Starting phenix.real_space_refine on Thu Mar 5 22:21:38 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7w68_32326/03_2026/7w68_32326.cif Found real_map, /net/cci-nas-00/data/ceres_data/7w68_32326/03_2026/7w68_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/cci-nas-00/data/ceres_data/7w68_32326/03_2026/7w68_32326.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7w68_32326/03_2026/7w68_32326.map" model { file = "/net/cci-nas-00/data/ceres_data/7w68_32326/03_2026/7w68_32326.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7w68_32326/03_2026/7w68_32326.cif" } resolution = 4.4 write_initial_geo_file = False refinement { macro_cycles = 10 } 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. Time to flip 166 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/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: 5.50, per 1000 atoms: 0.21 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 - 3.00 Amino acid : True - 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.47 Conformation dependent library (CDL) restraints added in 1.2 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: 0.60 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: 4.93 Time building geometry restraints manager: 3.10 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: 0.00 - 7.95: 35110 7.95 - 15.90: 198 15.90 - 23.85: 28 23.85 - 31.80: 7 31.80 - 39.75: 2 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: 10 1.88 - 2.64: 1193 2.64 - 3.39: 40658 3.39 - 4.15: 66318 4.15 - 4.90: 112511 Nonbonded interactions: 220690 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 3.120 nonbonded pdb=" CG2 VAL B 109 " pdb=" O SER B 158 " model vdw 1.587 3.460 ... (remaining 220685 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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: 1.290 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: 0.470 Check model and map are aligned: 0.090 Set scattering table: 0.060 Process input model: 23.340 Find NCS groups from input model: 0.220 Set up NCS constraints: 0.050 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:1.470 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.010 Total: 27.030 ------------------------------------------------------------------------------- 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 26232 Z= 0.789 Angle : 1.730 39.750 35349 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 : 27.32 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. 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 ARG 0.022 0.001 ARG F 490 TYR 0.037 0.003 TYR E 401 PHE 0.073 0.003 PHE C 154 TRP 0.015 0.002 TRP F 515 HIS 0.022 0.002 HIS C 271 Details of bonding type rmsd covalent geometry : bond 0.01299 (26229) covalent geometry : angle 1.73039 (35345) SS BOND : bond 0.00179 ( 2) SS BOND : angle 1.86362 ( 4) hydrogen bonds : bond 0.38222 ( 916) hydrogen bonds : angle 10.99174 ( 2562) Misc. bond : bond 0.25338 ( 1) *********************** 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 to be fit. rotamer outliers: 85 poor density : 1007 time to evaluate : 1.007 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: A 2 ARG cc_start: 0.3991 (OUTLIER) cc_final: 0.2364 (mmt90) REVERT: A 4 GLU cc_start: 0.9140 (mp0) cc_final: 0.8836 (pm20) REVERT: A 187 ARG cc_start: 0.8186 (ttt180) cc_final: 0.7843 (ttt180) REVERT: A 191 SER cc_start: 0.6919 (m) cc_final: 0.6582 (t) REVERT: A 204 LYS cc_start: 0.8832 (mtmm) cc_final: 0.8485 (mtmm) REVERT: A 229 HIS cc_start: 0.8291 (m-70) cc_final: 0.8028 (m-70) REVERT: A 250 LEU cc_start: 0.8801 (mt) cc_final: 0.8357 (mt) REVERT: A 252 ASN cc_start: 0.8137 (m110) cc_final: 0.7877 (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: 0.8815 (ttp) REVERT: A 274 ILE cc_start: 0.9081 (mt) cc_final: 0.8864 (mt) REVERT: A 296 TYR cc_start: 0.7683 (t80) cc_final: 0.7220 (t80) REVERT: A 300 ASP cc_start: 0.8985 (p0) cc_final: 0.8598 (p0) REVERT: A 302 LYS cc_start: 0.9148 (mttt) cc_final: 0.8930 (mttt) REVERT: A 303 ARG cc_start: 0.8847 (ttm-80) cc_final: 0.8358 (ttm-80) REVERT: A 334 ASP cc_start: 0.6063 (OUTLIER) cc_final: 0.5069 (m-30) REVERT: A 347 GLU cc_start: 0.8155 (pt0) cc_final: 0.7604 (pt0) REVERT: A 357 THR cc_start: 0.8666 (m) cc_final: 0.8198 (p) REVERT: A 362 SER cc_start: 0.5721 (OUTLIER) cc_final: 0.5403 (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: 0.7087 (t0) REVERT: A 398 GLU cc_start: 0.7883 (mt-10) cc_final: 0.7415 (mt-10) REVERT: A 402 MET cc_start: 0.7697 (mtm) cc_final: 0.7483 (mtm) REVERT: A 412 GLU cc_start: 0.9255 (mt-10) cc_final: 0.8996 (mt-10) REVERT: A 414 MET cc_start: 0.9007 (mtm) cc_final: 0.8650 (tmm) REVERT: A 416 GLN cc_start: 0.9100 (mm-40) cc_final: 0.8528 (mm-40) REVERT: A 417 GLN cc_start: 0.8973 (mt0) cc_final: 0.8528 (mp10) REVERT: A 453 PHE cc_start: 0.8650 (t80) cc_final: 0.8414 (t80) REVERT: A 456 ASN cc_start: 0.8118 (t0) cc_final: 0.7536 (t0) REVERT: A 467 PHE cc_start: 0.7649 (m-80) cc_final: 0.6996 (m-80) REVERT: A 474 ARG cc_start: 0.4848 (OUTLIER) cc_final: 0.4555 (tpt-90) REVERT: A 484 MET cc_start: 0.8882 (mtp) cc_final: 0.8079 (mtp) REVERT: A 485 LEU cc_start: 0.8957 (mp) cc_final: 0.8435 (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: 0.8301 (tptp) REVERT: A 573 THR cc_start: 0.8461 (p) cc_final: 0.8247 (m) REVERT: A 578 GLU cc_start: 0.8894 (mt-10) cc_final: 0.8511 (mt-10) REVERT: A 580 MET cc_start: 0.8460 (ttm) cc_final: 0.7927 (ttm) REVERT: A 583 MET cc_start: 0.7056 (mtt) cc_final: 0.5820 (mtt) REVERT: A 585 GLU cc_start: 0.8731 (mt-10) cc_final: 0.8483 (mt-10) REVERT: A 603 MET cc_start: 0.7266 (mmm) cc_final: 0.7039 (mmm) REVERT: A 608 MET cc_start: 0.8926 (mmm) cc_final: 0.7620 (mmm) REVERT: A 612 PHE cc_start: 0.8976 (m-10) cc_final: 0.8520 (m-80) REVERT: A 616 GLN cc_start: 0.8087 (tp-100) cc_final: 0.7675 (tt0) REVERT: A 624 MET cc_start: 0.8430 (mmm) cc_final: 0.7925 (mmm) REVERT: B 97 ILE cc_start: 0.8582 (tt) cc_final: 0.7782 (tt) REVERT: B 171 MET cc_start: 0.8728 (ttp) cc_final: 0.8118 (tmm) REVERT: B 201 ARG cc_start: 0.7966 (mpt180) cc_final: 0.7645 (mpt180) REVERT: B 209 ARG cc_start: 0.8235 (mmm-85) cc_final: 0.7557 (mmm-85) REVERT: B 235 MET cc_start: 0.7199 (tpt) cc_final: 0.6823 (tpt) REVERT: B 250 LYS cc_start: 0.9151 (mttt) cc_final: 0.8930 (mtpt) REVERT: B 254 PHE cc_start: 0.8407 (m-10) cc_final: 0.8205 (m-80) REVERT: B 265 GLN cc_start: 0.8750 (mm-40) cc_final: 0.8325 (mm-40) REVERT: B 277 HIS cc_start: 0.8748 (m-70) cc_final: 0.8332 (m-70) REVERT: B 281 LYS cc_start: 0.8903 (mttt) cc_final: 0.8404 (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: 0.8078 (mp10) REVERT: B 321 LEU cc_start: 0.9152 (mt) cc_final: 0.8795 (mt) REVERT: B 350 THR cc_start: 0.8550 (p) cc_final: 0.8069 (t) REVERT: B 389 ILE cc_start: 0.8706 (tp) cc_final: 0.8469 (tp) REVERT: B 394 GLU cc_start: 0.8606 (mt-10) cc_final: 0.8122 (mt-10) REVERT: B 408 ARG cc_start: 0.7941 (mtm180) cc_final: 0.7534 (mtm110) REVERT: B 425 ARG cc_start: 0.4695 (OUTLIER) cc_final: 0.4361 (mmp80) REVERT: B 450 PHE cc_start: 0.8381 (m-80) cc_final: 0.8149 (m-80) REVERT: B 452 MET cc_start: 0.7775 (mpp) cc_final: 0.7025 (mpp) REVERT: B 471 MET cc_start: 0.6376 (tpp) cc_final: 0.6052 (tpp) REVERT: B 472 HIS cc_start: 0.7109 (t70) cc_final: 0.6876 (t70) REVERT: B 535 MET cc_start: 0.8275 (tmm) cc_final: 0.7868 (tmm) REVERT: B 536 LYS cc_start: 0.9073 (mttt) cc_final: 0.8730 (mmmt) REVERT: B 549 LEU cc_start: 0.8251 (mt) cc_final: 0.7997 (tt) REVERT: B 560 GLU cc_start: 0.8327 (mm-30) cc_final: 0.7167 (mm-30) REVERT: B 567 GLN cc_start: 0.8436 (tt0) cc_final: 0.8050 (tt0) REVERT: B 583 ARG cc_start: 0.8180 (ttm110) cc_final: 0.7974 (ttm170) REVERT: B 585 LEU cc_start: 0.8856 (mt) cc_final: 0.8540 (mt) REVERT: B 586 GLU cc_start: 0.8189 (tp30) cc_final: 0.7453 (tp30) REVERT: B 597 LYS cc_start: 0.8404 (mttm) cc_final: 0.7986 (ptpt) REVERT: B 610 GLU cc_start: 0.7593 (tt0) cc_final: 0.7180 (tm-30) REVERT: B 614 GLU cc_start: 0.8598 (mm-30) cc_final: 0.7696 (mm-30) REVERT: C 13 CYS cc_start: 0.6269 (p) cc_final: 0.6067 (p) REVERT: C 64 GLU cc_start: 0.6603 (OUTLIER) cc_final: 0.6167 (mm-30) REVERT: C 76 GLN cc_start: 0.8750 (mt0) cc_final: 0.8255 (mt0) REVERT: C 78 ILE cc_start: 0.8258 (pt) cc_final: 0.7975 (mm) REVERT: C 82 GLN cc_start: 0.8382 (tp40) cc_final: 0.7935 (tm-30) REVERT: C 85 ILE cc_start: 0.9023 (mm) cc_final: 0.8778 (mm) REVERT: C 90 MET cc_start: 0.8906 (mtm) cc_final: 0.8671 (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: 0.8026 (tt) REVERT: C 186 HIS cc_start: 0.9181 (m-70) cc_final: 0.8560 (m-70) REVERT: C 202 MET cc_start: 0.7739 (mmm) cc_final: 0.7363 (mmm) REVERT: C 219 HIS cc_start: 0.7749 (m170) cc_final: 0.7060 (m-70) REVERT: C 245 TYR cc_start: 0.8097 (t80) cc_final: 0.7832 (t80) REVERT: C 246 ARG cc_start: 0.8760 (mmt180) cc_final: 0.8184 (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: 0.7740 (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: 0.8335 (tp30) REVERT: C 325 GLU cc_start: 0.8107 (pm20) cc_final: 0.7468 (pm20) REVERT: C 326 ASP cc_start: 0.8288 (m-30) cc_final: 0.7798 (m-30) REVERT: C 328 LYS cc_start: 0.8872 (mttt) cc_final: 0.7879 (mttt) REVERT: C 329 LYS cc_start: 0.8829 (mttt) cc_final: 0.8565 (mttt) REVERT: C 335 LEU cc_start: 0.9224 (mt) cc_final: 0.9023 (mt) REVERT: C 367 LYS cc_start: 0.8445 (mtpt) cc_final: 0.8217 (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: 0.8227 (mm-40) REVERT: C 416 LEU cc_start: 0.9018 (mt) cc_final: 0.8636 (mt) REVERT: C 430 MET cc_start: 0.8336 (mmm) cc_final: 0.7806 (mmm) REVERT: C 438 LEU cc_start: 0.8637 (mt) cc_final: 0.8434 (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: 0.8248 (mm-40) REVERT: C 457 GLN cc_start: 0.7802 (mp10) cc_final: 0.7471 (mp10) REVERT: C 459 ASN cc_start: 0.7999 (m-40) cc_final: 0.7395 (m-40) REVERT: C 500 LEU cc_start: 0.7966 (mp) cc_final: 0.7656 (mp) REVERT: C 513 LEU cc_start: 0.8798 (tp) cc_final: 0.8592 (tp) REVERT: C 517 LEU cc_start: 0.9045 (mt) cc_final: 0.8647 (mt) REVERT: C 520 LEU cc_start: 0.8604 (tp) cc_final: 0.8401 (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: 0.8175 (mt-10) REVERT: C 589 ILE cc_start: 0.8322 (tt) cc_final: 0.7769 (tt) REVERT: C 593 GLU cc_start: 0.8124 (mt-10) cc_final: 0.7708 (mt-10) REVERT: C 610 GLU cc_start: 0.8561 (mt-10) cc_final: 0.8087 (tm-30) REVERT: C 617 ARG cc_start: 0.8854 (ttp-170) cc_final: 0.8392 (ttp-110) REVERT: C 621 LYS cc_start: 0.9106 (mtmt) cc_final: 0.8690 (mtmm) REVERT: D 65 GLU cc_start: 0.8821 (mt-10) cc_final: 0.8529 (pm20) REVERT: D 66 HIS cc_start: 0.7911 (m-70) cc_final: 0.7083 (m-70) REVERT: D 289 GLU cc_start: 0.8292 (mt-10) cc_final: 0.7831 (mp0) REVERT: D 291 GLU cc_start: 0.9025 (mt-10) cc_final: 0.8535 (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: 0.8385 (mp) REVERT: D 303 TYR cc_start: 0.8741 (t80) cc_final: 0.7944 (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: 0.7635 (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: 0.7517 (mtp) REVERT: D 417 GLU cc_start: 0.8813 (mt-10) cc_final: 0.8461 (mt-10) REVERT: D 429 ILE cc_start: 0.8754 (tt) cc_final: 0.8421 (pt) REVERT: D 430 HIS cc_start: 0.8433 (t70) cc_final: 0.8122 (t70) REVERT: D 435 GLN cc_start: 0.8835 (mm-40) cc_final: 0.8493 (mm-40) REVERT: D 452 ARG cc_start: 0.6835 (mtm180) cc_final: 0.6256 (mtp180) REVERT: D 456 LEU cc_start: 0.8337 (mt) cc_final: 0.8095 (mt) REVERT: D 485 PHE cc_start: 0.7113 (m-80) cc_final: 0.6755 (m-80) REVERT: D 529 LYS cc_start: 0.6980 (mmtp) cc_final: 0.6544 (mtpt) REVERT: D 530 LEU cc_start: 0.7882 (mt) cc_final: 0.7409 (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: 0.8784 (ptmm) REVERT: D 551 GLU cc_start: 0.8890 (mt-10) cc_final: 0.8662 (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: 0.8945 (mm) REVERT: D 559 ILE cc_start: 0.9129 (mt) cc_final: 0.8546 (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: 0.8504 (mt-10) REVERT: D 602 PHE cc_start: 0.8469 (p90) cc_final: 0.7902 (p90) REVERT: D 616 GLN cc_start: 0.8509 (tp40) cc_final: 0.8241 (tp40) REVERT: D 620 LEU cc_start: 0.8993 (mt) cc_final: 0.8791 (mt) REVERT: D 621 ASP cc_start: 0.8848 (m-30) cc_final: 0.8185 (t0) REVERT: D 638 GLU cc_start: 0.6682 (mm-30) cc_final: 0.5554 (tp30) REVERT: D 654 PHE cc_start: 0.7398 (t80) cc_final: 0.6802 (t80) REVERT: D 665 ILE cc_start: 0.8996 (tt) cc_final: 0.8689 (mm) REVERT: D 669 PHE cc_start: 0.8390 (m-80) cc_final: 0.8187 (m-80) REVERT: D 702 TYR cc_start: 0.7204 (t80) cc_final: 0.6877 (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: 0.8165 (t0) REVERT: E 105 LYS cc_start: 0.8576 (mmtt) cc_final: 0.8315 (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: 0.7189 (tt) REVERT: E 140 LEU cc_start: 0.8380 (OUTLIER) cc_final: 0.8114 (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: 0.6716 (t70) REVERT: E 156 LYS cc_start: 0.8593 (OUTLIER) cc_final: 0.8387 (mmmt) 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: 0.7664 (pt0) REVERT: E 194 THR cc_start: 0.8200 (m) cc_final: 0.7363 (p) REVERT: E 197 GLU cc_start: 0.8427 (mt-10) cc_final: 0.8198 (tm-30) REVERT: E 198 LEU cc_start: 0.8408 (mt) cc_final: 0.8171 (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: 0.7963 (t0) REVERT: E 275 LEU cc_start: 0.8202 (OUTLIER) cc_final: 0.6987 (mm) REVERT: E 279 LEU cc_start: 0.6206 (OUTLIER) cc_final: 0.2508 (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: 0.8653 (mm-30) REVERT: E 323 MET cc_start: 0.9091 (mmm) cc_final: 0.8687 (mmm) REVERT: E 327 LYS cc_start: 0.9116 (tttt) cc_final: 0.8899 (ttmm) REVERT: E 329 LEU cc_start: 0.9300 (tp) cc_final: 0.9004 (tp) REVERT: E 352 LEU cc_start: 0.9189 (tp) cc_final: 0.8904 (tp) REVERT: E 353 LEU cc_start: 0.9282 (mt) cc_final: 0.9000 (mt) REVERT: E 374 ASN cc_start: 0.8187 (m-40) cc_final: 0.7947 (m-40) REVERT: E 376 CYS cc_start: 0.7935 (t) cc_final: 0.7419 (t) REVERT: E 378 VAL cc_start: 0.8046 (t) cc_final: 0.7807 (m) REVERT: E 393 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8116 (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: 0.7591 (m) REVERT: E 444 GLU cc_start: 0.8044 (mt-10) cc_final: 0.7389 (tt0) REVERT: E 456 ILE cc_start: 0.8951 (tt) cc_final: 0.8238 (tt) REVERT: E 457 HIS cc_start: 0.8337 (t-90) cc_final: 0.7748 (t-90) REVERT: E 460 MET cc_start: 0.9019 (mtp) cc_final: 0.8137 (mtp) REVERT: E 463 GLN cc_start: 0.8476 (mt0) cc_final: 0.7864 (mp10) REVERT: E 482 ILE cc_start: 0.8273 (mt) cc_final: 0.8029 (mt) REVERT: E 500 LYS cc_start: 0.8742 (ttpt) cc_final: 0.8414 (ttpt) REVERT: E 508 PRO cc_start: 0.8916 (Cg_exo) cc_final: 0.7298 (Cg_endo) REVERT: E 510 MET cc_start: 0.8269 (ptm) cc_final: 0.7657 (ptm) REVERT: E 517 PHE cc_start: 0.7841 (m-80) cc_final: 0.7370 (m-80) REVERT: E 524 ASN cc_start: 0.8150 (t0) cc_final: 0.7909 (t0) REVERT: E 533 ARG cc_start: 0.8670 (ttp-170) cc_final: 0.8051 (mtt180) REVERT: E 535 ILE cc_start: 0.8994 (mt) cc_final: 0.8691 (mt) REVERT: E 539 HIS cc_start: 0.8648 (m170) cc_final: 0.8359 (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: 0.7940 (ptmt) REVERT: E 572 GLU cc_start: 0.8178 (tt0) cc_final: 0.7763 (pm20) REVERT: E 573 SER cc_start: 0.8336 (t) cc_final: 0.8049 (m) REVERT: E 582 LYS cc_start: 0.9282 (tttt) cc_final: 0.9069 (tttt) REVERT: E 605 GLU cc_start: 0.8906 (mt-10) cc_final: 0.8632 (mt-10) REVERT: E 617 MET cc_start: 0.8518 (ttp) cc_final: 0.8138 (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: 0.8000 (m90) REVERT: E 630 GLU cc_start: 0.8791 (mt-10) cc_final: 0.7935 (tp30) REVERT: E 632 PHE cc_start: 0.8856 (m-10) cc_final: 0.8655 (m-10) REVERT: F 16 PHE cc_start: 0.8557 (t80) cc_final: 0.8233 (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: 0.7755 (mttm) REVERT: F 231 MET cc_start: 0.6872 (ttm) cc_final: 0.6587 (ttm) REVERT: F 234 GLN cc_start: 0.7859 (mt0) cc_final: 0.7534 (tp40) REVERT: F 247 ARG cc_start: 0.8455 (mmm-85) cc_final: 0.7938 (mtt180) REVERT: F 252 LEU cc_start: 0.8329 (mt) cc_final: 0.8076 (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: 0.7452 (mm) REVERT: F 293 TYR cc_start: 0.6575 (m-10) cc_final: 0.6292 (m-10) REVERT: F 330 GLU cc_start: 0.8693 (mt-10) cc_final: 0.8025 (mt-10) REVERT: F 345 ASP cc_start: 0.8996 (p0) cc_final: 0.7985 (m-30) REVERT: F 348 LYS cc_start: 0.9176 (mttt) cc_final: 0.8906 (mmtp) REVERT: F 365 MET cc_start: 0.7239 (mtp) cc_final: 0.6486 (mtt) REVERT: F 371 ILE cc_start: 0.7533 (mm) cc_final: 0.7310 (mm) REVERT: F 393 LEU cc_start: 0.9131 (mm) cc_final: 0.8626 (mm) REVERT: F 396 ARG cc_start: 0.7923 (mtp-110) cc_final: 0.7080 (tpt90) REVERT: F 398 GLN cc_start: 0.7439 (tt0) cc_final: 0.6640 (tt0) REVERT: F 441 ASP cc_start: 0.7937 (t0) cc_final: 0.7536 (t0) REVERT: F 442 GLU cc_start: 0.8352 (mt-10) cc_final: 0.7845 (mt-10) REVERT: F 445 LYS cc_start: 0.8193 (mmtt) cc_final: 0.7915 (mmmm) REVERT: F 446 MET cc_start: 0.7993 (mtm) cc_final: 0.7446 (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: 0.8610 (mt-10) REVERT: F 490 ARG cc_start: 0.1699 (OUTLIER) cc_final: -0.1032 (mmp80) REVERT: F 508 LEU cc_start: 0.9032 (mt) cc_final: 0.8794 (mt) REVERT: F 528 ARG cc_start: 0.8825 (ttp80) cc_final: 0.8508 (tmm160) REVERT: F 532 HIS cc_start: 0.9176 (t70) cc_final: 0.8926 (t-170) REVERT: F 538 GLN cc_start: 0.8664 (tp40) cc_final: 0.7929 (tp-100) REVERT: F 551 ASP cc_start: 0.8977 (t0) cc_final: 0.8754 (t0) REVERT: F 552 MET cc_start: 0.8363 (mtt) cc_final: 0.7619 (mmp) REVERT: F 554 LEU cc_start: 0.8885 (mt) cc_final: 0.8431 (mt) REVERT: F 555 MET cc_start: 0.9007 (mtt) cc_final: 0.8683 (mtt) REVERT: F 559 ILE cc_start: 0.9003 (mt) cc_final: 0.8802 (mt) REVERT: F 561 MET cc_start: 0.8457 (mtm) cc_final: 0.8125 (mtm) REVERT: F 562 CYS cc_start: 0.8834 (m) cc_final: 0.8019 (m) REVERT: F 563 ARG cc_start: 0.8792 (mtt180) cc_final: 0.8087 (mtt180) REVERT: F 583 GLU cc_start: 0.8793 (mt-10) cc_final: 0.8013 (mt-10) REVERT: F 584 MET cc_start: 0.9027 (ttp) cc_final: 0.8685 (ttp) REVERT: F 586 ARG cc_start: 0.8906 (ttp-170) cc_final: 0.8482 (tmm-80) REVERT: F 612 LEU cc_start: 0.8770 (mt) cc_final: 0.8322 (mt) REVERT: F 614 ARG cc_start: 0.8793 (mtt90) cc_final: 0.8398 (mmm-85) REVERT: F 621 VAL cc_start: 0.7521 (OUTLIER) cc_final: 0.7306 (t) REVERT: F 622 GLU cc_start: 0.7595 (mm-30) cc_final: 0.6835 (mp0) REVERT: F 625 ASP cc_start: 0.8668 (m-30) cc_final: 0.8419 (m-30) REVERT: F 628 GLU cc_start: 0.8588 (tp30) cc_final: 0.7052 (tp30) REVERT: F 633 MET cc_start: 0.8914 (tpp) cc_final: 0.8688 (tpp) REVERT: F 635 MET cc_start: 0.7869 (mtt) cc_final: 0.6570 (mtm) outliers start: 85 outliers final: 35 residues processed: 1073 average time/residue: 0.1812 time to fit residues: 289.1668 Evaluate side-chains 928 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 877 time to evaluate : 0.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 197 optimal weight: 0.9990 chunk 215 optimal weight: 30.0000 chunk 20 optimal weight: 0.0000 chunk 132 optimal weight: 3.9990 chunk 261 optimal weight: 9.9990 chunk 248 optimal weight: 5.9990 chunk 207 optimal weight: 7.9990 chunk 155 optimal weight: 0.9980 chunk 244 optimal weight: 3.9990 chunk 183 optimal weight: 0.9990 chunk 298 optimal weight: 6.9990 overall best weight: 1.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 7 HIS ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 89 ASN A 231 ASN A 298 HIS A 547 GLN A 683 ASN B 35 ASN B 275 HIS C 93 ASN C 216 GLN C 382 GLN C 439 HIS C 445 GLN C 489 HIS D 66 HIS ** D 436 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 460 ASN ** D 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 123 GLN E 131 HIS E 332 ASN E 344 ASN ** E 423 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 618 HIS E 708 ASN F 18 GLN F 229 GLN ** F 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 435 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 485 ASN F 531 GLN F 537 HIS Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4372 r_free = 0.4372 target = 0.165437 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3960 r_free = 0.3960 target = 0.130564 restraints weight = 61405.042| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.4022 r_free = 0.4022 target = 0.135518 restraints weight = 40662.887| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.139380 restraints weight = 29564.847| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.4104 r_free = 0.4104 target = 0.142262 restraints weight = 22666.771| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.4133 r_free = 0.4133 target = 0.144614 restraints weight = 18095.618| |-----------------------------------------------------------------------------| r_work (final): 0.4118 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6654 moved from start: 0.3719 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.097 26232 Z= 0.224 Angle : 0.943 12.306 35349 Z= 0.501 Chirality : 0.052 0.307 4035 Planarity : 0.008 0.135 4565 Dihedral : 8.787 65.190 3563 Min Nonbonded Distance : 2.400 Molprobity Statistics. All-atom Clashscore : 17.85 Ramachandran Plot: Outliers : 0.94 % Allowed : 11.28 % Favored : 87.78 % Rotamer: Outliers : 0.67 % Allowed : 5.35 % Favored : 93.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 4.46 % Twisted General : 0.65 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -3.92 (0.13), residues: 3175 helix: -2.11 (0.12), residues: 1196 sheet: -3.13 (0.24), residues: 360 loop : -2.87 (0.15), residues: 1619 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG B 370 TYR 0.034 0.002 TYR B 561 PHE 0.031 0.002 PHE E 66 TRP 0.014 0.001 TRP F 515 HIS 0.007 0.001 HIS B 467 Details of bonding type rmsd covalent geometry : bond 0.00449 (26229) covalent geometry : angle 0.94336 (35345) SS BOND : bond 0.00775 ( 2) SS BOND : angle 1.55996 ( 4) hydrogen bonds : bond 0.07368 ( 916) hydrogen bonds : angle 7.64627 ( 2562) Misc. bond : bond 0.00251 ( 1) *********************** 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 1008 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 989 time to evaluate : 0.973 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: A 4 GLU cc_start: 0.9039 (mp0) cc_final: 0.8807 (pm20) REVERT: A 12 PHE cc_start: 0.8831 (m-10) cc_final: 0.8617 (m-10) REVERT: A 57 PHE cc_start: 0.8912 (m-10) cc_final: 0.8407 (m-10) REVERT: A 204 LYS cc_start: 0.8744 (mtmt) cc_final: 0.8351 (mtmt) REVERT: A 250 LEU cc_start: 0.8350 (mt) cc_final: 0.8147 (mt) REVERT: A 252 ASN cc_start: 0.7980 (m110) cc_final: 0.7433 (t0) REVERT: A 296 TYR cc_start: 0.7238 (t80) cc_final: 0.6795 (t80) REVERT: A 300 ASP cc_start: 0.8788 (p0) cc_final: 0.8395 (p0) REVERT: A 302 LYS cc_start: 0.8712 (mttt) cc_final: 0.8339 (mttt) REVERT: A 303 ARG cc_start: 0.8492 (ttm-80) cc_final: 0.8006 (ttm-80) REVERT: A 305 LEU cc_start: 0.8970 (mt) cc_final: 0.8658 (mt) REVERT: A 309 LEU cc_start: 0.8828 (mt) cc_final: 0.8603 (mt) REVERT: A 332 CYS cc_start: 0.7048 (t) cc_final: 0.6602 (t) REVERT: A 347 GLU cc_start: 0.8270 (pt0) cc_final: 0.7685 (pt0) REVERT: A 372 ARG cc_start: 0.8714 (mtp180) cc_final: 0.8077 (mtp-110) REVERT: A 397 ASP cc_start: 0.7671 (t0) cc_final: 0.7194 (t0) REVERT: A 398 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7034 (mt-10) REVERT: A 407 ARG cc_start: 0.8728 (mtt180) cc_final: 0.8180 (mtt-85) REVERT: A 414 MET cc_start: 0.8885 (mtm) cc_final: 0.8526 (tmm) REVERT: A 416 GLN cc_start: 0.8695 (mm-40) cc_final: 0.7858 (mm-40) REVERT: A 417 GLN cc_start: 0.8766 (mt0) cc_final: 0.8154 (mp10) REVERT: A 453 PHE cc_start: 0.8475 (t80) cc_final: 0.8151 (t80) REVERT: A 484 MET cc_start: 0.8656 (mtp) cc_final: 0.7746 (mtp) REVERT: A 485 LEU cc_start: 0.8745 (mp) cc_final: 0.8004 (mp) REVERT: A 487 ARG cc_start: 0.8711 (mtt-85) cc_final: 0.8259 (mtt-85) REVERT: A 488 PHE cc_start: 0.8527 (m-10) cc_final: 0.7998 (m-80) REVERT: A 493 HIS cc_start: 0.8676 (m170) cc_final: 0.8470 (m-70) REVERT: A 539 GLU cc_start: 0.7672 (mt-10) cc_final: 0.7432 (mt-10) REVERT: A 555 LYS cc_start: 0.8582 (tptp) cc_final: 0.8245 (tptp) REVERT: A 561 ARG cc_start: 0.8823 (ttt180) cc_final: 0.8434 (ttt180) REVERT: A 573 THR cc_start: 0.7935 (p) cc_final: 0.6648 (m) REVERT: A 576 HIS cc_start: 0.8830 (m90) cc_final: 0.8179 (m90) REVERT: A 580 MET cc_start: 0.7738 (ttm) cc_final: 0.6669 (tmm) REVERT: A 581 ILE cc_start: 0.8555 (mt) cc_final: 0.8258 (mt) REVERT: A 583 MET cc_start: 0.7303 (mtt) cc_final: 0.6181 (mtt) REVERT: A 585 GLU cc_start: 0.8339 (mt-10) cc_final: 0.7871 (mt-10) REVERT: A 589 ARG cc_start: 0.7635 (mmm-85) cc_final: 0.6913 (ttm170) REVERT: A 600 ASP cc_start: 0.8695 (m-30) cc_final: 0.7869 (m-30) REVERT: A 608 MET cc_start: 0.8712 (mmm) cc_final: 0.7362 (mmm) REVERT: A 612 PHE cc_start: 0.8738 (m-10) cc_final: 0.8436 (m-80) REVERT: A 618 PHE cc_start: 0.8110 (p90) cc_final: 0.7712 (p90) REVERT: B 39 GLU cc_start: 0.6222 (mt-10) cc_final: 0.5738 (mt-10) REVERT: B 87 PHE cc_start: 0.8024 (m-80) cc_final: 0.7750 (m-80) REVERT: B 97 ILE cc_start: 0.8607 (tt) cc_final: 0.8266 (tt) REVERT: B 169 GLN cc_start: 0.8311 (mp10) cc_final: 0.7998 (mp10) REVERT: B 170 GLU cc_start: 0.8438 (pt0) cc_final: 0.8131 (pt0) REVERT: B 171 MET cc_start: 0.8639 (ttp) cc_final: 0.7989 (ppp) REVERT: B 201 ARG cc_start: 0.8196 (mpt180) cc_final: 0.7401 (mpt180) REVERT: B 235 MET cc_start: 0.6931 (tpt) cc_final: 0.6628 (tpt) REVERT: B 250 LYS cc_start: 0.9012 (mttt) cc_final: 0.8664 (mtpp) REVERT: B 254 PHE cc_start: 0.8314 (m-10) cc_final: 0.8108 (m-80) REVERT: B 268 LYS cc_start: 0.8154 (mttt) cc_final: 0.7856 (mttt) REVERT: B 281 LYS cc_start: 0.8678 (mttt) cc_final: 0.8032 (mmtp) REVERT: B 285 LEU cc_start: 0.9147 (tp) cc_final: 0.8749 (tp) REVERT: B 286 CYS cc_start: 0.9040 (m) cc_final: 0.8828 (m) REVERT: B 320 GLN cc_start: 0.8129 (mp10) cc_final: 0.7532 (mp10) REVERT: B 324 TYR cc_start: 0.8605 (m-80) cc_final: 0.8286 (m-80) REVERT: B 331 ARG cc_start: 0.8031 (mmm-85) cc_final: 0.7682 (mmm-85) REVERT: B 343 VAL cc_start: 0.7837 (t) cc_final: 0.7620 (p) REVERT: B 365 MET cc_start: 0.7922 (mpp) cc_final: 0.7642 (mmp) REVERT: B 366 VAL cc_start: 0.8444 (t) cc_final: 0.8138 (p) REVERT: B 369 ASP cc_start: 0.8336 (t70) cc_final: 0.7856 (t70) REVERT: B 394 GLU cc_start: 0.8523 (mt-10) cc_final: 0.8191 (mt-10) REVERT: B 408 ARG cc_start: 0.8150 (mtm180) cc_final: 0.7578 (mtm110) REVERT: B 416 LEU cc_start: 0.8359 (tp) cc_final: 0.8141 (tp) REVERT: B 442 LEU cc_start: 0.8614 (mt) cc_final: 0.8002 (mm) REVERT: B 443 LEU cc_start: 0.8943 (mp) cc_final: 0.8393 (mt) REVERT: B 444 SER cc_start: 0.8703 (m) cc_final: 0.8049 (p) REVERT: B 445 ARG cc_start: 0.8405 (mmm160) cc_final: 0.8075 (mmm-85) REVERT: B 446 PHE cc_start: 0.7907 (m-10) cc_final: 0.7244 (m-80) REVERT: B 448 LEU cc_start: 0.8352 (mt) cc_final: 0.7925 (mt) REVERT: B 450 PHE cc_start: 0.8445 (m-80) cc_final: 0.8173 (m-80) REVERT: B 471 MET cc_start: 0.6528 (tpp) cc_final: 0.6061 (tpp) REVERT: B 536 LYS cc_start: 0.8981 (mttt) cc_final: 0.8406 (ptmt) REVERT: B 555 THR cc_start: 0.9246 (m) cc_final: 0.8997 (m) REVERT: B 559 GLU cc_start: 0.8438 (mt-10) cc_final: 0.8163 (mt-10) REVERT: B 560 GLU cc_start: 0.8259 (mm-30) cc_final: 0.7647 (mm-30) REVERT: B 563 ARG cc_start: 0.8593 (ptt90) cc_final: 0.8244 (ttp80) REVERT: B 570 MET cc_start: 0.7630 (mmm) cc_final: 0.7346 (mmm) REVERT: B 583 ARG cc_start: 0.8187 (ttm110) cc_final: 0.7610 (ttm170) REVERT: B 585 LEU cc_start: 0.8679 (mt) cc_final: 0.8106 (mt) REVERT: B 586 GLU cc_start: 0.8223 (tp30) cc_final: 0.7459 (tp30) REVERT: B 607 GLN cc_start: 0.8849 (mt0) cc_final: 0.8543 (mt0) REVERT: B 610 GLU cc_start: 0.7661 (tt0) cc_final: 0.7146 (tm-30) REVERT: B 614 GLU cc_start: 0.8396 (mm-30) cc_final: 0.7502 (mm-30) REVERT: C 17 PHE cc_start: 0.7129 (t80) cc_final: 0.6701 (t80) REVERT: C 76 GLN cc_start: 0.8569 (mt0) cc_final: 0.8174 (mt0) REVERT: C 80 TYR cc_start: 0.6882 (m-80) cc_final: 0.6556 (m-80) REVERT: C 85 ILE cc_start: 0.8732 (mm) cc_final: 0.8157 (mm) REVERT: C 90 MET cc_start: 0.8669 (mtm) cc_final: 0.8416 (ptp) REVERT: C 130 ILE cc_start: 0.8284 (mt) cc_final: 0.7401 (mp) REVERT: C 186 HIS cc_start: 0.9127 (m-70) cc_final: 0.8851 (m-70) REVERT: C 219 HIS cc_start: 0.7267 (m170) cc_final: 0.6038 (m-70) REVERT: C 238 ARG cc_start: 0.7819 (tmm160) cc_final: 0.7474 (ptm-80) REVERT: C 242 THR cc_start: 0.6937 (p) cc_final: 0.6658 (p) REVERT: C 245 TYR cc_start: 0.8271 (t80) cc_final: 0.7924 (t80) REVERT: C 246 ARG cc_start: 0.8445 (mmt180) cc_final: 0.7838 (mmt180) REVERT: C 250 ILE cc_start: 0.7793 (mt) cc_final: 0.7547 (mm) REVERT: C 299 LEU cc_start: 0.8864 (tp) cc_final: 0.8479 (tp) REVERT: C 302 GLU cc_start: 0.8387 (tp30) cc_final: 0.8092 (tm-30) REVERT: C 303 LEU cc_start: 0.8664 (mt) cc_final: 0.8275 (mt) REVERT: C 308 ASP cc_start: 0.8345 (p0) cc_final: 0.6850 (p0) REVERT: C 309 ILE cc_start: 0.7898 (pt) cc_final: 0.7410 (pt) REVERT: C 326 ASP cc_start: 0.8498 (m-30) cc_final: 0.7830 (m-30) REVERT: C 328 LYS cc_start: 0.8626 (mttt) cc_final: 0.7587 (mttt) REVERT: C 372 GLN cc_start: 0.8833 (mm110) cc_final: 0.8398 (mm110) REVERT: C 375 TYR cc_start: 0.8657 (t80) cc_final: 0.8238 (t80) REVERT: C 384 THR cc_start: 0.8329 (t) cc_final: 0.8124 (t) REVERT: C 410 GLN cc_start: 0.8440 (mm-40) cc_final: 0.7989 (mm-40) REVERT: C 430 MET cc_start: 0.8299 (mmm) cc_final: 0.7809 (mmm) REVERT: C 444 GLN cc_start: 0.8332 (mm-40) cc_final: 0.7932 (mm-40) REVERT: C 459 ASN cc_start: 0.7462 (m-40) cc_final: 0.6959 (m-40) REVERT: C 465 LEU cc_start: 0.6708 (tp) cc_final: 0.6281 (tp) REVERT: C 494 ARG cc_start: 0.7263 (mtm180) cc_final: 0.6880 (ptt-90) REVERT: C 500 LEU cc_start: 0.8036 (mp) cc_final: 0.7790 (mp) REVERT: C 511 ARG cc_start: 0.8547 (ttt180) cc_final: 0.8250 (ttp80) REVERT: C 512 ARG cc_start: 0.8796 (mtt180) cc_final: 0.7476 (mtm-85) REVERT: C 513 LEU cc_start: 0.8520 (tp) cc_final: 0.8316 (tp) REVERT: C 516 HIS cc_start: 0.8270 (t70) cc_final: 0.7536 (t70) REVERT: C 517 LEU cc_start: 0.8937 (mt) cc_final: 0.8258 (mt) REVERT: C 541 TYR cc_start: 0.9053 (t80) cc_final: 0.8418 (t80) REVERT: C 555 GLU cc_start: 0.8449 (tp30) cc_final: 0.7955 (tp30) REVERT: C 563 GLU cc_start: 0.8757 (mt-10) cc_final: 0.8383 (mp0) REVERT: C 584 GLN cc_start: 0.8656 (mp10) cc_final: 0.8363 (mp10) REVERT: C 586 GLU cc_start: 0.8331 (mt-10) cc_final: 0.7939 (mt-10) REVERT: C 615 LEU cc_start: 0.8669 (tp) cc_final: 0.8397 (tp) REVERT: C 617 ARG cc_start: 0.8777 (ttp-170) cc_final: 0.8060 (ttp-110) REVERT: C 621 LYS cc_start: 0.9220 (mtmt) cc_final: 0.8813 (mtmm) REVERT: D 65 GLU cc_start: 0.8801 (mt-10) cc_final: 0.8514 (pm20) REVERT: D 66 HIS cc_start: 0.7622 (m90) cc_final: 0.6661 (m-70) REVERT: D 289 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7677 (mp0) REVERT: D 290 GLU cc_start: 0.8925 (pt0) cc_final: 0.8182 (pt0) REVERT: D 291 GLU cc_start: 0.8921 (mt-10) cc_final: 0.8398 (mm-30) REVERT: D 292 GLU cc_start: 0.9234 (tt0) cc_final: 0.8936 (tm-30) REVERT: D 294 ARG cc_start: 0.9145 (mtt180) cc_final: 0.8680 (mtt-85) REVERT: D 296 LEU cc_start: 0.9058 (mp) cc_final: 0.8613 (mp) REVERT: D 303 TYR cc_start: 0.8658 (t80) cc_final: 0.7897 (t80) REVERT: D 304 GLU cc_start: 0.8523 (mp0) cc_final: 0.8203 (tp30) REVERT: D 328 LEU cc_start: 0.8682 (mp) cc_final: 0.8396 (mp) REVERT: D 334 LYS cc_start: 0.7797 (mppt) cc_final: 0.7169 (mptt) REVERT: D 347 ASN cc_start: 0.6461 (m-40) cc_final: 0.6001 (m110) REVERT: D 363 LYS cc_start: 0.8261 (mttt) cc_final: 0.7852 (mmtm) REVERT: D 366 GLU cc_start: 0.8029 (tt0) cc_final: 0.7132 (tp30) REVERT: D 405 MET cc_start: 0.8077 (mtp) cc_final: 0.7594 (mtp) REVERT: D 425 ASP cc_start: 0.9000 (m-30) cc_final: 0.8750 (p0) REVERT: D 429 ILE cc_start: 0.8975 (tt) cc_final: 0.8596 (pt) REVERT: D 430 HIS cc_start: 0.8013 (t70) cc_final: 0.6956 (t70) REVERT: D 433 MET cc_start: 0.9013 (mtm) cc_final: 0.8431 (ptp) REVERT: D 434 GLU cc_start: 0.8500 (tt0) cc_final: 0.8258 (pp20) REVERT: D 436 GLN cc_start: 0.7907 (mp10) cc_final: 0.7705 (mp10) REVERT: D 456 LEU cc_start: 0.8424 (mt) cc_final: 0.8212 (mt) REVERT: D 478 MET cc_start: 0.4885 (mpp) cc_final: 0.4091 (mpp) REVERT: D 481 ILE cc_start: 0.8140 (tt) cc_final: 0.5962 (tt) REVERT: D 485 PHE cc_start: 0.6641 (m-80) cc_final: 0.6388 (m-80) REVERT: D 486 ASP cc_start: 0.8812 (t0) cc_final: 0.8348 (t0) REVERT: D 529 LYS cc_start: 0.6924 (mmtp) cc_final: 0.6575 (mtmm) REVERT: D 530 LEU cc_start: 0.7998 (mt) cc_final: 0.7490 (mt) REVERT: D 533 PHE cc_start: 0.7232 (m-10) cc_final: 0.6731 (m-80) REVERT: D 540 LYS cc_start: 0.8978 (tmtt) cc_final: 0.8636 (ttpp) REVERT: D 551 GLU cc_start: 0.8880 (mt-10) cc_final: 0.8655 (mt-10) REVERT: D 552 LYS cc_start: 0.9257 (tptp) cc_final: 0.8714 (tptp) REVERT: D 556 ARG cc_start: 0.8797 (tpp-160) cc_final: 0.8239 (tpp-160) REVERT: D 558 ILE cc_start: 0.9205 (mt) cc_final: 0.8938 (mm) REVERT: D 559 ILE cc_start: 0.9163 (mt) cc_final: 0.8727 (mt) REVERT: D 560 MET cc_start: 0.8828 (tpp) cc_final: 0.8196 (tpp) REVERT: D 599 LEU cc_start: 0.8693 (mt) cc_final: 0.8481 (mt) REVERT: D 602 PHE cc_start: 0.8264 (p90) cc_final: 0.7596 (p90) REVERT: D 609 GLU cc_start: 0.8544 (mt-10) cc_final: 0.8308 (mm-30) REVERT: D 616 GLN cc_start: 0.8642 (tp40) cc_final: 0.8026 (tp40) REVERT: D 620 LEU cc_start: 0.8714 (mt) cc_final: 0.8514 (mt) REVERT: D 649 GLN cc_start: 0.8997 (mt0) cc_final: 0.8333 (mt0) REVERT: D 654 PHE cc_start: 0.6980 (t80) cc_final: 0.6540 (t80) REVERT: D 665 ILE cc_start: 0.8726 (tt) cc_final: 0.8438 (tp) REVERT: D 668 ASP cc_start: 0.9023 (m-30) cc_final: 0.8817 (m-30) REVERT: D 702 TYR cc_start: 0.6917 (t80) cc_final: 0.6485 (t80) REVERT: E 11 LYS cc_start: 0.8474 (tptp) cc_final: 0.8101 (tptp) REVERT: E 13 PHE cc_start: 0.8706 (m-80) cc_final: 0.8506 (m-80) REVERT: E 16 PHE cc_start: 0.8492 (t80) cc_final: 0.8289 (t80) REVERT: E 55 ASN cc_start: 0.8011 (t0) cc_final: 0.7643 (t0) REVERT: E 58 LEU cc_start: 0.8835 (mt) cc_final: 0.8051 (mt) REVERT: E 63 GLN cc_start: 0.8112 (tt0) cc_final: 0.7806 (tt0) REVERT: E 105 LYS cc_start: 0.8697 (mmtt) cc_final: 0.8397 (ttmt) REVERT: E 123 GLN cc_start: 0.8021 (tt0) cc_final: 0.7379 (mm-40) REVERT: E 133 GLU cc_start: 0.8015 (mm-30) cc_final: 0.7441 (mm-30) REVERT: E 145 GLN cc_start: 0.8173 (tt0) cc_final: 0.7721 (tt0) REVERT: E 148 ILE cc_start: 0.8499 (OUTLIER) cc_final: 0.8298 (mp) REVERT: E 154 GLN cc_start: 0.8227 (mp10) cc_final: 0.7757 (mp10) REVERT: E 156 LYS cc_start: 0.8700 (mttm) cc_final: 0.8231 (mttm) REVERT: E 192 GLN cc_start: 0.8374 (pt0) cc_final: 0.8159 (pp30) REVERT: E 197 GLU cc_start: 0.8437 (mt-10) cc_final: 0.7854 (tm-30) REVERT: E 206 SER cc_start: 0.7861 (m) cc_final: 0.7638 (p) REVERT: E 259 TYR cc_start: 0.7864 (m-80) cc_final: 0.7483 (m-80) REVERT: E 274 ASP cc_start: 0.8155 (t0) cc_final: 0.7823 (t0) REVERT: E 275 LEU cc_start: 0.8127 (tt) cc_final: 0.7596 (tp) REVERT: E 278 ARG cc_start: 0.7659 (mmt-90) cc_final: 0.7400 (mpt180) REVERT: E 281 PHE cc_start: 0.7411 (p90) cc_final: 0.6813 (p90) REVERT: E 318 GLU cc_start: 0.8888 (mt-10) cc_final: 0.8509 (mt-10) REVERT: E 322 GLU cc_start: 0.8775 (mm-30) cc_final: 0.8465 (tm-30) REVERT: E 323 MET cc_start: 0.8713 (mmm) cc_final: 0.7601 (mmm) REVERT: E 330 TYR cc_start: 0.8102 (p90) cc_final: 0.7389 (p90) REVERT: E 348 LYS cc_start: 0.8907 (pttt) cc_final: 0.8601 (pttt) REVERT: E 352 LEU cc_start: 0.9054 (tp) cc_final: 0.8778 (tp) REVERT: E 356 PHE cc_start: 0.8346 (m-10) cc_final: 0.8040 (m-10) REVERT: E 372 ASP cc_start: 0.7218 (m-30) cc_final: 0.6943 (m-30) REVERT: E 377 ILE cc_start: 0.8406 (mp) cc_final: 0.8153 (tp) REVERT: E 393 GLU cc_start: 0.8639 (mm-30) cc_final: 0.8298 (mm-30) REVERT: E 433 MET cc_start: 0.8198 (mtp) cc_final: 0.7704 (mtp) REVERT: E 441 CYS cc_start: 0.8083 (m) cc_final: 0.7478 (p) REVERT: E 444 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7369 (tt0) REVERT: E 453 GLN cc_start: 0.8094 (tm-30) cc_final: 0.7594 (tm-30) REVERT: E 457 HIS cc_start: 0.8262 (t-90) cc_final: 0.7651 (t-90) REVERT: E 460 MET cc_start: 0.8893 (mtp) cc_final: 0.8026 (mtp) REVERT: E 500 LYS cc_start: 0.8742 (ttpt) cc_final: 0.8329 (ttpt) REVERT: E 510 MET cc_start: 0.8535 (ptm) cc_final: 0.7885 (ptm) REVERT: E 517 PHE cc_start: 0.7711 (m-80) cc_final: 0.7406 (m-80) REVERT: E 533 ARG cc_start: 0.8435 (ttp-170) cc_final: 0.8107 (mtt90) REVERT: E 535 ILE cc_start: 0.8990 (mt) cc_final: 0.8648 (mm) REVERT: E 539 HIS cc_start: 0.8663 (m170) cc_final: 0.8353 (m170) REVERT: E 550 TYR cc_start: 0.6602 (p90) cc_final: 0.5815 (p90) REVERT: E 557 ARG cc_start: 0.8833 (mtm-85) cc_final: 0.7882 (ptp-170) REVERT: E 561 PHE cc_start: 0.8356 (m-80) cc_final: 0.7767 (m-80) REVERT: E 579 GLU cc_start: 0.8565 (mt-10) cc_final: 0.8165 (mt-10) REVERT: E 582 LYS cc_start: 0.9093 (tttt) cc_final: 0.8890 (tttt) REVERT: E 605 GLU cc_start: 0.8796 (mt-10) cc_final: 0.8522 (mt-10) REVERT: E 614 MET cc_start: 0.8407 (mtt) cc_final: 0.7998 (mtt) REVERT: E 616 ARG cc_start: 0.8487 (ttm-80) cc_final: 0.8092 (mtt-85) REVERT: E 626 LYS cc_start: 0.8777 (pttt) cc_final: 0.8135 (pttt) REVERT: E 627 HIS cc_start: 0.8010 (m90) cc_final: 0.7566 (m90) REVERT: E 629 LYS cc_start: 0.8691 (mttt) cc_final: 0.8103 (mttt) REVERT: E 632 PHE cc_start: 0.8275 (m-10) cc_final: 0.7591 (m-10) REVERT: E 633 ARG cc_start: 0.8817 (mtm-85) cc_final: 0.8527 (ptm-80) REVERT: F 165 ARG cc_start: 0.7395 (mtt180) cc_final: 0.7019 (mtt180) REVERT: F 170 LYS cc_start: 0.7893 (mmtt) cc_final: 0.7537 (mmtt) REVERT: F 182 GLN cc_start: 0.7803 (pm20) cc_final: 0.7442 (tm-30) REVERT: F 247 ARG cc_start: 0.8243 (mmm-85) cc_final: 0.7940 (tpp80) REVERT: F 260 ILE cc_start: 0.8206 (pt) cc_final: 0.7871 (pt) REVERT: F 266 HIS cc_start: 0.7445 (t70) cc_final: 0.7190 (t70) REVERT: F 293 TYR cc_start: 0.6546 (m-10) cc_final: 0.6196 (m-10) REVERT: F 295 GLU cc_start: 0.7159 (mp0) cc_final: 0.6827 (pm20) REVERT: F 297 HIS cc_start: 0.6906 (m90) cc_final: 0.6464 (m90) REVERT: F 330 GLU cc_start: 0.8139 (mt-10) cc_final: 0.7723 (mp0) REVERT: F 343 HIS cc_start: 0.8476 (m-70) cc_final: 0.8161 (m-70) REVERT: F 345 ASP cc_start: 0.8889 (p0) cc_final: 0.8404 (m-30) REVERT: F 347 LYS cc_start: 0.9308 (mtpt) cc_final: 0.9096 (mtpt) REVERT: F 393 LEU cc_start: 0.9021 (mm) cc_final: 0.7814 (mm) REVERT: F 398 GLN cc_start: 0.7373 (tt0) cc_final: 0.6689 (tt0) REVERT: F 426 GLU cc_start: 0.7319 (pt0) cc_final: 0.7103 (pt0) REVERT: F 441 ASP cc_start: 0.7601 (t0) cc_final: 0.7289 (t0) REVERT: F 442 GLU cc_start: 0.8068 (mt-10) cc_final: 0.7498 (mt-10) REVERT: F 445 LYS cc_start: 0.8312 (mmtt) cc_final: 0.7993 (mmmm) REVERT: F 451 ARG cc_start: 0.8688 (mtt180) cc_final: 0.8271 (mtm-85) REVERT: F 452 THR cc_start: 0.8488 (m) cc_final: 0.7815 (p) REVERT: F 456 GLU cc_start: 0.8756 (mt-10) cc_final: 0.8373 (mt-10) REVERT: F 481 LEU cc_start: 0.8835 (tp) cc_final: 0.8572 (tp) REVERT: F 508 LEU cc_start: 0.8903 (mt) cc_final: 0.8562 (mt) REVERT: F 511 PHE cc_start: 0.8121 (m-10) cc_final: 0.7899 (m-80) REVERT: F 523 ARG cc_start: 0.8893 (mpp-170) cc_final: 0.8478 (mtm-85) REVERT: F 526 ASP cc_start: 0.8760 (m-30) cc_final: 0.8558 (m-30) REVERT: F 538 GLN cc_start: 0.8716 (tp40) cc_final: 0.8345 (mm110) REVERT: F 548 GLU cc_start: 0.7998 (pm20) cc_final: 0.7502 (pm20) REVERT: F 550 LEU cc_start: 0.7893 (mt) cc_final: 0.7425 (mt) REVERT: F 551 ASP cc_start: 0.8823 (t0) cc_final: 0.8522 (t0) REVERT: F 552 MET cc_start: 0.8457 (mtt) cc_final: 0.7340 (tpt) REVERT: F 556 ARG cc_start: 0.8599 (mpt-90) cc_final: 0.7979 (mmt90) REVERT: F 557 ARG cc_start: 0.8517 (tpt170) cc_final: 0.8243 (tpt170) REVERT: F 562 CYS cc_start: 0.8214 (m) cc_final: 0.7831 (m) REVERT: F 583 GLU cc_start: 0.8640 (mt-10) cc_final: 0.7859 (mt-10) REVERT: F 584 MET cc_start: 0.8924 (ttp) cc_final: 0.8635 (ttp) REVERT: F 586 ARG cc_start: 0.8796 (ttp-170) cc_final: 0.8305 (tmm-80) REVERT: F 607 ARG cc_start: 0.8799 (mtm180) cc_final: 0.7545 (mtp85) REVERT: F 612 LEU cc_start: 0.8756 (mt) cc_final: 0.8488 (mt) REVERT: F 614 ARG cc_start: 0.8491 (mtt90) cc_final: 0.8087 (mmt90) REVERT: F 628 GLU cc_start: 0.8128 (tp30) cc_final: 0.7535 (tp30) REVERT: F 631 ARG cc_start: 0.8752 (tmm160) cc_final: 0.7807 (ptm-80) REVERT: F 633 MET cc_start: 0.8765 (tpp) cc_final: 0.8529 (tpp) REVERT: F 635 MET cc_start: 0.8036 (mtt) cc_final: 0.7330 (mtm) REVERT: F 637 LYS cc_start: 0.8537 (tttm) cc_final: 0.8252 (tttm) outliers start: 19 outliers final: 6 residues processed: 999 average time/residue: 0.1827 time to fit residues: 272.1175 Evaluate side-chains 861 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 854 time to evaluate : 0.823 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 296 optimal weight: 4.9990 chunk 225 optimal weight: 0.6980 chunk 1 optimal weight: 20.0000 chunk 253 optimal weight: 3.9990 chunk 262 optimal weight: 40.0000 chunk 117 optimal weight: 10.0000 chunk 281 optimal weight: 0.6980 chunk 131 optimal weight: 0.7980 chunk 245 optimal weight: 8.9990 chunk 57 optimal weight: 9.9990 chunk 312 optimal weight: 0.0060 overall best weight: 1.2398 ------------------------------------------------------------------------------- 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 298 HIS ** A 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 411 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 441 ASN A 456 ASN A 546 ASN ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 602 ASN ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 179 GLN B 540 HIS B 617 GLN C 52 ASN C 76 GLN C 93 ASN C 108 GLN ** C 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 595 HIS ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 104 HIS E 195 GLN ** E 423 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 236 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4389 r_free = 0.4389 target = 0.166709 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3966 r_free = 0.3966 target = 0.130462 restraints weight = 61106.285| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.4030 r_free = 0.4030 target = 0.135623 restraints weight = 40085.676| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.4068 r_free = 0.4068 target = 0.138756 restraints weight = 29017.122| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.4112 r_free = 0.4112 target = 0.142338 restraints weight = 22849.141| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.4138 r_free = 0.4138 target = 0.144575 restraints weight = 18132.940| |-----------------------------------------------------------------------------| r_work (final): 0.4115 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6666 moved from start: 0.4967 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 26232 Z= 0.172 Angle : 0.824 10.963 35349 Z= 0.433 Chirality : 0.048 0.280 4035 Planarity : 0.007 0.111 4565 Dihedral : 7.789 57.394 3563 Min Nonbonded Distance : 2.416 Molprobity Statistics. All-atom Clashscore : 16.95 Ramachandran Plot: Outliers : 0.63 % Allowed : 11.24 % Favored : 88.13 % Rotamer: Outliers : 0.42 % Allowed : 5.63 % Favored : 93.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.57 % Twisted General : 0.45 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -3.29 (0.14), residues: 3175 helix: -1.37 (0.14), residues: 1198 sheet: -2.82 (0.23), residues: 362 loop : -2.69 (0.15), residues: 1615 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.001 ARG B 370 TYR 0.034 0.002 TYR B 208 PHE 0.041 0.002 PHE D 669 TRP 0.025 0.002 TRP A 379 HIS 0.011 0.001 HIS B 163 Details of bonding type rmsd covalent geometry : bond 0.00361 (26229) covalent geometry : angle 0.82397 (35345) SS BOND : bond 0.00354 ( 2) SS BOND : angle 0.81580 ( 4) hydrogen bonds : bond 0.05624 ( 916) hydrogen bonds : angle 6.86169 ( 2562) Misc. bond : bond 0.00114 ( 1) *********************** 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 946 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 934 time to evaluate : 0.633 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: 0.8975 (mp0) cc_final: 0.8762 (pm20) REVERT: A 12 PHE cc_start: 0.8822 (m-10) cc_final: 0.8598 (m-10) REVERT: A 36 ASN cc_start: 0.8176 (p0) cc_final: 0.7661 (m110) REVERT: A 57 PHE cc_start: 0.8881 (m-10) cc_final: 0.8344 (m-10) REVERT: A 187 ARG cc_start: 0.8113 (ttt180) cc_final: 0.7119 (mmm160) REVERT: A 207 ILE cc_start: 0.8305 (mm) cc_final: 0.7790 (tp) REVERT: A 252 ASN cc_start: 0.7961 (m110) cc_final: 0.7307 (t0) REVERT: A 273 MET cc_start: 0.9175 (mpp) cc_final: 0.8970 (mpp) REVERT: A 296 TYR cc_start: 0.7298 (t80) cc_final: 0.7064 (t80) REVERT: A 300 ASP cc_start: 0.8777 (p0) cc_final: 0.8459 (p0) REVERT: A 302 LYS cc_start: 0.8667 (mttt) cc_final: 0.8269 (mttt) REVERT: A 303 ARG cc_start: 0.8441 (ttm-80) cc_final: 0.7930 (ttm-80) REVERT: A 305 LEU cc_start: 0.9054 (mt) cc_final: 0.8726 (mt) REVERT: A 332 CYS cc_start: 0.7306 (t) cc_final: 0.6619 (t) REVERT: A 345 TYR cc_start: 0.7046 (m-80) cc_final: 0.6636 (m-80) REVERT: A 347 GLU cc_start: 0.8407 (pt0) cc_final: 0.7941 (pt0) REVERT: A 382 GLU cc_start: 0.7960 (mp0) cc_final: 0.7139 (mt-10) REVERT: A 397 ASP cc_start: 0.7736 (t0) cc_final: 0.7305 (t0) REVERT: A 398 GLU cc_start: 0.8034 (mt-10) cc_final: 0.6992 (mt-10) REVERT: A 407 ARG cc_start: 0.8741 (mtt180) cc_final: 0.8198 (mtp85) REVERT: A 412 GLU cc_start: 0.8904 (mt-10) cc_final: 0.8363 (pp20) REVERT: A 416 GLN cc_start: 0.8550 (mm-40) cc_final: 0.7784 (mm-40) REVERT: A 417 GLN cc_start: 0.8785 (mt0) cc_final: 0.8125 (mp10) REVERT: A 453 PHE cc_start: 0.8431 (t80) cc_final: 0.8040 (t80) REVERT: A 484 MET cc_start: 0.8743 (mtp) cc_final: 0.7829 (mtp) REVERT: A 485 LEU cc_start: 0.8726 (mp) cc_final: 0.8094 (mp) REVERT: A 487 ARG cc_start: 0.8795 (mtt-85) cc_final: 0.8409 (mtt-85) REVERT: A 488 PHE cc_start: 0.8416 (m-10) cc_final: 0.7944 (m-80) REVERT: A 495 ARG cc_start: 0.8572 (tpm170) cc_final: 0.8211 (tpm170) REVERT: A 548 MET cc_start: 0.7499 (ptt) cc_final: 0.7243 (ptt) REVERT: A 561 ARG cc_start: 0.8789 (ttt180) cc_final: 0.7990 (ttt180) REVERT: A 573 THR cc_start: 0.7793 (p) cc_final: 0.7342 (m) REVERT: A 576 HIS cc_start: 0.9022 (m90) cc_final: 0.8398 (m90) REVERT: A 580 MET cc_start: 0.7977 (ttm) cc_final: 0.7736 (tmm) REVERT: A 581 ILE cc_start: 0.8652 (mt) cc_final: 0.8389 (mt) REVERT: A 583 MET cc_start: 0.7594 (mtt) cc_final: 0.6937 (mtt) REVERT: A 585 GLU cc_start: 0.8390 (mt-10) cc_final: 0.8183 (mt-10) REVERT: A 587 HIS cc_start: 0.7607 (m-70) cc_final: 0.6743 (m-70) REVERT: A 602 ASN cc_start: 0.7759 (m110) cc_final: 0.7387 (p0) REVERT: A 608 MET cc_start: 0.8622 (mmm) cc_final: 0.8245 (mmm) REVERT: A 609 LEU cc_start: 0.9065 (mt) cc_final: 0.8542 (pp) REVERT: A 612 PHE cc_start: 0.8899 (m-10) cc_final: 0.8581 (m-80) REVERT: A 618 PHE cc_start: 0.8126 (p90) cc_final: 0.7702 (p90) REVERT: B 87 PHE cc_start: 0.7949 (m-80) cc_final: 0.7268 (m-80) REVERT: B 97 ILE cc_start: 0.8762 (tt) cc_final: 0.8313 (tt) REVERT: B 101 CYS cc_start: 0.6926 (m) cc_final: 0.6235 (t) REVERT: B 160 TYR cc_start: 0.7799 (m-10) cc_final: 0.7517 (m-80) REVERT: B 169 GLN cc_start: 0.8432 (mp10) cc_final: 0.8141 (mp10) REVERT: B 170 GLU cc_start: 0.8378 (pt0) cc_final: 0.8123 (pt0) REVERT: B 171 MET cc_start: 0.8622 (ttp) cc_final: 0.7923 (tmm) REVERT: B 184 VAL cc_start: 0.7913 (p) cc_final: 0.7228 (m) REVERT: B 250 LYS cc_start: 0.8999 (mttt) cc_final: 0.8666 (mtpt) REVERT: B 265 GLN cc_start: 0.8679 (mm-40) cc_final: 0.8086 (mm-40) REVERT: B 274 ILE cc_start: 0.8064 (mt) cc_final: 0.7840 (mp) REVERT: B 281 LYS cc_start: 0.8713 (mttt) cc_final: 0.8202 (mmtt) REVERT: B 284 ILE cc_start: 0.8923 (OUTLIER) cc_final: 0.8616 (mp) REVERT: B 285 LEU cc_start: 0.9070 (tp) cc_final: 0.8659 (tp) REVERT: B 286 CYS cc_start: 0.9007 (m) cc_final: 0.8770 (m) REVERT: B 288 LEU cc_start: 0.8988 (mt) cc_final: 0.8747 (mt) REVERT: B 310 LEU cc_start: 0.8327 (mt) cc_final: 0.7985 (mm) REVERT: B 321 LEU cc_start: 0.8732 (mt) cc_final: 0.8501 (mt) REVERT: B 322 LEU cc_start: 0.9177 (mt) cc_final: 0.8974 (mt) REVERT: B 333 ILE cc_start: 0.8503 (tp) cc_final: 0.8264 (tp) REVERT: B 345 LEU cc_start: 0.8179 (mp) cc_final: 0.7962 (mm) REVERT: B 365 MET cc_start: 0.8006 (mpp) cc_final: 0.7774 (mmp) REVERT: B 369 ASP cc_start: 0.8306 (t70) cc_final: 0.6973 (t70) REVERT: B 397 ARG cc_start: 0.7842 (mtp180) cc_final: 0.7316 (mtm180) REVERT: B 435 ASN cc_start: 0.8142 (t0) cc_final: 0.7832 (t0) REVERT: B 442 LEU cc_start: 0.8668 (mt) cc_final: 0.7952 (mm) REVERT: B 443 LEU cc_start: 0.8971 (mp) cc_final: 0.8545 (pp) REVERT: B 446 PHE cc_start: 0.7739 (m-10) cc_final: 0.7167 (m-80) REVERT: B 448 LEU cc_start: 0.8497 (mt) cc_final: 0.7990 (mt) REVERT: B 450 PHE cc_start: 0.8478 (m-80) cc_final: 0.8236 (m-80) REVERT: B 452 MET cc_start: 0.7370 (mpp) cc_final: 0.6516 (mpp) REVERT: B 467 HIS cc_start: 0.8148 (t70) cc_final: 0.7733 (t70) REVERT: B 471 MET cc_start: 0.6611 (tpp) cc_final: 0.6208 (tpp) REVERT: B 535 MET cc_start: 0.8107 (tmm) cc_final: 0.7630 (tmm) REVERT: B 536 LYS cc_start: 0.9113 (mttt) cc_final: 0.8638 (pttt) REVERT: B 555 THR cc_start: 0.9183 (m) cc_final: 0.8872 (m) REVERT: B 559 GLU cc_start: 0.8239 (mt-10) cc_final: 0.7657 (mt-10) REVERT: B 560 GLU cc_start: 0.8483 (mm-30) cc_final: 0.7929 (mm-30) REVERT: B 570 MET cc_start: 0.7787 (mmm) cc_final: 0.7569 (mmm) REVERT: B 583 ARG cc_start: 0.8152 (ttm110) cc_final: 0.7559 (ttm170) REVERT: B 585 LEU cc_start: 0.8726 (mt) cc_final: 0.8217 (mt) REVERT: B 586 GLU cc_start: 0.8108 (tp30) cc_final: 0.7526 (tp30) REVERT: B 607 GLN cc_start: 0.8865 (mt0) cc_final: 0.8493 (mt0) REVERT: B 610 GLU cc_start: 0.7749 (tt0) cc_final: 0.7183 (tm-30) REVERT: B 614 GLU cc_start: 0.8325 (mm-30) cc_final: 0.7432 (mm-30) REVERT: B 617 GLN cc_start: 0.8874 (mt0) cc_final: 0.8467 (mt0) REVERT: C 17 PHE cc_start: 0.7181 (t80) cc_final: 0.6720 (t80) REVERT: C 80 TYR cc_start: 0.6879 (m-80) cc_final: 0.6584 (m-80) REVERT: C 85 ILE cc_start: 0.8709 (mm) cc_final: 0.8246 (mm) REVERT: C 90 MET cc_start: 0.8664 (mtm) cc_final: 0.8434 (ptp) REVERT: C 130 ILE cc_start: 0.8264 (mt) cc_final: 0.7215 (mp) REVERT: C 142 ARG cc_start: 0.7997 (ptp-170) cc_final: 0.7673 (ptp-170) REVERT: C 162 HIS cc_start: 0.6997 (t70) cc_final: 0.6782 (t-90) REVERT: C 244 ILE cc_start: 0.8505 (mm) cc_final: 0.8197 (mm) REVERT: C 245 TYR cc_start: 0.8327 (t80) cc_final: 0.7987 (t80) REVERT: C 246 ARG cc_start: 0.8431 (mmt180) cc_final: 0.7972 (mmt180) REVERT: C 250 ILE cc_start: 0.7928 (mt) cc_final: 0.7491 (mt) REVERT: C 260 LYS cc_start: 0.7805 (ttmt) cc_final: 0.7597 (ttpt) REVERT: C 264 LYS cc_start: 0.8084 (mttp) cc_final: 0.7841 (mptt) REVERT: C 266 HIS cc_start: 0.7207 (p-80) cc_final: 0.6998 (p-80) REVERT: C 299 LEU cc_start: 0.8895 (tp) cc_final: 0.8622 (tp) REVERT: C 302 GLU cc_start: 0.8429 (tp30) cc_final: 0.7758 (tp30) REVERT: C 303 LEU cc_start: 0.8806 (mt) cc_final: 0.8598 (mt) REVERT: C 306 LYS cc_start: 0.8137 (mttt) cc_final: 0.7433 (mtpp) REVERT: C 312 ARG cc_start: 0.8022 (mtt90) cc_final: 0.7772 (mtt180) REVERT: C 328 LYS cc_start: 0.8816 (mttt) cc_final: 0.7764 (mttt) REVERT: C 329 LYS cc_start: 0.8730 (mttt) cc_final: 0.8391 (ptpt) REVERT: C 372 GLN cc_start: 0.8830 (mm110) cc_final: 0.8372 (mm110) REVERT: C 410 GLN cc_start: 0.8455 (mm-40) cc_final: 0.8044 (mm-40) REVERT: C 416 LEU cc_start: 0.8718 (mt) cc_final: 0.8285 (mt) REVERT: C 423 CYS cc_start: 0.7984 (m) cc_final: 0.7545 (m) REVERT: C 430 MET cc_start: 0.8349 (mmm) cc_final: 0.7834 (mmm) REVERT: C 443 GLU cc_start: 0.8381 (mt-10) cc_final: 0.8155 (mt-10) REVERT: C 444 GLN cc_start: 0.8064 (mm-40) cc_final: 0.7749 (tp40) REVERT: C 446 THR cc_start: 0.7810 (m) cc_final: 0.7528 (m) REVERT: C 459 ASN cc_start: 0.7507 (m-40) cc_final: 0.7009 (m-40) REVERT: C 465 LEU cc_start: 0.6788 (tp) cc_final: 0.6479 (tp) REVERT: C 490 THR cc_start: 0.8525 (p) cc_final: 0.8109 (m) REVERT: C 494 ARG cc_start: 0.7418 (mtm180) cc_final: 0.6975 (ptt180) REVERT: C 500 LEU cc_start: 0.8010 (mp) cc_final: 0.7797 (mp) REVERT: C 510 ASP cc_start: 0.8375 (m-30) cc_final: 0.8097 (m-30) REVERT: C 511 ARG cc_start: 0.8522 (ttt180) cc_final: 0.8207 (tmt-80) REVERT: C 513 LEU cc_start: 0.8630 (tp) cc_final: 0.8332 (tp) REVERT: C 516 HIS cc_start: 0.8369 (t70) cc_final: 0.7703 (t70) REVERT: C 517 LEU cc_start: 0.9082 (mt) cc_final: 0.8391 (mt) REVERT: C 535 MET cc_start: 0.8309 (ppp) cc_final: 0.7972 (tmm) REVERT: C 541 TYR cc_start: 0.9091 (t80) cc_final: 0.8320 (t80) REVERT: C 550 MET cc_start: 0.7892 (ttp) cc_final: 0.7589 (ttp) REVERT: C 563 GLU cc_start: 0.8543 (mt-10) cc_final: 0.8253 (mp0) REVERT: C 584 GLN cc_start: 0.8596 (mp10) cc_final: 0.8246 (mp10) REVERT: C 586 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7919 (mt-10) REVERT: C 611 GLU cc_start: 0.7526 (tp30) cc_final: 0.6859 (tp30) REVERT: C 616 HIS cc_start: 0.8718 (t70) cc_final: 0.8471 (t70) REVERT: C 617 ARG cc_start: 0.8707 (ttp-170) cc_final: 0.7947 (ptp-170) REVERT: C 618 GLU cc_start: 0.8514 (mm-30) cc_final: 0.8049 (mm-30) REVERT: C 621 LYS cc_start: 0.9213 (mtmt) cc_final: 0.8847 (mttp) REVERT: D 65 GLU cc_start: 0.8778 (mt-10) cc_final: 0.8478 (pm20) REVERT: D 66 HIS cc_start: 0.7711 (m90) cc_final: 0.6947 (m-70) REVERT: D 71 GLU cc_start: 0.7837 (tp30) cc_final: 0.7608 (tm-30) REVERT: D 72 GLU cc_start: 0.7720 (pt0) cc_final: 0.7509 (tp30) REVERT: D 289 GLU cc_start: 0.8107 (mt-10) cc_final: 0.7657 (mp0) REVERT: D 290 GLU cc_start: 0.8941 (pt0) cc_final: 0.8346 (pt0) REVERT: D 291 GLU cc_start: 0.8961 (mt-10) cc_final: 0.8245 (tp30) REVERT: D 292 GLU cc_start: 0.9214 (tt0) cc_final: 0.8854 (tm-30) REVERT: D 294 ARG cc_start: 0.9188 (mtt180) cc_final: 0.8849 (mtt-85) REVERT: D 296 LEU cc_start: 0.9109 (mp) cc_final: 0.8634 (mp) REVERT: D 303 TYR cc_start: 0.8669 (t80) cc_final: 0.8044 (t80) REVERT: D 304 GLU cc_start: 0.8533 (mp0) cc_final: 0.7880 (mp0) REVERT: D 351 LEU cc_start: 0.7991 (mt) cc_final: 0.7783 (mt) REVERT: D 363 LYS cc_start: 0.8158 (mttt) cc_final: 0.7771 (mmtm) REVERT: D 366 GLU cc_start: 0.8039 (tt0) cc_final: 0.7052 (tp30) REVERT: D 390 MET cc_start: 0.7633 (mpp) cc_final: 0.7260 (mpp) REVERT: D 405 MET cc_start: 0.8160 (mtp) cc_final: 0.7620 (mtp) REVERT: D 429 ILE cc_start: 0.9041 (tt) cc_final: 0.8474 (pt) REVERT: D 430 HIS cc_start: 0.8053 (t70) cc_final: 0.7623 (t70) REVERT: D 434 GLU cc_start: 0.8502 (tt0) cc_final: 0.8219 (tt0) REVERT: D 436 GLN cc_start: 0.7881 (mp10) cc_final: 0.7563 (mp10) REVERT: D 456 LEU cc_start: 0.8450 (mt) cc_final: 0.8186 (mt) REVERT: D 478 MET cc_start: 0.5047 (mpp) cc_final: 0.4232 (mpp) REVERT: D 481 ILE cc_start: 0.8507 (tt) cc_final: 0.7526 (tt) REVERT: D 529 LYS cc_start: 0.7081 (mmtp) cc_final: 0.6516 (pttm) REVERT: D 530 LEU cc_start: 0.8023 (mt) cc_final: 0.7484 (mt) REVERT: D 533 PHE cc_start: 0.7304 (m-10) cc_final: 0.6853 (m-80) REVERT: D 540 LYS cc_start: 0.9066 (tmtt) cc_final: 0.8768 (tmtt) REVERT: D 552 LYS cc_start: 0.9231 (tptp) cc_final: 0.8914 (tptp) REVERT: D 556 ARG cc_start: 0.8812 (tpp-160) cc_final: 0.8281 (tpp-160) REVERT: D 558 ILE cc_start: 0.9199 (mt) cc_final: 0.8940 (mm) REVERT: D 559 ILE cc_start: 0.9134 (mt) cc_final: 0.8590 (mt) REVERT: D 605 GLU cc_start: 0.7938 (pp20) cc_final: 0.7722 (tm-30) REVERT: D 616 GLN cc_start: 0.8627 (tp40) cc_final: 0.8236 (tp40) REVERT: D 620 LEU cc_start: 0.8661 (mt) cc_final: 0.8419 (mt) REVERT: D 638 GLU cc_start: 0.6927 (mm-30) cc_final: 0.6597 (mm-30) REVERT: D 654 PHE cc_start: 0.6805 (t80) cc_final: 0.6415 (t80) REVERT: D 668 ASP cc_start: 0.9027 (m-30) cc_final: 0.8729 (m-30) REVERT: D 672 GLN cc_start: 0.8019 (mp10) cc_final: 0.7465 (mt0) REVERT: D 702 TYR cc_start: 0.6635 (t80) cc_final: 0.6184 (t80) REVERT: E 11 LYS cc_start: 0.8421 (tptp) cc_final: 0.8125 (tptp) REVERT: E 13 PHE cc_start: 0.8732 (m-80) cc_final: 0.8505 (m-80) REVERT: E 55 ASN cc_start: 0.7896 (t0) cc_final: 0.7568 (t0) REVERT: E 58 LEU cc_start: 0.8796 (mt) cc_final: 0.7990 (mt) REVERT: E 133 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7468 (mm-30) REVERT: E 145 GLN cc_start: 0.8123 (tt0) cc_final: 0.7777 (tt0) REVERT: E 198 LEU cc_start: 0.8770 (mt) cc_final: 0.8558 (mt) REVERT: E 206 SER cc_start: 0.8002 (m) cc_final: 0.7775 (p) REVERT: E 220 GLN cc_start: 0.8664 (mm-40) cc_final: 0.8312 (mp10) REVERT: E 275 LEU cc_start: 0.8297 (tt) cc_final: 0.7853 (tp) REVERT: E 281 PHE cc_start: 0.7168 (p90) cc_final: 0.6724 (p90) REVERT: E 282 LEU cc_start: 0.6292 (mt) cc_final: 0.5929 (mt) REVERT: E 318 GLU cc_start: 0.8880 (mt-10) cc_final: 0.8286 (mt-10) REVERT: E 322 GLU cc_start: 0.8786 (mm-30) cc_final: 0.8427 (mm-30) REVERT: E 323 MET cc_start: 0.8661 (mmm) cc_final: 0.8159 (mmm) REVERT: E 330 TYR cc_start: 0.8140 (p90) cc_final: 0.7648 (p90) REVERT: E 334 CYS cc_start: 0.9080 (m) cc_final: 0.8669 (p) REVERT: E 348 LYS cc_start: 0.8976 (pttt) cc_final: 0.8631 (pttt) REVERT: E 352 LEU cc_start: 0.9004 (tp) cc_final: 0.8714 (tp) REVERT: E 356 PHE cc_start: 0.8183 (m-10) cc_final: 0.7860 (m-10) REVERT: E 372 ASP cc_start: 0.7218 (m-30) cc_final: 0.6987 (m-30) REVERT: E 375 VAL cc_start: 0.8760 (p) cc_final: 0.8371 (t) REVERT: E 393 GLU cc_start: 0.8664 (mm-30) cc_final: 0.8264 (mm-30) REVERT: E 433 MET cc_start: 0.8334 (mtp) cc_final: 0.7787 (mtp) REVERT: E 441 CYS cc_start: 0.7872 (m) cc_final: 0.7653 (m) REVERT: E 444 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7471 (tt0) REVERT: E 448 MET cc_start: 0.7485 (ptt) cc_final: 0.7243 (ptt) REVERT: E 453 GLN cc_start: 0.8047 (tm-30) cc_final: 0.7264 (tm-30) REVERT: E 456 ILE cc_start: 0.8372 (tt) cc_final: 0.8056 (tt) REVERT: E 457 HIS cc_start: 0.8323 (t-90) cc_final: 0.8107 (t-90) REVERT: E 460 MET cc_start: 0.8388 (mtp) cc_final: 0.7692 (mtp) REVERT: E 462 GLN cc_start: 0.8169 (mm-40) cc_final: 0.7765 (mm-40) REVERT: E 463 GLN cc_start: 0.7977 (mp10) cc_final: 0.7339 (mp-120) REVERT: E 479 ARG cc_start: 0.7764 (mmt180) cc_final: 0.7290 (mmt-90) REVERT: E 482 ILE cc_start: 0.8255 (mp) cc_final: 0.8052 (mp) REVERT: E 509 ILE cc_start: 0.9046 (mp) cc_final: 0.8822 (tp) REVERT: E 510 MET cc_start: 0.8668 (ptm) cc_final: 0.8139 (ptm) REVERT: E 513 PHE cc_start: 0.7268 (m-80) cc_final: 0.6641 (m-80) REVERT: E 515 LEU cc_start: 0.8517 (mp) cc_final: 0.8194 (mp) REVERT: E 517 PHE cc_start: 0.7709 (m-80) cc_final: 0.7395 (m-80) REVERT: E 534 ARG cc_start: 0.9047 (ttt180) cc_final: 0.8575 (ttt180) REVERT: E 535 ILE cc_start: 0.8913 (mt) cc_final: 0.8597 (mt) REVERT: E 539 HIS cc_start: 0.8693 (m170) cc_final: 0.8388 (m170) REVERT: E 550 TYR cc_start: 0.6875 (p90) cc_final: 0.6057 (p90) REVERT: E 557 ARG cc_start: 0.8744 (mtm-85) cc_final: 0.8040 (ptp-170) REVERT: E 561 PHE cc_start: 0.8366 (m-80) cc_final: 0.7697 (m-80) REVERT: E 566 LYS cc_start: 0.7252 (mmtm) cc_final: 0.6700 (mttt) REVERT: E 572 GLU cc_start: 0.8232 (pm20) cc_final: 0.7918 (pm20) REVERT: E 576 PHE cc_start: 0.8497 (t80) cc_final: 0.7454 (t80) REVERT: E 577 ILE cc_start: 0.8742 (mt) cc_final: 0.8397 (mt) REVERT: E 579 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8205 (pp20) REVERT: E 582 LYS cc_start: 0.9055 (tttt) cc_final: 0.8832 (tttt) REVERT: E 605 GLU cc_start: 0.8789 (mt-10) cc_final: 0.8520 (mt-10) REVERT: E 614 MET cc_start: 0.8421 (mtt) cc_final: 0.8074 (mtt) REVERT: E 616 ARG cc_start: 0.8546 (ttm-80) cc_final: 0.8062 (mtt-85) REVERT: E 624 GLN cc_start: 0.7861 (mt0) cc_final: 0.7316 (mm-40) REVERT: E 627 HIS cc_start: 0.7905 (m90) cc_final: 0.7542 (m90) REVERT: E 629 LYS cc_start: 0.8759 (mttt) cc_final: 0.8003 (mttt) REVERT: E 632 PHE cc_start: 0.8461 (m-10) cc_final: 0.7495 (m-80) REVERT: E 633 ARG cc_start: 0.8719 (mtm-85) cc_final: 0.8450 (mtm110) REVERT: F 69 TYR cc_start: 0.7849 (m-80) cc_final: 0.7601 (m-80) REVERT: F 146 ARG cc_start: 0.8493 (ttm110) cc_final: 0.7892 (ttm110) REVERT: F 162 ILE cc_start: 0.8636 (mm) cc_final: 0.8043 (mm) REVERT: F 232 LYS cc_start: 0.7487 (tppt) cc_final: 0.6465 (tppt) REVERT: F 233 MET cc_start: 0.7121 (mmm) cc_final: 0.6838 (mmm) REVERT: F 234 GLN cc_start: 0.7798 (mt0) cc_final: 0.7576 (tp-100) REVERT: F 247 ARG cc_start: 0.8178 (mmm-85) cc_final: 0.7723 (mmp80) REVERT: F 266 HIS cc_start: 0.7356 (t70) cc_final: 0.7055 (t70) REVERT: F 293 TYR cc_start: 0.6477 (m-10) cc_final: 0.5887 (m-10) REVERT: F 295 GLU cc_start: 0.7507 (mp0) cc_final: 0.7217 (pm20) REVERT: F 298 ARG cc_start: 0.7705 (mmm160) cc_final: 0.7331 (mmm160) REVERT: F 376 MET cc_start: 0.7071 (mpp) cc_final: 0.6542 (mpp) REVERT: F 389 TYR cc_start: 0.8871 (t80) cc_final: 0.8435 (t80) REVERT: F 392 ARG cc_start: 0.8255 (mtm-85) cc_final: 0.7745 (mtm-85) REVERT: F 393 LEU cc_start: 0.9135 (mm) cc_final: 0.8202 (mm) REVERT: F 435 GLN cc_start: 0.7630 (mp10) cc_final: 0.7424 (mp10) REVERT: F 437 VAL cc_start: 0.7269 (t) cc_final: 0.6925 (t) REVERT: F 442 GLU cc_start: 0.7962 (mt-10) cc_final: 0.7550 (mt-10) REVERT: F 443 PHE cc_start: 0.8206 (t80) cc_final: 0.7855 (t80) REVERT: F 445 LYS cc_start: 0.8373 (mmtt) cc_final: 0.7968 (mmmm) REVERT: F 452 THR cc_start: 0.8674 (m) cc_final: 0.7934 (p) REVERT: F 456 GLU cc_start: 0.8837 (mt-10) cc_final: 0.8563 (mt-10) REVERT: F 503 LEU cc_start: 0.7644 (tp) cc_final: 0.7038 (tp) REVERT: F 504 PRO cc_start: 0.7943 (Cg_exo) cc_final: 0.7705 (Cg_endo) REVERT: F 508 LEU cc_start: 0.8942 (mt) cc_final: 0.8629 (mt) REVERT: F 511 PHE cc_start: 0.8090 (m-10) cc_final: 0.7601 (m-80) REVERT: F 523 ARG cc_start: 0.8877 (mpp-170) cc_final: 0.8414 (mtm-85) REVERT: F 548 GLU cc_start: 0.8212 (pm20) cc_final: 0.7769 (pm20) REVERT: F 550 LEU cc_start: 0.7733 (mt) cc_final: 0.7444 (mp) REVERT: F 552 MET cc_start: 0.8569 (mtt) cc_final: 0.8120 (tpt) REVERT: F 554 LEU cc_start: 0.8708 (mt) cc_final: 0.8351 (mt) REVERT: F 562 CYS cc_start: 0.8438 (m) cc_final: 0.8022 (m) REVERT: F 583 GLU cc_start: 0.8670 (mt-10) cc_final: 0.7966 (mt-10) REVERT: F 584 MET cc_start: 0.8977 (ttp) cc_final: 0.8705 (ttp) REVERT: F 586 ARG cc_start: 0.8826 (ttp-170) cc_final: 0.8334 (tmm-80) REVERT: F 612 LEU cc_start: 0.8707 (mt) cc_final: 0.8411 (mt) REVERT: F 614 ARG cc_start: 0.8567 (mtt90) cc_final: 0.8297 (mmt90) REVERT: F 619 ASP cc_start: 0.6913 (m-30) cc_final: 0.6657 (m-30) REVERT: F 624 GLU cc_start: 0.8312 (pm20) cc_final: 0.8027 (pm20) REVERT: F 625 ASP cc_start: 0.7917 (m-30) cc_final: 0.7048 (m-30) REVERT: F 628 GLU cc_start: 0.8227 (tp30) cc_final: 0.7485 (tp30) REVERT: F 631 ARG cc_start: 0.8845 (tmm160) cc_final: 0.8552 (tmm-80) REVERT: F 633 MET cc_start: 0.8716 (tpp) cc_final: 0.8465 (tpp) outliers start: 12 outliers final: 2 residues processed: 939 average time/residue: 0.1835 time to fit residues: 257.2768 Evaluate side-chains 852 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 849 time to evaluate : 0.966 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 120 optimal weight: 0.5980 chunk 47 optimal weight: 0.4980 chunk 69 optimal weight: 8.9990 chunk 271 optimal weight: 5.9990 chunk 183 optimal weight: 1.9990 chunk 172 optimal weight: 3.9990 chunk 165 optimal weight: 6.9990 chunk 296 optimal weight: 0.9980 chunk 215 optimal weight: 0.4980 chunk 148 optimal weight: 10.0000 chunk 210 optimal weight: 0.7980 overall best weight: 0.6780 ------------------------------------------------------------------------------- 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 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 493 HIS ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 231 ASN B 277 HIS B 439 GLN B 540 HIS C 93 ASN C 546 HIS D 435 GLN D 555 ASN ** E 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 423 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 457 HIS E 487 ASN ** E 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 236 HIS F 343 HIS F 532 HIS F 566 GLN F 627 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4407 r_free = 0.4407 target = 0.167669 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3984 r_free = 0.3984 target = 0.131502 restraints weight = 61954.600| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.4035 r_free = 0.4035 target = 0.135610 restraints weight = 41090.330| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.4091 r_free = 0.4091 target = 0.140086 restraints weight = 30924.647| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.4128 r_free = 0.4128 target = 0.143132 restraints weight = 23640.394| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.4155 r_free = 0.4155 target = 0.145448 restraints weight = 19013.293| |-----------------------------------------------------------------------------| r_work (final): 0.4138 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6629 moved from start: 0.5716 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 26232 Z= 0.157 Angle : 0.784 13.077 35349 Z= 0.407 Chirality : 0.047 0.557 4035 Planarity : 0.006 0.078 4565 Dihedral : 7.188 55.059 3563 Min Nonbonded Distance : 2.416 Molprobity Statistics. All-atom Clashscore : 16.72 Ramachandran Plot: Outliers : 0.60 % Allowed : 10.30 % Favored : 89.10 % Rotamer: Outliers : 0.28 % Allowed : 3.38 % Favored : 96.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.32 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.82 (0.14), residues: 3175 helix: -0.92 (0.14), residues: 1200 sheet: -2.59 (0.23), residues: 380 loop : -2.45 (0.16), residues: 1595 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.041 0.001 ARG B 386 TYR 0.026 0.002 TYR E 401 PHE 0.031 0.002 PHE D 669 TRP 0.012 0.001 TRP E 734 HIS 0.010 0.001 HIS B 163 Details of bonding type rmsd covalent geometry : bond 0.00335 (26229) covalent geometry : angle 0.78351 (35345) SS BOND : bond 0.00785 ( 2) SS BOND : angle 1.18544 ( 4) hydrogen bonds : bond 0.04803 ( 916) hydrogen bonds : angle 6.37372 ( 2562) Misc. bond : bond 0.01117 ( 1) *********************** 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 929 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 921 time to evaluate : 1.204 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: 0.8965 (mp0) cc_final: 0.8663 (pm20) REVERT: A 8 ARG cc_start: 0.9124 (mtp180) cc_final: 0.8876 (tpm170) REVERT: A 32 MET cc_start: 0.8621 (tmm) cc_final: 0.8346 (tmm) REVERT: A 187 ARG cc_start: 0.8079 (ttt180) cc_final: 0.7049 (mmm-85) REVERT: A 214 ASP cc_start: 0.8083 (t70) cc_final: 0.7833 (t0) REVERT: A 252 ASN cc_start: 0.7943 (m110) cc_final: 0.7156 (t0) REVERT: A 302 LYS cc_start: 0.8625 (mttt) cc_final: 0.8228 (mttt) REVERT: A 303 ARG cc_start: 0.8427 (ttm-80) cc_final: 0.7909 (ttp-110) REVERT: A 305 LEU cc_start: 0.9015 (mt) cc_final: 0.8794 (mt) REVERT: A 332 CYS cc_start: 0.7164 (t) cc_final: 0.6599 (t) REVERT: A 345 TYR cc_start: 0.7041 (m-80) cc_final: 0.6544 (m-80) REVERT: A 347 GLU cc_start: 0.8438 (pt0) cc_final: 0.7766 (pt0) REVERT: A 352 ARG cc_start: 0.7270 (tpt90) cc_final: 0.6823 (tpm170) REVERT: A 397 ASP cc_start: 0.7717 (t0) cc_final: 0.7326 (t0) REVERT: A 398 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7076 (mt-10) REVERT: A 407 ARG cc_start: 0.8725 (mtt180) cc_final: 0.8234 (mtp85) REVERT: A 416 GLN cc_start: 0.8424 (mm-40) cc_final: 0.7668 (mm-40) REVERT: A 417 GLN cc_start: 0.8674 (mt0) cc_final: 0.8141 (mp10) REVERT: A 450 SER cc_start: 0.7856 (p) cc_final: 0.7439 (t) REVERT: A 453 PHE cc_start: 0.8390 (t80) cc_final: 0.8019 (t80) REVERT: A 483 GLU cc_start: 0.8902 (tt0) cc_final: 0.7775 (tt0) REVERT: A 484 MET cc_start: 0.8676 (mtp) cc_final: 0.7669 (mtp) REVERT: A 485 LEU cc_start: 0.8684 (mp) cc_final: 0.8047 (mp) REVERT: A 487 ARG cc_start: 0.8820 (mtt-85) cc_final: 0.8366 (mtt-85) REVERT: A 488 PHE cc_start: 0.8410 (m-10) cc_final: 0.7871 (m-80) REVERT: A 495 ARG cc_start: 0.8584 (tpm170) cc_final: 0.8233 (tpm170) REVERT: A 528 GLU cc_start: 0.8202 (mp0) cc_final: 0.7259 (tp30) REVERT: A 548 MET cc_start: 0.7579 (ptt) cc_final: 0.7278 (ptt) REVERT: A 561 ARG cc_start: 0.8741 (ttt180) cc_final: 0.7968 (ttt180) REVERT: A 573 THR cc_start: 0.7699 (p) cc_final: 0.7487 (m) REVERT: A 581 ILE cc_start: 0.8635 (mt) cc_final: 0.8249 (mt) REVERT: A 585 GLU cc_start: 0.8347 (mt-10) cc_final: 0.7963 (mt-10) REVERT: A 598 GLU cc_start: 0.8837 (pm20) cc_final: 0.8502 (mm-30) REVERT: A 606 ARG cc_start: 0.9146 (mtt90) cc_final: 0.8415 (tpp80) REVERT: A 608 MET cc_start: 0.8713 (mmm) cc_final: 0.8322 (mmm) REVERT: A 609 LEU cc_start: 0.8987 (mt) cc_final: 0.8376 (pp) REVERT: A 612 PHE cc_start: 0.8918 (m-10) cc_final: 0.8620 (m-80) REVERT: A 618 PHE cc_start: 0.8139 (p90) cc_final: 0.7765 (p90) REVERT: B 87 PHE cc_start: 0.7663 (m-80) cc_final: 0.7121 (m-80) REVERT: B 97 ILE cc_start: 0.8796 (tt) cc_final: 0.8065 (tt) REVERT: B 101 CYS cc_start: 0.6898 (m) cc_final: 0.6245 (t) REVERT: B 160 TYR cc_start: 0.7727 (m-10) cc_final: 0.7471 (m-80) REVERT: B 169 GLN cc_start: 0.8458 (mp10) cc_final: 0.8178 (mp10) REVERT: B 170 GLU cc_start: 0.8270 (pt0) cc_final: 0.8018 (pt0) REVERT: B 171 MET cc_start: 0.8617 (ttp) cc_final: 0.7820 (tmm) REVERT: B 187 ILE cc_start: 0.8471 (mm) cc_final: 0.7976 (tp) REVERT: B 194 ASP cc_start: 0.8477 (m-30) cc_final: 0.8220 (t70) REVERT: B 201 ARG cc_start: 0.8251 (mpt180) cc_final: 0.7553 (mpt180) REVERT: B 234 GLN cc_start: 0.7883 (mm110) cc_final: 0.7479 (mm-40) REVERT: B 265 GLN cc_start: 0.8655 (mm-40) cc_final: 0.8035 (mm-40) REVERT: B 274 ILE cc_start: 0.8096 (mt) cc_final: 0.7755 (mp) REVERT: B 281 LYS cc_start: 0.8764 (mttt) cc_final: 0.8258 (mmtt) REVERT: B 284 ILE cc_start: 0.8945 (OUTLIER) cc_final: 0.8584 (mp) REVERT: B 285 LEU cc_start: 0.8975 (tp) cc_final: 0.8535 (tp) REVERT: B 286 CYS cc_start: 0.8948 (m) cc_final: 0.8691 (m) REVERT: B 288 LEU cc_start: 0.8998 (mt) cc_final: 0.8764 (mt) REVERT: B 308 ILE cc_start: 0.8500 (mt) cc_final: 0.8256 (mp) REVERT: B 310 LEU cc_start: 0.8206 (mt) cc_final: 0.7919 (mm) REVERT: B 321 LEU cc_start: 0.8714 (mt) cc_final: 0.8456 (mt) REVERT: B 322 LEU cc_start: 0.9157 (mt) cc_final: 0.8955 (mt) REVERT: B 333 ILE cc_start: 0.8497 (tp) cc_final: 0.8274 (tp) REVERT: B 365 MET cc_start: 0.7902 (mpp) cc_final: 0.7436 (mmp) REVERT: B 369 ASP cc_start: 0.8434 (t70) cc_final: 0.7343 (t70) REVERT: B 370 ARG cc_start: 0.8088 (mpt180) cc_final: 0.7597 (mpt180) REVERT: B 383 ASP cc_start: 0.8578 (m-30) cc_final: 0.8327 (m-30) REVERT: B 408 ARG cc_start: 0.7907 (mtm180) cc_final: 0.7254 (mtm110) REVERT: B 416 LEU cc_start: 0.8163 (tp) cc_final: 0.7958 (tp) REVERT: B 435 ASN cc_start: 0.8103 (t0) cc_final: 0.7509 (t0) REVERT: B 442 LEU cc_start: 0.8562 (mt) cc_final: 0.8038 (mt) REVERT: B 443 LEU cc_start: 0.9005 (mp) cc_final: 0.8599 (pp) REVERT: B 446 PHE cc_start: 0.7673 (m-10) cc_final: 0.7085 (m-80) REVERT: B 448 LEU cc_start: 0.8456 (mt) cc_final: 0.7959 (mt) REVERT: B 450 PHE cc_start: 0.8505 (m-80) cc_final: 0.8203 (m-80) REVERT: B 452 MET cc_start: 0.7426 (mpp) cc_final: 0.6565 (mpp) REVERT: B 467 HIS cc_start: 0.8026 (t70) cc_final: 0.7313 (t70) REVERT: B 471 MET cc_start: 0.6712 (tpp) cc_final: 0.6298 (tpp) REVERT: B 535 MET cc_start: 0.8110 (tmm) cc_final: 0.7595 (tmm) REVERT: B 536 LYS cc_start: 0.9086 (mttt) cc_final: 0.8555 (ptmt) REVERT: B 540 HIS cc_start: 0.8703 (m90) cc_final: 0.8461 (m-70) REVERT: B 555 THR cc_start: 0.9146 (m) cc_final: 0.8811 (m) REVERT: B 559 GLU cc_start: 0.8338 (mt-10) cc_final: 0.8030 (mt-10) REVERT: B 570 MET cc_start: 0.7632 (mmm) cc_final: 0.7413 (mmm) REVERT: B 583 ARG cc_start: 0.8032 (ttm110) cc_final: 0.7395 (ttm170) REVERT: B 585 LEU cc_start: 0.8676 (mt) cc_final: 0.8279 (mt) REVERT: B 586 GLU cc_start: 0.8207 (tp30) cc_final: 0.7614 (tp30) REVERT: B 607 GLN cc_start: 0.8830 (mt0) cc_final: 0.8511 (mt0) REVERT: B 610 GLU cc_start: 0.7671 (tt0) cc_final: 0.7114 (tm-30) REVERT: B 614 GLU cc_start: 0.8332 (mm-30) cc_final: 0.7313 (mm-30) REVERT: B 617 GLN cc_start: 0.8869 (mt0) cc_final: 0.8445 (mt0) REVERT: C 17 PHE cc_start: 0.6912 (t80) cc_final: 0.6709 (t80) REVERT: C 78 ILE cc_start: 0.7996 (pt) cc_final: 0.7693 (mp) REVERT: C 80 TYR cc_start: 0.6915 (m-80) cc_final: 0.6668 (m-80) REVERT: C 85 ILE cc_start: 0.8681 (mm) cc_final: 0.8193 (mm) REVERT: C 88 PHE cc_start: 0.8013 (m-80) cc_final: 0.7704 (m-80) REVERT: C 90 MET cc_start: 0.8626 (mtm) cc_final: 0.8350 (ptp) REVERT: C 122 MET cc_start: 0.7028 (ppp) cc_final: 0.6789 (ppp) REVERT: C 130 ILE cc_start: 0.8206 (mt) cc_final: 0.7122 (mp) REVERT: C 142 ARG cc_start: 0.7983 (ptp-170) cc_final: 0.7644 (ptp-170) REVERT: C 162 HIS cc_start: 0.7179 (t70) cc_final: 0.6744 (t-90) REVERT: C 188 MET cc_start: 0.8032 (tmm) cc_final: 0.7787 (tmm) REVERT: C 202 MET cc_start: 0.7602 (mmp) cc_final: 0.7366 (mmp) REVERT: C 245 TYR cc_start: 0.8348 (t80) cc_final: 0.8022 (t80) REVERT: C 246 ARG cc_start: 0.8413 (mmt180) cc_final: 0.7954 (mmt180) REVERT: C 250 ILE cc_start: 0.7941 (mt) cc_final: 0.7518 (mt) REVERT: C 297 VAL cc_start: 0.9595 (t) cc_final: 0.9237 (t) REVERT: C 299 LEU cc_start: 0.8880 (tp) cc_final: 0.8634 (tp) REVERT: C 301 LYS cc_start: 0.9060 (mttt) cc_final: 0.8468 (mttt) REVERT: C 302 GLU cc_start: 0.8419 (tp30) cc_final: 0.7621 (tp30) REVERT: C 305 ARG cc_start: 0.8561 (mtm-85) cc_final: 0.8268 (mtm-85) REVERT: C 306 LYS cc_start: 0.8210 (mttt) cc_final: 0.7545 (mtpt) REVERT: C 309 ILE cc_start: 0.7762 (pt) cc_final: 0.7023 (pt) REVERT: C 312 ARG cc_start: 0.7958 (mtt90) cc_final: 0.7281 (mtm-85) REVERT: C 328 LYS cc_start: 0.8773 (mttt) cc_final: 0.7715 (mttt) REVERT: C 329 LYS cc_start: 0.8751 (mttt) cc_final: 0.8441 (ptpt) REVERT: C 335 LEU cc_start: 0.9137 (mt) cc_final: 0.8918 (mt) REVERT: C 372 GLN cc_start: 0.8840 (mm110) cc_final: 0.8434 (mm110) REVERT: C 410 GLN cc_start: 0.8497 (mm-40) cc_final: 0.8014 (mp10) REVERT: C 423 CYS cc_start: 0.7843 (m) cc_final: 0.7409 (m) REVERT: C 430 MET cc_start: 0.8301 (mmm) cc_final: 0.7826 (mmt) REVERT: C 443 GLU cc_start: 0.8316 (mt-10) cc_final: 0.8061 (mt-10) REVERT: C 444 GLN cc_start: 0.8018 (mm-40) cc_final: 0.7370 (tp40) REVERT: C 446 THR cc_start: 0.7778 (m) cc_final: 0.6578 (m) REVERT: C 449 ILE cc_start: 0.7897 (mp) cc_final: 0.7469 (tt) REVERT: C 459 ASN cc_start: 0.7610 (m-40) cc_final: 0.7106 (m-40) REVERT: C 465 LEU cc_start: 0.6693 (tp) cc_final: 0.6445 (tp) REVERT: C 494 ARG cc_start: 0.7463 (mtm180) cc_final: 0.6971 (ptt90) REVERT: C 495 PHE cc_start: 0.6918 (m-10) cc_final: 0.6465 (m-10) REVERT: C 510 ASP cc_start: 0.8344 (m-30) cc_final: 0.8028 (m-30) REVERT: C 511 ARG cc_start: 0.8515 (ttt180) cc_final: 0.8227 (tmt-80) REVERT: C 512 ARG cc_start: 0.8728 (mtt180) cc_final: 0.8133 (mtm110) REVERT: C 513 LEU cc_start: 0.8642 (tp) cc_final: 0.8333 (tp) REVERT: C 515 HIS cc_start: 0.8242 (t70) cc_final: 0.7847 (t70) REVERT: C 516 HIS cc_start: 0.8349 (t70) cc_final: 0.7627 (t70) REVERT: C 517 LEU cc_start: 0.9140 (mt) cc_final: 0.8549 (mt) REVERT: C 535 MET cc_start: 0.8235 (ppp) cc_final: 0.7870 (tmm) REVERT: C 541 TYR cc_start: 0.9067 (t80) cc_final: 0.8153 (t80) REVERT: C 550 MET cc_start: 0.7757 (ttp) cc_final: 0.7388 (ttp) REVERT: C 584 GLN cc_start: 0.8571 (mp10) cc_final: 0.8227 (mp10) REVERT: C 586 GLU cc_start: 0.8243 (mt-10) cc_final: 0.7858 (mt-10) REVERT: C 610 GLU cc_start: 0.8361 (mt-10) cc_final: 0.8040 (tp30) REVERT: C 611 GLU cc_start: 0.7936 (tp30) cc_final: 0.7382 (tp30) REVERT: C 616 HIS cc_start: 0.8728 (t70) cc_final: 0.8336 (t70) REVERT: C 617 ARG cc_start: 0.8737 (ttp-170) cc_final: 0.7949 (ptp-170) REVERT: C 618 GLU cc_start: 0.8578 (mm-30) cc_final: 0.8003 (mm-30) REVERT: D 65 GLU cc_start: 0.8777 (mt-10) cc_final: 0.8484 (pm20) REVERT: D 66 HIS cc_start: 0.7428 (m90) cc_final: 0.6856 (m-70) REVERT: D 289 GLU cc_start: 0.8223 (mt-10) cc_final: 0.8011 (pm20) REVERT: D 290 GLU cc_start: 0.9111 (pt0) cc_final: 0.8552 (pp20) REVERT: D 291 GLU cc_start: 0.8982 (mt-10) cc_final: 0.8275 (mm-30) REVERT: D 292 GLU cc_start: 0.9185 (tt0) cc_final: 0.8971 (tm-30) REVERT: D 296 LEU cc_start: 0.9086 (mp) cc_final: 0.8759 (mp) REVERT: D 303 TYR cc_start: 0.8627 (t80) cc_final: 0.7885 (t80) REVERT: D 351 LEU cc_start: 0.7998 (mt) cc_final: 0.7788 (mt) REVERT: D 363 LYS cc_start: 0.8037 (mttt) cc_final: 0.7676 (mmtm) REVERT: D 366 GLU cc_start: 0.8050 (tt0) cc_final: 0.6992 (tp30) REVERT: D 390 MET cc_start: 0.7326 (mpp) cc_final: 0.7102 (mpp) REVERT: D 405 MET cc_start: 0.8295 (mtp) cc_final: 0.7715 (mtp) REVERT: D 421 MET cc_start: 0.6784 (ptm) cc_final: 0.6503 (ptm) REVERT: D 429 ILE cc_start: 0.9086 (tt) cc_final: 0.8801 (pt) REVERT: D 430 HIS cc_start: 0.8578 (t70) cc_final: 0.8194 (t70) REVERT: D 436 GLN cc_start: 0.8011 (mp10) cc_final: 0.7527 (mp10) REVERT: D 456 LEU cc_start: 0.8520 (mt) cc_final: 0.8246 (mt) REVERT: D 486 ASP cc_start: 0.8586 (t0) cc_final: 0.7916 (m-30) REVERT: D 529 LYS cc_start: 0.7074 (mmtp) cc_final: 0.6523 (pttt) REVERT: D 530 LEU cc_start: 0.7992 (mt) cc_final: 0.7481 (mt) REVERT: D 531 LYS cc_start: 0.8056 (mtpt) cc_final: 0.7577 (mttm) REVERT: D 533 PHE cc_start: 0.7244 (m-10) cc_final: 0.6844 (m-80) REVERT: D 540 LYS cc_start: 0.9072 (tmtt) cc_final: 0.8686 (ttpp) REVERT: D 551 GLU cc_start: 0.8939 (mt-10) cc_final: 0.8683 (mt-10) REVERT: D 552 LYS cc_start: 0.9218 (tptp) cc_final: 0.8507 (ttpp) REVERT: D 556 ARG cc_start: 0.8783 (tpp-160) cc_final: 0.8243 (tpp-160) REVERT: D 558 ILE cc_start: 0.9198 (mt) cc_final: 0.8952 (mt) REVERT: D 559 ILE cc_start: 0.9168 (mt) cc_final: 0.8605 (mt) REVERT: D 605 GLU cc_start: 0.7989 (pp20) cc_final: 0.7345 (tm-30) REVERT: D 638 GLU cc_start: 0.6850 (mm-30) cc_final: 0.6325 (tp30) REVERT: D 649 GLN cc_start: 0.8862 (mt0) cc_final: 0.8466 (mt0) REVERT: D 654 PHE cc_start: 0.6649 (t80) cc_final: 0.6207 (t80) REVERT: E 11 LYS cc_start: 0.8463 (tptp) cc_final: 0.8175 (tptp) REVERT: E 13 PHE cc_start: 0.8800 (m-80) cc_final: 0.8552 (m-80) REVERT: E 16 PHE cc_start: 0.8603 (t80) cc_final: 0.8337 (t80) REVERT: E 63 GLN cc_start: 0.8065 (tt0) cc_final: 0.7772 (tt0) REVERT: E 105 LYS cc_start: 0.8732 (ttmt) cc_final: 0.8521 (ttmt) REVERT: E 123 GLN cc_start: 0.8071 (tt0) cc_final: 0.7620 (mm-40) REVERT: E 133 GLU cc_start: 0.7864 (mm-30) cc_final: 0.7300 (mm-30) REVERT: E 145 GLN cc_start: 0.7932 (tt0) cc_final: 0.7641 (tt0) REVERT: E 156 LYS cc_start: 0.8752 (mttm) cc_final: 0.8130 (mttm) REVERT: E 198 LEU cc_start: 0.8737 (mt) cc_final: 0.8513 (mt) REVERT: E 206 SER cc_start: 0.7998 (m) cc_final: 0.7795 (p) REVERT: E 275 LEU cc_start: 0.8006 (tt) cc_final: 0.7139 (tp) REVERT: E 281 PHE cc_start: 0.7266 (p90) cc_final: 0.6734 (p90) REVERT: E 282 LEU cc_start: 0.5912 (mt) cc_final: 0.5685 (mt) REVERT: E 318 GLU cc_start: 0.8852 (mt-10) cc_final: 0.8302 (mt-10) REVERT: E 322 GLU cc_start: 0.8742 (mm-30) cc_final: 0.8384 (mm-30) REVERT: E 323 MET cc_start: 0.8632 (mmm) cc_final: 0.8106 (mmm) REVERT: E 330 TYR cc_start: 0.7962 (p90) cc_final: 0.7666 (p90) REVERT: E 334 CYS cc_start: 0.9047 (m) cc_final: 0.8730 (m) REVERT: E 348 LYS cc_start: 0.8959 (pttt) cc_final: 0.8708 (pttt) REVERT: E 352 LEU cc_start: 0.9003 (tp) cc_final: 0.8705 (tp) REVERT: E 356 PHE cc_start: 0.8006 (m-10) cc_final: 0.7717 (m-10) REVERT: E 372 ASP cc_start: 0.7224 (m-30) cc_final: 0.7022 (m-30) REVERT: E 388 PHE cc_start: 0.7957 (t80) cc_final: 0.7603 (t80) REVERT: E 393 GLU cc_start: 0.8620 (mm-30) cc_final: 0.8261 (mm-30) REVERT: E 433 MET cc_start: 0.8174 (mtp) cc_final: 0.7967 (mtp) REVERT: E 440 CYS cc_start: 0.8228 (t) cc_final: 0.7669 (t) REVERT: E 442 ILE cc_start: 0.8265 (mm) cc_final: 0.8056 (mm) REVERT: E 444 GLU cc_start: 0.7939 (mt-10) cc_final: 0.7597 (mt-10) REVERT: E 448 MET cc_start: 0.7273 (ptt) cc_final: 0.7072 (ptt) REVERT: E 453 GLN cc_start: 0.7897 (tm-30) cc_final: 0.7147 (tm-30) REVERT: E 456 ILE cc_start: 0.8643 (tt) cc_final: 0.8025 (tt) REVERT: E 457 HIS cc_start: 0.8335 (t70) cc_final: 0.7999 (t70) REVERT: E 460 MET cc_start: 0.8733 (mtp) cc_final: 0.8218 (mtp) REVERT: E 462 GLN cc_start: 0.8271 (mm-40) cc_final: 0.7933 (mm-40) REVERT: E 463 GLN cc_start: 0.8010 (mp10) cc_final: 0.7271 (mp-120) REVERT: E 473 LYS cc_start: 0.8623 (mttm) cc_final: 0.8315 (mmtm) REVERT: E 479 ARG cc_start: 0.7724 (mmt180) cc_final: 0.7192 (mmt-90) REVERT: E 482 ILE cc_start: 0.8260 (mp) cc_final: 0.8036 (mp) REVERT: E 510 MET cc_start: 0.8696 (ptm) cc_final: 0.8178 (ptm) REVERT: E 513 PHE cc_start: 0.7146 (m-80) cc_final: 0.6733 (m-80) REVERT: E 533 ARG cc_start: 0.8514 (ttp-170) cc_final: 0.8214 (mtt90) REVERT: E 534 ARG cc_start: 0.9005 (ttt180) cc_final: 0.8489 (ttt180) REVERT: E 535 ILE cc_start: 0.8893 (mt) cc_final: 0.8546 (mt) REVERT: E 539 HIS cc_start: 0.8629 (m170) cc_final: 0.8326 (m170) REVERT: E 550 TYR cc_start: 0.6784 (p90) cc_final: 0.6072 (p90) REVERT: E 557 ARG cc_start: 0.8729 (mtm-85) cc_final: 0.8438 (mtm-85) REVERT: E 561 PHE cc_start: 0.8488 (m-80) cc_final: 0.7828 (m-80) REVERT: E 566 LYS cc_start: 0.7431 (mmtm) cc_final: 0.6969 (mttt) REVERT: E 576 PHE cc_start: 0.8513 (t80) cc_final: 0.7231 (t80) REVERT: E 577 ILE cc_start: 0.8670 (mt) cc_final: 0.8342 (mt) REVERT: E 579 GLU cc_start: 0.8611 (mt-10) cc_final: 0.8252 (mt-10) REVERT: E 582 LYS cc_start: 0.8970 (tttt) cc_final: 0.8760 (tttt) REVERT: E 605 GLU cc_start: 0.8813 (mt-10) cc_final: 0.8515 (mt-10) REVERT: E 624 GLN cc_start: 0.7919 (mt0) cc_final: 0.7439 (mm-40) REVERT: E 629 LYS cc_start: 0.8743 (mttt) cc_final: 0.7951 (mttt) REVERT: E 632 PHE cc_start: 0.8362 (m-10) cc_final: 0.7336 (m-80) REVERT: F 146 ARG cc_start: 0.8504 (ttm110) cc_final: 0.7968 (ttm110) REVERT: F 165 ARG cc_start: 0.7563 (mtt180) cc_final: 0.7321 (mtt180) REVERT: F 172 LYS cc_start: 0.7081 (tttt) cc_final: 0.6807 (ttmt) REVERT: F 232 LYS cc_start: 0.7408 (tppt) cc_final: 0.6504 (tppt) REVERT: F 233 MET cc_start: 0.7076 (mmm) cc_final: 0.6475 (mmm) REVERT: F 247 ARG cc_start: 0.8109 (mmm-85) cc_final: 0.7742 (mmp80) REVERT: F 256 GLU cc_start: 0.8502 (tp30) cc_final: 0.8283 (tp30) REVERT: F 293 TYR cc_start: 0.6269 (m-10) cc_final: 0.5819 (m-10) REVERT: F 298 ARG cc_start: 0.7775 (mmm160) cc_final: 0.7451 (mmm160) REVERT: F 343 HIS cc_start: 0.8374 (m90) cc_final: 0.8084 (m90) REVERT: F 347 LYS cc_start: 0.9247 (mtpp) cc_final: 0.8979 (mtpt) REVERT: F 348 LYS cc_start: 0.8958 (mttt) cc_final: 0.8519 (mptt) REVERT: F 374 CYS cc_start: 0.7977 (p) cc_final: 0.7768 (p) REVERT: F 376 MET cc_start: 0.7152 (mpp) cc_final: 0.6798 (mmt) REVERT: F 392 ARG cc_start: 0.8183 (mtm-85) cc_final: 0.7689 (mtm-85) REVERT: F 393 LEU cc_start: 0.9097 (mm) cc_final: 0.8270 (pp) REVERT: F 396 ARG cc_start: 0.7825 (ttp-170) cc_final: 0.7531 (ttp-170) REVERT: F 441 ASP cc_start: 0.7609 (t0) cc_final: 0.7021 (t0) REVERT: F 442 GLU cc_start: 0.7744 (mt-10) cc_final: 0.7516 (mt-10) REVERT: F 445 LYS cc_start: 0.8318 (mmtt) cc_final: 0.7921 (mmmm) REVERT: F 446 MET cc_start: 0.8213 (mtm) cc_final: 0.7872 (mtm) REVERT: F 450 ASP cc_start: 0.8674 (m-30) cc_final: 0.8120 (m-30) REVERT: F 454 ILE cc_start: 0.8863 (mm) cc_final: 0.8663 (mt) REVERT: F 456 GLU cc_start: 0.8806 (mt-10) cc_final: 0.8468 (mt-10) REVERT: F 503 LEU cc_start: 0.7609 (tp) cc_final: 0.7082 (tp) REVERT: F 508 LEU cc_start: 0.8936 (mt) cc_final: 0.8664 (mt) REVERT: F 511 PHE cc_start: 0.7974 (m-10) cc_final: 0.7661 (m-80) REVERT: F 515 TRP cc_start: 0.7908 (m100) cc_final: 0.7429 (m100) REVERT: F 523 ARG cc_start: 0.8906 (mpp-170) cc_final: 0.8628 (mpp-170) REVERT: F 533 ILE cc_start: 0.9435 (tt) cc_final: 0.9101 (pt) REVERT: F 548 GLU cc_start: 0.8190 (pm20) cc_final: 0.7865 (pm20) REVERT: F 552 MET cc_start: 0.8589 (mtt) cc_final: 0.8292 (tpt) REVERT: F 554 LEU cc_start: 0.8714 (mt) cc_final: 0.8352 (mt) REVERT: F 556 ARG cc_start: 0.8621 (mpt-90) cc_final: 0.7753 (mtt90) REVERT: F 562 CYS cc_start: 0.8760 (m) cc_final: 0.8119 (m) REVERT: F 577 ILE cc_start: 0.8614 (mt) cc_final: 0.8361 (mt) REVERT: F 583 GLU cc_start: 0.8703 (mt-10) cc_final: 0.8262 (mt-10) REVERT: F 584 MET cc_start: 0.8956 (ttp) cc_final: 0.8627 (ttp) REVERT: F 587 GLU cc_start: 0.8597 (mm-30) cc_final: 0.8259 (mm-30) REVERT: F 603 LEU cc_start: 0.8837 (mp) cc_final: 0.8379 (mp) REVERT: F 607 ARG cc_start: 0.8694 (mtm180) cc_final: 0.7803 (mtm110) REVERT: F 614 ARG cc_start: 0.8521 (mtt90) cc_final: 0.8120 (mmt90) REVERT: F 619 ASP cc_start: 0.6301 (m-30) cc_final: 0.5793 (m-30) REVERT: F 628 GLU cc_start: 0.8376 (tp30) cc_final: 0.7889 (tp30) REVERT: F 631 ARG cc_start: 0.8740 (tmm160) cc_final: 0.7857 (tmt170) REVERT: F 632 LEU cc_start: 0.8985 (mt) cc_final: 0.8697 (mt) REVERT: F 633 MET cc_start: 0.8719 (tpp) cc_final: 0.8475 (tpp) REVERT: F 635 MET cc_start: 0.7756 (mtt) cc_final: 0.7284 (mtt) outliers start: 8 outliers final: 0 residues processed: 922 average time/residue: 0.1795 time to fit residues: 246.8917 Evaluate side-chains 846 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 845 time to evaluate : 0.827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 182 optimal weight: 5.9990 chunk 188 optimal weight: 10.0000 chunk 63 optimal weight: 30.0000 chunk 314 optimal weight: 0.9990 chunk 129 optimal weight: 0.5980 chunk 141 optimal weight: 8.9990 chunk 203 optimal weight: 10.0000 chunk 89 optimal weight: 0.8980 chunk 316 optimal weight: 0.8980 chunk 137 optimal weight: 8.9990 chunk 207 optimal weight: 2.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- 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 230 ASN ** A 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 GLN C 93 ASN ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 600 GLN ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 21 GLN E 131 HIS ** E 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 297 HIS F 455 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4390 r_free = 0.4390 target = 0.166623 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3963 r_free = 0.3963 target = 0.130652 restraints weight = 62320.349| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.4027 r_free = 0.4027 target = 0.135734 restraints weight = 41267.433| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.4076 r_free = 0.4076 target = 0.139634 restraints weight = 29981.868| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.4112 r_free = 0.4112 target = 0.142594 restraints weight = 23010.877| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.4139 r_free = 0.4139 target = 0.144827 restraints weight = 18505.803| |-----------------------------------------------------------------------------| r_work (final): 0.4120 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6661 moved from start: 0.6116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 26232 Z= 0.152 Angle : 0.758 14.134 35349 Z= 0.394 Chirality : 0.047 0.299 4035 Planarity : 0.005 0.074 4565 Dihedral : 6.943 53.067 3563 Min Nonbonded Distance : 2.427 Molprobity Statistics. All-atom Clashscore : 17.41 Ramachandran Plot: Outliers : 0.57 % Allowed : 10.58 % Favored : 88.85 % Rotamer: Outliers : 0.25 % Allowed : 2.92 % Favored : 96.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.32 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.61 (0.15), residues: 3175 helix: -0.66 (0.14), residues: 1212 sheet: -2.60 (0.23), residues: 385 loop : -2.38 (0.16), residues: 1578 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG B 386 TYR 0.024 0.002 TYR E 401 PHE 0.026 0.002 PHE E 281 TRP 0.006 0.001 TRP E 597 HIS 0.012 0.001 HIS E 131 Details of bonding type rmsd covalent geometry : bond 0.00322 (26229) covalent geometry : angle 0.75786 (35345) SS BOND : bond 0.00570 ( 2) SS BOND : angle 1.54543 ( 4) hydrogen bonds : bond 0.04557 ( 916) hydrogen bonds : angle 6.18614 ( 2562) Misc. bond : bond 0.00602 ( 1) *********************** 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 943 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 936 time to evaluate : 1.032 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: A 4 GLU cc_start: 0.8974 (mp0) cc_final: 0.8602 (pm20) REVERT: A 8 ARG cc_start: 0.9124 (mtp180) cc_final: 0.8439 (ttp-110) REVERT: A 13 LEU cc_start: 0.9296 (mt) cc_final: 0.8892 (tt) REVERT: A 187 ARG cc_start: 0.8173 (ttt180) cc_final: 0.7205 (mmm-85) REVERT: A 207 ILE cc_start: 0.8428 (mm) cc_final: 0.8142 (tp) REVERT: A 214 ASP cc_start: 0.8132 (t70) cc_final: 0.7912 (t0) REVERT: A 228 TYR cc_start: 0.8199 (m-10) cc_final: 0.7723 (m-10) REVERT: A 302 LYS cc_start: 0.8700 (mttt) cc_final: 0.8280 (mttt) REVERT: A 303 ARG cc_start: 0.8395 (ttm-80) cc_final: 0.7904 (ttm-80) REVERT: A 305 LEU cc_start: 0.9060 (mt) cc_final: 0.8690 (mt) REVERT: A 332 CYS cc_start: 0.7203 (t) cc_final: 0.6531 (t) REVERT: A 345 TYR cc_start: 0.7146 (m-80) cc_final: 0.6725 (m-80) REVERT: A 347 GLU cc_start: 0.8436 (pt0) cc_final: 0.7811 (pp20) REVERT: A 378 GLU cc_start: 0.7848 (tt0) cc_final: 0.7567 (tt0) REVERT: A 398 GLU cc_start: 0.8117 (mt-10) cc_final: 0.7849 (mt-10) REVERT: A 407 ARG cc_start: 0.8680 (mtt180) cc_final: 0.8212 (mtp85) REVERT: A 414 MET cc_start: 0.8630 (ppp) cc_final: 0.8417 (ppp) REVERT: A 416 GLN cc_start: 0.8374 (mm-40) cc_final: 0.7729 (mm-40) REVERT: A 417 GLN cc_start: 0.8798 (mt0) cc_final: 0.8141 (mp10) REVERT: A 428 THR cc_start: 0.9043 (t) cc_final: 0.8757 (m) REVERT: A 450 SER cc_start: 0.8021 (p) cc_final: 0.7620 (t) REVERT: A 453 PHE cc_start: 0.8380 (t80) cc_final: 0.8018 (t80) REVERT: A 483 GLU cc_start: 0.8922 (tt0) cc_final: 0.7746 (tt0) REVERT: A 484 MET cc_start: 0.8691 (mtp) cc_final: 0.7652 (mtp) REVERT: A 485 LEU cc_start: 0.8651 (mp) cc_final: 0.7938 (mp) REVERT: A 487 ARG cc_start: 0.8893 (mtt-85) cc_final: 0.8388 (mtt-85) REVERT: A 488 PHE cc_start: 0.8414 (m-10) cc_final: 0.7851 (m-80) REVERT: A 495 ARG cc_start: 0.8623 (tpm170) cc_final: 0.8337 (tpm170) REVERT: A 528 GLU cc_start: 0.8254 (mp0) cc_final: 0.7319 (tp30) REVERT: A 533 TYR cc_start: 0.7852 (t80) cc_final: 0.7173 (t80) REVERT: A 548 MET cc_start: 0.7507 (ptt) cc_final: 0.7135 (ptt) REVERT: A 561 ARG cc_start: 0.8756 (ttt180) cc_final: 0.8343 (ttt180) REVERT: A 575 ARG cc_start: 0.8218 (ttp80) cc_final: 0.7917 (tmm-80) REVERT: A 585 GLU cc_start: 0.8325 (mt-10) cc_final: 0.8073 (mt-10) REVERT: A 598 GLU cc_start: 0.8824 (pm20) cc_final: 0.8554 (mm-30) REVERT: A 606 ARG cc_start: 0.9132 (mtt90) cc_final: 0.8735 (tpp80) REVERT: A 608 MET cc_start: 0.8670 (mmm) cc_final: 0.8399 (mmm) REVERT: A 609 LEU cc_start: 0.8942 (mt) cc_final: 0.8371 (pp) REVERT: A 612 PHE cc_start: 0.8894 (m-10) cc_final: 0.8630 (m-80) REVERT: A 618 PHE cc_start: 0.8022 (p90) cc_final: 0.7716 (p90) REVERT: B 43 PHE cc_start: 0.7495 (t80) cc_final: 0.7242 (t80) REVERT: B 87 PHE cc_start: 0.7707 (m-80) cc_final: 0.7187 (m-80) REVERT: B 97 ILE cc_start: 0.8775 (tt) cc_final: 0.8073 (tt) REVERT: B 101 CYS cc_start: 0.6433 (m) cc_final: 0.6098 (t) REVERT: B 160 TYR cc_start: 0.7700 (m-10) cc_final: 0.7417 (m-80) REVERT: B 164 GLN cc_start: 0.6410 (tt0) cc_final: 0.6202 (pm20) REVERT: B 169 GLN cc_start: 0.8479 (mp10) cc_final: 0.8188 (mp10) REVERT: B 170 GLU cc_start: 0.8286 (pt0) cc_final: 0.8067 (pt0) REVERT: B 171 MET cc_start: 0.8632 (ttp) cc_final: 0.8357 (ttp) REVERT: B 187 ILE cc_start: 0.8601 (mm) cc_final: 0.8167 (tp) REVERT: B 194 ASP cc_start: 0.8552 (m-30) cc_final: 0.8274 (t70) REVERT: B 201 ARG cc_start: 0.8261 (mpt180) cc_final: 0.7658 (mpt180) REVERT: B 228 ILE cc_start: 0.9035 (tp) cc_final: 0.8694 (mp) REVERT: B 234 GLN cc_start: 0.8073 (mm110) cc_final: 0.7627 (tp-100) REVERT: B 265 GLN cc_start: 0.8678 (mm-40) cc_final: 0.8061 (mm-40) REVERT: B 274 ILE cc_start: 0.8233 (mt) cc_final: 0.8009 (mp) REVERT: B 281 LYS cc_start: 0.8759 (mttt) cc_final: 0.8197 (mmtp) REVERT: B 284 ILE cc_start: 0.8922 (mp) cc_final: 0.8675 (mp) REVERT: B 285 LEU cc_start: 0.8970 (tp) cc_final: 0.8561 (tp) REVERT: B 286 CYS cc_start: 0.8971 (m) cc_final: 0.8656 (m) REVERT: B 294 ARG cc_start: 0.5715 (mmp80) cc_final: 0.5447 (mmp80) REVERT: B 308 ILE cc_start: 0.8663 (mt) cc_final: 0.8349 (mp) REVERT: B 310 LEU cc_start: 0.8291 (mt) cc_final: 0.8027 (mm) REVERT: B 321 LEU cc_start: 0.8763 (mt) cc_final: 0.8549 (mt) REVERT: B 331 ARG cc_start: 0.8295 (mmm-85) cc_final: 0.8079 (mmm-85) REVERT: B 333 ILE cc_start: 0.8451 (tp) cc_final: 0.8244 (tp) REVERT: B 365 MET cc_start: 0.7993 (mpp) cc_final: 0.7575 (mmp) REVERT: B 369 ASP cc_start: 0.8578 (t70) cc_final: 0.7440 (t70) REVERT: B 370 ARG cc_start: 0.8275 (mpt180) cc_final: 0.7770 (mpt180) REVERT: B 374 CYS cc_start: 0.8712 (m) cc_final: 0.8418 (m) REVERT: B 380 LYS cc_start: 0.8940 (tttt) cc_final: 0.8563 (tttm) REVERT: B 381 MET cc_start: 0.8650 (tpt) cc_final: 0.7920 (tpt) REVERT: B 389 ILE cc_start: 0.8916 (tp) cc_final: 0.8696 (tp) REVERT: B 394 GLU cc_start: 0.8439 (mt-10) cc_final: 0.8236 (mt-10) REVERT: B 397 ARG cc_start: 0.7713 (mtp180) cc_final: 0.7272 (mtm180) REVERT: B 435 ASN cc_start: 0.8294 (t0) cc_final: 0.7630 (t0) REVERT: B 442 LEU cc_start: 0.8501 (mt) cc_final: 0.7884 (mm) REVERT: B 443 LEU cc_start: 0.8932 (mp) cc_final: 0.8564 (pp) REVERT: B 445 ARG cc_start: 0.7843 (mmm160) cc_final: 0.6670 (mmm-85) REVERT: B 446 PHE cc_start: 0.7677 (m-10) cc_final: 0.7113 (m-80) REVERT: B 448 LEU cc_start: 0.8454 (mt) cc_final: 0.7969 (mt) REVERT: B 450 PHE cc_start: 0.8552 (m-80) cc_final: 0.8194 (m-80) REVERT: B 452 MET cc_start: 0.7477 (mpp) cc_final: 0.6586 (mpp) REVERT: B 467 HIS cc_start: 0.8120 (t70) cc_final: 0.7558 (t70) REVERT: B 471 MET cc_start: 0.6814 (tpp) cc_final: 0.6413 (tpp) REVERT: B 534 PHE cc_start: 0.7816 (m-80) cc_final: 0.7602 (m-80) REVERT: B 535 MET cc_start: 0.8201 (tmm) cc_final: 0.7685 (tmm) REVERT: B 536 LYS cc_start: 0.9127 (mttt) cc_final: 0.8574 (ptmt) REVERT: B 540 HIS cc_start: 0.8710 (m90) cc_final: 0.8458 (m-70) REVERT: B 555 THR cc_start: 0.9155 (m) cc_final: 0.8865 (p) REVERT: B 559 GLU cc_start: 0.8397 (mt-10) cc_final: 0.8047 (mt-10) REVERT: B 563 ARG cc_start: 0.8820 (ptt90) cc_final: 0.8478 (ttp-110) REVERT: B 583 ARG cc_start: 0.8152 (ttm110) cc_final: 0.7390 (ttm170) REVERT: B 585 LEU cc_start: 0.8850 (mt) cc_final: 0.8418 (mt) REVERT: B 586 GLU cc_start: 0.8189 (tp30) cc_final: 0.7549 (tp30) REVERT: B 597 LYS cc_start: 0.8229 (mttm) cc_final: 0.7997 (mttm) REVERT: B 607 GLN cc_start: 0.8892 (mt0) cc_final: 0.8520 (mt0) REVERT: B 610 GLU cc_start: 0.7709 (tt0) cc_final: 0.7162 (tm-30) REVERT: B 614 GLU cc_start: 0.8386 (mm-30) cc_final: 0.7456 (mm-30) REVERT: B 617 GLN cc_start: 0.8885 (mt0) cc_final: 0.8505 (mt0) REVERT: C 17 PHE cc_start: 0.6937 (t80) cc_final: 0.6721 (t80) REVERT: C 78 ILE cc_start: 0.8064 (pt) cc_final: 0.7771 (mp) REVERT: C 80 TYR cc_start: 0.6992 (m-80) cc_final: 0.6720 (m-80) REVERT: C 85 ILE cc_start: 0.8886 (mm) cc_final: 0.8418 (mm) REVERT: C 88 PHE cc_start: 0.7862 (m-80) cc_final: 0.7578 (m-80) REVERT: C 90 MET cc_start: 0.8607 (mtm) cc_final: 0.8296 (ptt) REVERT: C 128 GLU cc_start: 0.7561 (tm-30) cc_final: 0.6509 (mm-30) REVERT: C 130 ILE cc_start: 0.8269 (mt) cc_final: 0.7115 (mp) REVERT: C 142 ARG cc_start: 0.8135 (ptp-170) cc_final: 0.7726 (ptp-170) REVERT: C 162 HIS cc_start: 0.7186 (t70) cc_final: 0.6754 (t-90) REVERT: C 186 HIS cc_start: 0.8586 (m-70) cc_final: 0.7862 (m-70) REVERT: C 202 MET cc_start: 0.7612 (mmp) cc_final: 0.7333 (mmp) REVERT: C 245 TYR cc_start: 0.8362 (t80) cc_final: 0.7993 (t80) REVERT: C 246 ARG cc_start: 0.8433 (mmt180) cc_final: 0.7977 (mmt180) REVERT: C 299 LEU cc_start: 0.8957 (tp) cc_final: 0.8716 (tp) REVERT: C 302 GLU cc_start: 0.8457 (tp30) cc_final: 0.7470 (tp30) REVERT: C 303 LEU cc_start: 0.8903 (mt) cc_final: 0.8698 (mt) REVERT: C 305 ARG cc_start: 0.8544 (mtm-85) cc_final: 0.8252 (mtt180) REVERT: C 306 LYS cc_start: 0.8247 (mttt) cc_final: 0.7623 (mtpt) REVERT: C 309 ILE cc_start: 0.7847 (pt) cc_final: 0.7093 (pt) REVERT: C 312 ARG cc_start: 0.8038 (mtt90) cc_final: 0.7393 (mtm-85) REVERT: C 326 ASP cc_start: 0.8664 (m-30) cc_final: 0.8454 (m-30) REVERT: C 328 LYS cc_start: 0.8866 (mttt) cc_final: 0.7844 (mttt) REVERT: C 329 LYS cc_start: 0.8904 (mttt) cc_final: 0.8527 (ptpt) REVERT: C 331 ILE cc_start: 0.8758 (mm) cc_final: 0.8547 (mm) REVERT: C 372 GLN cc_start: 0.8843 (mm110) cc_final: 0.8334 (mm-40) REVERT: C 410 GLN cc_start: 0.8459 (mm-40) cc_final: 0.7997 (mp10) REVERT: C 423 CYS cc_start: 0.7918 (m) cc_final: 0.7552 (m) REVERT: C 430 MET cc_start: 0.8264 (mmm) cc_final: 0.7768 (mmt) REVERT: C 443 GLU cc_start: 0.8292 (mt-10) cc_final: 0.7990 (mt-10) REVERT: C 444 GLN cc_start: 0.8034 (mm-40) cc_final: 0.7363 (tp40) REVERT: C 446 THR cc_start: 0.7808 (m) cc_final: 0.6888 (m) REVERT: C 449 ILE cc_start: 0.7861 (mp) cc_final: 0.7462 (tt) REVERT: C 465 LEU cc_start: 0.6694 (tp) cc_final: 0.6436 (tp) REVERT: C 510 ASP cc_start: 0.8362 (m-30) cc_final: 0.8092 (m-30) REVERT: C 511 ARG cc_start: 0.8527 (ttt180) cc_final: 0.8209 (tmt-80) REVERT: C 512 ARG cc_start: 0.8737 (mtt180) cc_final: 0.7874 (mtm110) REVERT: C 513 LEU cc_start: 0.8700 (tp) cc_final: 0.8390 (tp) REVERT: C 515 HIS cc_start: 0.8178 (t70) cc_final: 0.7844 (t70) REVERT: C 516 HIS cc_start: 0.8473 (t70) cc_final: 0.7808 (t70) REVERT: C 517 LEU cc_start: 0.9139 (mt) cc_final: 0.8584 (mt) REVERT: C 535 MET cc_start: 0.8142 (ppp) cc_final: 0.7785 (tmm) REVERT: C 541 TYR cc_start: 0.9063 (t80) cc_final: 0.7959 (t80) REVERT: C 550 MET cc_start: 0.7836 (ttp) cc_final: 0.7461 (ttp) REVERT: C 563 GLU cc_start: 0.8474 (mt-10) cc_final: 0.8206 (mt-10) REVERT: C 586 GLU cc_start: 0.8265 (mt-10) cc_final: 0.7836 (mt-10) REVERT: C 607 ILE cc_start: 0.8483 (mt) cc_final: 0.8204 (mt) REVERT: C 610 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8135 (tp30) REVERT: C 611 GLU cc_start: 0.8032 (tp30) cc_final: 0.7499 (tp30) REVERT: C 617 ARG cc_start: 0.8706 (ttp-170) cc_final: 0.7996 (ptp-170) REVERT: C 618 GLU cc_start: 0.8589 (mm-30) cc_final: 0.7997 (mm-30) REVERT: D 65 GLU cc_start: 0.8742 (mt-10) cc_final: 0.8439 (pm20) REVERT: D 66 HIS cc_start: 0.7402 (m90) cc_final: 0.6994 (m-70) REVERT: D 72 GLU cc_start: 0.8026 (tp30) cc_final: 0.7600 (tp30) REVERT: D 83 ARG cc_start: 0.8664 (mpp-170) cc_final: 0.8454 (ptp90) REVERT: D 289 GLU cc_start: 0.8218 (mt-10) cc_final: 0.7980 (pm20) REVERT: D 290 GLU cc_start: 0.9139 (pt0) cc_final: 0.8898 (pt0) REVERT: D 291 GLU cc_start: 0.9005 (mt-10) cc_final: 0.8436 (mm-30) REVERT: D 303 TYR cc_start: 0.8689 (t80) cc_final: 0.8088 (t80) REVERT: D 304 GLU cc_start: 0.8523 (mp0) cc_final: 0.7998 (mp0) REVERT: D 308 LYS cc_start: 0.8716 (mmtm) cc_final: 0.8468 (mmtm) REVERT: D 351 LEU cc_start: 0.8093 (mt) cc_final: 0.7872 (mt) REVERT: D 363 LYS cc_start: 0.8007 (mttt) cc_final: 0.7677 (mmtm) REVERT: D 366 GLU cc_start: 0.7991 (tt0) cc_final: 0.7005 (tp30) REVERT: D 385 LEU cc_start: 0.8336 (mp) cc_final: 0.8134 (mp) REVERT: D 429 ILE cc_start: 0.9001 (tt) cc_final: 0.8772 (tt) REVERT: D 430 HIS cc_start: 0.8608 (t70) cc_final: 0.8210 (t70) REVERT: D 433 MET cc_start: 0.9036 (mtp) cc_final: 0.8606 (mtp) REVERT: D 436 GLN cc_start: 0.8056 (mp10) cc_final: 0.7560 (mp10) REVERT: D 486 ASP cc_start: 0.8584 (t0) cc_final: 0.8108 (m-30) REVERT: D 529 LYS cc_start: 0.7105 (mmtp) cc_final: 0.6681 (pttt) REVERT: D 530 LEU cc_start: 0.8067 (mt) cc_final: 0.7607 (mt) REVERT: D 531 LYS cc_start: 0.8070 (mtpt) cc_final: 0.7712 (mttm) REVERT: D 533 PHE cc_start: 0.7354 (m-10) cc_final: 0.6972 (m-80) REVERT: D 540 LYS cc_start: 0.9091 (tmtt) cc_final: 0.8775 (tmtt) REVERT: D 551 GLU cc_start: 0.8905 (mt-10) cc_final: 0.8687 (mt-10) REVERT: D 552 LYS cc_start: 0.9215 (tptp) cc_final: 0.8656 (ttpp) REVERT: D 558 ILE cc_start: 0.9181 (mt) cc_final: 0.8092 (mt) REVERT: D 649 GLN cc_start: 0.8738 (mt0) cc_final: 0.8144 (mt0) REVERT: D 654 PHE cc_start: 0.6633 (t80) cc_final: 0.6223 (t80) REVERT: D 668 ASP cc_start: 0.9040 (m-30) cc_final: 0.8789 (m-30) REVERT: D 672 GLN cc_start: 0.8042 (mp10) cc_final: 0.7557 (pt0) REVERT: D 696 MET cc_start: 0.6634 (ppp) cc_final: 0.6408 (ppp) REVERT: E 13 PHE cc_start: 0.8816 (m-80) cc_final: 0.8540 (m-80) REVERT: E 16 PHE cc_start: 0.8586 (t80) cc_final: 0.8319 (t80) REVERT: E 58 LEU cc_start: 0.8957 (mt) cc_final: 0.8228 (mt) REVERT: E 63 GLN cc_start: 0.8141 (tt0) cc_final: 0.7820 (tm-30) REVERT: E 107 ARG cc_start: 0.8815 (ptt180) cc_final: 0.8212 (ptp90) REVERT: E 123 GLN cc_start: 0.8092 (tt0) cc_final: 0.7729 (mm-40) REVERT: E 133 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7233 (mm-30) REVERT: E 145 GLN cc_start: 0.7948 (tt0) cc_final: 0.7674 (tt0) REVERT: E 156 LYS cc_start: 0.8625 (mttm) cc_final: 0.8110 (tmtt) REVERT: E 198 LEU cc_start: 0.8715 (mt) cc_final: 0.8512 (mt) REVERT: E 275 LEU cc_start: 0.8064 (tt) cc_final: 0.7562 (tp) REVERT: E 281 PHE cc_start: 0.7238 (p90) cc_final: 0.6787 (p90) REVERT: E 318 GLU cc_start: 0.8790 (mt-10) cc_final: 0.8279 (mt-10) REVERT: E 319 LYS cc_start: 0.8971 (mttt) cc_final: 0.8374 (mttp) REVERT: E 322 GLU cc_start: 0.8761 (mm-30) cc_final: 0.8390 (mm-30) REVERT: E 323 MET cc_start: 0.8638 (mmm) cc_final: 0.8198 (mmm) REVERT: E 330 TYR cc_start: 0.8020 (p90) cc_final: 0.7692 (p90) REVERT: E 334 CYS cc_start: 0.9030 (m) cc_final: 0.8721 (m) REVERT: E 348 LYS cc_start: 0.8950 (pttt) cc_final: 0.8750 (pttt) REVERT: E 352 LEU cc_start: 0.9047 (tp) cc_final: 0.8715 (tp) REVERT: E 356 PHE cc_start: 0.7938 (m-10) cc_final: 0.7627 (m-10) REVERT: E 388 PHE cc_start: 0.7941 (t80) cc_final: 0.7680 (t80) REVERT: E 393 GLU cc_start: 0.8516 (mm-30) cc_final: 0.8232 (mm-30) REVERT: E 433 MET cc_start: 0.8279 (mtp) cc_final: 0.8052 (mtp) REVERT: E 440 CYS cc_start: 0.8062 (t) cc_final: 0.7572 (t) REVERT: E 441 CYS cc_start: 0.7631 (m) cc_final: 0.7307 (m) REVERT: E 448 MET cc_start: 0.7319 (ptt) cc_final: 0.7058 (ptt) REVERT: E 453 GLN cc_start: 0.7765 (tm-30) cc_final: 0.7087 (tm-30) REVERT: E 456 ILE cc_start: 0.8687 (tt) cc_final: 0.8060 (tt) REVERT: E 460 MET cc_start: 0.8827 (mtp) cc_final: 0.8243 (mtp) REVERT: E 462 GLN cc_start: 0.8250 (mm-40) cc_final: 0.7856 (mm-40) REVERT: E 463 GLN cc_start: 0.8075 (mp10) cc_final: 0.7093 (mp-120) REVERT: E 473 LYS cc_start: 0.8662 (mttm) cc_final: 0.8305 (mmtm) REVERT: E 479 ARG cc_start: 0.7723 (mmt180) cc_final: 0.7166 (mmt-90) REVERT: E 510 MET cc_start: 0.8646 (ptm) cc_final: 0.8123 (ptm) REVERT: E 513 PHE cc_start: 0.7048 (m-80) cc_final: 0.6116 (m-80) REVERT: E 516 PHE cc_start: 0.7750 (m-80) cc_final: 0.7537 (m-80) REVERT: E 533 ARG cc_start: 0.8623 (ttp-170) cc_final: 0.8242 (mtm-85) REVERT: E 534 ARG cc_start: 0.9027 (ttt180) cc_final: 0.8400 (ttt180) REVERT: E 535 ILE cc_start: 0.8893 (mt) cc_final: 0.8476 (mm) REVERT: E 539 HIS cc_start: 0.8636 (m170) cc_final: 0.8352 (m170) REVERT: E 550 TYR cc_start: 0.6855 (p90) cc_final: 0.6177 (p90) REVERT: E 557 ARG cc_start: 0.8756 (mtm-85) cc_final: 0.8399 (mtm-85) REVERT: E 561 PHE cc_start: 0.8472 (m-80) cc_final: 0.7814 (m-80) REVERT: E 576 PHE cc_start: 0.8461 (t80) cc_final: 0.7149 (t80) REVERT: E 577 ILE cc_start: 0.8639 (mt) cc_final: 0.8322 (mt) REVERT: E 579 GLU cc_start: 0.8700 (mt-10) cc_final: 0.8175 (mt-10) REVERT: E 582 LYS cc_start: 0.8940 (tttt) cc_final: 0.8490 (ttpp) REVERT: E 605 GLU cc_start: 0.8874 (mt-10) cc_final: 0.8609 (mt-10) REVERT: E 616 ARG cc_start: 0.8460 (ttm-80) cc_final: 0.8189 (mtt180) REVERT: E 617 MET cc_start: 0.8662 (ttp) cc_final: 0.8450 (ttp) REVERT: E 624 GLN cc_start: 0.8057 (mt0) cc_final: 0.7682 (mm-40) REVERT: E 629 LYS cc_start: 0.8820 (mttt) cc_final: 0.7985 (mttt) REVERT: E 632 PHE cc_start: 0.8319 (m-10) cc_final: 0.7406 (m-80) REVERT: F 62 ILE cc_start: 0.9188 (pt) cc_final: 0.8976 (mp) REVERT: F 146 ARG cc_start: 0.8524 (ttm110) cc_final: 0.8100 (ttm110) REVERT: F 172 LYS cc_start: 0.7157 (tttt) cc_final: 0.6931 (ttmt) REVERT: F 231 MET cc_start: 0.7343 (ttm) cc_final: 0.7091 (ttm) REVERT: F 232 LYS cc_start: 0.6790 (tppt) cc_final: 0.6549 (tppt) REVERT: F 236 HIS cc_start: 0.6444 (t70) cc_final: 0.6168 (t70) REVERT: F 247 ARG cc_start: 0.8169 (mmm-85) cc_final: 0.7777 (mmp80) REVERT: F 260 ILE cc_start: 0.8450 (pt) cc_final: 0.8074 (mm) REVERT: F 298 ARG cc_start: 0.7788 (mmm160) cc_final: 0.7276 (mmm160) REVERT: F 343 HIS cc_start: 0.8333 (m90) cc_final: 0.7983 (m90) REVERT: F 345 ASP cc_start: 0.8986 (p0) cc_final: 0.8725 (p0) REVERT: F 347 LYS cc_start: 0.9198 (mtpp) cc_final: 0.8974 (mtpp) REVERT: F 348 LYS cc_start: 0.8981 (mttt) cc_final: 0.8451 (mttt) REVERT: F 374 CYS cc_start: 0.7922 (p) cc_final: 0.7697 (p) REVERT: F 376 MET cc_start: 0.7166 (mpp) cc_final: 0.6808 (mmt) REVERT: F 390 ILE cc_start: 0.9411 (mt) cc_final: 0.9039 (mt) REVERT: F 392 ARG cc_start: 0.8336 (mtm-85) cc_final: 0.7916 (mtm-85) REVERT: F 393 LEU cc_start: 0.9124 (mm) cc_final: 0.8389 (pp) REVERT: F 435 GLN cc_start: 0.7771 (mp10) cc_final: 0.7474 (mp10) REVERT: F 439 CYS cc_start: 0.7938 (m) cc_final: 0.7536 (m) REVERT: F 441 ASP cc_start: 0.7669 (t0) cc_final: 0.6982 (t0) REVERT: F 442 GLU cc_start: 0.7738 (mt-10) cc_final: 0.7357 (mt-10) REVERT: F 445 LYS cc_start: 0.8307 (mmtt) cc_final: 0.7950 (mmmm) REVERT: F 446 MET cc_start: 0.8186 (mtm) cc_final: 0.7875 (mtm) REVERT: F 450 ASP cc_start: 0.8813 (m-30) cc_final: 0.8319 (m-30) REVERT: F 456 GLU cc_start: 0.8757 (mt-10) cc_final: 0.8383 (mt-10) REVERT: F 503 LEU cc_start: 0.7734 (tp) cc_final: 0.7188 (tp) REVERT: F 508 LEU cc_start: 0.8929 (mt) cc_final: 0.8667 (mt) REVERT: F 511 PHE cc_start: 0.8002 (m-10) cc_final: 0.7711 (m-80) REVERT: F 523 ARG cc_start: 0.8867 (mpp-170) cc_final: 0.8605 (mpp-170) REVERT: F 547 PHE cc_start: 0.7188 (m-80) cc_final: 0.6976 (m-80) REVERT: F 548 GLU cc_start: 0.8306 (pm20) cc_final: 0.7934 (pm20) REVERT: F 552 MET cc_start: 0.8684 (mtt) cc_final: 0.8467 (tpt) REVERT: F 554 LEU cc_start: 0.8686 (mt) cc_final: 0.8352 (mt) REVERT: F 556 ARG cc_start: 0.8674 (mpt-90) cc_final: 0.7909 (mtt90) REVERT: F 561 MET cc_start: 0.8620 (mtm) cc_final: 0.8387 (mtm) REVERT: F 562 CYS cc_start: 0.8814 (m) cc_final: 0.8273 (m) REVERT: F 577 ILE cc_start: 0.8694 (mt) cc_final: 0.8462 (mt) REVERT: F 583 GLU cc_start: 0.8730 (mt-10) cc_final: 0.7913 (mt-10) REVERT: F 586 ARG cc_start: 0.8787 (ttp-170) cc_final: 0.8301 (ttp80) REVERT: F 624 GLU cc_start: 0.8420 (pm20) cc_final: 0.8099 (pm20) REVERT: F 625 ASP cc_start: 0.7980 (m-30) cc_final: 0.7480 (m-30) REVERT: F 628 GLU cc_start: 0.8378 (tp30) cc_final: 0.7804 (tp30) REVERT: F 631 ARG cc_start: 0.8741 (tmm160) cc_final: 0.7824 (tmt170) REVERT: F 632 LEU cc_start: 0.8889 (mt) cc_final: 0.8579 (mt) REVERT: F 633 MET cc_start: 0.8701 (tpp) cc_final: 0.8499 (tpp) REVERT: F 635 MET cc_start: 0.7782 (mtt) cc_final: 0.7243 (mtt) outliers start: 7 outliers final: 1 residues processed: 937 average time/residue: 0.1840 time to fit residues: 258.6555 Evaluate side-chains 862 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 861 time to evaluate : 0.832 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 293 optimal weight: 2.9990 chunk 41 optimal weight: 0.9980 chunk 297 optimal weight: 3.9990 chunk 117 optimal weight: 0.0050 chunk 271 optimal weight: 9.9990 chunk 49 optimal weight: 0.0670 chunk 201 optimal weight: 5.9990 chunk 18 optimal weight: 3.9990 chunk 61 optimal weight: 10.0000 chunk 32 optimal weight: 7.9990 chunk 131 optimal weight: 7.9990 overall best weight: 1.6136 ------------------------------------------------------------------------------- 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 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 GLN C 156 GLN C 219 HIS ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 616 GLN ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 21 GLN ** E 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 131 HIS E 457 HIS ** 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: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4371 r_free = 0.4371 target = 0.165096 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3943 r_free = 0.3943 target = 0.129419 restraints weight = 62781.463| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.4008 r_free = 0.4008 target = 0.134490 restraints weight = 41065.616| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.4057 r_free = 0.4057 target = 0.138388 restraints weight = 29755.684| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.4092 r_free = 0.4092 target = 0.141281 restraints weight = 22824.515| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.4116 r_free = 0.4116 target = 0.143276 restraints weight = 18399.141| |-----------------------------------------------------------------------------| r_work (final): 0.4104 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6697 moved from start: 0.6434 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 26232 Z= 0.161 Angle : 0.752 15.401 35349 Z= 0.393 Chirality : 0.046 0.337 4035 Planarity : 0.006 0.073 4565 Dihedral : 6.749 51.213 3563 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 18.33 Ramachandran Plot: Outliers : 0.47 % Allowed : 11.02 % Favored : 88.50 % Rotamer: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.39 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.48 (0.15), residues: 3175 helix: -0.47 (0.15), residues: 1209 sheet: -2.58 (0.23), residues: 397 loop : -2.36 (0.16), residues: 1569 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.024 0.001 ARG B 386 TYR 0.023 0.001 TYR E 401 PHE 0.028 0.002 PHE D 669 TRP 0.020 0.001 TRP A 379 HIS 0.011 0.001 HIS E 131 Details of bonding type rmsd covalent geometry : bond 0.00336 (26229) covalent geometry : angle 0.75177 (35345) SS BOND : bond 0.01098 ( 2) SS BOND : angle 1.61389 ( 4) hydrogen bonds : bond 0.04432 ( 916) hydrogen bonds : angle 6.04790 ( 2562) Misc. bond : bond 0.00732 ( 1) *********************** 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 937 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 937 time to evaluate : 0.872 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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: 0.8945 (mp0) cc_final: 0.8626 (pm20) REVERT: A 8 ARG cc_start: 0.9135 (mtp180) cc_final: 0.8461 (ttm110) REVERT: A 36 ASN cc_start: 0.7910 (p0) cc_final: 0.7455 (m-40) REVERT: A 203 SER cc_start: 0.8258 (p) cc_final: 0.7931 (t) REVERT: A 207 ILE cc_start: 0.8451 (mm) cc_final: 0.7937 (tp) REVERT: A 228 TYR cc_start: 0.7994 (m-10) cc_final: 0.7726 (m-10) REVERT: A 252 ASN cc_start: 0.8033 (m110) cc_final: 0.7084 (t0) REVERT: A 253 HIS cc_start: 0.6983 (t-90) cc_final: 0.6669 (t-90) REVERT: A 302 LYS cc_start: 0.8695 (mttt) cc_final: 0.8378 (mttp) REVERT: A 303 ARG cc_start: 0.8412 (ttm-80) cc_final: 0.7943 (ttm-80) REVERT: A 305 LEU cc_start: 0.9123 (mt) cc_final: 0.8750 (mt) REVERT: A 332 CYS cc_start: 0.7131 (t) cc_final: 0.6385 (t) REVERT: A 345 TYR cc_start: 0.7158 (m-80) cc_final: 0.6785 (m-80) REVERT: A 347 GLU cc_start: 0.8438 (pt0) cc_final: 0.7812 (pt0) REVERT: A 352 ARG cc_start: 0.7348 (mmm-85) cc_final: 0.7098 (mmm160) REVERT: A 369 TYR cc_start: 0.7760 (p90) cc_final: 0.7227 (p90) REVERT: A 378 GLU cc_start: 0.7882 (tt0) cc_final: 0.7423 (tt0) REVERT: A 379 TRP cc_start: 0.8097 (m100) cc_final: 0.7587 (m-90) REVERT: A 382 GLU cc_start: 0.8007 (mp0) cc_final: 0.7594 (mp0) REVERT: A 398 GLU cc_start: 0.8402 (mt-10) cc_final: 0.7855 (mt-10) REVERT: A 407 ARG cc_start: 0.8706 (mtt180) cc_final: 0.8248 (mtp85) REVERT: A 416 GLN cc_start: 0.8345 (mm-40) cc_final: 0.7660 (mm-40) REVERT: A 417 GLN cc_start: 0.8578 (mt0) cc_final: 0.8128 (mp10) REVERT: A 428 THR cc_start: 0.8969 (t) cc_final: 0.8697 (m) REVERT: A 450 SER cc_start: 0.8092 (p) cc_final: 0.7705 (t) REVERT: A 453 PHE cc_start: 0.8379 (t80) cc_final: 0.7972 (t80) REVERT: A 483 GLU cc_start: 0.8927 (tt0) cc_final: 0.7660 (tt0) REVERT: A 484 MET cc_start: 0.8705 (mtp) cc_final: 0.7588 (mtp) REVERT: A 485 LEU cc_start: 0.8588 (mp) cc_final: 0.7762 (mp) REVERT: A 487 ARG cc_start: 0.8881 (mtt-85) cc_final: 0.8356 (mtt-85) REVERT: A 488 PHE cc_start: 0.8337 (m-10) cc_final: 0.7809 (m-80) REVERT: A 495 ARG cc_start: 0.8587 (tpm170) cc_final: 0.8325 (tpm170) REVERT: A 528 GLU cc_start: 0.8226 (mp0) cc_final: 0.7435 (tp30) REVERT: A 533 TYR cc_start: 0.7838 (t80) cc_final: 0.7193 (t80) REVERT: A 548 MET cc_start: 0.7465 (ptt) cc_final: 0.7019 (ptt) REVERT: A 556 MET cc_start: 0.8721 (mtm) cc_final: 0.7739 (mtm) REVERT: A 561 ARG cc_start: 0.8651 (ttt180) cc_final: 0.7936 (ttt180) REVERT: A 576 HIS cc_start: 0.8904 (m90) cc_final: 0.8629 (m90) REVERT: A 580 MET cc_start: 0.9015 (tmm) cc_final: 0.8607 (tmm) REVERT: A 581 ILE cc_start: 0.8741 (mt) cc_final: 0.8434 (mm) REVERT: A 585 GLU cc_start: 0.8343 (mt-10) cc_final: 0.7864 (mt-10) REVERT: A 587 HIS cc_start: 0.7685 (m-70) cc_final: 0.6912 (m-70) REVERT: A 589 ARG cc_start: 0.8408 (ptp-170) cc_final: 0.7832 (ptp-170) REVERT: A 598 GLU cc_start: 0.8824 (pm20) cc_final: 0.8602 (mm-30) REVERT: A 608 MET cc_start: 0.8720 (mmm) cc_final: 0.8372 (mmm) REVERT: A 612 PHE cc_start: 0.8880 (m-10) cc_final: 0.8587 (m-80) REVERT: A 618 PHE cc_start: 0.7984 (p90) cc_final: 0.7726 (p90) REVERT: B 87 PHE cc_start: 0.7747 (m-80) cc_final: 0.7158 (m-80) REVERT: B 97 ILE cc_start: 0.8806 (tt) cc_final: 0.8123 (tt) REVERT: B 101 CYS cc_start: 0.6625 (m) cc_final: 0.6218 (t) REVERT: B 160 TYR cc_start: 0.7589 (m-10) cc_final: 0.7349 (m-80) REVERT: B 164 GLN cc_start: 0.6804 (tt0) cc_final: 0.6144 (pt0) REVERT: B 170 GLU cc_start: 0.8279 (pt0) cc_final: 0.8055 (pt0) REVERT: B 171 MET cc_start: 0.8611 (ttp) cc_final: 0.8290 (ttp) REVERT: B 187 ILE cc_start: 0.8589 (mm) cc_final: 0.8048 (tp) REVERT: B 194 ASP cc_start: 0.8522 (m-30) cc_final: 0.8242 (t70) REVERT: B 201 ARG cc_start: 0.8231 (mpt180) cc_final: 0.7423 (mpt180) REVERT: B 265 GLN cc_start: 0.8702 (mm-40) cc_final: 0.8063 (mm-40) REVERT: B 274 ILE cc_start: 0.8490 (mt) cc_final: 0.8159 (mp) REVERT: B 281 LYS cc_start: 0.8643 (mttt) cc_final: 0.8088 (mmtp) REVERT: B 284 ILE cc_start: 0.8936 (mp) cc_final: 0.8675 (mp) REVERT: B 285 LEU cc_start: 0.8969 (tp) cc_final: 0.8532 (tp) REVERT: B 286 CYS cc_start: 0.8925 (m) cc_final: 0.8654 (m) REVERT: B 308 ILE cc_start: 0.8807 (mt) cc_final: 0.8386 (mp) REVERT: B 310 LEU cc_start: 0.8340 (mt) cc_final: 0.8128 (mm) REVERT: B 321 LEU cc_start: 0.8759 (mt) cc_final: 0.8547 (mt) REVERT: B 322 LEU cc_start: 0.9186 (mt) cc_final: 0.8985 (mt) REVERT: B 365 MET cc_start: 0.8063 (mpp) cc_final: 0.7416 (mpp) REVERT: B 369 ASP cc_start: 0.8608 (t70) cc_final: 0.8322 (t70) REVERT: B 374 CYS cc_start: 0.8672 (m) cc_final: 0.8437 (m) REVERT: B 380 LYS cc_start: 0.8974 (tttt) cc_final: 0.8581 (tttm) REVERT: B 389 ILE cc_start: 0.8894 (tp) cc_final: 0.8692 (tp) REVERT: B 394 GLU cc_start: 0.8435 (mt-10) cc_final: 0.8160 (mt-10) REVERT: B 395 GLN cc_start: 0.8447 (mt0) cc_final: 0.7901 (tt0) REVERT: B 397 ARG cc_start: 0.7634 (mtp180) cc_final: 0.6119 (mtp180) REVERT: B 408 ARG cc_start: 0.7858 (mtm180) cc_final: 0.6462 (mtm110) REVERT: B 420 ASN cc_start: 0.8323 (p0) cc_final: 0.8057 (p0) REVERT: B 442 LEU cc_start: 0.8495 (mt) cc_final: 0.8200 (mm) REVERT: B 448 LEU cc_start: 0.8499 (mt) cc_final: 0.8067 (mt) REVERT: B 450 PHE cc_start: 0.8541 (m-80) cc_final: 0.8130 (m-80) REVERT: B 452 MET cc_start: 0.7428 (mpp) cc_final: 0.6590 (mpp) REVERT: B 467 HIS cc_start: 0.8166 (t70) cc_final: 0.7600 (t70) REVERT: B 471 MET cc_start: 0.6802 (tpp) cc_final: 0.6435 (tpp) REVERT: B 534 PHE cc_start: 0.7909 (m-80) cc_final: 0.7635 (m-80) REVERT: B 535 MET cc_start: 0.8225 (tmm) cc_final: 0.7717 (tmm) REVERT: B 536 LYS cc_start: 0.9143 (mttt) cc_final: 0.8568 (ptmt) REVERT: B 540 HIS cc_start: 0.8728 (m90) cc_final: 0.8484 (m-70) REVERT: B 555 THR cc_start: 0.9191 (m) cc_final: 0.8871 (p) REVERT: B 559 GLU cc_start: 0.8487 (mt-10) cc_final: 0.8146 (mt-10) REVERT: B 561 TYR cc_start: 0.8225 (t80) cc_final: 0.7826 (t80) REVERT: B 563 ARG cc_start: 0.8830 (ptt90) cc_final: 0.8493 (ttp-110) REVERT: B 585 LEU cc_start: 0.8736 (mt) cc_final: 0.8196 (mt) REVERT: B 586 GLU cc_start: 0.8530 (tp30) cc_final: 0.7679 (tp30) REVERT: B 597 LYS cc_start: 0.8172 (mttm) cc_final: 0.7687 (ptmt) REVERT: B 607 GLN cc_start: 0.8860 (mt0) cc_final: 0.8501 (mt0) REVERT: B 610 GLU cc_start: 0.7738 (tt0) cc_final: 0.7259 (mt-10) REVERT: B 614 GLU cc_start: 0.8374 (mm-30) cc_final: 0.7859 (mm-30) REVERT: B 617 GLN cc_start: 0.8785 (mt0) cc_final: 0.8425 (mt0) REVERT: C 17 PHE cc_start: 0.6977 (t80) cc_final: 0.6681 (t80) REVERT: C 78 ILE cc_start: 0.8212 (pt) cc_final: 0.7957 (mp) REVERT: C 80 TYR cc_start: 0.7058 (m-80) cc_final: 0.6794 (m-80) REVERT: C 85 ILE cc_start: 0.8900 (mm) cc_final: 0.8464 (mm) REVERT: C 88 PHE cc_start: 0.7869 (m-80) cc_final: 0.7605 (m-80) REVERT: C 90 MET cc_start: 0.8591 (mtm) cc_final: 0.8330 (ptp) REVERT: C 130 ILE cc_start: 0.8234 (mt) cc_final: 0.7188 (mp) REVERT: C 162 HIS cc_start: 0.7367 (t70) cc_final: 0.6963 (t-90) REVERT: C 186 HIS cc_start: 0.8628 (m-70) cc_final: 0.7916 (m-70) REVERT: C 202 MET cc_start: 0.7597 (mmp) cc_final: 0.7343 (mmp) REVERT: C 223 LEU cc_start: 0.8523 (tp) cc_final: 0.8290 (tp) REVERT: C 245 TYR cc_start: 0.8399 (t80) cc_final: 0.8016 (t80) REVERT: C 246 ARG cc_start: 0.8398 (mmt180) cc_final: 0.7981 (mmt180) REVERT: C 297 VAL cc_start: 0.9594 (t) cc_final: 0.9190 (t) REVERT: C 299 LEU cc_start: 0.8964 (tp) cc_final: 0.8714 (tp) REVERT: C 301 LYS cc_start: 0.9057 (mttt) cc_final: 0.8456 (mttt) REVERT: C 302 GLU cc_start: 0.8488 (tp30) cc_final: 0.7938 (tp30) REVERT: C 305 ARG cc_start: 0.8531 (mtm-85) cc_final: 0.8280 (mtt-85) REVERT: C 306 LYS cc_start: 0.8276 (mttt) cc_final: 0.7845 (mtpt) REVERT: C 328 LYS cc_start: 0.8929 (mttt) cc_final: 0.7900 (mttt) REVERT: C 329 LYS cc_start: 0.8886 (mttt) cc_final: 0.8485 (pttt) REVERT: C 369 GLN cc_start: 0.8210 (mp10) cc_final: 0.8000 (mp10) REVERT: C 372 GLN cc_start: 0.8722 (mm110) cc_final: 0.8228 (mm-40) REVERT: C 410 GLN cc_start: 0.8462 (mm-40) cc_final: 0.7539 (mp10) REVERT: C 423 CYS cc_start: 0.8003 (m) cc_final: 0.7578 (m) REVERT: C 430 MET cc_start: 0.8358 (mmm) cc_final: 0.7943 (mmm) REVERT: C 443 GLU cc_start: 0.8242 (mt-10) cc_final: 0.8028 (mt-10) REVERT: C 444 GLN cc_start: 0.8043 (mm-40) cc_final: 0.7403 (tp40) REVERT: C 446 THR cc_start: 0.7829 (m) cc_final: 0.7030 (m) REVERT: C 449 ILE cc_start: 0.7973 (mp) cc_final: 0.7468 (tt) REVERT: C 465 LEU cc_start: 0.6537 (tp) cc_final: 0.6331 (tp) REVERT: C 511 ARG cc_start: 0.8532 (ttt180) cc_final: 0.8224 (tmt-80) REVERT: C 516 HIS cc_start: 0.8558 (t70) cc_final: 0.8018 (t70) REVERT: C 517 LEU cc_start: 0.9161 (mt) cc_final: 0.8640 (mt) REVERT: C 535 MET cc_start: 0.8083 (ppp) cc_final: 0.7722 (tmm) REVERT: C 541 TYR cc_start: 0.9060 (t80) cc_final: 0.8077 (t80) REVERT: C 549 ILE cc_start: 0.8540 (mm) cc_final: 0.8023 (tp) REVERT: C 550 MET cc_start: 0.7969 (ttp) cc_final: 0.7462 (ttp) REVERT: C 563 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8135 (mp0) REVERT: C 586 GLU cc_start: 0.8320 (mt-10) cc_final: 0.8018 (mt-10) REVERT: C 611 GLU cc_start: 0.7969 (tp30) cc_final: 0.7472 (tp30) REVERT: C 617 ARG cc_start: 0.8738 (ttp-170) cc_final: 0.7752 (ptp90) REVERT: C 618 GLU cc_start: 0.8620 (mm-30) cc_final: 0.7829 (mm-30) REVERT: C 621 LYS cc_start: 0.9086 (mtmt) cc_final: 0.8490 (mttm) REVERT: D 65 GLU cc_start: 0.8772 (mt-10) cc_final: 0.8521 (pm20) REVERT: D 66 HIS cc_start: 0.7444 (m90) cc_final: 0.6788 (m-70) REVERT: D 72 GLU cc_start: 0.7867 (tp30) cc_final: 0.7611 (tp30) REVERT: D 289 GLU cc_start: 0.8216 (mt-10) cc_final: 0.7880 (pm20) REVERT: D 290 GLU cc_start: 0.9115 (pt0) cc_final: 0.8497 (mp0) REVERT: D 291 GLU cc_start: 0.8978 (mt-10) cc_final: 0.8452 (mm-30) REVERT: D 303 TYR cc_start: 0.8664 (t80) cc_final: 0.8058 (t80) REVERT: D 304 GLU cc_start: 0.8559 (mp0) cc_final: 0.8028 (mp0) REVERT: D 351 LEU cc_start: 0.8173 (mt) cc_final: 0.7943 (mt) REVERT: D 363 LYS cc_start: 0.8019 (mttt) cc_final: 0.7640 (mmtm) REVERT: D 366 GLU cc_start: 0.7919 (tt0) cc_final: 0.6968 (tp30) REVERT: D 401 GLU cc_start: 0.6660 (mm-30) cc_final: 0.6046 (mm-30) REVERT: D 405 MET cc_start: 0.8344 (mtp) cc_final: 0.7743 (mtp) REVERT: D 429 ILE cc_start: 0.9016 (tt) cc_final: 0.8762 (tt) REVERT: D 430 HIS cc_start: 0.8566 (t70) cc_final: 0.8354 (t70) REVERT: D 433 MET cc_start: 0.9047 (mtp) cc_final: 0.8587 (mtp) REVERT: D 436 GLN cc_start: 0.8047 (mp10) cc_final: 0.7622 (mp10) REVERT: D 485 PHE cc_start: 0.5997 (m-80) cc_final: 0.5771 (m-80) REVERT: D 486 ASP cc_start: 0.8676 (t0) cc_final: 0.8377 (t0) REVERT: D 530 LEU cc_start: 0.8125 (mt) cc_final: 0.7869 (mt) REVERT: D 531 LYS cc_start: 0.8129 (mtpt) cc_final: 0.7787 (mttm) REVERT: D 533 PHE cc_start: 0.7108 (m-10) cc_final: 0.6887 (m-80) REVERT: D 540 LYS cc_start: 0.9115 (tmtt) cc_final: 0.8754 (tmtt) REVERT: D 541 CYS cc_start: 0.4926 (m) cc_final: 0.4246 (m) REVERT: D 551 GLU cc_start: 0.8888 (mt-10) cc_final: 0.8560 (mt-10) REVERT: D 552 LYS cc_start: 0.9219 (tptp) cc_final: 0.8577 (ttpp) REVERT: D 605 GLU cc_start: 0.8025 (pp20) cc_final: 0.7652 (pp20) REVERT: D 649 GLN cc_start: 0.8744 (mt0) cc_final: 0.8314 (mt0) REVERT: D 654 PHE cc_start: 0.6719 (t80) cc_final: 0.6293 (t80) REVERT: D 665 ILE cc_start: 0.8663 (tp) cc_final: 0.8202 (pt) REVERT: D 696 MET cc_start: 0.6424 (ppp) cc_final: 0.6222 (ppp) REVERT: E 13 PHE cc_start: 0.8827 (m-80) cc_final: 0.8371 (m-80) REVERT: E 16 PHE cc_start: 0.8568 (t80) cc_final: 0.8212 (t80) REVERT: E 70 TYR cc_start: 0.7950 (t80) cc_final: 0.7506 (t80) REVERT: E 107 ARG cc_start: 0.8810 (ptt180) cc_final: 0.8223 (ptp90) REVERT: E 123 GLN cc_start: 0.8077 (tt0) cc_final: 0.7726 (mm-40) REVERT: E 133 GLU cc_start: 0.7605 (mm-30) cc_final: 0.7051 (mm-30) REVERT: E 145 GLN cc_start: 0.7968 (tt0) cc_final: 0.7660 (tt0) REVERT: E 156 LYS cc_start: 0.8767 (mttm) cc_final: 0.8154 (tmtt) REVERT: E 198 LEU cc_start: 0.8681 (mt) cc_final: 0.8446 (mt) REVERT: E 207 LEU cc_start: 0.8336 (mt) cc_final: 0.8031 (mt) REVERT: E 210 ILE cc_start: 0.7958 (mm) cc_final: 0.7746 (mm) REVERT: E 217 GLU cc_start: 0.7190 (mp0) cc_final: 0.6975 (mp0) REVERT: E 281 PHE cc_start: 0.7166 (p90) cc_final: 0.6672 (p90) REVERT: E 282 LEU cc_start: 0.5927 (mt) cc_final: 0.5643 (mt) REVERT: E 319 LYS cc_start: 0.8982 (mttt) cc_final: 0.8634 (mttt) REVERT: E 322 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8352 (mm-30) REVERT: E 323 MET cc_start: 0.8614 (mmm) cc_final: 0.8183 (mmm) REVERT: E 330 TYR cc_start: 0.8124 (p90) cc_final: 0.7474 (p90) REVERT: E 348 LYS cc_start: 0.8974 (pttt) cc_final: 0.8710 (pttt) REVERT: E 352 LEU cc_start: 0.8922 (tp) cc_final: 0.8605 (tp) REVERT: E 356 PHE cc_start: 0.7936 (m-10) cc_final: 0.7612 (m-10) REVERT: E 372 ASP cc_start: 0.7539 (m-30) cc_final: 0.7331 (m-30) REVERT: E 393 GLU cc_start: 0.8482 (mm-30) cc_final: 0.7597 (mm-30) REVERT: E 395 PHE cc_start: 0.7955 (m-80) cc_final: 0.7371 (m-80) REVERT: E 401 TYR cc_start: 0.5790 (m-80) cc_final: 0.5093 (m-80) REVERT: E 418 ARG cc_start: 0.6356 (tpt-90) cc_final: 0.5881 (mmp-170) REVERT: E 433 MET cc_start: 0.8318 (mtp) cc_final: 0.8042 (mtp) REVERT: E 441 CYS cc_start: 0.7628 (m) cc_final: 0.5238 (m) REVERT: E 448 MET cc_start: 0.7149 (ptt) cc_final: 0.6858 (ptt) REVERT: E 451 ARG cc_start: 0.7721 (ptt90) cc_final: 0.6903 (ptt90) REVERT: E 453 GLN cc_start: 0.7721 (tm-30) cc_final: 0.7012 (tm-30) REVERT: E 456 ILE cc_start: 0.8760 (tt) cc_final: 0.8220 (tt) REVERT: E 460 MET cc_start: 0.8884 (mtp) cc_final: 0.8278 (mtp) REVERT: E 462 GLN cc_start: 0.8160 (mm-40) cc_final: 0.7670 (mm-40) REVERT: E 463 GLN cc_start: 0.8118 (mp10) cc_final: 0.7242 (mm-40) REVERT: E 473 LYS cc_start: 0.8675 (mttm) cc_final: 0.8314 (mmtm) REVERT: E 479 ARG cc_start: 0.7776 (mmt180) cc_final: 0.7219 (mmt-90) REVERT: E 482 ILE cc_start: 0.8441 (mp) cc_final: 0.8221 (mp) REVERT: E 510 MET cc_start: 0.8628 (ptm) cc_final: 0.8067 (ptm) REVERT: E 513 PHE cc_start: 0.6980 (m-80) cc_final: 0.6529 (m-80) REVERT: E 534 ARG cc_start: 0.8963 (ttt180) cc_final: 0.8335 (ttt180) REVERT: E 535 ILE cc_start: 0.8926 (mt) cc_final: 0.8479 (mm) REVERT: E 539 HIS cc_start: 0.8629 (m170) cc_final: 0.8354 (m170) REVERT: E 550 TYR cc_start: 0.6985 (p90) cc_final: 0.6320 (p90) REVERT: E 561 PHE cc_start: 0.8461 (m-80) cc_final: 0.7757 (m-80) REVERT: E 576 PHE cc_start: 0.8503 (t80) cc_final: 0.7401 (t80) REVERT: E 577 ILE cc_start: 0.8612 (mt) cc_final: 0.8307 (mt) REVERT: E 579 GLU cc_start: 0.8701 (mt-10) cc_final: 0.8212 (mt-10) REVERT: E 582 LYS cc_start: 0.8928 (tttt) cc_final: 0.8500 (ttpp) REVERT: E 585 ARG cc_start: 0.8707 (mmm160) cc_final: 0.7968 (mmm-85) REVERT: E 599 ILE cc_start: 0.8786 (mp) cc_final: 0.8472 (mp) REVERT: E 600 THR cc_start: 0.8696 (t) cc_final: 0.8278 (t) REVERT: E 605 GLU cc_start: 0.8926 (mt-10) cc_final: 0.8678 (mt-10) REVERT: E 616 ARG cc_start: 0.8454 (ttm-80) cc_final: 0.8232 (mtt180) REVERT: E 632 PHE cc_start: 0.8350 (m-10) cc_final: 0.7381 (m-80) REVERT: F 39 ARG cc_start: 0.8883 (mpp-170) cc_final: 0.8671 (mpt180) REVERT: F 59 VAL cc_start: 0.8532 (t) cc_final: 0.8166 (t) REVERT: F 62 ILE cc_start: 0.9164 (pt) cc_final: 0.8945 (mp) REVERT: F 146 ARG cc_start: 0.8511 (ttm110) cc_final: 0.8043 (ttm110) REVERT: F 172 LYS cc_start: 0.7268 (tttt) cc_final: 0.7032 (ttmt) REVERT: F 236 HIS cc_start: 0.6444 (t70) cc_final: 0.6165 (t70) REVERT: F 249 ILE cc_start: 0.8132 (tp) cc_final: 0.7792 (tp) REVERT: F 260 ILE cc_start: 0.8513 (pt) cc_final: 0.7993 (mt) REVERT: F 293 TYR cc_start: 0.6294 (m-10) cc_final: 0.5774 (m-10) REVERT: F 298 ARG cc_start: 0.7823 (mmm160) cc_final: 0.7288 (mmm160) REVERT: F 330 GLU cc_start: 0.8318 (mt-10) cc_final: 0.7884 (mt-10) REVERT: F 343 HIS cc_start: 0.8300 (m90) cc_final: 0.8027 (m90) REVERT: F 347 LYS cc_start: 0.9192 (mtpp) cc_final: 0.8947 (mtpp) REVERT: F 348 LYS cc_start: 0.9066 (mttt) cc_final: 0.8486 (mttm) REVERT: F 371 ILE cc_start: 0.7864 (mm) cc_final: 0.7312 (mm) REVERT: F 374 CYS cc_start: 0.7903 (p) cc_final: 0.7602 (p) REVERT: F 376 MET cc_start: 0.7118 (mpp) cc_final: 0.6749 (mmt) REVERT: F 388 SER cc_start: 0.8851 (t) cc_final: 0.8332 (p) REVERT: F 389 TYR cc_start: 0.8824 (t80) cc_final: 0.8622 (t80) REVERT: F 392 ARG cc_start: 0.8367 (mtm-85) cc_final: 0.7962 (mtm-85) REVERT: F 393 LEU cc_start: 0.9135 (mm) cc_final: 0.8346 (pp) REVERT: F 410 LEU cc_start: 0.8854 (pp) cc_final: 0.8575 (pp) REVERT: F 439 CYS cc_start: 0.7813 (m) cc_final: 0.7387 (m) REVERT: F 441 ASP cc_start: 0.7629 (t0) cc_final: 0.6977 (t0) REVERT: F 442 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7456 (mt-10) REVERT: F 443 PHE cc_start: 0.8223 (t80) cc_final: 0.7012 (t80) REVERT: F 446 MET cc_start: 0.8100 (mtm) cc_final: 0.7399 (mtm) REVERT: F 456 GLU cc_start: 0.8785 (mt-10) cc_final: 0.8446 (mt-10) REVERT: F 508 LEU cc_start: 0.8946 (mt) cc_final: 0.8711 (mt) REVERT: F 511 PHE cc_start: 0.8120 (m-10) cc_final: 0.7812 (m-80) REVERT: F 515 TRP cc_start: 0.7910 (m100) cc_final: 0.7661 (m100) REVERT: F 523 ARG cc_start: 0.8795 (mpp-170) cc_final: 0.8464 (mpp-170) REVERT: F 526 ASP cc_start: 0.8734 (m-30) cc_final: 0.8512 (m-30) REVERT: F 528 ARG cc_start: 0.8684 (tmt170) cc_final: 0.7847 (tmm160) REVERT: F 548 GLU cc_start: 0.8272 (pm20) cc_final: 0.7970 (pm20) REVERT: F 552 MET cc_start: 0.8770 (mtt) cc_final: 0.8465 (tpt) REVERT: F 554 LEU cc_start: 0.8691 (mt) cc_final: 0.8350 (mt) REVERT: F 556 ARG cc_start: 0.8670 (mpt-90) cc_final: 0.7896 (mtt90) REVERT: F 561 MET cc_start: 0.8655 (mtm) cc_final: 0.8419 (mtm) REVERT: F 562 CYS cc_start: 0.8786 (m) cc_final: 0.8430 (m) REVERT: F 577 ILE cc_start: 0.8735 (mt) cc_final: 0.8493 (mt) REVERT: F 583 GLU cc_start: 0.8762 (mt-10) cc_final: 0.7935 (mt-10) REVERT: F 586 ARG cc_start: 0.8774 (ttp-170) cc_final: 0.8271 (ttp80) REVERT: F 607 ARG cc_start: 0.8772 (mtm180) cc_final: 0.7686 (mtp85) REVERT: F 617 MET cc_start: 0.6543 (mmp) cc_final: 0.6166 (mmp) REVERT: F 624 GLU cc_start: 0.8461 (pm20) cc_final: 0.8191 (pm20) REVERT: F 628 GLU cc_start: 0.8378 (tp30) cc_final: 0.7736 (tp30) REVERT: F 631 ARG cc_start: 0.8745 (tmm160) cc_final: 0.7745 (tmt170) REVERT: F 632 LEU cc_start: 0.8834 (mt) cc_final: 0.8438 (mt) REVERT: F 633 MET cc_start: 0.8724 (tpp) cc_final: 0.8487 (tpp) REVERT: F 635 MET cc_start: 0.7799 (mtt) cc_final: 0.7192 (mtt) outliers start: 0 outliers final: 0 residues processed: 937 average time/residue: 0.1806 time to fit residues: 253.9226 Evaluate side-chains 874 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 874 time to evaluate : 0.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 196 optimal weight: 4.9990 chunk 187 optimal weight: 1.9990 chunk 41 optimal weight: 0.9990 chunk 297 optimal weight: 4.9990 chunk 184 optimal weight: 9.9990 chunk 179 optimal weight: 6.9990 chunk 36 optimal weight: 0.7980 chunk 113 optimal weight: 20.0000 chunk 15 optimal weight: 20.0000 chunk 142 optimal weight: 1.9990 chunk 120 optimal weight: 4.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- 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 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 435 ASN B 439 GLN C 410 GLN C 489 HIS ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 616 GLN ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 21 GLN E 123 GLN E 131 HIS E 331 HIS E 457 HIS E 492 HIS E 502 ASN F 189 GLN ** F 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4347 r_free = 0.4347 target = 0.163952 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3937 r_free = 0.3937 target = 0.129426 restraints weight = 60782.385| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.4001 r_free = 0.4001 target = 0.134471 restraints weight = 38954.063| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.4049 r_free = 0.4049 target = 0.138279 restraints weight = 27721.255| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.4083 r_free = 0.4083 target = 0.141079 restraints weight = 21033.994| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 20)----------------| | r_work = 0.4106 r_free = 0.4106 target = 0.143040 restraints weight = 16860.738| |-----------------------------------------------------------------------------| r_work (final): 0.4083 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6720 moved from start: 0.6646 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 26232 Z= 0.181 Angle : 0.760 12.716 35349 Z= 0.399 Chirality : 0.047 0.294 4035 Planarity : 0.006 0.085 4565 Dihedral : 6.735 49.567 3563 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 19.83 Ramachandran Plot: Outliers : 0.47 % Allowed : 11.62 % Favored : 87.91 % Rotamer: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.35 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.46 (0.14), residues: 3175 helix: -0.39 (0.15), residues: 1196 sheet: -2.61 (0.22), residues: 401 loop : -2.38 (0.15), residues: 1578 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARG B 386 TYR 0.021 0.001 TYR E 401 PHE 0.029 0.002 PHE E 281 TRP 0.012 0.001 TRP A 379 HIS 0.011 0.001 HIS E 131 Details of bonding type rmsd covalent geometry : bond 0.00369 (26229) covalent geometry : angle 0.75982 (35345) SS BOND : bond 0.01262 ( 2) SS BOND : angle 1.90735 ( 4) hydrogen bonds : bond 0.04493 ( 916) hydrogen bonds : angle 6.11656 ( 2562) Misc. bond : bond 0.00525 ( 1) *********************** 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 948 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 948 time to evaluate : 0.950 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: 0.8980 (mp0) cc_final: 0.8697 (pm20) REVERT: A 8 ARG cc_start: 0.9142 (mtp180) cc_final: 0.8407 (ttm110) REVERT: A 13 LEU cc_start: 0.9267 (mt) cc_final: 0.8867 (tp) REVERT: A 207 ILE cc_start: 0.8487 (mm) cc_final: 0.7966 (tp) REVERT: A 228 TYR cc_start: 0.7908 (m-10) cc_final: 0.7596 (m-10) REVERT: A 253 HIS cc_start: 0.7054 (t-90) cc_final: 0.6688 (t-90) REVERT: A 296 TYR cc_start: 0.7135 (t80) cc_final: 0.6884 (t80) REVERT: A 302 LYS cc_start: 0.8725 (mttt) cc_final: 0.8433 (mttt) REVERT: A 303 ARG cc_start: 0.8439 (ttm-80) cc_final: 0.7868 (mtm110) REVERT: A 305 LEU cc_start: 0.9106 (mt) cc_final: 0.8749 (mt) REVERT: A 332 CYS cc_start: 0.7016 (t) cc_final: 0.6300 (t) REVERT: A 342 PHE cc_start: 0.8283 (t80) cc_final: 0.8030 (t80) REVERT: A 345 TYR cc_start: 0.7223 (m-80) cc_final: 0.6832 (m-80) REVERT: A 369 TYR cc_start: 0.7761 (p90) cc_final: 0.7319 (p90) REVERT: A 378 GLU cc_start: 0.7916 (tt0) cc_final: 0.7495 (tt0) REVERT: A 379 TRP cc_start: 0.8176 (m100) cc_final: 0.7632 (m-90) REVERT: A 382 GLU cc_start: 0.7862 (mp0) cc_final: 0.7321 (mp0) REVERT: A 397 ASP cc_start: 0.8545 (m-30) cc_final: 0.8319 (m-30) REVERT: A 398 GLU cc_start: 0.8445 (mt-10) cc_final: 0.7917 (mt-10) REVERT: A 407 ARG cc_start: 0.8699 (mtt180) cc_final: 0.8322 (mtp85) REVERT: A 414 MET cc_start: 0.8717 (ppp) cc_final: 0.8517 (ppp) REVERT: A 416 GLN cc_start: 0.8377 (mm-40) cc_final: 0.7710 (mm-40) REVERT: A 417 GLN cc_start: 0.8626 (mt0) cc_final: 0.8157 (mp10) REVERT: A 428 THR cc_start: 0.8992 (t) cc_final: 0.8740 (m) REVERT: A 450 SER cc_start: 0.8195 (p) cc_final: 0.7805 (t) REVERT: A 453 PHE cc_start: 0.8355 (t80) cc_final: 0.7922 (t80) REVERT: A 483 GLU cc_start: 0.8912 (tt0) cc_final: 0.7729 (tt0) REVERT: A 484 MET cc_start: 0.8675 (mtp) cc_final: 0.7568 (mtp) REVERT: A 485 LEU cc_start: 0.8526 (mp) cc_final: 0.7780 (mp) REVERT: A 487 ARG cc_start: 0.8904 (mtt-85) cc_final: 0.8328 (mtt-85) REVERT: A 488 PHE cc_start: 0.8368 (m-10) cc_final: 0.7821 (m-80) REVERT: A 493 HIS cc_start: 0.8680 (m90) cc_final: 0.8453 (m90) REVERT: A 495 ARG cc_start: 0.8599 (tpm170) cc_final: 0.8356 (tpm170) REVERT: A 528 GLU cc_start: 0.8089 (mp0) cc_final: 0.7788 (tp30) REVERT: A 533 TYR cc_start: 0.7816 (t80) cc_final: 0.7251 (t80) REVERT: A 548 MET cc_start: 0.7315 (ptt) cc_final: 0.6911 (ptt) REVERT: A 555 LYS cc_start: 0.8748 (ptmm) cc_final: 0.8518 (ptmm) REVERT: A 556 MET cc_start: 0.8749 (mtm) cc_final: 0.7865 (mtm) REVERT: A 561 ARG cc_start: 0.8587 (ttt180) cc_final: 0.7942 (ttt180) REVERT: A 565 MET cc_start: 0.7114 (mtm) cc_final: 0.6827 (mtm) REVERT: A 576 HIS cc_start: 0.8961 (m90) cc_final: 0.8696 (m90) REVERT: A 580 MET cc_start: 0.9026 (tmm) cc_final: 0.8550 (tmm) REVERT: A 581 ILE cc_start: 0.8817 (mt) cc_final: 0.8511 (mm) REVERT: A 585 GLU cc_start: 0.8388 (mt-10) cc_final: 0.7875 (mt-10) REVERT: A 587 HIS cc_start: 0.7690 (m-70) cc_final: 0.6951 (m-70) REVERT: A 589 ARG cc_start: 0.8501 (ptp-170) cc_final: 0.7928 (ptp-170) REVERT: A 598 GLU cc_start: 0.8810 (pm20) cc_final: 0.8591 (mm-30) REVERT: A 608 MET cc_start: 0.8751 (mmm) cc_final: 0.8371 (mmm) REVERT: A 612 PHE cc_start: 0.8832 (m-10) cc_final: 0.8539 (m-80) REVERT: A 618 PHE cc_start: 0.8053 (p90) cc_final: 0.7835 (p90) REVERT: B 39 GLU cc_start: 0.5759 (mt-10) cc_final: 0.5282 (mp0) REVERT: B 87 PHE cc_start: 0.7812 (m-80) cc_final: 0.7273 (m-80) REVERT: B 97 ILE cc_start: 0.8724 (tt) cc_final: 0.8114 (tt) REVERT: B 101 CYS cc_start: 0.6875 (m) cc_final: 0.6673 (t) REVERT: B 164 GLN cc_start: 0.6884 (tt0) cc_final: 0.6026 (pt0) REVERT: B 170 GLU cc_start: 0.8246 (pt0) cc_final: 0.7993 (pt0) REVERT: B 171 MET cc_start: 0.8630 (ttp) cc_final: 0.8312 (ttp) REVERT: B 185 ASP cc_start: 0.8185 (m-30) cc_final: 0.7953 (m-30) REVERT: B 187 ILE cc_start: 0.8676 (mm) cc_final: 0.8148 (tp) REVERT: B 201 ARG cc_start: 0.8259 (mpt180) cc_final: 0.7456 (mpt180) REVERT: B 228 ILE cc_start: 0.9028 (tp) cc_final: 0.8772 (tp) REVERT: B 250 LYS cc_start: 0.8980 (mttt) cc_final: 0.8760 (mtpt) REVERT: B 264 ASP cc_start: 0.8358 (m-30) cc_final: 0.8040 (m-30) REVERT: B 265 GLN cc_start: 0.8749 (mm-40) cc_final: 0.8112 (mm-40) REVERT: B 274 ILE cc_start: 0.8659 (mt) cc_final: 0.8342 (mp) REVERT: B 281 LYS cc_start: 0.8677 (mttt) cc_final: 0.8095 (mmtp) REVERT: B 284 ILE cc_start: 0.8971 (mp) cc_final: 0.8771 (mp) REVERT: B 285 LEU cc_start: 0.8961 (tp) cc_final: 0.8557 (tp) REVERT: B 286 CYS cc_start: 0.8877 (m) cc_final: 0.8627 (m) REVERT: B 308 ILE cc_start: 0.8881 (mt) cc_final: 0.8299 (mp) REVERT: B 333 ILE cc_start: 0.8464 (tp) cc_final: 0.8232 (tp) REVERT: B 365 MET cc_start: 0.8099 (mpp) cc_final: 0.7876 (mpp) REVERT: B 374 CYS cc_start: 0.8705 (m) cc_final: 0.8435 (m) REVERT: B 376 ASP cc_start: 0.7263 (t0) cc_final: 0.6941 (t0) REVERT: B 377 GLU cc_start: 0.7788 (mt-10) cc_final: 0.6826 (mt-10) REVERT: B 380 LYS cc_start: 0.9039 (tttt) cc_final: 0.8476 (tttm) REVERT: B 381 MET cc_start: 0.8249 (tpp) cc_final: 0.7705 (tpp) REVERT: B 385 ASP cc_start: 0.8407 (m-30) cc_final: 0.7147 (m-30) REVERT: B 389 ILE cc_start: 0.8912 (tp) cc_final: 0.8702 (tp) REVERT: B 393 MET cc_start: 0.8238 (ppp) cc_final: 0.7975 (ppp) REVERT: B 394 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8102 (mt-10) REVERT: B 395 GLN cc_start: 0.8546 (mt0) cc_final: 0.8002 (tt0) REVERT: B 397 ARG cc_start: 0.7613 (mtp180) cc_final: 0.6204 (mtp180) REVERT: B 408 ARG cc_start: 0.7875 (mtm180) cc_final: 0.6422 (mtm110) REVERT: B 420 ASN cc_start: 0.8309 (p0) cc_final: 0.8037 (p0) REVERT: B 446 PHE cc_start: 0.7720 (m-10) cc_final: 0.7217 (m-80) REVERT: B 450 PHE cc_start: 0.8607 (m-80) cc_final: 0.8211 (m-80) REVERT: B 452 MET cc_start: 0.7443 (mpp) cc_final: 0.6832 (mpp) REVERT: B 467 HIS cc_start: 0.8248 (t70) cc_final: 0.7620 (t70) REVERT: B 471 MET cc_start: 0.6913 (tpp) cc_final: 0.6506 (tpp) REVERT: B 534 PHE cc_start: 0.7941 (m-80) cc_final: 0.7637 (m-80) REVERT: B 535 MET cc_start: 0.8237 (tmm) cc_final: 0.7714 (tmm) REVERT: B 536 LYS cc_start: 0.9154 (mttt) cc_final: 0.8557 (tttt) REVERT: B 540 HIS cc_start: 0.8746 (m90) cc_final: 0.8453 (m-70) REVERT: B 555 THR cc_start: 0.9199 (m) cc_final: 0.8923 (p) REVERT: B 559 GLU cc_start: 0.8603 (mt-10) cc_final: 0.8233 (mt-10) REVERT: B 561 TYR cc_start: 0.8315 (t80) cc_final: 0.7886 (t80) REVERT: B 563 ARG cc_start: 0.8867 (ptt90) cc_final: 0.8439 (ttp80) REVERT: B 585 LEU cc_start: 0.8744 (mt) cc_final: 0.8222 (mt) REVERT: B 586 GLU cc_start: 0.8616 (tp30) cc_final: 0.7729 (tp30) REVERT: B 597 LYS cc_start: 0.8167 (mttm) cc_final: 0.7702 (ptmt) REVERT: B 607 GLN cc_start: 0.8811 (mt0) cc_final: 0.8535 (mt0) REVERT: B 610 GLU cc_start: 0.7763 (tt0) cc_final: 0.7274 (mt-10) REVERT: B 614 GLU cc_start: 0.8354 (mm-30) cc_final: 0.7800 (mm-30) REVERT: B 617 GLN cc_start: 0.8733 (mt0) cc_final: 0.8360 (mt0) REVERT: C 17 PHE cc_start: 0.6886 (t80) cc_final: 0.6666 (t80) REVERT: C 78 ILE cc_start: 0.8244 (pt) cc_final: 0.8017 (mp) REVERT: C 80 TYR cc_start: 0.7069 (m-80) cc_final: 0.6833 (m-80) REVERT: C 85 ILE cc_start: 0.8891 (mm) cc_final: 0.8440 (mm) REVERT: C 88 PHE cc_start: 0.7779 (m-80) cc_final: 0.7490 (m-80) REVERT: C 90 MET cc_start: 0.8587 (mtm) cc_final: 0.8328 (ptp) REVERT: C 130 ILE cc_start: 0.8251 (mt) cc_final: 0.7205 (tt) REVERT: C 162 HIS cc_start: 0.7548 (t70) cc_final: 0.7132 (t-90) REVERT: C 186 HIS cc_start: 0.8445 (m-70) cc_final: 0.7706 (m-70) REVERT: C 202 MET cc_start: 0.7626 (mmp) cc_final: 0.7220 (mmp) REVERT: C 245 TYR cc_start: 0.8371 (t80) cc_final: 0.7987 (t80) REVERT: C 246 ARG cc_start: 0.8377 (mmt180) cc_final: 0.7897 (mmt180) REVERT: C 297 VAL cc_start: 0.9600 (t) cc_final: 0.9207 (t) REVERT: C 301 LYS cc_start: 0.9047 (mttt) cc_final: 0.8491 (mttt) REVERT: C 302 GLU cc_start: 0.8426 (tp30) cc_final: 0.7958 (tp30) REVERT: C 306 LYS cc_start: 0.8357 (mttt) cc_final: 0.7992 (mtpt) REVERT: C 328 LYS cc_start: 0.9024 (mttt) cc_final: 0.8031 (mttt) REVERT: C 329 LYS cc_start: 0.8944 (mttt) cc_final: 0.8565 (pttt) REVERT: C 372 GLN cc_start: 0.8716 (mm110) cc_final: 0.8240 (mm-40) REVERT: C 423 CYS cc_start: 0.8115 (m) cc_final: 0.7611 (m) REVERT: C 430 MET cc_start: 0.8281 (mmm) cc_final: 0.7775 (mmt) REVERT: C 444 GLN cc_start: 0.8066 (mm-40) cc_final: 0.7705 (tp40) REVERT: C 465 LEU cc_start: 0.6660 (tp) cc_final: 0.6444 (tp) REVERT: C 511 ARG cc_start: 0.8576 (ttt180) cc_final: 0.8326 (tmt-80) REVERT: C 516 HIS cc_start: 0.8648 (t70) cc_final: 0.8152 (t70) REVERT: C 517 LEU cc_start: 0.9153 (mt) cc_final: 0.8595 (mt) REVERT: C 535 MET cc_start: 0.8115 (ppp) cc_final: 0.7743 (tmm) REVERT: C 541 TYR cc_start: 0.9037 (t80) cc_final: 0.7974 (t80) REVERT: C 550 MET cc_start: 0.7961 (ttp) cc_final: 0.7563 (ttp) REVERT: C 552 ARG cc_start: 0.7677 (mmp80) cc_final: 0.6482 (mmp80) REVERT: C 563 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8131 (mp0) REVERT: C 586 GLU cc_start: 0.8304 (mt-10) cc_final: 0.7711 (tm-30) REVERT: C 611 GLU cc_start: 0.7856 (tp30) cc_final: 0.7405 (tp30) REVERT: C 613 LYS cc_start: 0.8847 (pttm) cc_final: 0.8424 (pttp) REVERT: C 617 ARG cc_start: 0.8779 (ttp-170) cc_final: 0.7865 (ptp-170) REVERT: C 618 GLU cc_start: 0.8653 (mm-30) cc_final: 0.7875 (mm-30) REVERT: C 621 LYS cc_start: 0.9072 (mtmt) cc_final: 0.8528 (mttm) REVERT: D 65 GLU cc_start: 0.8813 (mt-10) cc_final: 0.8523 (pm20) REVERT: D 66 HIS cc_start: 0.7368 (m90) cc_final: 0.6884 (m-70) REVERT: D 289 GLU cc_start: 0.8245 (mt-10) cc_final: 0.7662 (mp0) REVERT: D 290 GLU cc_start: 0.9031 (pt0) cc_final: 0.8172 (mp0) REVERT: D 291 GLU cc_start: 0.9012 (mt-10) cc_final: 0.7926 (mm-30) REVERT: D 293 PHE cc_start: 0.8876 (t80) cc_final: 0.8589 (t80) REVERT: D 294 ARG cc_start: 0.9289 (mtt180) cc_final: 0.8384 (mtt-85) REVERT: D 303 TYR cc_start: 0.8669 (t80) cc_final: 0.8108 (t80) REVERT: D 304 GLU cc_start: 0.8514 (mp0) cc_final: 0.7905 (mp0) REVERT: D 308 LYS cc_start: 0.8751 (mmtm) cc_final: 0.8433 (mmtm) REVERT: D 351 LEU cc_start: 0.8162 (mt) cc_final: 0.7960 (mt) REVERT: D 358 LYS cc_start: 0.8752 (pttm) cc_final: 0.8487 (mtmm) REVERT: D 363 LYS cc_start: 0.8039 (mttt) cc_final: 0.7629 (mmtm) REVERT: D 366 GLU cc_start: 0.7847 (tt0) cc_final: 0.6956 (tp30) REVERT: D 401 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6352 (mm-30) REVERT: D 405 MET cc_start: 0.8336 (mtp) cc_final: 0.7709 (mtp) REVERT: D 417 GLU cc_start: 0.8512 (tp30) cc_final: 0.7993 (mm-30) REVERT: D 430 HIS cc_start: 0.8549 (t70) cc_final: 0.8175 (t70) REVERT: D 433 MET cc_start: 0.9072 (mtp) cc_final: 0.8570 (mtp) REVERT: D 434 GLU cc_start: 0.8508 (tt0) cc_final: 0.8187 (tt0) REVERT: D 436 GLN cc_start: 0.8112 (mp10) cc_final: 0.7745 (mp10) REVERT: D 481 ILE cc_start: 0.8551 (tt) cc_final: 0.8107 (tt) REVERT: D 485 PHE cc_start: 0.6223 (m-80) cc_final: 0.5880 (m-80) REVERT: D 530 LEU cc_start: 0.8162 (mt) cc_final: 0.7817 (mt) REVERT: D 533 PHE cc_start: 0.7206 (m-10) cc_final: 0.6980 (m-80) REVERT: D 540 LYS cc_start: 0.9071 (tttm) cc_final: 0.8778 (tmtt) REVERT: D 551 GLU cc_start: 0.8923 (mt-10) cc_final: 0.8643 (mt-10) REVERT: D 552 LYS cc_start: 0.9192 (tptp) cc_final: 0.7363 (ptmm) REVERT: D 605 GLU cc_start: 0.7953 (pp20) cc_final: 0.7161 (tm-30) REVERT: D 649 GLN cc_start: 0.8710 (mt0) cc_final: 0.8287 (mt0) REVERT: D 654 PHE cc_start: 0.6757 (t80) cc_final: 0.6299 (t80) REVERT: D 665 ILE cc_start: 0.8672 (tp) cc_final: 0.8197 (pt) REVERT: E 13 PHE cc_start: 0.8804 (m-80) cc_final: 0.8439 (m-80) REVERT: E 16 PHE cc_start: 0.8515 (t80) cc_final: 0.8126 (t80) REVERT: E 58 LEU cc_start: 0.8979 (tp) cc_final: 0.8777 (tp) REVERT: E 70 TYR cc_start: 0.8021 (t80) cc_final: 0.7677 (t80) REVERT: E 72 TYR cc_start: 0.8279 (m-80) cc_final: 0.7456 (m-80) REVERT: E 107 ARG cc_start: 0.8780 (ptt180) cc_final: 0.8265 (ptp90) REVERT: E 123 GLN cc_start: 0.8096 (tt0) cc_final: 0.7706 (tp40) REVERT: E 133 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7117 (mm-30) REVERT: E 145 GLN cc_start: 0.8018 (tt0) cc_final: 0.7692 (tt0) REVERT: E 156 LYS cc_start: 0.8730 (mttm) cc_final: 0.8140 (tmtt) REVERT: E 192 GLN cc_start: 0.8645 (pt0) cc_final: 0.8257 (pp30) REVERT: E 198 LEU cc_start: 0.8604 (mt) cc_final: 0.8348 (mt) REVERT: E 207 LEU cc_start: 0.8350 (mt) cc_final: 0.8105 (mt) REVERT: E 281 PHE cc_start: 0.7300 (p90) cc_final: 0.6850 (p90) REVERT: E 282 LEU cc_start: 0.5985 (mt) cc_final: 0.5727 (mt) REVERT: E 316 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8351 (mm-30) REVERT: E 318 GLU cc_start: 0.8775 (mt-10) cc_final: 0.7978 (mm-30) REVERT: E 321 PHE cc_start: 0.8623 (t80) cc_final: 0.7877 (t80) REVERT: E 322 GLU cc_start: 0.8762 (mm-30) cc_final: 0.8242 (mm-30) REVERT: E 323 MET cc_start: 0.8695 (mmm) cc_final: 0.8246 (mmm) REVERT: E 330 TYR cc_start: 0.8118 (p90) cc_final: 0.7802 (p90) REVERT: E 334 CYS cc_start: 0.8791 (m) cc_final: 0.8457 (p) REVERT: E 348 LYS cc_start: 0.9035 (pttt) cc_final: 0.8771 (pttt) REVERT: E 352 LEU cc_start: 0.8915 (tp) cc_final: 0.8652 (tp) REVERT: E 356 PHE cc_start: 0.7913 (m-10) cc_final: 0.7605 (m-10) REVERT: E 377 ILE cc_start: 0.8678 (mp) cc_final: 0.8354 (tp) REVERT: E 393 GLU cc_start: 0.8587 (mm-30) cc_final: 0.7657 (mm-30) REVERT: E 395 PHE cc_start: 0.8015 (m-80) cc_final: 0.7520 (m-80) REVERT: E 401 TYR cc_start: 0.5722 (m-80) cc_final: 0.5062 (m-80) REVERT: E 441 CYS cc_start: 0.7732 (m) cc_final: 0.5190 (m) REVERT: E 448 MET cc_start: 0.7215 (ptt) cc_final: 0.6854 (ptt) REVERT: E 453 GLN cc_start: 0.7861 (tm-30) cc_final: 0.7104 (tm-30) REVERT: E 456 ILE cc_start: 0.8779 (tt) cc_final: 0.8301 (tt) REVERT: E 460 MET cc_start: 0.8892 (mtp) cc_final: 0.8356 (mtp) REVERT: E 462 GLN cc_start: 0.8184 (mm-40) cc_final: 0.7714 (mm-40) REVERT: E 463 GLN cc_start: 0.8188 (mp10) cc_final: 0.7115 (mm-40) REVERT: E 473 LYS cc_start: 0.8744 (mttm) cc_final: 0.8367 (mmtm) REVERT: E 479 ARG cc_start: 0.7762 (mmt180) cc_final: 0.7189 (mmt-90) REVERT: E 482 ILE cc_start: 0.8492 (mp) cc_final: 0.8263 (mp) REVERT: E 510 MET cc_start: 0.8618 (ptm) cc_final: 0.8099 (ptm) REVERT: E 513 PHE cc_start: 0.7016 (m-80) cc_final: 0.6585 (m-80) REVERT: E 533 ARG cc_start: 0.8675 (ttp-170) cc_final: 0.8251 (mtm-85) REVERT: E 534 ARG cc_start: 0.8992 (ttt180) cc_final: 0.8349 (ttt180) REVERT: E 535 ILE cc_start: 0.8942 (mt) cc_final: 0.8499 (mm) REVERT: E 539 HIS cc_start: 0.8599 (m170) cc_final: 0.8348 (m170) REVERT: E 550 TYR cc_start: 0.6942 (p90) cc_final: 0.6503 (p90) REVERT: E 561 PHE cc_start: 0.8464 (m-80) cc_final: 0.7774 (m-80) REVERT: E 566 LYS cc_start: 0.7409 (mmtm) cc_final: 0.7054 (mttt) REVERT: E 568 LYS cc_start: 0.8512 (ptmt) cc_final: 0.8117 (ptmt) REVERT: E 576 PHE cc_start: 0.8564 (t80) cc_final: 0.7378 (t80) REVERT: E 577 ILE cc_start: 0.8594 (mt) cc_final: 0.8284 (mt) REVERT: E 579 GLU cc_start: 0.8742 (mt-10) cc_final: 0.8392 (mt-10) REVERT: E 582 LYS cc_start: 0.8952 (tttt) cc_final: 0.8750 (tttt) REVERT: E 599 ILE cc_start: 0.8777 (mp) cc_final: 0.8171 (tp) REVERT: E 605 GLU cc_start: 0.8975 (mt-10) cc_final: 0.8684 (mt-10) REVERT: E 616 ARG cc_start: 0.8528 (ttm-80) cc_final: 0.8251 (mtt180) REVERT: E 624 GLN cc_start: 0.8337 (mt0) cc_final: 0.7561 (mp-120) REVERT: E 627 HIS cc_start: 0.8222 (m90) cc_final: 0.7455 (m90) REVERT: E 629 LYS cc_start: 0.8688 (mttt) cc_final: 0.7741 (mttt) REVERT: E 632 PHE cc_start: 0.8369 (m-10) cc_final: 0.7402 (m-80) REVERT: F 59 VAL cc_start: 0.8516 (t) cc_final: 0.8153 (t) REVERT: F 62 ILE cc_start: 0.9181 (pt) cc_final: 0.8940 (mp) REVERT: F 146 ARG cc_start: 0.8453 (ttm110) cc_final: 0.7847 (ttm110) REVERT: F 172 LYS cc_start: 0.7359 (tttt) cc_final: 0.7111 (ttmt) REVERT: F 233 MET cc_start: 0.6245 (mmm) cc_final: 0.5939 (mmm) REVERT: F 236 HIS cc_start: 0.6622 (t70) cc_final: 0.6302 (t70) REVERT: F 293 TYR cc_start: 0.6268 (m-10) cc_final: 0.5693 (m-10) REVERT: F 298 ARG cc_start: 0.7842 (mmm160) cc_final: 0.7285 (mmm160) REVERT: F 300 VAL cc_start: 0.8345 (t) cc_final: 0.8102 (p) REVERT: F 302 MET cc_start: 0.7154 (mmp) cc_final: 0.6943 (mmm) REVERT: F 345 ASP cc_start: 0.9046 (p0) cc_final: 0.8795 (p0) REVERT: F 347 LYS cc_start: 0.9139 (mtpp) cc_final: 0.8922 (mtpp) REVERT: F 348 LYS cc_start: 0.9048 (mttt) cc_final: 0.8547 (mttt) REVERT: F 371 ILE cc_start: 0.7868 (mm) cc_final: 0.7392 (mm) REVERT: F 388 SER cc_start: 0.8853 (t) cc_final: 0.8384 (p) REVERT: F 389 TYR cc_start: 0.8866 (t80) cc_final: 0.8513 (t80) REVERT: F 392 ARG cc_start: 0.8459 (mtm-85) cc_final: 0.8190 (mtm-85) REVERT: F 393 LEU cc_start: 0.9141 (mm) cc_final: 0.8259 (mp) REVERT: F 439 CYS cc_start: 0.7925 (m) cc_final: 0.7474 (m) REVERT: F 441 ASP cc_start: 0.7575 (t0) cc_final: 0.7150 (t0) REVERT: F 443 PHE cc_start: 0.8266 (t80) cc_final: 0.7207 (t80) REVERT: F 445 LYS cc_start: 0.8535 (tppt) cc_final: 0.7952 (tptm) REVERT: F 446 MET cc_start: 0.8259 (mtm) cc_final: 0.7532 (mtm) REVERT: F 455 HIS cc_start: 0.8262 (t70) cc_final: 0.7965 (t70) REVERT: F 456 GLU cc_start: 0.8777 (mt-10) cc_final: 0.8414 (mt-10) REVERT: F 508 LEU cc_start: 0.8974 (mt) cc_final: 0.8687 (mt) REVERT: F 511 PHE cc_start: 0.8225 (m-10) cc_final: 0.7556 (m-80) REVERT: F 515 TRP cc_start: 0.7911 (m100) cc_final: 0.7698 (m100) REVERT: F 523 ARG cc_start: 0.8744 (mpp-170) cc_final: 0.8427 (mpp-170) REVERT: F 528 ARG cc_start: 0.8578 (tmt170) cc_final: 0.7784 (tmm160) REVERT: F 548 GLU cc_start: 0.8351 (pm20) cc_final: 0.8040 (pm20) REVERT: F 552 MET cc_start: 0.8818 (mtt) cc_final: 0.8509 (tpt) REVERT: F 554 LEU cc_start: 0.8711 (mt) cc_final: 0.8479 (mt) REVERT: F 556 ARG cc_start: 0.8589 (mpt-90) cc_final: 0.7962 (mtt90) REVERT: F 561 MET cc_start: 0.8632 (mtm) cc_final: 0.8411 (mtm) REVERT: F 562 CYS cc_start: 0.8830 (m) cc_final: 0.8485 (m) REVERT: F 573 LEU cc_start: 0.9279 (tp) cc_final: 0.9054 (tp) REVERT: F 577 ILE cc_start: 0.8677 (mt) cc_final: 0.8389 (mt) REVERT: F 583 GLU cc_start: 0.8789 (mt-10) cc_final: 0.7873 (mt-10) REVERT: F 584 MET cc_start: 0.8911 (ttp) cc_final: 0.8660 (ttp) REVERT: F 586 ARG cc_start: 0.8771 (ttp-170) cc_final: 0.8244 (ttp-110) REVERT: F 607 ARG cc_start: 0.8815 (mtm180) cc_final: 0.7790 (mtp85) REVERT: F 617 MET cc_start: 0.6540 (mmp) cc_final: 0.6228 (mmp) REVERT: F 624 GLU cc_start: 0.8505 (pm20) cc_final: 0.8260 (pm20) REVERT: F 628 GLU cc_start: 0.8396 (tp30) cc_final: 0.7767 (tp30) REVERT: F 631 ARG cc_start: 0.8729 (tmm160) cc_final: 0.7760 (tmt170) REVERT: F 632 LEU cc_start: 0.8883 (mt) cc_final: 0.8457 (mt) REVERT: F 633 MET cc_start: 0.8738 (tpp) cc_final: 0.8514 (tpp) REVERT: F 635 MET cc_start: 0.7840 (mtt) cc_final: 0.7245 (mtt) REVERT: F 637 LYS cc_start: 0.8733 (tttm) cc_final: 0.8440 (tttm) outliers start: 0 outliers final: 0 residues processed: 948 average time/residue: 0.1817 time to fit residues: 257.8424 Evaluate side-chains 885 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 885 time to evaluate : 0.925 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 52 optimal weight: 1.9990 chunk 48 optimal weight: 0.9990 chunk 171 optimal weight: 3.9990 chunk 68 optimal weight: 7.9990 chunk 111 optimal weight: 0.9990 chunk 209 optimal weight: 0.0370 chunk 303 optimal weight: 4.9990 chunk 206 optimal weight: 1.9990 chunk 19 optimal weight: 3.9990 chunk 28 optimal weight: 0.0870 chunk 272 optimal weight: 5.9990 overall best weight: 0.8242 ------------------------------------------------------------------------------- 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 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 681 GLN B 307 ASN B 439 GLN ** E 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 21 GLN E 131 HIS E 457 HIS ** 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: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4392 r_free = 0.4392 target = 0.167245 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3975 r_free = 0.3975 target = 0.131997 restraints weight = 60626.963| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.4040 r_free = 0.4040 target = 0.137157 restraints weight = 39244.224| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.4087 r_free = 0.4087 target = 0.141022 restraints weight = 28147.692| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.4125 r_free = 0.4125 target = 0.144043 restraints weight = 21565.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.4148 r_free = 0.4148 target = 0.146126 restraints weight = 17167.934| |-----------------------------------------------------------------------------| r_work (final): 0.4127 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6649 moved from start: 0.7017 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 26232 Z= 0.141 Angle : 0.752 13.607 35349 Z= 0.390 Chirality : 0.047 0.459 4035 Planarity : 0.005 0.074 4565 Dihedral : 6.449 52.559 3563 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 16.51 Ramachandran Plot: Outliers : 0.44 % Allowed : 10.58 % Favored : 88.98 % Rotamer: Outliers : 0.07 % Allowed : 1.13 % Favored : 98.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.32 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.28 (0.15), residues: 3175 helix: -0.26 (0.15), residues: 1209 sheet: -2.35 (0.22), residues: 419 loop : -2.31 (0.16), residues: 1547 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.024 0.001 ARG B 386 TYR 0.035 0.001 TYR B 160 PHE 0.027 0.002 PHE D 669 TRP 0.017 0.001 TRP A 379 HIS 0.011 0.001 HIS E 331 Details of bonding type rmsd covalent geometry : bond 0.00307 (26229) covalent geometry : angle 0.75235 (35345) SS BOND : bond 0.00716 ( 2) SS BOND : angle 1.40560 ( 4) hydrogen bonds : bond 0.04054 ( 916) hydrogen bonds : angle 5.83578 ( 2562) Misc. bond : bond 0.00538 ( 1) *********************** 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 935 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 933 time to evaluate : 0.760 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: A 4 GLU cc_start: 0.8947 (mp0) cc_final: 0.8637 (pm20) REVERT: A 8 ARG cc_start: 0.9131 (mtp180) cc_final: 0.8407 (ttm110) REVERT: A 187 ARG cc_start: 0.8002 (ttt180) cc_final: 0.7152 (mmm-85) REVERT: A 207 ILE cc_start: 0.8440 (mm) cc_final: 0.7937 (tp) REVERT: A 228 TYR cc_start: 0.7786 (m-10) cc_final: 0.7502 (m-10) REVERT: A 253 HIS cc_start: 0.6860 (t-90) cc_final: 0.6474 (t-90) REVERT: A 296 TYR cc_start: 0.7088 (t80) cc_final: 0.6852 (t80) REVERT: A 303 ARG cc_start: 0.8340 (ttm-80) cc_final: 0.7761 (mtm110) REVERT: A 305 LEU cc_start: 0.9107 (mt) cc_final: 0.8774 (mt) REVERT: A 332 CYS cc_start: 0.7053 (t) cc_final: 0.6347 (t) REVERT: A 342 PHE cc_start: 0.8241 (t80) cc_final: 0.7990 (t80) REVERT: A 345 TYR cc_start: 0.7157 (m-80) cc_final: 0.6811 (m-80) REVERT: A 352 ARG cc_start: 0.7509 (mmt180) cc_final: 0.7193 (tpt170) REVERT: A 369 TYR cc_start: 0.7741 (p90) cc_final: 0.7214 (p90) REVERT: A 379 TRP cc_start: 0.8044 (m100) cc_final: 0.7638 (m-90) REVERT: A 382 GLU cc_start: 0.7664 (mp0) cc_final: 0.7110 (mp0) REVERT: A 398 GLU cc_start: 0.8359 (mt-10) cc_final: 0.7881 (mt-10) REVERT: A 407 ARG cc_start: 0.8634 (mtt180) cc_final: 0.8158 (mtp85) REVERT: A 414 MET cc_start: 0.8695 (ppp) cc_final: 0.8484 (ppp) REVERT: A 416 GLN cc_start: 0.8294 (mm-40) cc_final: 0.7630 (mm-40) REVERT: A 417 GLN cc_start: 0.8551 (mt0) cc_final: 0.8308 (mp10) REVERT: A 428 THR cc_start: 0.8858 (t) cc_final: 0.8569 (m) REVERT: A 450 SER cc_start: 0.8064 (p) cc_final: 0.7702 (t) REVERT: A 453 PHE cc_start: 0.8316 (t80) cc_final: 0.7861 (t80) REVERT: A 483 GLU cc_start: 0.8921 (tt0) cc_final: 0.7873 (tt0) REVERT: A 484 MET cc_start: 0.8694 (mtp) cc_final: 0.7451 (mtp) REVERT: A 485 LEU cc_start: 0.8475 (mp) cc_final: 0.7731 (mp) REVERT: A 487 ARG cc_start: 0.8908 (mtt-85) cc_final: 0.8285 (mtt-85) REVERT: A 488 PHE cc_start: 0.8359 (m-10) cc_final: 0.7780 (m-80) REVERT: A 495 ARG cc_start: 0.8619 (tpm170) cc_final: 0.8296 (tpm170) REVERT: A 533 TYR cc_start: 0.7806 (t80) cc_final: 0.7190 (t80) REVERT: A 548 MET cc_start: 0.7311 (ptt) cc_final: 0.6869 (ptt) REVERT: A 555 LYS cc_start: 0.8691 (ptmm) cc_final: 0.8414 (ptmm) REVERT: A 561 ARG cc_start: 0.8541 (ttt180) cc_final: 0.7909 (ttt180) REVERT: A 565 MET cc_start: 0.7231 (mtm) cc_final: 0.6907 (mtm) REVERT: A 580 MET cc_start: 0.8976 (tmm) cc_final: 0.8395 (tmm) REVERT: A 581 ILE cc_start: 0.8832 (mt) cc_final: 0.8504 (mm) REVERT: A 585 GLU cc_start: 0.8303 (mt-10) cc_final: 0.7876 (mt-10) REVERT: A 587 HIS cc_start: 0.7722 (m-70) cc_final: 0.6991 (m-70) REVERT: A 602 ASN cc_start: 0.7806 (m-40) cc_final: 0.7400 (p0) REVERT: A 608 MET cc_start: 0.8776 (mmm) cc_final: 0.8348 (mmm) REVERT: A 612 PHE cc_start: 0.8822 (m-10) cc_final: 0.8501 (m-80) REVERT: A 618 PHE cc_start: 0.8060 (p90) cc_final: 0.7816 (p90) REVERT: B 87 PHE cc_start: 0.7763 (m-80) cc_final: 0.7200 (m-80) REVERT: B 101 CYS cc_start: 0.6881 (m) cc_final: 0.6609 (t) REVERT: B 170 GLU cc_start: 0.8262 (pt0) cc_final: 0.8037 (pt0) REVERT: B 171 MET cc_start: 0.8634 (ttp) cc_final: 0.8302 (ttp) REVERT: B 185 ASP cc_start: 0.8114 (m-30) cc_final: 0.7913 (m-30) REVERT: B 207 THR cc_start: 0.8099 (p) cc_final: 0.7825 (t) REVERT: B 250 LYS cc_start: 0.8975 (mttt) cc_final: 0.8660 (ttpp) REVERT: B 254 PHE cc_start: 0.8376 (m-80) cc_final: 0.8100 (m-10) REVERT: B 264 ASP cc_start: 0.8328 (m-30) cc_final: 0.7983 (m-30) REVERT: B 265 GLN cc_start: 0.8731 (mm-40) cc_final: 0.8083 (mm-40) REVERT: B 274 ILE cc_start: 0.8585 (mt) cc_final: 0.8262 (mp) REVERT: B 281 LYS cc_start: 0.8630 (mttt) cc_final: 0.8029 (mmtp) REVERT: B 285 LEU cc_start: 0.8893 (tp) cc_final: 0.8455 (tp) REVERT: B 286 CYS cc_start: 0.8838 (m) cc_final: 0.8585 (m) REVERT: B 308 ILE cc_start: 0.8766 (mt) cc_final: 0.8363 (mm) REVERT: B 322 LEU cc_start: 0.9191 (mt) cc_final: 0.8987 (mt) REVERT: B 374 CYS cc_start: 0.8777 (m) cc_final: 0.8498 (m) REVERT: B 376 ASP cc_start: 0.7177 (t0) cc_final: 0.6921 (t0) REVERT: B 380 LYS cc_start: 0.8747 (tttt) cc_final: 0.8532 (tttm) REVERT: B 381 MET cc_start: 0.8222 (tpp) cc_final: 0.7691 (tpp) REVERT: B 385 ASP cc_start: 0.8477 (m-30) cc_final: 0.7181 (m-30) REVERT: B 393 MET cc_start: 0.8268 (ppp) cc_final: 0.8054 (ppp) REVERT: B 394 GLU cc_start: 0.8388 (mt-10) cc_final: 0.8090 (mt-10) REVERT: B 397 ARG cc_start: 0.7692 (mtp180) cc_final: 0.7270 (mtp180) REVERT: B 402 LYS cc_start: 0.8641 (tptm) cc_final: 0.8153 (tptp) REVERT: B 450 PHE cc_start: 0.8611 (m-80) cc_final: 0.8284 (m-80) REVERT: B 452 MET cc_start: 0.7499 (mpp) cc_final: 0.7144 (mpp) REVERT: B 467 HIS cc_start: 0.8167 (t70) cc_final: 0.7484 (t70) REVERT: B 471 MET cc_start: 0.6996 (tpp) cc_final: 0.6627 (tpp) REVERT: B 534 PHE cc_start: 0.7868 (m-80) cc_final: 0.7636 (m-80) REVERT: B 535 MET cc_start: 0.8253 (tmm) cc_final: 0.7725 (tmm) REVERT: B 536 LYS cc_start: 0.9128 (mttt) cc_final: 0.8519 (ptmt) REVERT: B 540 HIS cc_start: 0.8836 (m90) cc_final: 0.8550 (m-70) REVERT: B 555 THR cc_start: 0.9179 (m) cc_final: 0.8913 (p) REVERT: B 559 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8234 (mt-10) REVERT: B 561 TYR cc_start: 0.8372 (t80) cc_final: 0.7967 (t80) REVERT: B 563 ARG cc_start: 0.8912 (ptt90) cc_final: 0.8490 (ttp80) REVERT: B 585 LEU cc_start: 0.8693 (mt) cc_final: 0.8218 (mt) REVERT: B 586 GLU cc_start: 0.8598 (tp30) cc_final: 0.7714 (tp30) REVERT: B 607 GLN cc_start: 0.8781 (mt0) cc_final: 0.8556 (mt0) REVERT: B 610 GLU cc_start: 0.7574 (tt0) cc_final: 0.7151 (mt-10) REVERT: B 614 GLU cc_start: 0.8380 (mm-30) cc_final: 0.7807 (mm-30) REVERT: B 617 GLN cc_start: 0.8808 (mt0) cc_final: 0.8348 (mt0) REVERT: C 17 PHE cc_start: 0.6806 (t80) cc_final: 0.6486 (t80) REVERT: C 78 ILE cc_start: 0.8113 (pt) cc_final: 0.7892 (mp) REVERT: C 80 TYR cc_start: 0.7053 (m-80) cc_final: 0.6804 (m-80) REVERT: C 85 ILE cc_start: 0.8866 (mm) cc_final: 0.8414 (mm) REVERT: C 88 PHE cc_start: 0.7762 (m-80) cc_final: 0.7382 (m-80) REVERT: C 90 MET cc_start: 0.8561 (mtm) cc_final: 0.8310 (ptp) REVERT: C 130 ILE cc_start: 0.8220 (mt) cc_final: 0.7177 (tt) REVERT: C 162 HIS cc_start: 0.7508 (t70) cc_final: 0.7088 (t-90) REVERT: C 186 HIS cc_start: 0.8488 (m-70) cc_final: 0.7702 (m-70) REVERT: C 188 MET cc_start: 0.7832 (tmm) cc_final: 0.7609 (tmm) REVERT: C 202 MET cc_start: 0.7539 (mmp) cc_final: 0.7218 (mmp) REVERT: C 245 TYR cc_start: 0.8413 (t80) cc_final: 0.8006 (t80) REVERT: C 246 ARG cc_start: 0.8374 (mmt180) cc_final: 0.7907 (mmt180) REVERT: C 297 VAL cc_start: 0.9591 (t) cc_final: 0.9180 (t) REVERT: C 299 LEU cc_start: 0.8951 (tp) cc_final: 0.8612 (tp) REVERT: C 301 LYS cc_start: 0.9078 (mttt) cc_final: 0.8480 (mttt) REVERT: C 302 GLU cc_start: 0.8441 (tp30) cc_final: 0.8187 (tm-30) REVERT: C 303 LEU cc_start: 0.8910 (mt) cc_final: 0.8460 (mt) REVERT: C 306 LYS cc_start: 0.8386 (mttt) cc_final: 0.8107 (mtpt) REVERT: C 310 TYR cc_start: 0.8282 (t80) cc_final: 0.7667 (t80) REVERT: C 311 GLU cc_start: 0.8938 (pm20) cc_final: 0.8713 (pm20) REVERT: C 326 ASP cc_start: 0.8588 (m-30) cc_final: 0.8379 (m-30) REVERT: C 328 LYS cc_start: 0.8979 (mttt) cc_final: 0.7976 (mttt) REVERT: C 329 LYS cc_start: 0.8843 (mttt) cc_final: 0.8431 (pttt) REVERT: C 331 ILE cc_start: 0.8713 (mm) cc_final: 0.8487 (mm) REVERT: C 372 GLN cc_start: 0.8717 (mm110) cc_final: 0.8250 (mm-40) REVERT: C 423 CYS cc_start: 0.7930 (m) cc_final: 0.7460 (m) REVERT: C 430 MET cc_start: 0.8234 (mmm) cc_final: 0.7658 (mmt) REVERT: C 438 LEU cc_start: 0.8956 (mt) cc_final: 0.8408 (mt) REVERT: C 442 MET cc_start: 0.8598 (mpp) cc_final: 0.8298 (mpp) REVERT: C 443 GLU cc_start: 0.8299 (mt-10) cc_final: 0.8096 (mt-10) REVERT: C 444 GLN cc_start: 0.8080 (mm-40) cc_final: 0.7352 (tp40) REVERT: C 446 THR cc_start: 0.7627 (m) cc_final: 0.6930 (m) REVERT: C 511 ARG cc_start: 0.8562 (ttt180) cc_final: 0.8222 (ttp80) REVERT: C 516 HIS cc_start: 0.8652 (t70) cc_final: 0.8128 (t70) REVERT: C 517 LEU cc_start: 0.9123 (mt) cc_final: 0.8601 (mt) REVERT: C 535 MET cc_start: 0.8101 (ppp) cc_final: 0.7694 (tmm) REVERT: C 541 TYR cc_start: 0.8998 (t80) cc_final: 0.7969 (t80) REVERT: C 549 ILE cc_start: 0.8535 (mm) cc_final: 0.7956 (tp) REVERT: C 550 MET cc_start: 0.7854 (ttp) cc_final: 0.7384 (ttp) REVERT: C 552 ARG cc_start: 0.7702 (mmp80) cc_final: 0.6452 (mmp80) REVERT: C 563 GLU cc_start: 0.8415 (mt-10) cc_final: 0.8056 (mp0) REVERT: C 586 GLU cc_start: 0.8313 (mt-10) cc_final: 0.8105 (mt-10) REVERT: C 610 GLU cc_start: 0.8071 (mt-10) cc_final: 0.7839 (mm-30) REVERT: C 611 GLU cc_start: 0.7900 (tp30) cc_final: 0.7485 (tp30) REVERT: C 613 LYS cc_start: 0.8849 (pttm) cc_final: 0.8344 (pttp) REVERT: C 616 HIS cc_start: 0.8871 (t70) cc_final: 0.8628 (t70) REVERT: C 617 ARG cc_start: 0.8769 (ttp-170) cc_final: 0.7782 (ptp90) REVERT: C 618 GLU cc_start: 0.8651 (mm-30) cc_final: 0.7798 (mm-30) REVERT: C 621 LYS cc_start: 0.9085 (mtmt) cc_final: 0.8502 (mttm) REVERT: D 65 GLU cc_start: 0.8798 (mt-10) cc_final: 0.8500 (pm20) REVERT: D 66 HIS cc_start: 0.7598 (m90) cc_final: 0.6810 (m170) REVERT: D 289 GLU cc_start: 0.8130 (mt-10) cc_final: 0.7767 (pm20) REVERT: D 290 GLU cc_start: 0.9084 (pt0) cc_final: 0.8203 (mp0) REVERT: D 291 GLU cc_start: 0.9062 (mt-10) cc_final: 0.8109 (mm-30) REVERT: D 294 ARG cc_start: 0.9268 (mtt180) cc_final: 0.8619 (mtt-85) REVERT: D 296 LEU cc_start: 0.9168 (mp) cc_final: 0.8945 (mp) REVERT: D 303 TYR cc_start: 0.8657 (t80) cc_final: 0.7940 (t80) REVERT: D 308 LYS cc_start: 0.8754 (mmtm) cc_final: 0.8417 (mmtm) REVERT: D 351 LEU cc_start: 0.8226 (mt) cc_final: 0.8019 (mt) REVERT: D 358 LYS cc_start: 0.8686 (pttm) cc_final: 0.8385 (ptpp) REVERT: D 363 LYS cc_start: 0.8014 (mttt) cc_final: 0.7596 (mmtm) REVERT: D 366 GLU cc_start: 0.7807 (tt0) cc_final: 0.6925 (tp30) REVERT: D 392 ASP cc_start: 0.7724 (t0) cc_final: 0.7508 (t0) REVERT: D 401 GLU cc_start: 0.6861 (mm-30) cc_final: 0.6228 (mm-30) REVERT: D 405 MET cc_start: 0.8413 (mtp) cc_final: 0.7967 (mtp) REVERT: D 430 HIS cc_start: 0.8630 (t70) cc_final: 0.8189 (t70) REVERT: D 433 MET cc_start: 0.9115 (mtp) cc_final: 0.8820 (mtp) REVERT: D 436 GLN cc_start: 0.8180 (mp10) cc_final: 0.7828 (mp10) REVERT: D 530 LEU cc_start: 0.8136 (mt) cc_final: 0.7808 (mt) REVERT: D 533 PHE cc_start: 0.7286 (m-10) cc_final: 0.6940 (m-80) REVERT: D 540 LYS cc_start: 0.8979 (tttm) cc_final: 0.8737 (tmtt) REVERT: D 541 CYS cc_start: 0.4527 (m) cc_final: 0.3716 (m) REVERT: D 551 GLU cc_start: 0.8856 (mt-10) cc_final: 0.8563 (mt-10) REVERT: D 585 GLU cc_start: 0.8806 (mp0) cc_final: 0.8397 (mp0) REVERT: D 609 GLU cc_start: 0.8491 (mt-10) cc_final: 0.7966 (mm-30) REVERT: D 654 PHE cc_start: 0.6579 (t80) cc_final: 0.6110 (t80) REVERT: D 665 ILE cc_start: 0.8643 (tp) cc_final: 0.8282 (pt) REVERT: E 13 PHE cc_start: 0.8825 (m-80) cc_final: 0.8427 (m-80) REVERT: E 16 PHE cc_start: 0.8579 (t80) cc_final: 0.8147 (t80) REVERT: E 58 LEU cc_start: 0.8890 (tp) cc_final: 0.8644 (tp) REVERT: E 70 TYR cc_start: 0.8030 (t80) cc_final: 0.7700 (t80) REVERT: E 72 TYR cc_start: 0.8267 (m-80) cc_final: 0.7424 (m-80) REVERT: E 105 LYS cc_start: 0.8678 (ttmt) cc_final: 0.8365 (ttmt) REVERT: E 123 GLN cc_start: 0.8059 (tt0) cc_final: 0.7699 (tp40) REVERT: E 133 GLU cc_start: 0.7477 (mm-30) cc_final: 0.6872 (mm-30) REVERT: E 145 GLN cc_start: 0.7908 (tt0) cc_final: 0.7556 (tt0) REVERT: E 154 GLN cc_start: 0.8428 (mp10) cc_final: 0.7744 (mp10) REVERT: E 156 LYS cc_start: 0.8721 (mttm) cc_final: 0.7973 (mttm) REVERT: E 186 PHE cc_start: 0.7991 (p90) cc_final: 0.7778 (p90) REVERT: E 192 GLN cc_start: 0.8623 (pt0) cc_final: 0.8232 (pp30) REVERT: E 198 LEU cc_start: 0.8624 (mt) cc_final: 0.8386 (mt) REVERT: E 207 LEU cc_start: 0.8330 (mt) cc_final: 0.8106 (mt) REVERT: E 281 PHE cc_start: 0.7361 (p90) cc_final: 0.6865 (p90) REVERT: E 282 LEU cc_start: 0.5861 (mt) cc_final: 0.5283 (mt) REVERT: E 318 GLU cc_start: 0.8739 (mt-10) cc_final: 0.8099 (mm-30) REVERT: E 319 LYS cc_start: 0.9012 (mttt) cc_final: 0.8384 (mttm) REVERT: E 321 PHE cc_start: 0.8564 (t80) cc_final: 0.8167 (t80) REVERT: E 322 GLU cc_start: 0.8743 (mm-30) cc_final: 0.8506 (mt-10) REVERT: E 323 MET cc_start: 0.8674 (mmm) cc_final: 0.8221 (mmm) REVERT: E 331 HIS cc_start: 0.8373 (m170) cc_final: 0.8119 (m170) REVERT: E 332 ASN cc_start: 0.8831 (m-40) cc_final: 0.8590 (m110) REVERT: E 334 CYS cc_start: 0.8804 (m) cc_final: 0.8470 (p) REVERT: E 348 LYS cc_start: 0.8918 (pttt) cc_final: 0.8693 (pttt) REVERT: E 352 LEU cc_start: 0.8921 (tp) cc_final: 0.8642 (tp) REVERT: E 356 PHE cc_start: 0.7913 (m-10) cc_final: 0.7580 (m-10) REVERT: E 376 CYS cc_start: 0.8774 (p) cc_final: 0.6628 (p) REVERT: E 377 ILE cc_start: 0.8691 (mp) cc_final: 0.8358 (tp) REVERT: E 393 GLU cc_start: 0.8549 (mm-30) cc_final: 0.7574 (mm-30) REVERT: E 401 TYR cc_start: 0.5727 (m-80) cc_final: 0.5082 (m-80) REVERT: E 432 LEU cc_start: 0.8311 (tp) cc_final: 0.8043 (tp) REVERT: E 433 MET cc_start: 0.8093 (mtp) cc_final: 0.7344 (mtp) REVERT: E 441 CYS cc_start: 0.7577 (m) cc_final: 0.5149 (m) REVERT: E 448 MET cc_start: 0.7094 (ptt) cc_final: 0.6767 (ptt) REVERT: E 453 GLN cc_start: 0.7718 (tm-30) cc_final: 0.6999 (tm-30) REVERT: E 456 ILE cc_start: 0.8726 (tt) cc_final: 0.8508 (tt) REVERT: E 460 MET cc_start: 0.8947 (mtp) cc_final: 0.8457 (ptt) REVERT: E 462 GLN cc_start: 0.8211 (mm-40) cc_final: 0.7881 (mm-40) REVERT: E 463 GLN cc_start: 0.8241 (mp10) cc_final: 0.7233 (mm-40) REVERT: E 473 LYS cc_start: 0.8693 (mttm) cc_final: 0.8215 (mmtm) REVERT: E 479 ARG cc_start: 0.7727 (mmt180) cc_final: 0.7141 (mmt-90) REVERT: E 510 MET cc_start: 0.8611 (ptm) cc_final: 0.8043 (ptm) REVERT: E 513 PHE cc_start: 0.6985 (m-80) cc_final: 0.6013 (m-80) REVERT: E 533 ARG cc_start: 0.8653 (ttp-170) cc_final: 0.8278 (mtm-85) REVERT: E 534 ARG cc_start: 0.8983 (ttt180) cc_final: 0.8279 (ttt180) REVERT: E 535 ILE cc_start: 0.8914 (mt) cc_final: 0.8543 (mt) REVERT: E 539 HIS cc_start: 0.8564 (m170) cc_final: 0.8330 (m170) REVERT: E 550 TYR cc_start: 0.6929 (p90) cc_final: 0.6419 (p90) REVERT: E 557 ARG cc_start: 0.8699 (ptp-170) cc_final: 0.7959 (ptt-90) REVERT: E 561 PHE cc_start: 0.8485 (m-80) cc_final: 0.7817 (m-80) REVERT: E 566 LYS cc_start: 0.7422 (mmtm) cc_final: 0.7146 (mttt) REVERT: E 568 LYS cc_start: 0.8499 (ptmt) cc_final: 0.8061 (ptmt) REVERT: E 576 PHE cc_start: 0.8591 (t80) cc_final: 0.7397 (t80) REVERT: E 577 ILE cc_start: 0.8615 (mt) cc_final: 0.8279 (mt) REVERT: E 579 GLU cc_start: 0.8735 (mt-10) cc_final: 0.8375 (mt-10) REVERT: E 582 LYS cc_start: 0.8887 (tttt) cc_final: 0.8670 (tttt) REVERT: E 603 GLN cc_start: 0.8646 (mp10) cc_final: 0.8332 (mp10) REVERT: E 605 GLU cc_start: 0.8923 (mt-10) cc_final: 0.8619 (mt-10) REVERT: E 616 ARG cc_start: 0.8529 (ttm-80) cc_final: 0.8027 (mtt-85) REVERT: E 624 GLN cc_start: 0.8350 (mt0) cc_final: 0.7537 (mp-120) REVERT: E 627 HIS cc_start: 0.8102 (m90) cc_final: 0.7501 (m90) REVERT: E 629 LYS cc_start: 0.8707 (mttt) cc_final: 0.7765 (mttt) REVERT: E 632 PHE cc_start: 0.8353 (m-10) cc_final: 0.7422 (m-80) REVERT: F 146 ARG cc_start: 0.8498 (ttm110) cc_final: 0.7987 (ttm110) REVERT: F 232 LYS cc_start: 0.6867 (tppt) cc_final: 0.6585 (tppt) REVERT: F 233 MET cc_start: 0.6499 (mmm) cc_final: 0.5914 (mmm) REVERT: F 236 HIS cc_start: 0.6597 (t70) cc_final: 0.6240 (t70) REVERT: F 297 HIS cc_start: 0.7234 (m-70) cc_final: 0.6876 (m-70) REVERT: F 298 ARG cc_start: 0.7770 (mmm160) cc_final: 0.7163 (mmm160) REVERT: F 300 VAL cc_start: 0.8287 (t) cc_final: 0.8067 (p) REVERT: F 330 GLU cc_start: 0.8383 (mt-10) cc_final: 0.7968 (mt-10) REVERT: F 343 HIS cc_start: 0.8389 (m90) cc_final: 0.7995 (m90) REVERT: F 347 LYS cc_start: 0.9193 (mtpp) cc_final: 0.8951 (mtpp) REVERT: F 348 LYS cc_start: 0.9041 (mttt) cc_final: 0.8560 (mttt) REVERT: F 388 SER cc_start: 0.8822 (t) cc_final: 0.8446 (p) REVERT: F 389 TYR cc_start: 0.8911 (t80) cc_final: 0.8462 (t80) REVERT: F 392 ARG cc_start: 0.8432 (mtm-85) cc_final: 0.7845 (mtm-85) REVERT: F 439 CYS cc_start: 0.7889 (m) cc_final: 0.7444 (m) REVERT: F 441 ASP cc_start: 0.7561 (t0) cc_final: 0.7153 (t0) REVERT: F 443 PHE cc_start: 0.8225 (t80) cc_final: 0.7234 (t80) REVERT: F 445 LYS cc_start: 0.8478 (tppt) cc_final: 0.7869 (tttm) REVERT: F 446 MET cc_start: 0.8207 (mtm) cc_final: 0.7578 (mtm) REVERT: F 455 HIS cc_start: 0.8281 (t70) cc_final: 0.7869 (t70) REVERT: F 456 GLU cc_start: 0.8713 (mt-10) cc_final: 0.8304 (mt-10) REVERT: F 508 LEU cc_start: 0.8952 (mt) cc_final: 0.8532 (mt) REVERT: F 511 PHE cc_start: 0.8076 (m-10) cc_final: 0.7453 (m-80) REVERT: F 516 LEU cc_start: 0.8535 (tt) cc_final: 0.8174 (tt) REVERT: F 523 ARG cc_start: 0.8813 (mpp-170) cc_final: 0.8471 (mpp-170) REVERT: F 528 ARG cc_start: 0.8578 (tmt170) cc_final: 0.7944 (tmm160) REVERT: F 533 ILE cc_start: 0.9432 (tt) cc_final: 0.9105 (pt) REVERT: F 547 PHE cc_start: 0.7229 (m-80) cc_final: 0.6963 (m-80) REVERT: F 548 GLU cc_start: 0.8388 (pm20) cc_final: 0.8065 (pm20) REVERT: F 554 LEU cc_start: 0.8708 (mt) cc_final: 0.8461 (mt) REVERT: F 556 ARG cc_start: 0.8540 (mpt-90) cc_final: 0.8235 (mtt90) REVERT: F 561 MET cc_start: 0.8641 (mtm) cc_final: 0.8048 (mtm) REVERT: F 562 CYS cc_start: 0.8834 (m) cc_final: 0.8527 (m) REVERT: F 573 LEU cc_start: 0.9238 (tp) cc_final: 0.9013 (tp) REVERT: F 577 ILE cc_start: 0.8665 (mt) cc_final: 0.8365 (mt) REVERT: F 583 GLU cc_start: 0.8776 (mt-10) cc_final: 0.7883 (mt-10) REVERT: F 584 MET cc_start: 0.8897 (ttp) cc_final: 0.8578 (ttp) REVERT: F 586 ARG cc_start: 0.8772 (ttp-170) cc_final: 0.8227 (ttp-110) REVERT: F 628 GLU cc_start: 0.8371 (tp30) cc_final: 0.7673 (tp30) REVERT: F 631 ARG cc_start: 0.8726 (tmm160) cc_final: 0.7813 (tmt170) REVERT: F 632 LEU cc_start: 0.8904 (mt) cc_final: 0.8432 (mt) REVERT: F 635 MET cc_start: 0.7808 (mtt) cc_final: 0.7289 (mtt) outliers start: 2 outliers final: 1 residues processed: 933 average time/residue: 0.1913 time to fit residues: 267.4427 Evaluate side-chains 880 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 879 time to evaluate : 0.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 154 optimal weight: 8.9990 chunk 109 optimal weight: 0.5980 chunk 265 optimal weight: 1.9990 chunk 124 optimal weight: 8.9990 chunk 141 optimal weight: 7.9990 chunk 43 optimal weight: 0.0670 chunk 33 optimal weight: 1.9990 chunk 288 optimal weight: 0.7980 chunk 232 optimal weight: 0.0970 chunk 26 optimal weight: 0.8980 chunk 136 optimal weight: 0.9980 overall best weight: 0.4916 ------------------------------------------------------------------------------- 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 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 307 ASN B 439 GLN C 121 ASN ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 201 GLN E 10 GLN E 21 GLN E 457 HIS ** F 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 286 GLN F 385 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4399 r_free = 0.4399 target = 0.167317 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3980 r_free = 0.3980 target = 0.131744 restraints weight = 61870.415| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.4043 r_free = 0.4043 target = 0.136892 restraints weight = 40405.653| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.4093 r_free = 0.4093 target = 0.140868 restraints weight = 29184.950| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.4126 r_free = 0.4126 target = 0.143743 restraints weight = 22273.827| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.4152 r_free = 0.4152 target = 0.145940 restraints weight = 17973.211| |-----------------------------------------------------------------------------| r_work (final): 0.4137 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6629 moved from start: 0.7383 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 26232 Z= 0.141 Angle : 0.757 14.406 35349 Z= 0.392 Chirality : 0.048 0.398 4035 Planarity : 0.006 0.073 4565 Dihedral : 6.279 47.961 3563 Min Nonbonded Distance : 2.374 Molprobity Statistics. All-atom Clashscore : 16.26 Ramachandran Plot: Outliers : 0.41 % Allowed : 10.36 % Favored : 89.23 % Rotamer: Outliers : 0.07 % Allowed : 0.85 % Favored : 99.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.32 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.20 (0.15), residues: 3175 helix: -0.15 (0.15), residues: 1219 sheet: -2.29 (0.23), residues: 421 loop : -2.33 (0.16), residues: 1535 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.001 ARG E 182 TYR 0.021 0.001 TYR E 401 PHE 0.028 0.002 PHE E 281 TRP 0.021 0.001 TRP F 515 HIS 0.011 0.001 HIS E 331 Details of bonding type rmsd covalent geometry : bond 0.00310 (26229) covalent geometry : angle 0.75646 (35345) SS BOND : bond 0.00709 ( 2) SS BOND : angle 1.55429 ( 4) hydrogen bonds : bond 0.03971 ( 916) hydrogen bonds : angle 5.70130 ( 2562) Misc. bond : bond 0.00513 ( 1) *********************** 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 939 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 937 time to evaluate : 0.918 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: A 4 GLU cc_start: 0.8950 (mp0) cc_final: 0.8598 (pm20) REVERT: A 8 ARG cc_start: 0.9128 (mtp180) cc_final: 0.8443 (ttm110) REVERT: A 186 ILE cc_start: 0.7561 (tp) cc_final: 0.7324 (tp) REVERT: A 187 ARG cc_start: 0.7998 (ttt180) cc_final: 0.7203 (mmm-85) REVERT: A 207 ILE cc_start: 0.8428 (mm) cc_final: 0.7830 (tp) REVERT: A 250 LEU cc_start: 0.7742 (mt) cc_final: 0.7474 (mm) REVERT: A 252 ASN cc_start: 0.7810 (m110) cc_final: 0.6718 (t0) REVERT: A 253 HIS cc_start: 0.6696 (t-90) cc_final: 0.6338 (t-90) REVERT: A 303 ARG cc_start: 0.8362 (ttm-80) cc_final: 0.8087 (mtm110) REVERT: A 305 LEU cc_start: 0.9066 (mt) cc_final: 0.8737 (mt) REVERT: A 332 CYS cc_start: 0.7019 (t) cc_final: 0.6395 (t) REVERT: A 352 ARG cc_start: 0.7656 (mmt180) cc_final: 0.7208 (mmm160) REVERT: A 369 TYR cc_start: 0.7711 (p90) cc_final: 0.7175 (p90) REVERT: A 370 VAL cc_start: 0.8676 (p) cc_final: 0.8474 (p) REVERT: A 382 GLU cc_start: 0.7618 (mp0) cc_final: 0.7082 (mp0) REVERT: A 398 GLU cc_start: 0.8337 (mt-10) cc_final: 0.7892 (mt-10) REVERT: A 407 ARG cc_start: 0.8588 (mtt180) cc_final: 0.8162 (mtp85) REVERT: A 414 MET cc_start: 0.8759 (ppp) cc_final: 0.8528 (ppp) REVERT: A 416 GLN cc_start: 0.8208 (mm-40) cc_final: 0.7572 (mm-40) REVERT: A 417 GLN cc_start: 0.8665 (mt0) cc_final: 0.8215 (mp-120) REVERT: A 428 THR cc_start: 0.8832 (t) cc_final: 0.8540 (m) REVERT: A 450 SER cc_start: 0.8021 (p) cc_final: 0.7718 (t) REVERT: A 453 PHE cc_start: 0.8412 (t80) cc_final: 0.7990 (t80) REVERT: A 484 MET cc_start: 0.8684 (mtp) cc_final: 0.7456 (mtp) REVERT: A 485 LEU cc_start: 0.8405 (mp) cc_final: 0.7712 (mp) REVERT: A 488 PHE cc_start: 0.8302 (m-10) cc_final: 0.7653 (m-80) REVERT: A 495 ARG cc_start: 0.8581 (tpm170) cc_final: 0.8246 (tpm170) REVERT: A 533 TYR cc_start: 0.7906 (t80) cc_final: 0.7232 (t80) REVERT: A 548 MET cc_start: 0.7289 (ptt) cc_final: 0.6849 (ptt) REVERT: A 561 ARG cc_start: 0.8526 (ttt180) cc_final: 0.7932 (ttt180) REVERT: A 565 MET cc_start: 0.7177 (mtm) cc_final: 0.6848 (mtm) REVERT: A 580 MET cc_start: 0.8974 (tmm) cc_final: 0.8344 (tmm) REVERT: A 581 ILE cc_start: 0.8729 (mt) cc_final: 0.8358 (mm) REVERT: A 585 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7913 (mt-10) REVERT: A 587 HIS cc_start: 0.7717 (m-70) cc_final: 0.7018 (m-70) REVERT: A 608 MET cc_start: 0.8851 (mmm) cc_final: 0.8467 (mmm) REVERT: A 609 LEU cc_start: 0.8789 (mt) cc_final: 0.8411 (pp) REVERT: A 612 PHE cc_start: 0.8849 (m-10) cc_final: 0.8573 (m-80) REVERT: A 618 PHE cc_start: 0.8138 (p90) cc_final: 0.7760 (p90) REVERT: B 39 GLU cc_start: 0.5584 (mt-10) cc_final: 0.4911 (mp0) REVERT: B 87 PHE cc_start: 0.7692 (m-80) cc_final: 0.7131 (m-80) REVERT: B 97 ILE cc_start: 0.8823 (tt) cc_final: 0.7952 (tt) REVERT: B 101 CYS cc_start: 0.7042 (m) cc_final: 0.6801 (t) REVERT: B 160 TYR cc_start: 0.7678 (m-80) cc_final: 0.7335 (m-80) REVERT: B 171 MET cc_start: 0.8617 (ttp) cc_final: 0.8303 (ttp) REVERT: B 185 ASP cc_start: 0.8073 (m-30) cc_final: 0.7842 (m-30) REVERT: B 189 ASP cc_start: 0.8673 (t0) cc_final: 0.8463 (t0) REVERT: B 201 ARG cc_start: 0.8096 (mpt180) cc_final: 0.7739 (mpt180) REVERT: B 234 GLN cc_start: 0.8262 (mm110) cc_final: 0.7939 (tp-100) REVERT: B 250 LYS cc_start: 0.8975 (mttt) cc_final: 0.8635 (ttpp) REVERT: B 254 PHE cc_start: 0.8296 (m-80) cc_final: 0.8061 (m-10) REVERT: B 264 ASP cc_start: 0.8280 (m-30) cc_final: 0.7783 (m-30) REVERT: B 265 GLN cc_start: 0.8648 (mm-40) cc_final: 0.7915 (mm-40) REVERT: B 274 ILE cc_start: 0.8677 (mt) cc_final: 0.8326 (mp) REVERT: B 281 LYS cc_start: 0.8644 (mttt) cc_final: 0.8022 (mmtt) REVERT: B 284 ILE cc_start: 0.8922 (mp) cc_final: 0.8708 (mp) REVERT: B 285 LEU cc_start: 0.8884 (tp) cc_final: 0.8437 (tp) REVERT: B 286 CYS cc_start: 0.8857 (m) cc_final: 0.8583 (m) REVERT: B 308 ILE cc_start: 0.8832 (mt) cc_final: 0.8401 (mm) REVERT: B 320 GLN cc_start: 0.7939 (mp10) cc_final: 0.7606 (mp10) REVERT: B 321 LEU cc_start: 0.8860 (mt) cc_final: 0.8460 (mt) REVERT: B 322 LEU cc_start: 0.9197 (mt) cc_final: 0.8964 (mt) REVERT: B 374 CYS cc_start: 0.8736 (m) cc_final: 0.8461 (m) REVERT: B 381 MET cc_start: 0.8245 (tpp) cc_final: 0.7668 (tpp) REVERT: B 385 ASP cc_start: 0.8482 (m-30) cc_final: 0.7100 (m-30) REVERT: B 397 ARG cc_start: 0.7700 (mtp180) cc_final: 0.7318 (mtp180) REVERT: B 402 LYS cc_start: 0.8698 (tptm) cc_final: 0.8196 (tptp) REVERT: B 450 PHE cc_start: 0.8552 (m-80) cc_final: 0.8242 (m-80) REVERT: B 452 MET cc_start: 0.7555 (mpp) cc_final: 0.6977 (mpp) REVERT: B 467 HIS cc_start: 0.8168 (t70) cc_final: 0.7390 (t70) REVERT: B 471 MET cc_start: 0.6931 (tpp) cc_final: 0.6597 (tpp) REVERT: B 534 PHE cc_start: 0.7865 (m-80) cc_final: 0.7626 (m-80) REVERT: B 535 MET cc_start: 0.8215 (tmm) cc_final: 0.7700 (tmm) REVERT: B 536 LYS cc_start: 0.9128 (mttt) cc_final: 0.8537 (ptmt) REVERT: B 540 HIS cc_start: 0.8854 (m90) cc_final: 0.8554 (m-70) REVERT: B 550 THR cc_start: 0.8205 (m) cc_final: 0.7925 (p) REVERT: B 555 THR cc_start: 0.9151 (m) cc_final: 0.8919 (p) REVERT: B 559 GLU cc_start: 0.8517 (mt-10) cc_final: 0.8221 (mt-10) REVERT: B 561 TYR cc_start: 0.8347 (t80) cc_final: 0.7953 (t80) REVERT: B 563 ARG cc_start: 0.8909 (ptt90) cc_final: 0.8502 (ttp80) REVERT: B 585 LEU cc_start: 0.8682 (mt) cc_final: 0.8223 (mt) REVERT: B 586 GLU cc_start: 0.8553 (tp30) cc_final: 0.7675 (tp30) REVERT: B 610 GLU cc_start: 0.7653 (tt0) cc_final: 0.7205 (mt-10) REVERT: B 614 GLU cc_start: 0.8333 (mm-30) cc_final: 0.7755 (mm-30) REVERT: B 617 GLN cc_start: 0.8802 (mt0) cc_final: 0.8313 (mt0) REVERT: C 17 PHE cc_start: 0.6813 (t80) cc_final: 0.6507 (t80) REVERT: C 80 TYR cc_start: 0.7026 (m-80) cc_final: 0.6480 (m-80) REVERT: C 85 ILE cc_start: 0.8857 (mm) cc_final: 0.8405 (mm) REVERT: C 88 PHE cc_start: 0.7779 (m-80) cc_final: 0.7397 (m-80) REVERT: C 90 MET cc_start: 0.8553 (mtm) cc_final: 0.8316 (ptp) REVERT: C 124 ASN cc_start: 0.8277 (p0) cc_final: 0.8012 (p0) REVERT: C 130 ILE cc_start: 0.8219 (mt) cc_final: 0.7224 (tt) REVERT: C 139 MET cc_start: 0.7599 (ttp) cc_final: 0.7355 (ttp) REVERT: C 142 ARG cc_start: 0.8154 (ptp-170) cc_final: 0.7879 (ptp-170) REVERT: C 152 GLU cc_start: 0.7694 (mp0) cc_final: 0.6611 (tp30) REVERT: C 162 HIS cc_start: 0.7700 (t70) cc_final: 0.7142 (t-90) REVERT: C 186 HIS cc_start: 0.8405 (m-70) cc_final: 0.7641 (m-70) REVERT: C 188 MET cc_start: 0.7833 (tmm) cc_final: 0.7594 (tmm) REVERT: C 202 MET cc_start: 0.7660 (mmp) cc_final: 0.7413 (mmp) REVERT: C 223 LEU cc_start: 0.8510 (tp) cc_final: 0.8269 (tp) REVERT: C 245 TYR cc_start: 0.8405 (t80) cc_final: 0.8039 (t80) REVERT: C 246 ARG cc_start: 0.8458 (mmt180) cc_final: 0.7957 (mmt180) REVERT: C 297 VAL cc_start: 0.9586 (t) cc_final: 0.9163 (t) REVERT: C 299 LEU cc_start: 0.8942 (tp) cc_final: 0.8668 (tp) REVERT: C 301 LYS cc_start: 0.9087 (mttt) cc_final: 0.8562 (mttt) REVERT: C 302 GLU cc_start: 0.8400 (tp30) cc_final: 0.8026 (tm-30) REVERT: C 303 LEU cc_start: 0.8884 (mt) cc_final: 0.8526 (mt) REVERT: C 305 ARG cc_start: 0.8452 (mtm-85) cc_final: 0.8251 (ptt-90) REVERT: C 306 LYS cc_start: 0.8371 (mttt) cc_final: 0.8057 (mtpt) REVERT: C 310 TYR cc_start: 0.8326 (t80) cc_final: 0.7786 (t80) REVERT: C 311 GLU cc_start: 0.8953 (pm20) cc_final: 0.8742 (pm20) REVERT: C 326 ASP cc_start: 0.8582 (m-30) cc_final: 0.8326 (m-30) REVERT: C 328 LYS cc_start: 0.9032 (mttt) cc_final: 0.8025 (mttt) REVERT: C 329 LYS cc_start: 0.8746 (mttt) cc_final: 0.8308 (pttt) REVERT: C 372 GLN cc_start: 0.8704 (mm110) cc_final: 0.8250 (mm-40) REVERT: C 423 CYS cc_start: 0.7802 (m) cc_final: 0.7353 (m) REVERT: C 426 GLU cc_start: 0.7747 (mt-10) cc_final: 0.7515 (mt-10) REVERT: C 430 MET cc_start: 0.8133 (mmm) cc_final: 0.7735 (mmt) REVERT: C 438 LEU cc_start: 0.8964 (mt) cc_final: 0.8475 (mt) REVERT: C 442 MET cc_start: 0.8600 (mpp) cc_final: 0.8364 (mpp) REVERT: C 443 GLU cc_start: 0.8121 (mt-10) cc_final: 0.7874 (mt-10) REVERT: C 444 GLN cc_start: 0.8014 (mm-40) cc_final: 0.7280 (tp40) REVERT: C 446 THR cc_start: 0.7452 (m) cc_final: 0.6588 (m) REVERT: C 510 ASP cc_start: 0.8472 (m-30) cc_final: 0.8271 (m-30) REVERT: C 511 ARG cc_start: 0.8569 (ttt180) cc_final: 0.8307 (tmt-80) REVERT: C 516 HIS cc_start: 0.8641 (t70) cc_final: 0.8123 (t70) REVERT: C 521 TYR cc_start: 0.5930 (m-80) cc_final: 0.5281 (m-80) REVERT: C 535 MET cc_start: 0.8139 (ppp) cc_final: 0.7731 (tmm) REVERT: C 541 TYR cc_start: 0.8990 (t80) cc_final: 0.7981 (t80) REVERT: C 549 ILE cc_start: 0.8550 (mm) cc_final: 0.7931 (tp) REVERT: C 550 MET cc_start: 0.7857 (ttp) cc_final: 0.7361 (ttp) REVERT: C 563 GLU cc_start: 0.8364 (mt-10) cc_final: 0.8036 (mp0) REVERT: C 586 GLU cc_start: 0.8463 (mt-10) cc_final: 0.8142 (mt-10) REVERT: C 611 GLU cc_start: 0.7819 (tp30) cc_final: 0.6454 (tp30) REVERT: C 613 LYS cc_start: 0.8879 (pttm) cc_final: 0.8160 (pttp) REVERT: C 614 ARG cc_start: 0.8826 (ttp-110) cc_final: 0.8239 (ttp80) REVERT: C 616 HIS cc_start: 0.8855 (t70) cc_final: 0.8568 (t70) REVERT: C 617 ARG cc_start: 0.8784 (ttp-170) cc_final: 0.8132 (mtm180) REVERT: C 618 GLU cc_start: 0.8608 (mm-30) cc_final: 0.7998 (mm-30) REVERT: D 72 GLU cc_start: 0.7991 (tp30) cc_final: 0.7520 (tp30) REVERT: D 203 LEU cc_start: 0.7692 (mt) cc_final: 0.7323 (tp) REVERT: D 289 GLU cc_start: 0.8215 (mt-10) cc_final: 0.7866 (pm20) REVERT: D 290 GLU cc_start: 0.9033 (pt0) cc_final: 0.8144 (mp0) REVERT: D 291 GLU cc_start: 0.9063 (mt-10) cc_final: 0.8011 (mm-30) REVERT: D 293 PHE cc_start: 0.8817 (t80) cc_final: 0.8541 (t80) REVERT: D 294 ARG cc_start: 0.9254 (mtt180) cc_final: 0.8519 (mtt-85) REVERT: D 303 TYR cc_start: 0.8674 (t80) cc_final: 0.7955 (t80) REVERT: D 308 LYS cc_start: 0.8728 (mmtm) cc_final: 0.8381 (mmtm) REVERT: D 358 LYS cc_start: 0.8644 (pttm) cc_final: 0.8440 (ptpp) REVERT: D 363 LYS cc_start: 0.7994 (mttt) cc_final: 0.7587 (mmtm) REVERT: D 366 GLU cc_start: 0.7815 (tt0) cc_final: 0.6951 (tp30) REVERT: D 399 ILE cc_start: 0.7239 (mt) cc_final: 0.6563 (mt) REVERT: D 401 GLU cc_start: 0.7038 (mm-30) cc_final: 0.6381 (mm-30) REVERT: D 405 MET cc_start: 0.8557 (mtp) cc_final: 0.8073 (mtp) REVERT: D 429 ILE cc_start: 0.8864 (tt) cc_final: 0.8649 (pt) REVERT: D 430 HIS cc_start: 0.8571 (t70) cc_final: 0.8102 (t70) REVERT: D 433 MET cc_start: 0.9092 (mtp) cc_final: 0.8806 (mtp) REVERT: D 436 GLN cc_start: 0.8202 (mp10) cc_final: 0.7752 (mp10) REVERT: D 481 ILE cc_start: 0.8282 (tt) cc_final: 0.8007 (tt) REVERT: D 530 LEU cc_start: 0.8130 (mt) cc_final: 0.7819 (mt) REVERT: D 531 LYS cc_start: 0.8264 (mtpt) cc_final: 0.7932 (mttt) REVERT: D 533 PHE cc_start: 0.7278 (m-10) cc_final: 0.6938 (m-80) REVERT: D 551 GLU cc_start: 0.8839 (mt-10) cc_final: 0.8574 (mt-10) REVERT: D 552 LYS cc_start: 0.8606 (tptp) cc_final: 0.7536 (tmtt) REVERT: D 553 LEU cc_start: 0.8745 (mt) cc_final: 0.8507 (mt) REVERT: D 556 ARG cc_start: 0.8949 (mpt180) cc_final: 0.7828 (mmt-90) REVERT: D 605 GLU cc_start: 0.8704 (tp30) cc_final: 0.8052 (tp30) REVERT: D 609 GLU cc_start: 0.8436 (mt-10) cc_final: 0.8081 (mm-30) REVERT: D 642 MET cc_start: 0.8621 (tmm) cc_final: 0.8406 (tmm) REVERT: D 645 ARG cc_start: 0.8508 (mmm-85) cc_final: 0.8190 (ptm160) REVERT: D 654 PHE cc_start: 0.6567 (t80) cc_final: 0.6096 (t80) REVERT: D 665 ILE cc_start: 0.8651 (tp) cc_final: 0.8335 (pt) REVERT: D 672 GLN cc_start: 0.7852 (mp10) cc_final: 0.7626 (pm20) REVERT: D 696 MET cc_start: 0.6639 (ppp) cc_final: 0.6436 (ppp) REVERT: E 13 PHE cc_start: 0.8844 (m-80) cc_final: 0.8434 (m-80) REVERT: E 16 PHE cc_start: 0.8646 (t80) cc_final: 0.8199 (t80) REVERT: E 58 LEU cc_start: 0.8800 (tp) cc_final: 0.8563 (tp) REVERT: E 70 TYR cc_start: 0.8027 (t80) cc_final: 0.7721 (t80) REVERT: E 123 GLN cc_start: 0.8129 (tt0) cc_final: 0.7790 (tp-100) REVERT: E 126 ARG cc_start: 0.7906 (ttm170) cc_final: 0.7601 (ttm170) REVERT: E 128 HIS cc_start: 0.6443 (m90) cc_final: 0.6009 (m90) REVERT: E 133 GLU cc_start: 0.7263 (mm-30) cc_final: 0.6985 (mm-30) REVERT: E 145 GLN cc_start: 0.7830 (tt0) cc_final: 0.7521 (tt0) REVERT: E 154 GLN cc_start: 0.8373 (mp10) cc_final: 0.7727 (mp10) REVERT: E 156 LYS cc_start: 0.8751 (mttm) cc_final: 0.8089 (mttm) REVERT: E 192 GLN cc_start: 0.8610 (pt0) cc_final: 0.8211 (pp30) REVERT: E 198 LEU cc_start: 0.8635 (mt) cc_final: 0.8393 (mt) REVERT: E 207 LEU cc_start: 0.8320 (mt) cc_final: 0.8036 (mt) REVERT: E 278 ARG cc_start: 0.7219 (ptt180) cc_final: 0.6915 (ptp-170) REVERT: E 281 PHE cc_start: 0.7410 (p90) cc_final: 0.6879 (p90) REVERT: E 318 GLU cc_start: 0.8728 (mt-10) cc_final: 0.8333 (mt-10) REVERT: E 319 LYS cc_start: 0.9138 (mttt) cc_final: 0.8271 (mtmt) REVERT: E 321 PHE cc_start: 0.8502 (t80) cc_final: 0.8077 (t80) REVERT: E 322 GLU cc_start: 0.8762 (mm-30) cc_final: 0.8529 (mt-10) REVERT: E 323 MET cc_start: 0.8647 (mmm) cc_final: 0.8250 (mmm) REVERT: E 332 ASN cc_start: 0.8870 (m-40) cc_final: 0.8612 (m110) REVERT: E 334 CYS cc_start: 0.8845 (m) cc_final: 0.8547 (p) REVERT: E 348 LYS cc_start: 0.8908 (pttt) cc_final: 0.8694 (pttt) REVERT: E 352 LEU cc_start: 0.8840 (tp) cc_final: 0.8584 (tp) REVERT: E 356 PHE cc_start: 0.7885 (m-10) cc_final: 0.7566 (m-10) REVERT: E 376 CYS cc_start: 0.8704 (p) cc_final: 0.6598 (p) REVERT: E 377 ILE cc_start: 0.8691 (mp) cc_final: 0.8379 (tp) REVERT: E 393 GLU cc_start: 0.8582 (mm-30) cc_final: 0.7561 (mm-30) REVERT: E 401 TYR cc_start: 0.5815 (m-80) cc_final: 0.5088 (m-80) REVERT: E 432 LEU cc_start: 0.8355 (tp) cc_final: 0.8098 (tp) REVERT: E 433 MET cc_start: 0.7932 (mtp) cc_final: 0.7438 (mtp) REVERT: E 441 CYS cc_start: 0.7454 (m) cc_final: 0.4988 (m) REVERT: E 448 MET cc_start: 0.6942 (ptt) cc_final: 0.6675 (ptt) REVERT: E 453 GLN cc_start: 0.7649 (tm-30) cc_final: 0.6925 (tm-30) REVERT: E 456 ILE cc_start: 0.8730 (tt) cc_final: 0.8521 (tt) REVERT: E 460 MET cc_start: 0.8921 (mtp) cc_final: 0.8423 (ptt) REVERT: E 462 GLN cc_start: 0.8204 (mm-40) cc_final: 0.7850 (mm-40) REVERT: E 463 GLN cc_start: 0.8288 (mp10) cc_final: 0.7462 (mm-40) REVERT: E 473 LYS cc_start: 0.8670 (mttm) cc_final: 0.8152 (mmtm) REVERT: E 479 ARG cc_start: 0.7687 (mmt180) cc_final: 0.7253 (mmt-90) REVERT: E 510 MET cc_start: 0.8498 (ptm) cc_final: 0.7930 (ptm) REVERT: E 513 PHE cc_start: 0.7108 (m-80) cc_final: 0.5996 (m-80) REVERT: E 533 ARG cc_start: 0.8613 (ttp-170) cc_final: 0.8248 (mtm-85) REVERT: E 534 ARG cc_start: 0.8994 (ttt180) cc_final: 0.8273 (ttt180) REVERT: E 535 ILE cc_start: 0.8914 (mt) cc_final: 0.8530 (mt) REVERT: E 550 TYR cc_start: 0.6954 (p90) cc_final: 0.6318 (p90) REVERT: E 561 PHE cc_start: 0.8475 (m-80) cc_final: 0.7754 (m-80) REVERT: E 566 LYS cc_start: 0.7450 (mmtm) cc_final: 0.7182 (mttt) REVERT: E 568 LYS cc_start: 0.8639 (ptmt) cc_final: 0.8361 (ptmt) REVERT: E 576 PHE cc_start: 0.8527 (t80) cc_final: 0.7410 (t80) REVERT: E 577 ILE cc_start: 0.8723 (mt) cc_final: 0.8446 (mt) REVERT: E 579 GLU cc_start: 0.8655 (mt-10) cc_final: 0.8255 (mt-10) REVERT: E 603 GLN cc_start: 0.8522 (mp10) cc_final: 0.8272 (mp10) REVERT: E 605 GLU cc_start: 0.8919 (mt-10) cc_final: 0.8628 (mt-10) REVERT: E 616 ARG cc_start: 0.8595 (ttm-80) cc_final: 0.8285 (mtt180) REVERT: E 617 MET cc_start: 0.8584 (ttp) cc_final: 0.8340 (ttp) REVERT: E 624 GLN cc_start: 0.8349 (mt0) cc_final: 0.7222 (mt0) REVERT: E 627 HIS cc_start: 0.8168 (m90) cc_final: 0.6327 (m90) REVERT: E 629 LYS cc_start: 0.8713 (mttt) cc_final: 0.7784 (mttt) REVERT: E 632 PHE cc_start: 0.8323 (m-10) cc_final: 0.7382 (m-80) REVERT: F 39 ARG cc_start: 0.8946 (mpp-170) cc_final: 0.8712 (mpt180) REVERT: F 146 ARG cc_start: 0.8348 (ttm110) cc_final: 0.7718 (ttm110) REVERT: F 172 LYS cc_start: 0.7464 (mmpt) cc_final: 0.6839 (mmmt) REVERT: F 232 LYS cc_start: 0.6681 (tppt) cc_final: 0.6254 (tptt) REVERT: F 233 MET cc_start: 0.5784 (mmm) cc_final: 0.5537 (mmm) REVERT: F 236 HIS cc_start: 0.6525 (t70) cc_final: 0.6111 (t70) REVERT: F 297 HIS cc_start: 0.7269 (m-70) cc_final: 0.7017 (m-70) REVERT: F 298 ARG cc_start: 0.7755 (mmm160) cc_final: 0.7115 (mmm160) REVERT: F 300 VAL cc_start: 0.8271 (t) cc_final: 0.8066 (p) REVERT: F 330 GLU cc_start: 0.8400 (mt-10) cc_final: 0.7984 (mt-10) REVERT: F 343 HIS cc_start: 0.8333 (m90) cc_final: 0.7874 (m90) REVERT: F 347 LYS cc_start: 0.9259 (mtpp) cc_final: 0.8776 (ttpp) REVERT: F 348 LYS cc_start: 0.9009 (mttt) cc_final: 0.8431 (mttm) REVERT: F 389 TYR cc_start: 0.8938 (t80) cc_final: 0.7555 (t80) REVERT: F 426 GLU cc_start: 0.7095 (pm20) cc_final: 0.6868 (pm20) REVERT: F 439 CYS cc_start: 0.7834 (m) cc_final: 0.7344 (m) REVERT: F 441 ASP cc_start: 0.7606 (t0) cc_final: 0.7343 (t0) REVERT: F 443 PHE cc_start: 0.8239 (t80) cc_final: 0.7356 (t80) REVERT: F 445 LYS cc_start: 0.8431 (tppt) cc_final: 0.7823 (ttmm) REVERT: F 446 MET cc_start: 0.8249 (mtm) cc_final: 0.7564 (mtm) REVERT: F 452 THR cc_start: 0.8883 (m) cc_final: 0.8195 (p) REVERT: F 456 GLU cc_start: 0.8748 (mt-10) cc_final: 0.8283 (mt-10) REVERT: F 508 LEU cc_start: 0.9020 (mt) cc_final: 0.8519 (mt) REVERT: F 511 PHE cc_start: 0.8059 (m-10) cc_final: 0.7513 (m-80) REVERT: F 523 ARG cc_start: 0.8815 (mpp-170) cc_final: 0.8429 (mpp-170) REVERT: F 526 ASP cc_start: 0.8784 (m-30) cc_final: 0.8554 (m-30) REVERT: F 528 ARG cc_start: 0.8600 (tmt170) cc_final: 0.7977 (tmm160) REVERT: F 533 ILE cc_start: 0.9414 (tt) cc_final: 0.9090 (pt) REVERT: F 548 GLU cc_start: 0.8403 (pm20) cc_final: 0.8055 (pm20) REVERT: F 554 LEU cc_start: 0.8603 (mt) cc_final: 0.8300 (mt) REVERT: F 561 MET cc_start: 0.8577 (mtm) cc_final: 0.7994 (mtm) REVERT: F 562 CYS cc_start: 0.8815 (m) cc_final: 0.8549 (m) REVERT: F 577 ILE cc_start: 0.8644 (mt) cc_final: 0.8428 (mt) REVERT: F 583 GLU cc_start: 0.8752 (mt-10) cc_final: 0.7522 (mt-10) REVERT: F 584 MET cc_start: 0.8904 (ttp) cc_final: 0.8557 (ttp) REVERT: F 585 ARG cc_start: 0.8747 (tpt90) cc_final: 0.8198 (mmm160) REVERT: F 586 ARG cc_start: 0.8712 (ttp-170) cc_final: 0.7919 (ttp-170) REVERT: F 587 GLU cc_start: 0.8681 (mm-30) cc_final: 0.8230 (mm-30) REVERT: F 628 GLU cc_start: 0.8387 (tp30) cc_final: 0.7680 (tp30) REVERT: F 631 ARG cc_start: 0.8738 (tmm160) cc_final: 0.7834 (tmm-80) REVERT: F 632 LEU cc_start: 0.8894 (mt) cc_final: 0.8554 (tt) REVERT: F 635 MET cc_start: 0.7829 (mtt) cc_final: 0.7415 (mtt) outliers start: 2 outliers final: 1 residues processed: 937 average time/residue: 0.1863 time to fit residues: 261.0590 Evaluate side-chains 858 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 857 time to evaluate : 0.753 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 62 optimal weight: 0.0020 chunk 132 optimal weight: 9.9990 chunk 268 optimal weight: 8.9990 chunk 105 optimal weight: 9.9990 chunk 99 optimal weight: 2.9990 chunk 63 optimal weight: 0.0670 chunk 26 optimal weight: 0.8980 chunk 176 optimal weight: 0.0770 chunk 73 optimal weight: 6.9990 chunk 303 optimal weight: 0.5980 chunk 244 optimal weight: 2.9990 overall best weight: 0.3284 ------------------------------------------------------------------------------- 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 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 527 GLN ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 307 ASN B 439 GLN C 121 ASN ** C 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 616 GLN E 10 GLN E 21 GLN E 131 HIS E 457 HIS ** F 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 532 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4422 r_free = 0.4422 target = 0.169517 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.4006 r_free = 0.4006 target = 0.133812 restraints weight = 60398.735| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.4068 r_free = 0.4068 target = 0.138899 restraints weight = 39824.086| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.4116 r_free = 0.4116 target = 0.142867 restraints weight = 28930.023| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.4150 r_free = 0.4150 target = 0.145828 restraints weight = 22231.673| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.4175 r_free = 0.4175 target = 0.147949 restraints weight = 17860.874| |-----------------------------------------------------------------------------| r_work (final): 0.4152 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6601 moved from start: 0.7714 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 26232 Z= 0.140 Angle : 0.752 17.363 35349 Z= 0.388 Chirality : 0.047 0.334 4035 Planarity : 0.006 0.073 4565 Dihedral : 6.161 46.097 3563 Min Nonbonded Distance : 2.397 Molprobity Statistics. All-atom Clashscore : 16.29 Ramachandran Plot: Outliers : 0.38 % Allowed : 9.98 % Favored : 89.64 % Rotamer: Outliers : 0.11 % Allowed : 0.32 % Favored : 99.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.32 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.09 (0.15), residues: 3175 helix: -0.06 (0.15), residues: 1205 sheet: -2.22 (0.23), residues: 430 loop : -2.24 (0.16), residues: 1540 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARG B 386 TYR 0.024 0.001 TYR F 178 PHE 0.054 0.002 PHE E 388 TRP 0.073 0.004 TRP A 379 HIS 0.009 0.001 HIS F 532 Details of bonding type rmsd covalent geometry : bond 0.00307 (26229) covalent geometry : angle 0.75202 (35345) SS BOND : bond 0.00835 ( 2) SS BOND : angle 1.15570 ( 4) hydrogen bonds : bond 0.03887 ( 916) hydrogen bonds : angle 5.63031 ( 2562) Misc. bond : bond 0.00488 ( 1) ********************** 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 922 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 919 time to evaluate : 0.836 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: A 4 GLU cc_start: 0.8941 (mp0) cc_final: 0.8596 (pm20) REVERT: A 8 ARG cc_start: 0.9123 (mtp180) cc_final: 0.8418 (ttm110) REVERT: A 187 ARG cc_start: 0.7934 (ttt180) cc_final: 0.7309 (mmm-85) REVERT: A 190 GLU cc_start: 0.7336 (pm20) cc_final: 0.6677 (pm20) REVERT: A 223 GLU cc_start: 0.7446 (pm20) cc_final: 0.6664 (pm20) REVERT: A 228 TYR cc_start: 0.7884 (m-10) cc_final: 0.7355 (m-10) REVERT: A 252 ASN cc_start: 0.7755 (m110) cc_final: 0.6625 (t0) REVERT: A 253 HIS cc_start: 0.6503 (t-90) cc_final: 0.6222 (t-90) REVERT: A 303 ARG cc_start: 0.8361 (ttm-80) cc_final: 0.7974 (mtm-85) REVERT: A 305 LEU cc_start: 0.8939 (mt) cc_final: 0.8736 (mt) REVERT: A 347 GLU cc_start: 0.8464 (pt0) cc_final: 0.7006 (pt0) REVERT: A 348 LYS cc_start: 0.9030 (mttm) cc_final: 0.8327 (mmtm) REVERT: A 369 TYR cc_start: 0.7638 (p90) cc_final: 0.7147 (p90) REVERT: A 379 TRP cc_start: 0.7818 (m100) cc_final: 0.7591 (m100) REVERT: A 382 GLU cc_start: 0.7718 (mp0) cc_final: 0.7141 (mp0) REVERT: A 390 ASP cc_start: 0.8256 (t0) cc_final: 0.7611 (t0) REVERT: A 398 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7914 (mt-10) REVERT: A 414 MET cc_start: 0.8746 (ppp) cc_final: 0.8501 (ppp) REVERT: A 417 GLN cc_start: 0.8705 (mt0) cc_final: 0.8131 (mp-120) REVERT: A 428 THR cc_start: 0.8775 (t) cc_final: 0.8478 (m) REVERT: A 450 SER cc_start: 0.7973 (p) cc_final: 0.7674 (t) REVERT: A 483 GLU cc_start: 0.8940 (tt0) cc_final: 0.8582 (tt0) REVERT: A 484 MET cc_start: 0.8651 (mtp) cc_final: 0.7482 (mtp) REVERT: A 485 LEU cc_start: 0.8420 (mp) cc_final: 0.7756 (mp) REVERT: A 488 PHE cc_start: 0.8331 (m-10) cc_final: 0.7735 (m-80) REVERT: A 493 HIS cc_start: 0.8675 (m90) cc_final: 0.8445 (m90) REVERT: A 494 VAL cc_start: 0.8242 (t) cc_final: 0.7852 (t) REVERT: A 497 HIS cc_start: 0.7292 (m170) cc_final: 0.6993 (m170) REVERT: A 498 PRO cc_start: 0.8294 (Cg_exo) cc_final: 0.8023 (Cg_endo) REVERT: A 533 TYR cc_start: 0.7813 (t80) cc_final: 0.7075 (t80) REVERT: A 548 MET cc_start: 0.7227 (ptt) cc_final: 0.6798 (ptt) REVERT: A 556 MET cc_start: 0.8696 (mtm) cc_final: 0.8195 (mtm) REVERT: A 561 ARG cc_start: 0.8545 (ttt180) cc_final: 0.7940 (ttt180) REVERT: A 565 MET cc_start: 0.7041 (mtm) cc_final: 0.6767 (mtm) REVERT: A 580 MET cc_start: 0.8952 (tmm) cc_final: 0.8339 (tmm) REVERT: A 581 ILE cc_start: 0.8665 (mt) cc_final: 0.8324 (mm) REVERT: A 585 GLU cc_start: 0.8234 (mt-10) cc_final: 0.7986 (mt-10) REVERT: A 587 HIS cc_start: 0.7736 (m-70) cc_final: 0.7028 (m-70) REVERT: A 598 GLU cc_start: 0.8456 (mm-30) cc_final: 0.8233 (mm-30) REVERT: A 608 MET cc_start: 0.8888 (mmm) cc_final: 0.8536 (mmm) REVERT: A 612 PHE cc_start: 0.8812 (m-10) cc_final: 0.8525 (m-80) REVERT: A 618 PHE cc_start: 0.8067 (p90) cc_final: 0.7796 (p90) REVERT: B 39 GLU cc_start: 0.5461 (mt-10) cc_final: 0.5250 (mt-10) REVERT: B 87 PHE cc_start: 0.7659 (m-80) cc_final: 0.6973 (m-80) REVERT: B 97 ILE cc_start: 0.8588 (tt) cc_final: 0.7867 (tt) REVERT: B 100 LYS cc_start: 0.7650 (mmtt) cc_final: 0.6950 (mmtt) REVERT: B 171 MET cc_start: 0.8642 (ttp) cc_final: 0.8284 (ttp) REVERT: B 185 ASP cc_start: 0.8045 (m-30) cc_final: 0.7799 (m-30) REVERT: B 187 ILE cc_start: 0.8636 (mm) cc_final: 0.8125 (tp) REVERT: B 189 ASP cc_start: 0.8623 (t0) cc_final: 0.8416 (t0) REVERT: B 201 ARG cc_start: 0.7901 (mpt180) cc_final: 0.7578 (mpt180) REVERT: B 228 ILE cc_start: 0.8865 (tp) cc_final: 0.8595 (mp) REVERT: B 250 LYS cc_start: 0.8979 (mttt) cc_final: 0.8610 (ttpp) REVERT: B 254 PHE cc_start: 0.8228 (m-80) cc_final: 0.7994 (m-10) REVERT: B 264 ASP cc_start: 0.8325 (m-30) cc_final: 0.7833 (m-30) REVERT: B 265 GLN cc_start: 0.8668 (mm-40) cc_final: 0.7967 (mm-40) REVERT: B 274 ILE cc_start: 0.8641 (mt) cc_final: 0.8341 (mp) REVERT: B 281 LYS cc_start: 0.8593 (mttt) cc_final: 0.8063 (mmtt) REVERT: B 285 LEU cc_start: 0.8858 (tp) cc_final: 0.8402 (tp) REVERT: B 286 CYS cc_start: 0.8845 (m) cc_final: 0.8538 (m) REVERT: B 308 ILE cc_start: 0.8745 (mt) cc_final: 0.8348 (mm) REVERT: B 322 LEU cc_start: 0.9203 (mt) cc_final: 0.8980 (mt) REVERT: B 374 CYS cc_start: 0.8682 (m) cc_final: 0.8385 (m) REVERT: B 376 ASP cc_start: 0.7278 (t0) cc_final: 0.7044 (t0) REVERT: B 381 MET cc_start: 0.8230 (tpp) cc_final: 0.7759 (tpp) REVERT: B 385 ASP cc_start: 0.8484 (m-30) cc_final: 0.7076 (m-30) REVERT: B 389 ILE cc_start: 0.8918 (tp) cc_final: 0.8707 (tp) REVERT: B 397 ARG cc_start: 0.7636 (mtp180) cc_final: 0.7322 (mtp180) REVERT: B 402 LYS cc_start: 0.8709 (tptm) cc_final: 0.8210 (tptp) REVERT: B 420 ASN cc_start: 0.8304 (p0) cc_final: 0.8070 (p0) REVERT: B 450 PHE cc_start: 0.8509 (m-80) cc_final: 0.8235 (m-80) REVERT: B 452 MET cc_start: 0.7610 (mpp) cc_final: 0.6955 (mpp) REVERT: B 467 HIS cc_start: 0.8152 (t70) cc_final: 0.7380 (t70) REVERT: B 471 MET cc_start: 0.6959 (tpp) cc_final: 0.6626 (tpp) REVERT: B 534 PHE cc_start: 0.7875 (m-80) cc_final: 0.7629 (m-80) REVERT: B 535 MET cc_start: 0.8133 (tmm) cc_final: 0.7668 (tmm) REVERT: B 536 LYS cc_start: 0.9085 (mttt) cc_final: 0.8513 (ptmt) REVERT: B 540 HIS cc_start: 0.8757 (m90) cc_final: 0.8494 (m-70) REVERT: B 555 THR cc_start: 0.9158 (m) cc_final: 0.8919 (p) REVERT: B 559 GLU cc_start: 0.8431 (mt-10) cc_final: 0.8100 (mt-10) REVERT: B 561 TYR cc_start: 0.8347 (t80) cc_final: 0.8004 (t80) REVERT: B 563 ARG cc_start: 0.8890 (ptt90) cc_final: 0.8486 (ttp80) REVERT: B 585 LEU cc_start: 0.8665 (mt) cc_final: 0.8186 (mt) REVERT: B 586 GLU cc_start: 0.8548 (tp30) cc_final: 0.7715 (tp30) REVERT: B 593 THR cc_start: 0.8272 (m) cc_final: 0.8033 (m) REVERT: B 597 LYS cc_start: 0.8152 (mttm) cc_final: 0.7656 (mttm) REVERT: B 610 GLU cc_start: 0.7689 (tt0) cc_final: 0.7395 (mt-10) REVERT: B 611 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7651 (mm-30) REVERT: B 614 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7641 (mm-30) REVERT: B 617 GLN cc_start: 0.8723 (mt0) cc_final: 0.8254 (mt0) REVERT: C 17 PHE cc_start: 0.6687 (t80) cc_final: 0.6430 (t80) REVERT: C 80 TYR cc_start: 0.7076 (m-80) cc_final: 0.6540 (m-80) REVERT: C 85 ILE cc_start: 0.8844 (mm) cc_final: 0.8315 (mm) REVERT: C 88 PHE cc_start: 0.7774 (m-80) cc_final: 0.7346 (m-80) REVERT: C 90 MET cc_start: 0.8548 (mtm) cc_final: 0.8323 (ptp) REVERT: C 122 MET cc_start: 0.7269 (ppp) cc_final: 0.7061 (ppp) REVERT: C 124 ASN cc_start: 0.8236 (p0) cc_final: 0.7990 (p0) REVERT: C 130 ILE cc_start: 0.8241 (mt) cc_final: 0.7251 (tt) REVERT: C 139 MET cc_start: 0.7489 (ttp) cc_final: 0.7130 (ttp) REVERT: C 142 ARG cc_start: 0.8095 (ptp-170) cc_final: 0.7800 (ptp-170) REVERT: C 152 GLU cc_start: 0.7874 (mp0) cc_final: 0.6815 (tp30) REVERT: C 162 HIS cc_start: 0.7711 (t70) cc_final: 0.7102 (t-90) REVERT: C 188 MET cc_start: 0.7965 (tmm) cc_final: 0.7698 (tmm) REVERT: C 202 MET cc_start: 0.7547 (mmp) cc_final: 0.7322 (mmp) REVERT: C 223 LEU cc_start: 0.8503 (tp) cc_final: 0.8237 (tp) REVERT: C 245 TYR cc_start: 0.8433 (t80) cc_final: 0.8064 (t80) REVERT: C 246 ARG cc_start: 0.8461 (mmt180) cc_final: 0.7968 (mmt180) REVERT: C 297 VAL cc_start: 0.9584 (t) cc_final: 0.9153 (t) REVERT: C 299 LEU cc_start: 0.8968 (tp) cc_final: 0.8695 (tp) REVERT: C 301 LYS cc_start: 0.9054 (mttt) cc_final: 0.8494 (mttt) REVERT: C 302 GLU cc_start: 0.8435 (tp30) cc_final: 0.8169 (tm-30) REVERT: C 303 LEU cc_start: 0.8846 (mt) cc_final: 0.8521 (mt) REVERT: C 310 TYR cc_start: 0.8263 (t80) cc_final: 0.7704 (t80) REVERT: C 311 GLU cc_start: 0.8890 (pm20) cc_final: 0.8655 (pm20) REVERT: C 324 HIS cc_start: 0.7837 (m-70) cc_final: 0.7369 (m-70) REVERT: C 326 ASP cc_start: 0.8620 (m-30) cc_final: 0.8347 (m-30) REVERT: C 328 LYS cc_start: 0.9156 (mttt) cc_final: 0.8205 (mttt) REVERT: C 329 LYS cc_start: 0.8697 (mttt) cc_final: 0.8311 (pttt) REVERT: C 372 GLN cc_start: 0.8741 (mm110) cc_final: 0.8251 (mm-40) REVERT: C 423 CYS cc_start: 0.7860 (m) cc_final: 0.7383 (m) REVERT: C 443 GLU cc_start: 0.8186 (mt-10) cc_final: 0.7946 (mt-10) REVERT: C 511 ARG cc_start: 0.8568 (ttt180) cc_final: 0.8261 (tmt-80) REVERT: C 516 HIS cc_start: 0.8597 (t70) cc_final: 0.7949 (t70) REVERT: C 521 TYR cc_start: 0.5818 (m-80) cc_final: 0.5180 (m-80) REVERT: C 535 MET cc_start: 0.8105 (ppp) cc_final: 0.7697 (tmm) REVERT: C 541 TYR cc_start: 0.8977 (t80) cc_final: 0.8055 (t80) REVERT: C 549 ILE cc_start: 0.8378 (mm) cc_final: 0.7528 (tp) REVERT: C 550 MET cc_start: 0.7752 (ttp) cc_final: 0.7109 (ttp) REVERT: C 552 ARG cc_start: 0.7674 (mmp80) cc_final: 0.5986 (mmp80) REVERT: C 586 GLU cc_start: 0.8490 (mt-10) cc_final: 0.8116 (mt-10) REVERT: C 602 ASN cc_start: 0.6723 (m-40) cc_final: 0.6359 (t0) REVERT: C 610 GLU cc_start: 0.8066 (mt-10) cc_final: 0.7819 (mm-30) REVERT: C 611 GLU cc_start: 0.8015 (tp30) cc_final: 0.6852 (tp30) REVERT: C 613 LYS cc_start: 0.8931 (pttm) cc_final: 0.8399 (pttp) REVERT: C 614 ARG cc_start: 0.8753 (ttp-110) cc_final: 0.8065 (ttp80) REVERT: C 616 HIS cc_start: 0.8818 (t70) cc_final: 0.8320 (t70) REVERT: C 617 ARG cc_start: 0.8812 (ttp-170) cc_final: 0.8180 (ptp-170) REVERT: C 618 GLU cc_start: 0.8617 (mm-30) cc_final: 0.7909 (mm-30) REVERT: D 72 GLU cc_start: 0.7774 (tp30) cc_final: 0.7474 (tp30) REVERT: D 203 LEU cc_start: 0.7649 (mt) cc_final: 0.7244 (tp) REVERT: D 289 GLU cc_start: 0.8081 (mt-10) cc_final: 0.7759 (pm20) REVERT: D 290 GLU cc_start: 0.9090 (pt0) cc_final: 0.8153 (mp0) REVERT: D 291 GLU cc_start: 0.9077 (mt-10) cc_final: 0.8034 (mm-30) REVERT: D 294 ARG cc_start: 0.9233 (mtt180) cc_final: 0.8382 (mtt-85) REVERT: D 303 TYR cc_start: 0.8667 (t80) cc_final: 0.8094 (t80) REVERT: D 308 LYS cc_start: 0.8689 (mmtm) cc_final: 0.8334 (mmtm) REVERT: D 358 LYS cc_start: 0.8618 (pttm) cc_final: 0.8405 (ptpp) REVERT: D 363 LYS cc_start: 0.7925 (mttt) cc_final: 0.7475 (mmtm) REVERT: D 366 GLU cc_start: 0.7793 (tt0) cc_final: 0.6947 (tp30) REVERT: D 401 GLU cc_start: 0.7011 (mm-30) cc_final: 0.6520 (mm-30) REVERT: D 405 MET cc_start: 0.8593 (mtp) cc_final: 0.8112 (mtp) REVERT: D 417 GLU cc_start: 0.8390 (tp30) cc_final: 0.7835 (mm-30) REVERT: D 423 GLU cc_start: 0.8486 (mm-30) cc_final: 0.8236 (mm-30) REVERT: D 430 HIS cc_start: 0.8509 (t70) cc_final: 0.8200 (t70) REVERT: D 433 MET cc_start: 0.9094 (mtp) cc_final: 0.8614 (mtp) REVERT: D 436 GLN cc_start: 0.8159 (mp10) cc_final: 0.7707 (mp10) REVERT: D 481 ILE cc_start: 0.8151 (tt) cc_final: 0.7779 (tt) REVERT: D 530 LEU cc_start: 0.8118 (mt) cc_final: 0.7811 (mt) REVERT: D 531 LYS cc_start: 0.8278 (mtpt) cc_final: 0.7928 (mttt) REVERT: D 533 PHE cc_start: 0.7279 (m-10) cc_final: 0.6916 (m-80) REVERT: D 540 LYS cc_start: 0.9124 (tttm) cc_final: 0.8841 (ptpp) REVERT: D 551 GLU cc_start: 0.8831 (mt-10) cc_final: 0.8482 (mt-10) REVERT: D 556 ARG cc_start: 0.9031 (mpt180) cc_final: 0.8332 (mmp80) REVERT: D 645 ARG cc_start: 0.8495 (mmm-85) cc_final: 0.8192 (ptm160) REVERT: D 654 PHE cc_start: 0.6456 (t80) cc_final: 0.5992 (t80) REVERT: D 672 GLN cc_start: 0.7778 (mp10) cc_final: 0.7573 (pm20) REVERT: D 696 MET cc_start: 0.6627 (ppp) cc_final: 0.6416 (ppp) REVERT: E 13 PHE cc_start: 0.8820 (m-80) cc_final: 0.8394 (m-80) REVERT: E 16 PHE cc_start: 0.8643 (t80) cc_final: 0.8269 (t80) REVERT: E 70 TYR cc_start: 0.7991 (t80) cc_final: 0.7685 (t80) REVERT: E 72 TYR cc_start: 0.8291 (m-80) cc_final: 0.7446 (m-80) REVERT: E 123 GLN cc_start: 0.8099 (tt0) cc_final: 0.7631 (tp40) REVERT: E 126 ARG cc_start: 0.7800 (ttm170) cc_final: 0.7590 (mtp85) REVERT: E 128 HIS cc_start: 0.6456 (m90) cc_final: 0.6016 (m90) REVERT: E 133 GLU cc_start: 0.7284 (mm-30) cc_final: 0.6992 (mm-30) REVERT: E 145 GLN cc_start: 0.7772 (tt0) cc_final: 0.7471 (tt0) REVERT: E 156 LYS cc_start: 0.8701 (mttm) cc_final: 0.8035 (tmtt) REVERT: E 192 GLN cc_start: 0.8609 (pt0) cc_final: 0.8152 (pp30) REVERT: E 198 LEU cc_start: 0.8645 (mt) cc_final: 0.8370 (mt) REVERT: E 318 GLU cc_start: 0.8726 (mt-10) cc_final: 0.8068 (mm-30) REVERT: E 321 PHE cc_start: 0.8395 (t80) cc_final: 0.7953 (t80) REVERT: E 322 GLU cc_start: 0.8728 (mm-30) cc_final: 0.8488 (mt-10) REVERT: E 323 MET cc_start: 0.8607 (mmm) cc_final: 0.8228 (mmm) REVERT: E 332 ASN cc_start: 0.8864 (m-40) cc_final: 0.8624 (m110) REVERT: E 334 CYS cc_start: 0.8849 (m) cc_final: 0.8597 (p) REVERT: E 348 LYS cc_start: 0.8902 (pttt) cc_final: 0.8597 (mtmm) REVERT: E 352 LEU cc_start: 0.8777 (tp) cc_final: 0.8475 (tp) REVERT: E 356 PHE cc_start: 0.7811 (m-10) cc_final: 0.7489 (m-10) REVERT: E 376 CYS cc_start: 0.8689 (p) cc_final: 0.8251 (p) REVERT: E 377 ILE cc_start: 0.8703 (mp) cc_final: 0.8416 (tp) REVERT: E 395 PHE cc_start: 0.8029 (m-80) cc_final: 0.7422 (m-80) REVERT: E 432 LEU cc_start: 0.8329 (tp) cc_final: 0.8059 (tp) REVERT: E 433 MET cc_start: 0.7755 (mtp) cc_final: 0.7308 (mtp) REVERT: E 441 CYS cc_start: 0.7203 (m) cc_final: 0.6888 (p) REVERT: E 448 MET cc_start: 0.6841 (ptt) cc_final: 0.6612 (ptt) REVERT: E 453 GLN cc_start: 0.7491 (tm-30) cc_final: 0.6743 (tm-30) REVERT: E 456 ILE cc_start: 0.8731 (tt) cc_final: 0.8296 (tt) REVERT: E 460 MET cc_start: 0.8900 (mtp) cc_final: 0.8363 (mtp) REVERT: E 462 GLN cc_start: 0.8165 (mm-40) cc_final: 0.7802 (mm-40) REVERT: E 463 GLN cc_start: 0.8288 (mp10) cc_final: 0.7531 (mm-40) REVERT: E 473 LYS cc_start: 0.8617 (mttm) cc_final: 0.8143 (mmtm) REVERT: E 479 ARG cc_start: 0.7688 (mmt180) cc_final: 0.7209 (mmt-90) REVERT: E 510 MET cc_start: 0.8489 (ptm) cc_final: 0.7847 (ptm) REVERT: E 533 ARG cc_start: 0.8603 (ttp-170) cc_final: 0.8253 (ptp-110) REVERT: E 534 ARG cc_start: 0.8957 (ttt180) cc_final: 0.8377 (ttt180) REVERT: E 535 ILE cc_start: 0.8871 (mt) cc_final: 0.8477 (mm) REVERT: E 539 HIS cc_start: 0.8367 (m170) cc_final: 0.8118 (m170) REVERT: E 550 TYR cc_start: 0.7024 (p90) cc_final: 0.6389 (p90) REVERT: E 553 ASP cc_start: 0.8705 (p0) cc_final: 0.8443 (p0) REVERT: E 557 ARG cc_start: 0.8723 (ptp-170) cc_final: 0.7953 (ptt-90) REVERT: E 561 PHE cc_start: 0.8429 (m-80) cc_final: 0.7767 (m-80) REVERT: E 566 LYS cc_start: 0.7466 (mmtm) cc_final: 0.7257 (mttt) REVERT: E 568 LYS cc_start: 0.8671 (ptmt) cc_final: 0.8444 (ptmt) REVERT: E 576 PHE cc_start: 0.8522 (t80) cc_final: 0.7459 (t80) REVERT: E 577 ILE cc_start: 0.8741 (mt) cc_final: 0.8472 (mt) REVERT: E 579 GLU cc_start: 0.8581 (mt-10) cc_final: 0.8219 (mt-10) REVERT: E 585 ARG cc_start: 0.8746 (mmm160) cc_final: 0.7983 (mmm-85) REVERT: E 599 ILE cc_start: 0.8607 (mp) cc_final: 0.7654 (tp) REVERT: E 603 GLN cc_start: 0.8528 (mp10) cc_final: 0.8256 (mp10) REVERT: E 605 GLU cc_start: 0.8872 (mt-10) cc_final: 0.8567 (mt-10) REVERT: E 614 MET cc_start: 0.8605 (mtt) cc_final: 0.8322 (mtt) REVERT: E 616 ARG cc_start: 0.8606 (ttm-80) cc_final: 0.8300 (mtt180) REVERT: E 617 MET cc_start: 0.8583 (ttp) cc_final: 0.8265 (ttp) REVERT: E 624 GLN cc_start: 0.8359 (mt0) cc_final: 0.7178 (mt0) REVERT: E 627 HIS cc_start: 0.8156 (m90) cc_final: 0.6358 (m90) REVERT: E 629 LYS cc_start: 0.8742 (mttt) cc_final: 0.7812 (mttt) REVERT: E 632 PHE cc_start: 0.8353 (m-10) cc_final: 0.7422 (m-80) REVERT: F 12 PHE cc_start: 0.7783 (t80) cc_final: 0.7506 (t80) REVERT: F 17 TYR cc_start: 0.7906 (m-80) cc_final: 0.7705 (m-80) REVERT: F 39 ARG cc_start: 0.8936 (mpp-170) cc_final: 0.8733 (mpt180) REVERT: F 78 GLN cc_start: 0.8520 (mt0) cc_final: 0.8233 (mm-40) REVERT: F 146 ARG cc_start: 0.8319 (ttm110) cc_final: 0.7723 (ttm110) REVERT: F 172 LYS cc_start: 0.7278 (mmpt) cc_final: 0.7040 (mmmt) REVERT: F 232 LYS cc_start: 0.6595 (tppt) cc_final: 0.6303 (tptt) REVERT: F 233 MET cc_start: 0.5655 (mmm) cc_final: 0.5324 (mmm) REVERT: F 236 HIS cc_start: 0.6654 (t70) cc_final: 0.6243 (t70) REVERT: F 267 VAL cc_start: 0.7053 (m) cc_final: 0.6772 (p) REVERT: F 297 HIS cc_start: 0.7206 (m-70) cc_final: 0.6995 (m-70) REVERT: F 298 ARG cc_start: 0.7750 (mmm160) cc_final: 0.7174 (mmm160) REVERT: F 302 MET cc_start: 0.7156 (mmp) cc_final: 0.6939 (mmm) REVERT: F 330 GLU cc_start: 0.8412 (mt-10) cc_final: 0.7969 (mt-10) REVERT: F 339 GLU cc_start: 0.8056 (pm20) cc_final: 0.7838 (pm20) REVERT: F 343 HIS cc_start: 0.8339 (m90) cc_final: 0.7755 (m90) REVERT: F 347 LYS cc_start: 0.9279 (mtpp) cc_final: 0.8909 (ttpp) REVERT: F 348 LYS cc_start: 0.9025 (mttt) cc_final: 0.8485 (mttt) REVERT: F 389 TYR cc_start: 0.8958 (t80) cc_final: 0.8699 (t80) REVERT: F 392 ARG cc_start: 0.8740 (ptt90) cc_final: 0.8073 (ptp90) REVERT: F 439 CYS cc_start: 0.7816 (m) cc_final: 0.7320 (m) REVERT: F 441 ASP cc_start: 0.7538 (t0) cc_final: 0.7221 (t0) REVERT: F 443 PHE cc_start: 0.8347 (t80) cc_final: 0.7483 (t80) REVERT: F 446 MET cc_start: 0.8147 (mtm) cc_final: 0.7635 (mtm) REVERT: F 456 GLU cc_start: 0.8619 (mt-10) cc_final: 0.8203 (mt-10) REVERT: F 458 MET cc_start: 0.8642 (ptp) cc_final: 0.7843 (ptp) REVERT: F 508 LEU cc_start: 0.9008 (mt) cc_final: 0.8482 (mt) REVERT: F 511 PHE cc_start: 0.8103 (m-10) cc_final: 0.7540 (m-80) REVERT: F 523 ARG cc_start: 0.8779 (mpp-170) cc_final: 0.8428 (mpp-170) REVERT: F 526 ASP cc_start: 0.8779 (m-30) cc_final: 0.8547 (m-30) REVERT: F 528 ARG cc_start: 0.8565 (tmt170) cc_final: 0.7892 (tmm160) REVERT: F 548 GLU cc_start: 0.8356 (pm20) cc_final: 0.8042 (pm20) REVERT: F 551 ASP cc_start: 0.8240 (t0) cc_final: 0.8005 (t0) REVERT: F 554 LEU cc_start: 0.8569 (mt) cc_final: 0.8285 (mt) REVERT: F 556 ARG cc_start: 0.8536 (mpt-90) cc_final: 0.8286 (mtt90) REVERT: F 561 MET cc_start: 0.8532 (mtm) cc_final: 0.7937 (mtm) REVERT: F 562 CYS cc_start: 0.8829 (m) cc_final: 0.8562 (m) REVERT: F 577 ILE cc_start: 0.8674 (mt) cc_final: 0.8452 (mt) REVERT: F 583 GLU cc_start: 0.8750 (mt-10) cc_final: 0.7544 (mt-10) REVERT: F 584 MET cc_start: 0.8870 (ttp) cc_final: 0.8588 (ttp) REVERT: F 586 ARG cc_start: 0.8691 (ttp-170) cc_final: 0.7933 (ttp-170) REVERT: F 587 GLU cc_start: 0.8679 (mm-30) cc_final: 0.8232 (mm-30) REVERT: F 607 ARG cc_start: 0.8708 (mtm180) cc_final: 0.7651 (mtp85) REVERT: F 628 GLU cc_start: 0.8395 (tp30) cc_final: 0.7725 (tp30) REVERT: F 631 ARG cc_start: 0.8717 (tmm160) cc_final: 0.7819 (tmm-80) REVERT: F 632 LEU cc_start: 0.8845 (mt) cc_final: 0.8470 (tt) REVERT: F 635 MET cc_start: 0.7655 (mtt) cc_final: 0.7193 (mtt) outliers start: 3 outliers final: 1 residues processed: 919 average time/residue: 0.1807 time to fit residues: 249.1819 Evaluate side-chains 865 residues out of total 2840 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 864 time to evaluate : 0.886 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 63 optimal weight: 0.0170 chunk 288 optimal weight: 0.0980 chunk 93 optimal weight: 9.9990 chunk 272 optimal weight: 10.0000 chunk 127 optimal weight: 6.9990 chunk 72 optimal weight: 4.9990 chunk 235 optimal weight: 0.0050 chunk 3 optimal weight: 6.9990 chunk 8 optimal weight: 0.6980 chunk 110 optimal weight: 4.9990 chunk 269 optimal weight: 0.0050 overall best weight: 0.1646 ------------------------------------------------------------------------------- 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 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 527 GLN ** A 587 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 307 ASN B 439 GLN C 121 ASN ** C 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 10 GLN E 21 GLN E 123 GLN E 457 HIS ** F 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 532 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4426 r_free = 0.4426 target = 0.169749 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4009 r_free = 0.4009 target = 0.133698 restraints weight = 61256.803| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.138724 restraints weight = 40451.668| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.4118 r_free = 0.4118 target = 0.142667 restraints weight = 29471.532| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.4151 r_free = 0.4151 target = 0.145576 restraints weight = 22640.696| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.4175 r_free = 0.4175 target = 0.147678 restraints weight = 18332.867| |-----------------------------------------------------------------------------| r_work (final): 0.4164 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6588 moved from start: 0.8006 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 26232 Z= 0.138 Angle : 0.738 9.199 35349 Z= 0.383 Chirality : 0.046 0.321 4035 Planarity : 0.006 0.092 4565 Dihedral : 6.002 43.500 3563 Min Nonbonded Distance : 2.326 Molprobity Statistics. All-atom Clashscore : 15.20 Ramachandran Plot: Outliers : 0.38 % Allowed : 9.61 % Favored : 90.02 % Rotamer: Outliers : 0.11 % Allowed : 0.35 % Favored : 99.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.79 % Twisted General : 0.26 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.09 (0.15), residues: 3175 helix: -0.05 (0.15), residues: 1210 sheet: -2.22 (0.23), residues: 426 loop : -2.26 (0.15), residues: 1539 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG B 386 TYR 0.023 0.001 TYR F 178 PHE 0.043 0.002 PHE E 388 TRP 0.061 0.003 TRP A 379 HIS 0.015 0.001 HIS E 331 Details of bonding type rmsd covalent geometry : bond 0.00300 (26229) covalent geometry : angle 0.73804 (35345) SS BOND : bond 0.00770 ( 2) SS BOND : angle 1.02536 ( 4) hydrogen bonds : bond 0.03787 ( 916) hydrogen bonds : angle 5.52262 ( 2562) Misc. bond : bond 0.00426 ( 1) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5544.22 seconds wall clock time: 96 minutes 1.78 seconds (5761.78 seconds total)