528 ARG cc_start: 0.8686 (tmt170) cc_final: 0.8005 (tmm160) REVERT: F 547 PHE cc_start: 0.7637 (m-80) cc_final: 0.7352 (m-80) REVERT: F 548 GLU cc_start: 0.8377 (pm20) cc_final: 0.8102 (pm20) REVERT: F 561 MET cc_start: 0.8579 (mtm) cc_final: 0.8034 (mtm) REVERT: F 562 CYS cc_start: 0.8885 (m) cc_final: 0.8617 (m) REVERT: F 577 ILE cc_start: 0.8780 (mt) cc_final: 0.8427 (mt) REVERT: F 583 GLU cc_start: 0.8770 (mt-10) cc_final: 0.7885 (mt-10) REVERT: F 584 MET cc_start: 0.8912 (ttp) cc_final: 0.8608 (ttp) REVERT: F 586 ARG cc_start: 0.8816 (ttp-170) cc_final: 0.8266 (ttp-110) REVERT: F 606 LEU cc_start: 0.8690 (mt) cc_final: 0.8272 (tp) REVERT: F 631 ARG cc_start: 0.8692 (ptm-80) cc_final: 0.7910 (ptm160) REVERT: F 633 MET cc_start: 0.8652 (tpp) cc_final: 0.8431 (tpp) REVERT: F 635 MET cc_start: 0.7881 (mtt) cc_final: 0.7170 (mtt) REVERT: F 637 LYS cc_start: 0.8655 (tttm) cc_final: 0.8370 (tttm) outliers start: 1 outliers final: 0 residues processed: 921 average time/residue: 0.4333 time to fit residues: 585.9367 Evaluate side-chains 877 residues out of total 2840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 877 time to evaluate : 3.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 272 optimal weight: 0.8980 chunk 78 optimal weight: 3.9990 chunk 235 optimal weight: 0.7980 chunk 37 optimal weight: 0.0980 chunk 70 optimal weight: 0.9990 chunk 255 optimal weight: 0.7980 chunk 107 optimal weight: 6.9990 chunk 262 optimal weight: 4.9990 chunk 32 optimal weight: 5.9990 chunk 47 optimal weight: 2.9990 chunk 224 optimal weight: 2.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 111 HIS A 113 ASN A 441 ASN ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 390 HIS B 435 ASN ** B 439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 201 GLN C 234 GLN ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 649 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 694 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 21 GLN ** E 131 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 566 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4365 r_free = 0.4365 target = 0.164820 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3946 r_free = 0.3946 target = 0.129540 restraints weight = 61974.144| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.4010 r_free = 0.4010 target = 0.134591 restraints weight = 40295.306| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.4058 r_free = 0.4058 target = 0.138429 restraints weight = 28982.609| |-----------------------------------------------------------------------------| r_work (final): 0.4041 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6743 moved from start: 0.7754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 26229 Z= 0.190 Angle : 0.730 17.079 35345 Z= 0.377 Chirality : 0.046 0.220 4035 Planarity : 0.005 0.069 4565 Dihedral : 6.115 42.537 3563 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 20.85 Ramachandran Plot: Outliers : 0.35 % Allowed : 10.74 % Favored : 88.91 % Rotamer: Outliers : 0.07 % Allowed : 0.32 % Favored : 99.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.19 % 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: -2.27 (0.15), residues: 3175 helix: -0.14 (0.15), residues: 1224 sheet: -2.42 (0.22), residues: 432 loop : -2.40 (0.15), residues: 1519 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 379 HIS 0.027 0.001 HIS A 497 PHE 0.036 0.002 PHE D 533 TYR 0.028 0.001 TYR F 178 ARG 0.011 0.001 ARG E 182 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8916.88 seconds wall clock time: 158 minutes 54.96 seconds (9534.96 seconds total)