Starting phenix.real_space_refine on Mon Aug 25 13:56:29 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6ody_20024/08_2025/6ody_20024.cif Found real_map, /net/cci-nas-00/data/ceres_data/6ody_20024/08_2025/6ody_20024.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/6ody_20024/08_2025/6ody_20024.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6ody_20024/08_2025/6ody_20024.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/6ody_20024/08_2025/6ody_20024.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6ody_20024/08_2025/6ody_20024.map" } resolution = 3.8 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= 0.003 sd= 0.916 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 54 5.16 5 C 17376 2.51 5 N 5106 2.21 5 O 5580 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 9 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 28116 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 4686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 693, 4686 Classifications: {'peptide': 693} Incomplete info: {'truncation_to_alanine': 221} Link IDs: {'PTRANS': 10, 'TRANS': 682} Chain breaks: 2 Unresolved non-hydrogen bonds: 442 Unresolved non-hydrogen angles: 663 Unresolved non-hydrogen dihedrals: 221 Planarities with less than four sites: {'UNK:plan-1': 221} Unresolved non-hydrogen planarities: 221 Chain: "B" Number of atoms: 4686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 693, 4686 Classifications: {'peptide': 693} Incomplete info: {'truncation_to_alanine': 221} Link IDs: {'PTRANS': 10, 'TRANS': 682} Chain breaks: 2 Unresolved non-hydrogen bonds: 442 Unresolved non-hydrogen angles: 663 Unresolved non-hydrogen dihedrals: 221 Planarities with less than four sites: {'UNK:plan-1': 221} Unresolved non-hydrogen planarities: 221 Chain: "C" Number of atoms: 4686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 693, 4686 Classifications: {'peptide': 693} Incomplete info: {'truncation_to_alanine': 221} Link IDs: {'PTRANS': 10, 'TRANS': 682} Chain breaks: 2 Unresolved non-hydrogen bonds: 442 Unresolved non-hydrogen angles: 663 Unresolved non-hydrogen dihedrals: 221 Planarities with less than four sites: {'UNK:plan-1': 221} Unresolved non-hydrogen planarities: 221 Chain: "D" Number of atoms: 4686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 693, 4686 Classifications: {'peptide': 693} Incomplete info: {'truncation_to_alanine': 221} Link IDs: {'PTRANS': 10, 'TRANS': 682} Chain breaks: 2 Unresolved non-hydrogen bonds: 442 Unresolved non-hydrogen angles: 663 Unresolved non-hydrogen dihedrals: 221 Planarities with less than four sites: {'UNK:plan-1': 221} Unresolved non-hydrogen planarities: 221 Chain: "E" Number of atoms: 4686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 693, 4686 Classifications: {'peptide': 693} Incomplete info: {'truncation_to_alanine': 221} Link IDs: {'PTRANS': 10, 'TRANS': 682} Chain breaks: 2 Unresolved non-hydrogen bonds: 442 Unresolved non-hydrogen angles: 663 Unresolved non-hydrogen dihedrals: 221 Planarities with less than four sites: {'UNK:plan-1': 221} Unresolved non-hydrogen planarities: 221 Chain: "F" Number of atoms: 4686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 693, 4686 Classifications: {'peptide': 693} Incomplete info: {'truncation_to_alanine': 221} Link IDs: {'PTRANS': 10, 'TRANS': 682} Chain breaks: 2 Unresolved non-hydrogen bonds: 442 Unresolved non-hydrogen angles: 663 Unresolved non-hydrogen dihedrals: 221 Planarities with less than four sites: {'UNK:plan-1': 221} Unresolved non-hydrogen planarities: 221 Time building chain proxies: 6.56, per 1000 atoms: 0.23 Number of scatterers: 28116 At special positions: 0 Unit cell: (301.25, 293.75, 68.75, 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 54 16.00 O 5580 8.00 N 5106 7.00 C 17376 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 749 " distance=2.08 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 749 " distance=2.08 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 749 " distance=2.08 Simple disulfide: pdb=" SG CYS D 738 " - pdb=" SG CYS D 749 " distance=2.08 Simple disulfide: pdb=" SG CYS E 738 " - pdb=" SG CYS E 749 " distance=2.08 Simple disulfide: pdb=" SG CYS F 738 " - pdb=" SG CYS F 749 " distance=2.08 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=0, symmetry=0 Time building additional restraints: 3.05 Conformation dependent library (CDL) restraints added in 1.1 seconds Enol-peptide restraints added in 715.3 nanoseconds 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7716 Finding SS restraints... Secondary structure from input PDB file: 30 helices and 76 sheets defined 8.3% alpha, 31.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.82 Creating SS restraints... Processing helix chain 'A' and resid 79 through 85 Processing helix chain 'A' and resid 705 through 710 removed outlier: 3.561A pdb=" N THR A 708 " --> pdb=" O ASN A 705 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLY A 709 " --> pdb=" O VAL A 706 " (cutoff:3.500A) Processing helix chain 'A' and resid 717 through 725 removed outlier: 3.547A pdb=" N PHE A 722 " --> pdb=" O LEU A 718 " (cutoff:3.500A) Processing helix chain 'A' and resid 743 through 754 removed outlier: 3.690A pdb=" N GLY A 754 " --> pdb=" O GLY A 750 " (cutoff:3.500A) Processing helix chain 'A' and resid 755 through 759 Processing helix chain 'B' and resid 79 through 85 Processing helix chain 'B' and resid 705 through 710 removed outlier: 3.562A pdb=" N THR B 708 " --> pdb=" O ASN B 705 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLY B 709 " --> pdb=" O VAL B 706 " (cutoff:3.500A) Processing helix chain 'B' and resid 717 through 725 removed outlier: 3.546A pdb=" N PHE B 722 " --> pdb=" O LEU B 718 " (cutoff:3.500A) Processing helix chain 'B' and resid 743 through 754 removed outlier: 3.689A pdb=" N GLY B 754 " --> pdb=" O GLY B 750 " (cutoff:3.500A) Processing helix chain 'B' and resid 755 through 759 Processing helix chain 'C' and resid 79 through 85 Processing helix chain 'C' and resid 705 through 710 removed outlier: 3.561A pdb=" N THR C 708 " --> pdb=" O ASN C 705 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLY C 709 " --> pdb=" O VAL C 706 " (cutoff:3.500A) Processing helix chain 'C' and resid 717 through 725 removed outlier: 3.546A pdb=" N PHE C 722 " --> pdb=" O LEU C 718 " (cutoff:3.500A) Processing helix chain 'C' and resid 743 through 754 removed outlier: 3.691A pdb=" N GLY C 754 " --> pdb=" O GLY C 750 " (cutoff:3.500A) Processing helix chain 'C' and resid 755 through 759 Processing helix chain 'D' and resid 79 through 85 Processing helix chain 'D' and resid 705 through 710 removed outlier: 3.562A pdb=" N THR D 708 " --> pdb=" O ASN D 705 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLY D 709 " --> pdb=" O VAL D 706 " (cutoff:3.500A) Processing helix chain 'D' and resid 717 through 725 removed outlier: 3.547A pdb=" N PHE D 722 " --> pdb=" O LEU D 718 " (cutoff:3.500A) Processing helix chain 'D' and resid 743 through 754 removed outlier: 3.690A pdb=" N GLY D 754 " --> pdb=" O GLY D 750 " (cutoff:3.500A) Processing helix chain 'D' and resid 755 through 759 Processing helix chain 'E' and resid 79 through 85 Processing helix chain 'E' and resid 705 through 710 removed outlier: 3.561A pdb=" N THR E 708 " --> pdb=" O ASN E 705 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY E 709 " --> pdb=" O VAL E 706 " (cutoff:3.500A) Processing helix chain 'E' and resid 717 through 725 removed outlier: 3.547A pdb=" N PHE E 722 " --> pdb=" O LEU E 718 " (cutoff:3.500A) Processing helix chain 'E' and resid 743 through 754 removed outlier: 3.690A pdb=" N GLY E 754 " --> pdb=" O GLY E 750 " (cutoff:3.500A) Processing helix chain 'E' and resid 755 through 759 Processing helix chain 'F' and resid 79 through 85 Processing helix chain 'F' and resid 705 through 710 removed outlier: 3.561A pdb=" N THR F 708 " --> pdb=" O ASN F 705 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLY F 709 " --> pdb=" O VAL F 706 " (cutoff:3.500A) Processing helix chain 'F' and resid 717 through 725 removed outlier: 3.546A pdb=" N PHE F 722 " --> pdb=" O LEU F 718 " (cutoff:3.500A) Processing helix chain 'F' and resid 743 through 754 removed outlier: 3.689A pdb=" N GLY F 754 " --> pdb=" O GLY F 750 " (cutoff:3.500A) Processing helix chain 'F' and resid 755 through 759 Processing sheet with id=AA1, first strand: chain 'A' and resid 127 through 128 Processing sheet with id=AA2, first strand: chain 'A' and resid 164 through 165 removed outlier: 7.651A pdb=" N UNK A 164 " --> pdb=" O UNK A 190 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 203 through 204 removed outlier: 8.112A pdb=" N UNK A 203 " --> pdb=" O UNK A 225 " (cutoff:3.500A) removed outlier: 9.218A pdb=" N UNK A 227 " --> pdb=" O UNK A 203 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N UNK A 252 " --> pdb=" O UNK A 224 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N UNK A 253 " --> pdb=" O UNK A 273 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 285 through 286 removed outlier: 6.533A pdb=" N UNK A 285 " --> pdb=" O ASN A 363 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 291 through 293 removed outlier: 6.080A pdb=" N UNK A 292 " --> pdb=" O THR A 380 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'A' and resid 357 through 359 removed outlier: 5.762A pdb=" N VAL A 357 " --> pdb=" O ASN A 387 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'A' and resid 404 through 408 removed outlier: 5.971A pdb=" N LEU A 404 " --> pdb=" O GLU A 438 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N LYS A 440 " --> pdb=" O LEU A 404 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N VAL A 406 " --> pdb=" O LYS A 440 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ALA A 435 " --> pdb=" O ASN A 463 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N LYS A 465 " --> pdb=" O ALA A 435 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N PHE A 437 " --> pdb=" O LYS A 465 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N ASP A 467 " --> pdb=" O PHE A 437 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N PHE A 439 " --> pdb=" O ASP A 467 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THR A 485 " --> pdb=" O VAL A 462 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ASN A 484 " --> pdb=" O ASN A 506 " (cutoff:3.500A) removed outlier: 8.733A pdb=" N ALA A 508 " --> pdb=" O ASN A 484 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N LEU A 486 " --> pdb=" O ALA A 508 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 413 through 415 removed outlier: 6.132A pdb=" N ALA A 450 " --> pdb=" O ASN A 472 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ALA A 471 " --> pdb=" O ASN A 496 " (cutoff:3.500A) removed outlier: 8.403A pdb=" N ASN A 498 " --> pdb=" O ALA A 471 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N ILE A 476 " --> pdb=" O ILE A 501 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ILE A 456 " --> pdb=" O ASP A 477 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 413 through 415 removed outlier: 6.132A pdb=" N ALA A 450 " --> pdb=" O ASN A 472 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ALA A 471 " --> pdb=" O ASN A 496 " (cutoff:3.500A) removed outlier: 8.403A pdb=" N ASN A 498 " --> pdb=" O ALA A 471 " (cutoff:3.500A) removed outlier: 8.098A pdb=" N LYS A 494 " --> pdb=" O PHE A 512 " (cutoff:3.500A) removed outlier: 9.870A pdb=" N ILE A 514 " --> pdb=" O LYS A 494 " (cutoff:3.500A) removed outlier: 9.296A pdb=" N ASN A 496 " --> pdb=" O ILE A 514 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLU A 516 " --> pdb=" O ASN A 496 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ASN A 498 " --> pdb=" O GLU A 516 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ILE A 518 " --> pdb=" O ASN A 498 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N LEU A 500 " --> pdb=" O ILE A 518 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N PHE A 512 " --> pdb=" O ARG A 541 " (cutoff:3.500A) removed outlier: 7.663A pdb=" N ASN A 543 " --> pdb=" O PHE A 512 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N ILE A 514 " --> pdb=" O ASN A 543 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N VAL A 545 " --> pdb=" O ILE A 514 " (cutoff:3.500A) removed outlier: 8.373A pdb=" N GLU A 516 " --> pdb=" O VAL A 545 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N THR A 544 " --> pdb=" O ASP A 570 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N PHE A 572 " --> pdb=" O THR A 544 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG A 546 " --> pdb=" O PHE A 572 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N TYR A 574 " --> pdb=" O ARG A 546 " (cutoff:3.500A) removed outlier: 11.256A pdb=" N LYS A 593 " --> pdb=" O VAL A 568 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N ASP A 570 " --> pdb=" O LYS A 593 " (cutoff:3.500A) removed outlier: 8.367A pdb=" N ALA A 595 " --> pdb=" O ASP A 570 " (cutoff:3.500A) removed outlier: 5.920A pdb=" N PHE A 572 " --> pdb=" O ALA A 595 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N SER A 596 " --> pdb=" O ASP A 622 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N MET A 621 " --> pdb=" O ASN A 643 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 530 through 532 removed outlier: 6.973A pdb=" N GLY A 557 " --> pdb=" O TYR A 579 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N ASP A 581 " --> pdb=" O GLY A 557 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N VAL A 559 " --> pdb=" O ASP A 581 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N ARG A 583 " --> pdb=" O VAL A 559 " (cutoff:3.500A) removed outlier: 8.250A pdb=" N PHE A 561 " --> pdb=" O ARG A 583 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N ILE A 585 " --> pdb=" O PHE A 561 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N LEU A 608 " --> pdb=" O PHE A 580 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N ALA A 582 " --> pdb=" O LEU A 608 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N PHE A 610 " --> pdb=" O ALA A 582 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ASN A 584 " --> pdb=" O PHE A 610 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N ASN A 612 " --> pdb=" O ASN A 584 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N LYS A 586 " --> pdb=" O ASN A 612 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N THR A 614 " --> pdb=" O LYS A 586 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N VAL A 588 " --> pdb=" O THR A 614 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N LEU A 608 " --> pdb=" O THR A 630 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 635 through 636 removed outlier: 5.950A pdb=" N ALA A 660 " --> pdb=" O GLY A 702 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 654 through 655 removed outlier: 3.684A pdb=" N LEU A 696 " --> pdb=" O ILE A 787 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ILE A 787 " --> pdb=" O LEU A 696 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 680 through 681 removed outlier: 4.075A pdb=" N ILE A 681 " --> pdb=" O ALA A 727 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N TYR A 729 " --> pdb=" O ILE A 681 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 127 through 128 Processing sheet with id=AB6, first strand: chain 'B' and resid 164 through 165 removed outlier: 7.650A pdb=" N UNK B 164 " --> pdb=" O UNK B 190 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'B' and resid 203 through 204 removed outlier: 8.111A pdb=" N UNK B 203 " --> pdb=" O UNK B 225 " (cutoff:3.500A) removed outlier: 9.219A pdb=" N UNK B 227 " --> pdb=" O UNK B 203 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N UNK B 252 " --> pdb=" O UNK B 224 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N UNK B 253 " --> pdb=" O UNK B 273 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 285 through 286 removed outlier: 6.534A pdb=" N UNK B 285 " --> pdb=" O ASN B 363 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'B' and resid 357 through 359 removed outlier: 5.764A pdb=" N VAL B 357 " --> pdb=" O ASN B 387 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB9 Processing sheet with id=AC1, first strand: chain 'B' and resid 404 through 408 removed outlier: 5.970A pdb=" N LEU B 404 " --> pdb=" O GLU B 438 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N LYS B 440 " --> pdb=" O LEU B 404 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N VAL B 406 " --> pdb=" O LYS B 440 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ALA B 435 " --> pdb=" O ASN B 463 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N LYS B 465 " --> pdb=" O ALA B 435 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N PHE B 437 " --> pdb=" O LYS B 465 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N ASP B 467 " --> pdb=" O PHE B 437 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N PHE B 439 " --> pdb=" O ASP B 467 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THR B 485 " --> pdb=" O VAL B 462 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ASN B 484 " --> pdb=" O ASN B 506 " (cutoff:3.500A) removed outlier: 8.734A pdb=" N ALA B 508 " --> pdb=" O ASN B 484 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N LEU B 486 " --> pdb=" O ALA B 508 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 413 through 415 removed outlier: 6.131A pdb=" N ALA B 450 " --> pdb=" O ASN B 472 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ALA B 471 " --> pdb=" O ASN B 496 " (cutoff:3.500A) removed outlier: 8.403A pdb=" N ASN B 498 " --> pdb=" O ALA B 471 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N ILE B 476 " --> pdb=" O ILE B 501 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ILE B 456 " --> pdb=" O ASP B 477 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 413 through 415 removed outlier: 6.131A pdb=" N ALA B 450 " --> pdb=" O ASN B 472 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ALA B 471 " --> pdb=" O ASN B 496 " (cutoff:3.500A) removed outlier: 8.403A pdb=" N ASN B 498 " --> pdb=" O ALA B 471 " (cutoff:3.500A) removed outlier: 8.098A pdb=" N LYS B 494 " --> pdb=" O PHE B 512 " (cutoff:3.500A) removed outlier: 9.869A pdb=" N ILE B 514 " --> pdb=" O LYS B 494 " (cutoff:3.500A) removed outlier: 9.294A pdb=" N ASN B 496 " --> pdb=" O ILE B 514 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N GLU B 516 " --> pdb=" O ASN B 496 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ASN B 498 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ILE B 518 " --> pdb=" O ASN B 498 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU B 500 " --> pdb=" O ILE B 518 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N PHE B 512 " --> pdb=" O ARG B 541 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN B 543 " --> pdb=" O PHE B 512 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N ILE B 514 " --> pdb=" O ASN B 543 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N VAL B 545 " --> pdb=" O ILE B 514 " (cutoff:3.500A) removed outlier: 8.372A pdb=" N GLU B 516 " --> pdb=" O VAL B 545 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N THR B 544 " --> pdb=" O ASP B 570 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N PHE B 572 " --> pdb=" O THR B 544 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG B 546 " --> pdb=" O PHE B 572 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N TYR B 574 " --> pdb=" O ARG B 546 " (cutoff:3.500A) removed outlier: 11.257A pdb=" N LYS B 593 " --> pdb=" O VAL B 568 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N ASP B 570 " --> pdb=" O LYS B 593 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N ALA B 595 " --> pdb=" O ASP B 570 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N PHE B 572 " --> pdb=" O ALA B 595 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N SER B 596 " --> pdb=" O ASP B 622 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N MET B 621 " --> pdb=" O ASN B 643 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 530 through 532 removed outlier: 6.973A pdb=" N GLY B 557 " --> pdb=" O TYR B 579 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N ASP B 581 " --> pdb=" O GLY B 557 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N VAL B 559 " --> pdb=" O ASP B 581 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ARG B 583 " --> pdb=" O VAL B 559 " (cutoff:3.500A) removed outlier: 8.250A pdb=" N PHE B 561 " --> pdb=" O ARG B 583 " (cutoff:3.500A) removed outlier: 5.898A pdb=" N ILE B 585 " --> pdb=" O PHE B 561 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N LEU B 608 " --> pdb=" O PHE B 580 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N ALA B 582 " --> pdb=" O LEU B 608 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N PHE B 610 " --> pdb=" O ALA B 582 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ASN B 584 " --> pdb=" O PHE B 610 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N ASN B 612 " --> pdb=" O ASN B 584 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N LYS B 586 " --> pdb=" O ASN B 612 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N THR B 614 " --> pdb=" O LYS B 586 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N VAL B 588 " --> pdb=" O THR B 614 " (cutoff:3.500A) removed outlier: 6.061A pdb=" N LEU B 608 " --> pdb=" O THR B 630 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 635 through 636 removed outlier: 5.949A pdb=" N ALA B 660 " --> pdb=" O GLY B 702 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 654 through 655 removed outlier: 3.685A pdb=" N LEU B 696 " --> pdb=" O ILE B 787 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ILE B 787 " --> pdb=" O LEU B 696 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 680 through 681 removed outlier: 4.075A pdb=" N ILE B 681 " --> pdb=" O ALA B 727 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N TYR B 729 " --> pdb=" O ILE B 681 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 127 through 128 Processing sheet with id=AC9, first strand: chain 'C' and resid 164 through 165 removed outlier: 7.651A pdb=" N UNK C 164 " --> pdb=" O UNK C 190 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'C' and resid 203 through 204 removed outlier: 8.112A pdb=" N UNK C 203 " --> pdb=" O UNK C 225 " (cutoff:3.500A) removed outlier: 9.218A pdb=" N UNK C 227 " --> pdb=" O UNK C 203 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N UNK C 252 " --> pdb=" O UNK C 224 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N UNK C 253 " --> pdb=" O UNK C 273 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 285 through 286 removed outlier: 6.534A pdb=" N UNK C 285 " --> pdb=" O ASN C 363 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'C' and resid 291 through 293 removed outlier: 6.081A pdb=" N UNK C 292 " --> pdb=" O THR C 380 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'C' and resid 357 through 359 removed outlier: 5.763A pdb=" N VAL C 357 " --> pdb=" O ASN C 387 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD4 Processing sheet with id=AD5, first strand: chain 'C' and resid 404 through 408 removed outlier: 5.971A pdb=" N LEU C 404 " --> pdb=" O GLU C 438 " (cutoff:3.500A) removed outlier: 7.407A pdb=" N LYS C 440 " --> pdb=" O LEU C 404 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N VAL C 406 " --> pdb=" O LYS C 440 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N ALA C 435 " --> pdb=" O ASN C 463 " (cutoff:3.500A) removed outlier: 7.535A pdb=" N LYS C 465 " --> pdb=" O ALA C 435 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N PHE C 437 " --> pdb=" O LYS C 465 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N ASP C 467 " --> pdb=" O PHE C 437 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N PHE C 439 " --> pdb=" O ASP C 467 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THR C 485 " --> pdb=" O VAL C 462 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ASN C 484 " --> pdb=" O ASN C 506 " (cutoff:3.500A) removed outlier: 8.733A pdb=" N ALA C 508 " --> pdb=" O ASN C 484 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N LEU C 486 " --> pdb=" O ALA C 508 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 413 through 415 removed outlier: 6.132A pdb=" N ALA C 450 " --> pdb=" O ASN C 472 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ALA C 471 " --> pdb=" O ASN C 496 " (cutoff:3.500A) removed outlier: 8.403A pdb=" N ASN C 498 " --> pdb=" O ALA C 471 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N ILE C 476 " --> pdb=" O ILE C 501 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ILE C 456 " --> pdb=" O ASP C 477 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 413 through 415 removed outlier: 6.132A pdb=" N ALA C 450 " --> pdb=" O ASN C 472 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ALA C 471 " --> pdb=" O ASN C 496 " (cutoff:3.500A) removed outlier: 8.403A pdb=" N ASN C 498 " --> pdb=" O ALA C 471 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N LYS C 494 " --> pdb=" O PHE C 512 " (cutoff:3.500A) removed outlier: 9.869A pdb=" N ILE C 514 " --> pdb=" O LYS C 494 " (cutoff:3.500A) removed outlier: 9.294A pdb=" N ASN C 496 " --> pdb=" O ILE C 514 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N GLU C 516 " --> pdb=" O ASN C 496 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ASN C 498 " --> pdb=" O GLU C 516 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ILE C 518 " --> pdb=" O ASN C 498 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU C 500 " --> pdb=" O ILE C 518 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N PHE C 512 " --> pdb=" O ARG C 541 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN C 543 " --> pdb=" O PHE C 512 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N ILE C 514 " --> pdb=" O ASN C 543 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N VAL C 545 " --> pdb=" O ILE C 514 " (cutoff:3.500A) removed outlier: 8.372A pdb=" N GLU C 516 " --> pdb=" O VAL C 545 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N THR C 544 " --> pdb=" O ASP C 570 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N PHE C 572 " --> pdb=" O THR C 544 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ARG C 546 " --> pdb=" O PHE C 572 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N TYR C 574 " --> pdb=" O ARG C 546 " (cutoff:3.500A) removed outlier: 11.257A pdb=" N LYS C 593 " --> pdb=" O VAL C 568 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N ASP C 570 " --> pdb=" O LYS C 593 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N ALA C 595 " --> pdb=" O ASP C 570 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N PHE C 572 " --> pdb=" O ALA C 595 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N SER C 596 " --> pdb=" O ASP C 622 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N MET C 621 " --> pdb=" O ASN C 643 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 530 through 532 removed outlier: 6.973A pdb=" N GLY C 557 " --> pdb=" O TYR C 579 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N ASP C 581 " --> pdb=" O GLY C 557 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N VAL C 559 " --> pdb=" O ASP C 581 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N ARG C 583 " --> pdb=" O VAL C 559 " (cutoff:3.500A) removed outlier: 8.250A pdb=" N PHE C 561 " --> pdb=" O ARG C 583 " (cutoff:3.500A) removed outlier: 5.898A pdb=" N ILE C 585 " --> pdb=" O PHE C 561 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N LEU C 608 " --> pdb=" O PHE C 580 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N ALA C 582 " --> pdb=" O LEU C 608 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N PHE C 610 " --> pdb=" O ALA C 582 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ASN C 584 " --> pdb=" O PHE C 610 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N ASN C 612 " --> pdb=" O ASN C 584 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N LYS C 586 " --> pdb=" O ASN C 612 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N THR C 614 " --> pdb=" O LYS C 586 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N VAL C 588 " --> pdb=" O THR C 614 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N LEU C 608 " --> pdb=" O THR C 630 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 635 through 636 removed outlier: 5.949A pdb=" N ALA C 660 " --> pdb=" O GLY C 702 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 654 through 655 removed outlier: 3.685A pdb=" N LEU C 696 " --> pdb=" O ILE C 787 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ILE C 787 " --> pdb=" O LEU C 696 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 680 through 681 removed outlier: 4.075A pdb=" N ILE C 681 " --> pdb=" O ALA C 727 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N TYR C 729 " --> pdb=" O ILE C 681 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 127 through 128 Processing sheet with id=AE4, first strand: chain 'D' and resid 164 through 165 removed outlier: 7.651A pdb=" N UNK D 164 " --> pdb=" O UNK D 190 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE4 Processing sheet with id=AE5, first strand: chain 'D' and resid 203 through 204 removed outlier: 8.111A pdb=" N UNK D 203 " --> pdb=" O UNK D 225 " (cutoff:3.500A) removed outlier: 9.218A pdb=" N UNK D 227 " --> pdb=" O UNK D 203 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N UNK D 252 " --> pdb=" O UNK D 224 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N UNK D 253 " --> pdb=" O UNK D 273 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 285 through 286 removed outlier: 6.533A pdb=" N UNK D 285 " --> pdb=" O ASN D 363 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'D' and resid 291 through 293 removed outlier: 6.080A pdb=" N UNK D 292 " --> pdb=" O THR D 380 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE7 Processing sheet with id=AE8, first strand: chain 'D' and resid 357 through 359 removed outlier: 5.763A pdb=" N VAL D 357 " --> pdb=" O ASN D 387 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE8 Processing sheet with id=AE9, first strand: chain 'D' and resid 404 through 408 removed outlier: 5.971A pdb=" N LEU D 404 " --> pdb=" O GLU D 438 " (cutoff:3.500A) removed outlier: 7.407A pdb=" N LYS D 440 " --> pdb=" O LEU D 404 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N VAL D 406 " --> pdb=" O LYS D 440 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ALA D 435 " --> pdb=" O ASN D 463 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N LYS D 465 " --> pdb=" O ALA D 435 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N PHE D 437 " --> pdb=" O LYS D 465 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N ASP D 467 " --> pdb=" O PHE D 437 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N PHE D 439 " --> pdb=" O ASP D 467 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N THR D 485 " --> pdb=" O VAL D 462 " (cutoff:3.500A) removed outlier: 7.834A pdb=" N ASN D 484 " --> pdb=" O ASN D 506 " (cutoff:3.500A) removed outlier: 8.734A pdb=" N ALA D 508 " --> pdb=" O ASN D 484 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N LEU D 486 " --> pdb=" O ALA D 508 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'D' and resid 413 through 415 removed outlier: 6.132A pdb=" N ALA D 450 " --> pdb=" O ASN D 472 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ALA D 471 " --> pdb=" O ASN D 496 " (cutoff:3.500A) removed outlier: 8.404A pdb=" N ASN D 498 " --> pdb=" O ALA D 471 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N ILE D 476 " --> pdb=" O ILE D 501 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ILE D 456 " --> pdb=" O ASP D 477 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'D' and resid 413 through 415 removed outlier: 6.132A pdb=" N ALA D 450 " --> pdb=" O ASN D 472 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ALA D 471 " --> pdb=" O ASN D 496 " (cutoff:3.500A) removed outlier: 8.404A pdb=" N ASN D 498 " --> pdb=" O ALA D 471 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N LYS D 494 " --> pdb=" O PHE D 512 " (cutoff:3.500A) removed outlier: 9.868A pdb=" N ILE D 514 " --> pdb=" O LYS D 494 " (cutoff:3.500A) removed outlier: 9.295A pdb=" N ASN D 496 " --> pdb=" O ILE D 514 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLU D 516 " --> pdb=" O ASN D 496 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ASN D 498 " --> pdb=" O GLU D 516 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ILE D 518 " --> pdb=" O ASN D 498 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N LEU D 500 " --> pdb=" O ILE D 518 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N PHE D 512 " --> pdb=" O ARG D 541 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN D 543 " --> pdb=" O PHE D 512 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N ILE D 514 " --> pdb=" O ASN D 543 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N VAL D 545 " --> pdb=" O ILE D 514 " (cutoff:3.500A) removed outlier: 8.373A pdb=" N GLU D 516 " --> pdb=" O VAL D 545 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N THR D 544 " --> pdb=" O ASP D 570 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N PHE D 572 " --> pdb=" O THR D 544 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG D 546 " --> pdb=" O PHE D 572 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N TYR D 574 " --> pdb=" O ARG D 546 " (cutoff:3.500A) removed outlier: 11.257A pdb=" N LYS D 593 " --> pdb=" O VAL D 568 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N ASP D 570 " --> pdb=" O LYS D 593 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N ALA D 595 " --> pdb=" O ASP D 570 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N PHE D 572 " --> pdb=" O ALA D 595 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N SER D 596 " --> pdb=" O ASP D 622 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N MET D 621 " --> pdb=" O ASN D 643 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid 530 through 532 removed outlier: 6.973A pdb=" N GLY D 557 " --> pdb=" O TYR D 579 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N ASP D 581 " --> pdb=" O GLY D 557 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N VAL D 559 " --> pdb=" O ASP D 581 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N ARG D 583 " --> pdb=" O VAL D 559 " (cutoff:3.500A) removed outlier: 8.251A pdb=" N PHE D 561 " --> pdb=" O ARG D 583 " (cutoff:3.500A) removed outlier: 5.898A pdb=" N ILE D 585 " --> pdb=" O PHE D 561 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N LEU D 608 " --> pdb=" O PHE D 580 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N ALA D 582 " --> pdb=" O LEU D 608 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N PHE D 610 " --> pdb=" O ALA D 582 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ASN D 584 " --> pdb=" O PHE D 610 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N ASN D 612 " --> pdb=" O ASN D 584 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N LYS D 586 " --> pdb=" O ASN D 612 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N THR D 614 " --> pdb=" O LYS D 586 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N VAL D 588 " --> pdb=" O THR D 614 " (cutoff:3.500A) removed outlier: 6.061A pdb=" N LEU D 608 " --> pdb=" O THR D 630 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'D' and resid 635 through 636 removed outlier: 5.949A pdb=" N ALA D 660 " --> pdb=" O GLY D 702 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'D' and resid 654 through 655 removed outlier: 3.685A pdb=" N LEU D 696 " --> pdb=" O ILE D 787 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ILE D 787 " --> pdb=" O LEU D 696 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'D' and resid 680 through 681 removed outlier: 4.075A pdb=" N ILE D 681 " --> pdb=" O ALA D 727 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR D 729 " --> pdb=" O ILE D 681 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'E' and resid 127 through 128 Processing sheet with id=AF8, first strand: chain 'E' and resid 164 through 165 removed outlier: 7.651A pdb=" N UNK E 164 " --> pdb=" O UNK E 190 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF8 Processing sheet with id=AF9, first strand: chain 'E' and resid 203 through 204 removed outlier: 8.111A pdb=" N UNK E 203 " --> pdb=" O UNK E 225 " (cutoff:3.500A) removed outlier: 9.218A pdb=" N UNK E 227 " --> pdb=" O UNK E 203 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N UNK E 252 " --> pdb=" O UNK E 224 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N UNK E 253 " --> pdb=" O UNK E 273 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'E' and resid 285 through 286 removed outlier: 6.533A pdb=" N UNK E 285 " --> pdb=" O ASN E 363 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG1 Processing sheet with id=AG2, first strand: chain 'E' and resid 291 through 293 removed outlier: 6.080A pdb=" N UNK E 292 " --> pdb=" O THR E 380 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG2 Processing sheet with id=AG3, first strand: chain 'E' and resid 357 through 359 removed outlier: 5.763A pdb=" N VAL E 357 " --> pdb=" O ASN E 387 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG3 Processing sheet with id=AG4, first strand: chain 'E' and resid 404 through 408 removed outlier: 5.970A pdb=" N LEU E 404 " --> pdb=" O GLU E 438 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N LYS E 440 " --> pdb=" O LEU E 404 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N VAL E 406 " --> pdb=" O LYS E 440 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ALA E 435 " --> pdb=" O ASN E 463 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N LYS E 465 " --> pdb=" O ALA E 435 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N PHE E 437 " --> pdb=" O LYS E 465 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N ASP E 467 " --> pdb=" O PHE E 437 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N PHE E 439 " --> pdb=" O ASP E 467 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N THR E 485 " --> pdb=" O VAL E 462 " (cutoff:3.500A) removed outlier: 7.834A pdb=" N ASN E 484 " --> pdb=" O ASN E 506 " (cutoff:3.500A) removed outlier: 8.734A pdb=" N ALA E 508 " --> pdb=" O ASN E 484 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N LEU E 486 " --> pdb=" O ALA E 508 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'E' and resid 413 through 415 removed outlier: 6.132A pdb=" N ALA E 450 " --> pdb=" O ASN E 472 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ALA E 471 " --> pdb=" O ASN E 496 " (cutoff:3.500A) removed outlier: 8.404A pdb=" N ASN E 498 " --> pdb=" O ALA E 471 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ILE E 476 " --> pdb=" O ILE E 501 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ILE E 456 " --> pdb=" O ASP E 477 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'E' and resid 413 through 415 removed outlier: 6.132A pdb=" N ALA E 450 " --> pdb=" O ASN E 472 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ALA E 471 " --> pdb=" O ASN E 496 " (cutoff:3.500A) removed outlier: 8.404A pdb=" N ASN E 498 " --> pdb=" O ALA E 471 " (cutoff:3.500A) removed outlier: 8.098A pdb=" N LYS E 494 " --> pdb=" O PHE E 512 " (cutoff:3.500A) removed outlier: 9.868A pdb=" N ILE E 514 " --> pdb=" O LYS E 494 " (cutoff:3.500A) removed outlier: 9.295A pdb=" N ASN E 496 " --> pdb=" O ILE E 514 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N GLU E 516 " --> pdb=" O ASN E 496 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N ASN E 498 " --> pdb=" O GLU E 516 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ILE E 518 " --> pdb=" O ASN E 498 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU E 500 " --> pdb=" O ILE E 518 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N PHE E 512 " --> pdb=" O ARG E 541 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN E 543 " --> pdb=" O PHE E 512 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N ILE E 514 " --> pdb=" O ASN E 543 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N VAL E 545 " --> pdb=" O ILE E 514 " (cutoff:3.500A) removed outlier: 8.372A pdb=" N GLU E 516 " --> pdb=" O VAL E 545 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N THR E 544 " --> pdb=" O ASP E 570 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N PHE E 572 " --> pdb=" O THR E 544 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG E 546 " --> pdb=" O PHE E 572 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N TYR E 574 " --> pdb=" O ARG E 546 " (cutoff:3.500A) removed outlier: 11.257A pdb=" N LYS E 593 " --> pdb=" O VAL E 568 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N ASP E 570 " --> pdb=" O LYS E 593 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N ALA E 595 " --> pdb=" O ASP E 570 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N PHE E 572 " --> pdb=" O ALA E 595 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N SER E 596 " --> pdb=" O ASP E 622 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N MET E 621 " --> pdb=" O ASN E 643 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'E' and resid 530 through 532 removed outlier: 6.973A pdb=" N GLY E 557 " --> pdb=" O TYR E 579 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N ASP E 581 " --> pdb=" O GLY E 557 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N VAL E 559 " --> pdb=" O ASP E 581 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N ARG E 583 " --> pdb=" O VAL E 559 " (cutoff:3.500A) removed outlier: 8.250A pdb=" N PHE E 561 " --> pdb=" O ARG E 583 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N ILE E 585 " --> pdb=" O PHE E 561 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N LEU E 608 " --> pdb=" O PHE E 580 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N ALA E 582 " --> pdb=" O LEU E 608 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N PHE E 610 " --> pdb=" O ALA E 582 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ASN E 584 " --> pdb=" O PHE E 610 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N ASN E 612 " --> pdb=" O ASN E 584 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N LYS E 586 " --> pdb=" O ASN E 612 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N THR E 614 " --> pdb=" O LYS E 586 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N VAL E 588 " --> pdb=" O THR E 614 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N LEU E 608 " --> pdb=" O THR E 630 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'E' and resid 635 through 636 removed outlier: 5.949A pdb=" N ALA E 660 " --> pdb=" O GLY E 702 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'E' and resid 654 through 655 removed outlier: 3.684A pdb=" N LEU E 696 " --> pdb=" O ILE E 787 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ILE E 787 " --> pdb=" O LEU E 696 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'E' and resid 680 through 681 removed outlier: 4.075A pdb=" N ILE E 681 " --> pdb=" O ALA E 727 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N TYR E 729 " --> pdb=" O ILE E 681 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'F' and resid 127 through 128 Processing sheet with id=AH3, first strand: chain 'F' and resid 164 through 165 removed outlier: 7.650A pdb=" N UNK F 164 " --> pdb=" O UNK F 190 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH3 Processing sheet with id=AH4, first strand: chain 'F' and resid 203 through 204 removed outlier: 8.112A pdb=" N UNK F 203 " --> pdb=" O UNK F 225 " (cutoff:3.500A) removed outlier: 9.218A pdb=" N UNK F 227 " --> pdb=" O UNK F 203 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N UNK F 252 " --> pdb=" O UNK F 224 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N UNK F 253 " --> pdb=" O UNK F 273 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'F' and resid 285 through 286 removed outlier: 6.533A pdb=" N UNK F 285 " --> pdb=" O ASN F 363 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH5 Processing sheet with id=AH6, first strand: chain 'F' and resid 357 through 359 removed outlier: 5.763A pdb=" N VAL F 357 " --> pdb=" O ASN F 387 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH6 Processing sheet with id=AH7, first strand: chain 'F' and resid 404 through 408 removed outlier: 5.970A pdb=" N LEU F 404 " --> pdb=" O GLU F 438 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N LYS F 440 " --> pdb=" O LEU F 404 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N VAL F 406 " --> pdb=" O LYS F 440 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ALA F 435 " --> pdb=" O ASN F 463 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N LYS F 465 " --> pdb=" O ALA F 435 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N PHE F 437 " --> pdb=" O LYS F 465 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N ASP F 467 " --> pdb=" O PHE F 437 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N PHE F 439 " --> pdb=" O ASP F 467 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THR F 485 " --> pdb=" O VAL F 462 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ASN F 484 " --> pdb=" O ASN F 506 " (cutoff:3.500A) removed outlier: 8.733A pdb=" N ALA F 508 " --> pdb=" O ASN F 484 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N LEU F 486 " --> pdb=" O ALA F 508 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'F' and resid 413 through 415 removed outlier: 6.132A pdb=" N ALA F 450 " --> pdb=" O ASN F 472 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ALA F 471 " --> pdb=" O ASN F 496 " (cutoff:3.500A) removed outlier: 8.404A pdb=" N ASN F 498 " --> pdb=" O ALA F 471 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N ILE F 476 " --> pdb=" O ILE F 501 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ILE F 456 " --> pdb=" O ASP F 477 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'F' and resid 413 through 415 removed outlier: 6.132A pdb=" N ALA F 450 " --> pdb=" O ASN F 472 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ALA F 471 " --> pdb=" O ASN F 496 " (cutoff:3.500A) removed outlier: 8.404A pdb=" N ASN F 498 " --> pdb=" O ALA F 471 " (cutoff:3.500A) removed outlier: 8.098A pdb=" N LYS F 494 " --> pdb=" O PHE F 512 " (cutoff:3.500A) removed outlier: 9.869A pdb=" N ILE F 514 " --> pdb=" O LYS F 494 " (cutoff:3.500A) removed outlier: 9.294A pdb=" N ASN F 496 " --> pdb=" O ILE F 514 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N GLU F 516 " --> pdb=" O ASN F 496 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ASN F 498 " --> pdb=" O GLU F 516 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ILE F 518 " --> pdb=" O ASN F 498 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU F 500 " --> pdb=" O ILE F 518 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N PHE F 512 " --> pdb=" O ARG F 541 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN F 543 " --> pdb=" O PHE F 512 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N ILE F 514 " --> pdb=" O ASN F 543 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N VAL F 545 " --> pdb=" O ILE F 514 " (cutoff:3.500A) removed outlier: 8.373A pdb=" N GLU F 516 " --> pdb=" O VAL F 545 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N THR F 544 " --> pdb=" O ASP F 570 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N PHE F 572 " --> pdb=" O THR F 544 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG F 546 " --> pdb=" O PHE F 572 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N TYR F 574 " --> pdb=" O ARG F 546 " (cutoff:3.500A) removed outlier: 11.257A pdb=" N LYS F 593 " --> pdb=" O VAL F 568 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N ASP F 570 " --> pdb=" O LYS F 593 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N ALA F 595 " --> pdb=" O ASP F 570 " (cutoff:3.500A) removed outlier: 5.920A pdb=" N PHE F 572 " --> pdb=" O ALA F 595 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N SER F 596 " --> pdb=" O ASP F 622 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N MET F 621 " --> pdb=" O ASN F 643 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'F' and resid 530 through 532 removed outlier: 6.973A pdb=" N GLY F 557 " --> pdb=" O TYR F 579 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N ASP F 581 " --> pdb=" O GLY F 557 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N VAL F 559 " --> pdb=" O ASP F 581 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N ARG F 583 " --> pdb=" O VAL F 559 " (cutoff:3.500A) removed outlier: 8.251A pdb=" N PHE F 561 " --> pdb=" O ARG F 583 " (cutoff:3.500A) removed outlier: 5.898A pdb=" N ILE F 585 " --> pdb=" O PHE F 561 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N LEU F 608 " --> pdb=" O PHE F 580 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N ALA F 582 " --> pdb=" O LEU F 608 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N PHE F 610 " --> pdb=" O ALA F 582 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ASN F 584 " --> pdb=" O PHE F 610 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N ASN F 612 " --> pdb=" O ASN F 584 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N LYS F 586 " --> pdb=" O ASN F 612 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N THR F 614 " --> pdb=" O LYS F 586 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N VAL F 588 " --> pdb=" O THR F 614 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N LEU F 608 " --> pdb=" O THR F 630 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'F' and resid 635 through 636 removed outlier: 5.949A pdb=" N ALA F 660 " --> pdb=" O GLY F 702 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'F' and resid 654 through 655 removed outlier: 3.684A pdb=" N LEU F 696 " --> pdb=" O ILE F 787 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE F 787 " --> pdb=" O LEU F 696 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'F' and resid 680 through 681 removed outlier: 4.075A pdb=" N ILE F 681 " --> pdb=" O ALA F 727 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N TYR F 729 " --> pdb=" O ILE F 681 " (cutoff:3.500A) 282 hydrogen bonds defined for protein. 702 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: 8.06 Time building geometry restraints manager: 4.00 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.35: 9934 1.35 - 1.48: 6627 1.48 - 1.61: 11777 1.61 - 1.75: 0 1.75 - 1.88: 96 Bond restraints: 28434 Sorted by residual: bond pdb=" N ALA E 377 " pdb=" CA ALA E 377 " ideal model delta sigma weight residual 1.457 1.500 -0.043 1.29e-02 6.01e+03 1.09e+01 bond pdb=" N ALA B 377 " pdb=" CA ALA B 377 " ideal model delta sigma weight residual 1.457 1.497 -0.040 1.29e-02 6.01e+03 9.65e+00 bond pdb=" N ALA F 377 " pdb=" CA ALA F 377 " ideal model delta sigma weight residual 1.457 1.496 -0.038 1.29e-02 6.01e+03 8.86e+00 bond pdb=" N ALA D 377 " pdb=" CA ALA D 377 " ideal model delta sigma weight residual 1.457 1.495 -0.038 1.29e-02 6.01e+03 8.64e+00 bond pdb=" N ALA A 377 " pdb=" CA ALA A 377 " ideal model delta sigma weight residual 1.457 1.494 -0.036 1.29e-02 6.01e+03 7.84e+00 ... (remaining 28429 not shown) Histogram of bond angle deviations from ideal: 0.00 - 7.47: 38651 7.47 - 14.94: 119 14.94 - 22.40: 14 22.40 - 29.87: 7 29.87 - 37.34: 5 Bond angle restraints: 38796 Sorted by residual: angle pdb=" N LYS E 376 " pdb=" CA LYS E 376 " pdb=" C LYS E 376 " ideal model delta sigma weight residual 110.97 145.15 -34.18 1.09e+00 8.42e-01 9.83e+02 angle pdb=" C LEU F 379 " pdb=" CA LEU F 379 " pdb=" CB LEU F 379 " ideal model delta sigma weight residual 116.63 151.94 -35.31 1.16e+00 7.43e-01 9.27e+02 angle pdb=" N LYS B 376 " pdb=" CA LYS B 376 " pdb=" C LYS B 376 " ideal model delta sigma weight residual 110.97 143.60 -32.63 1.09e+00 8.42e-01 8.96e+02 angle pdb=" N LYS F 376 " pdb=" CA LYS F 376 " pdb=" C LYS F 376 " ideal model delta sigma weight residual 111.14 139.53 -28.39 1.08e+00 8.57e-01 6.91e+02 angle pdb=" N LYS D 376 " pdb=" CA LYS D 376 " pdb=" C LYS D 376 " ideal model delta sigma weight residual 110.97 138.84 -27.87 1.09e+00 8.42e-01 6.54e+02 ... (remaining 38791 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.24: 14287 15.24 - 30.48: 2061 30.48 - 45.72: 454 45.72 - 60.96: 64 60.96 - 76.20: 24 Dihedral angle restraints: 16890 sinusoidal: 4950 harmonic: 11940 Sorted by residual: dihedral pdb=" C LYS B 376 " pdb=" N LYS B 376 " pdb=" CA LYS B 376 " pdb=" CB LYS B 376 " ideal model delta harmonic sigma weight residual -122.60 -178.63 56.03 0 2.50e+00 1.60e-01 5.02e+02 dihedral pdb=" N LYS B 376 " pdb=" C LYS B 376 " pdb=" CA LYS B 376 " pdb=" CB LYS B 376 " ideal model delta harmonic sigma weight residual 122.80 178.67 -55.87 0 2.50e+00 1.60e-01 4.99e+02 dihedral pdb=" C LYS D 376 " pdb=" N LYS D 376 " pdb=" CA LYS D 376 " pdb=" CB LYS D 376 " ideal model delta harmonic sigma weight residual -122.60 -177.49 54.89 0 2.50e+00 1.60e-01 4.82e+02 ... (remaining 16887 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.493: 4695 0.493 - 0.986: 9 0.986 - 1.479: 0 1.479 - 1.972: 0 1.972 - 2.465: 6 Chirality restraints: 4710 Sorted by residual: chirality pdb=" CA LYS B 376 " pdb=" N LYS B 376 " pdb=" C LYS B 376 " pdb=" CB LYS B 376 " both_signs ideal model delta sigma weight residual False 2.51 0.05 2.46 2.00e-01 2.50e+01 1.52e+02 chirality pdb=" CA LYS D 376 " pdb=" N LYS D 376 " pdb=" C LYS D 376 " pdb=" CB LYS D 376 " both_signs ideal model delta sigma weight residual False 2.51 0.09 2.42 2.00e-01 2.50e+01 1.46e+02 chirality pdb=" CA LYS E 376 " pdb=" N LYS E 376 " pdb=" C LYS E 376 " pdb=" CB LYS E 376 " both_signs ideal model delta sigma weight residual False 2.51 0.15 2.36 2.00e-01 2.50e+01 1.40e+02 ... (remaining 4707 not shown) Planarity restraints: 5214 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LYS B 376 " -0.053 2.00e-02 2.50e+03 1.06e-01 1.13e+02 pdb=" C LYS B 376 " 0.184 2.00e-02 2.50e+03 pdb=" O LYS B 376 " -0.070 2.00e-02 2.50e+03 pdb=" N ALA B 377 " -0.061 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS E 376 " 0.026 2.00e-02 2.50e+03 4.97e-02 2.47e+01 pdb=" C LYS E 376 " -0.086 2.00e-02 2.50e+03 pdb=" O LYS E 376 " 0.031 2.00e-02 2.50e+03 pdb=" N ALA E 377 " 0.030 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS A 376 " -0.019 2.00e-02 2.50e+03 3.86e-02 1.49e+01 pdb=" C LYS A 376 " 0.067 2.00e-02 2.50e+03 pdb=" O LYS A 376 " -0.025 2.00e-02 2.50e+03 pdb=" N ALA A 377 " -0.023 2.00e-02 2.50e+03 ... (remaining 5211 not shown) Histogram of nonbonded interaction distances: 1.26 - 1.99: 11 1.99 - 2.72: 2877 2.72 - 3.45: 41187 3.45 - 4.17: 68088 4.17 - 4.90: 114860 Nonbonded interactions: 227023 Sorted by model distance: nonbonded pdb=" CB UNK B 291 " pdb=" OG SER B 378 " model vdw 1.264 3.440 nonbonded pdb=" CB UNK C 291 " pdb=" OG SER C 378 " model vdw 1.289 3.440 nonbonded pdb=" CB UNK E 291 " pdb=" OG SER E 378 " model vdw 1.348 3.440 nonbonded pdb=" CA UNK B 291 " pdb=" OG SER B 378 " model vdw 1.734 3.470 nonbonded pdb=" CA UNK C 291 " pdb=" OG SER C 378 " model vdw 1.741 3.470 ... (remaining 227018 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: 0.11 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } 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: 2.860 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: 0.300 Check model and map are aligned: 0.060 Set scattering table: 0.040 Process input model: 30.330 Find NCS groups from input model: 0.420 Set up NCS constraints: 0.070 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:1.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 35.610 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6292 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 : 0.010 0.071 28440 Z= 0.484 Angle : 1.593 37.341 38808 Z= 0.872 Chirality : 0.111 2.465 4710 Planarity : 0.007 0.106 5214 Dihedral : 15.378 76.201 9156 Min Nonbonded Distance : 1.264 Molprobity Statistics. All-atom Clashscore : 18.30 Ramachandran Plot: Outliers : 0.04 % Allowed : 16.63 % Favored : 83.33 % Rotamer: Outliers : 3.15 % Allowed : 13.56 % Favored : 83.29 % Cbeta Deviations : 0.47 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 10.00 % Twisted General : 0.87 % 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 aren not related in a simple way. whole: -5.02 (0.12), residues: 2820 helix: -4.35 (0.16), residues: 192 sheet: -2.21 (0.20), residues: 606 loop : -3.91 (0.10), residues: 2022 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.002 ARG B 592 TYR 0.036 0.005 TYR E 579 PHE 0.034 0.005 PHE E 635 TRP 0.018 0.004 TRP B 577 HIS 0.009 0.004 HIS B 531 Details of bonding type rmsd covalent geometry : bond 0.00982 (28434) covalent geometry : angle 1.59052 (38796) SS BOND : bond 0.04454 ( 6) SS BOND : angle 5.26457 ( 12) hydrogen bonds : bond 0.30529 ( 264) hydrogen bonds : angle 11.98519 ( 702) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 348 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 274 time to evaluate : 0.992 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: A 586 LYS cc_start: 0.8799 (mttp) cc_final: 0.8459 (mtmm) REVERT: A 676 LYS cc_start: 0.6103 (mttt) cc_final: 0.5433 (mttm) REVERT: A 692 GLU cc_start: 0.7506 (tt0) cc_final: 0.6662 (pp20) REVERT: B 567 LEU cc_start: 0.6987 (tp) cc_final: 0.6769 (tp) REVERT: B 586 LYS cc_start: 0.8942 (mttp) cc_final: 0.8544 (mtmm) REVERT: B 603 TRP cc_start: 0.2508 (p-90) cc_final: 0.2105 (p-90) REVERT: B 663 MET cc_start: 0.7495 (mmt) cc_final: 0.7169 (mmt) REVERT: B 692 GLU cc_start: 0.7309 (tt0) cc_final: 0.7067 (pp20) REVERT: B 728 LEU cc_start: 0.6115 (OUTLIER) cc_final: 0.5822 (mt) REVERT: C 692 GLU cc_start: 0.7285 (tt0) cc_final: 0.6725 (pp20) REVERT: C 723 LYS cc_start: 0.5774 (mttt) cc_final: 0.5471 (mttm) REVERT: D 586 LYS cc_start: 0.8734 (mttp) cc_final: 0.8417 (mtmm) REVERT: D 676 LYS cc_start: 0.6210 (mttt) cc_final: 0.5534 (mttm) REVERT: D 692 GLU cc_start: 0.7513 (tt0) cc_final: 0.6676 (pp20) REVERT: D 766 LYS cc_start: 0.3829 (mtpt) cc_final: 0.3619 (mtpt) REVERT: E 567 LEU cc_start: 0.7134 (tp) cc_final: 0.6912 (tp) REVERT: E 586 LYS cc_start: 0.8905 (mttp) cc_final: 0.8529 (mtmm) REVERT: E 603 TRP cc_start: 0.2659 (p-90) cc_final: 0.2222 (p-90) REVERT: E 663 MET cc_start: 0.7489 (mmt) cc_final: 0.7235 (mmt) REVERT: E 692 GLU cc_start: 0.7277 (tt0) cc_final: 0.7021 (pp20) REVERT: E 728 LEU cc_start: 0.6138 (OUTLIER) cc_final: 0.5842 (mp) REVERT: F 692 GLU cc_start: 0.7305 (tt0) cc_final: 0.6761 (pp20) REVERT: F 723 LYS cc_start: 0.5597 (mttt) cc_final: 0.5303 (mttm) outliers start: 74 outliers final: 32 residues processed: 334 average time/residue: 0.2240 time to fit residues: 113.7530 Evaluate side-chains 225 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 191 time to evaluate : 1.003 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 505 THR Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 646 VAL Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 746 ILE Chi-restraints excluded: chain B residue 505 THR Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 728 LEU Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain C residue 376 LYS Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 655 ASN Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 746 ILE Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 728 LEU Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain F residue 375 PHE Chi-restraints excluded: chain F residue 505 THR Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 655 ASN Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 746 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 10.0000 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 385 HIS ** A 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 498 ASN ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 587 ASN ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 632 GLN ** A 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 385 HIS ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 498 ASN ** B 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 584 ASN B 587 ASN ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 625 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 632 GLN B 639 GLN ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 721 GLN ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 472 ASN ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 496 ASN C 498 ASN ** C 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 625 GLN ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 632 GLN ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 639 GLN ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 721 GLN C 731 ASN C 732 ASN ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 385 HIS ** D 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 498 ASN ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 515 ASN ** D 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 543 ASN ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 587 ASN ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 632 GLN ** D 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 385 HIS ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 472 ASN ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 498 ASN ** E 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 584 ASN E 587 ASN ** E 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 625 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 632 GLN E 639 GLN ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 721 GLN ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 472 ASN ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 496 ASN F 498 ASN ** F 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 625 GLN ** F 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 632 GLN ** F 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 639 GLN ** F 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 721 GLN F 731 ASN F 732 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4098 r_free = 0.4098 target = 0.109861 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3852 r_free = 0.3852 target = 0.097577 restraints weight = 147875.464| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3860 r_free = 0.3860 target = 0.097900 restraints weight = 111216.381| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3860 r_free = 0.3860 target = 0.097936 restraints weight = 98581.738| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3863 r_free = 0.3863 target = 0.098045 restraints weight = 92347.511| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.098201 restraints weight = 82107.148| |-----------------------------------------------------------------------------| r_work (final): 0.3744 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6875 moved from start: 0.4679 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.190 28440 Z= 1.405 Angle : 2.972 32.779 38808 Z= 1.439 Chirality : 0.136 0.747 4710 Planarity : 0.015 0.135 5214 Dihedral : 15.274 56.661 4350 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 72.32 Ramachandran Plot: Outliers : 1.52 % Allowed : 26.67 % Favored : 71.81 % Rotamer: Outliers : 16.07 % Allowed : 23.04 % Favored : 60.88 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 5.82 % 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 aren not related in a simple way. whole: -6.18 (0.12), residues: 2820 helix: -4.33 (0.26), residues: 138 sheet: -3.41 (0.18), residues: 744 loop : -4.73 (0.09), residues: 1938 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.003 ARG E 583 TYR 0.088 0.011 TYR E 579 PHE 0.058 0.010 PHE A 483 TRP 0.034 0.008 TRP F 577 HIS 0.013 0.004 HIS E 531 Details of bonding type rmsd covalent geometry : bond 0.02983 (28434) covalent geometry : angle 2.97076 (38796) SS BOND : bond 0.05566 ( 6) SS BOND : angle 6.20714 ( 12) hydrogen bonds : bond 0.14181 ( 264) hydrogen bonds : angle 11.95855 ( 702) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 516 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 378 poor density : 138 time to evaluate : 0.788 Fit side-chains REVERT: A 405 LEU cc_start: 0.8514 (OUTLIER) cc_final: 0.8154 (tp) REVERT: A 488 PHE cc_start: 0.7522 (OUTLIER) cc_final: 0.6526 (m-10) REVERT: A 609 MET cc_start: 0.8327 (OUTLIER) cc_final: 0.7939 (tpp) REVERT: A 676 LYS cc_start: 0.6054 (mttt) cc_final: 0.5404 (mttm) REVERT: A 692 GLU cc_start: 0.7823 (tt0) cc_final: 0.7029 (pp20) REVERT: A 722 PHE cc_start: 0.7190 (OUTLIER) cc_final: 0.6709 (m-80) REVERT: B 464 LEU cc_start: 0.8593 (OUTLIER) cc_final: 0.8280 (tp) REVERT: B 486 LEU cc_start: 0.8374 (OUTLIER) cc_final: 0.8129 (mt) REVERT: B 609 MET cc_start: 0.8117 (OUTLIER) cc_final: 0.7737 (tmm) REVERT: B 663 MET cc_start: 0.7467 (mmt) cc_final: 0.6644 (mmt) REVERT: B 722 PHE cc_start: 0.7097 (OUTLIER) cc_final: 0.6477 (m-80) REVERT: B 751 MET cc_start: 0.7065 (mmt) cc_final: 0.6709 (mmt) REVERT: B 755 ASN cc_start: 0.4448 (t0) cc_final: 0.3949 (t0) REVERT: B 791 TYR cc_start: 0.5684 (OUTLIER) cc_final: 0.3659 (t80) REVERT: B 806 ASN cc_start: 0.3904 (OUTLIER) cc_final: 0.3423 (m-40) REVERT: C 609 MET cc_start: 0.8076 (OUTLIER) cc_final: 0.7416 (tpp) REVERT: C 736 ASP cc_start: 0.5142 (OUTLIER) cc_final: 0.4751 (t70) REVERT: C 766 LYS cc_start: 0.4905 (OUTLIER) cc_final: 0.4329 (mtpt) REVERT: D 375 PHE cc_start: 0.8064 (OUTLIER) cc_final: 0.7625 (m-80) REVERT: D 488 PHE cc_start: 0.7481 (OUTLIER) cc_final: 0.6452 (m-10) REVERT: D 609 MET cc_start: 0.8297 (OUTLIER) cc_final: 0.7897 (tpp) REVERT: D 676 LYS cc_start: 0.6048 (mttt) cc_final: 0.5394 (mttm) REVERT: D 692 GLU cc_start: 0.7826 (tt0) cc_final: 0.7039 (pp20) REVERT: D 722 PHE cc_start: 0.7199 (OUTLIER) cc_final: 0.6717 (m-80) REVERT: E 375 PHE cc_start: 0.8097 (OUTLIER) cc_final: 0.7667 (m-80) REVERT: E 464 LEU cc_start: 0.8596 (OUTLIER) cc_final: 0.8281 (tp) REVERT: E 486 LEU cc_start: 0.8360 (OUTLIER) cc_final: 0.8111 (mt) REVERT: E 609 MET cc_start: 0.8134 (OUTLIER) cc_final: 0.7613 (tmm) REVERT: E 663 MET cc_start: 0.7478 (mmt) cc_final: 0.6674 (mmt) REVERT: E 722 PHE cc_start: 0.7098 (OUTLIER) cc_final: 0.6472 (m-80) REVERT: E 751 MET cc_start: 0.7076 (mmt) cc_final: 0.6717 (mmt) REVERT: E 755 ASN cc_start: 0.4412 (t0) cc_final: 0.3920 (t0) REVERT: E 791 TYR cc_start: 0.5676 (OUTLIER) cc_final: 0.3665 (t80) REVERT: E 806 ASN cc_start: 0.3957 (OUTLIER) cc_final: 0.3459 (m-40) REVERT: F 609 MET cc_start: 0.8075 (OUTLIER) cc_final: 0.7444 (tpp) REVERT: F 736 ASP cc_start: 0.5131 (OUTLIER) cc_final: 0.4765 (t70) REVERT: F 766 LYS cc_start: 0.5014 (OUTLIER) cc_final: 0.4420 (mtpt) outliers start: 378 outliers final: 239 residues processed: 483 average time/residue: 0.1578 time to fit residues: 129.1360 Evaluate side-chains 408 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 266 poor density : 142 time to evaluate : 0.960 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 349 PHE Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 415 VAL Chi-restraints excluded: chain A residue 423 ASN Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 465 LYS Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 488 PHE Chi-restraints excluded: chain A residue 496 ASN Chi-restraints excluded: chain A residue 497 ILE Chi-restraints excluded: chain A residue 505 THR Chi-restraints excluded: chain A residue 515 ASN Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 600 GLU Chi-restraints excluded: chain A residue 609 MET Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 642 ILE Chi-restraints excluded: chain A residue 646 VAL Chi-restraints excluded: chain A residue 669 ASP Chi-restraints excluded: chain A residue 670 SER Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 694 VAL Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 736 ASP Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 746 ILE Chi-restraints excluded: chain A residue 791 TYR Chi-restraints excluded: chain A residue 796 THR Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 410 THR Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 423 ASN Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 464 LEU Chi-restraints excluded: chain B residue 467 ASP Chi-restraints excluded: chain B residue 486 LEU Chi-restraints excluded: chain B residue 488 PHE Chi-restraints excluded: chain B residue 496 ASN Chi-restraints excluded: chain B residue 505 THR Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 521 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 605 THR Chi-restraints excluded: chain B residue 609 MET Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 636 ILE Chi-restraints excluded: chain B residue 646 VAL Chi-restraints excluded: chain B residue 666 ASN Chi-restraints excluded: chain B residue 670 SER Chi-restraints excluded: chain B residue 687 LEU Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 736 ASP Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 787 ILE Chi-restraints excluded: chain B residue 791 TYR Chi-restraints excluded: chain B residue 796 THR Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 362 ILE Chi-restraints excluded: chain C residue 364 THR Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 488 PHE Chi-restraints excluded: chain C residue 496 ASN Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 515 ASN Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 551 THR Chi-restraints excluded: chain C residue 552 ARG Chi-restraints excluded: chain C residue 563 SER Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 609 MET Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 626 PHE Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 669 ASP Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 687 LEU Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 731 ASN Chi-restraints excluded: chain C residue 736 ASP Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain C residue 766 LYS Chi-restraints excluded: chain C residue 791 TYR Chi-restraints excluded: chain C residue 796 THR Chi-restraints excluded: chain C residue 806 ASN Chi-restraints excluded: chain D residue 349 PHE Chi-restraints excluded: chain D residue 354 ASP Chi-restraints excluded: chain D residue 364 THR Chi-restraints excluded: chain D residue 375 PHE Chi-restraints excluded: chain D residue 379 LEU Chi-restraints excluded: chain D residue 382 ASN Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 410 THR Chi-restraints excluded: chain D residue 415 VAL Chi-restraints excluded: chain D residue 423 ASN Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 488 PHE Chi-restraints excluded: chain D residue 496 ASN Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 518 ILE Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 526 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 609 MET Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 642 ILE Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 687 LEU Chi-restraints excluded: chain D residue 694 VAL Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 710 THR Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 736 ASP Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 746 ILE Chi-restraints excluded: chain D residue 791 TYR Chi-restraints excluded: chain D residue 796 THR Chi-restraints excluded: chain D residue 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 364 THR Chi-restraints excluded: chain E residue 375 PHE Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 388 ILE Chi-restraints excluded: chain E residue 410 THR Chi-restraints excluded: chain E residue 413 ILE Chi-restraints excluded: chain E residue 415 VAL Chi-restraints excluded: chain E residue 423 ASN Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 464 LEU Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 486 LEU Chi-restraints excluded: chain E residue 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 515 ASN Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 524 VAL Chi-restraints excluded: chain E residue 526 VAL Chi-restraints excluded: chain E residue 545 VAL Chi-restraints excluded: chain E residue 563 SER Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 585 ILE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 605 THR Chi-restraints excluded: chain E residue 609 MET Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 666 ASN Chi-restraints excluded: chain E residue 687 LEU Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 736 ASP Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain E residue 791 TYR Chi-restraints excluded: chain E residue 796 THR Chi-restraints excluded: chain E residue 806 ASN Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 362 ILE Chi-restraints excluded: chain F residue 364 THR Chi-restraints excluded: chain F residue 375 PHE Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 488 PHE Chi-restraints excluded: chain F residue 496 ASN Chi-restraints excluded: chain F residue 505 THR Chi-restraints excluded: chain F residue 515 ASN Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 552 ARG Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 609 MET Chi-restraints excluded: chain F residue 622 ASP Chi-restraints excluded: chain F residue 624 SER Chi-restraints excluded: chain F residue 626 PHE Chi-restraints excluded: chain F residue 636 ILE Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 SER Chi-restraints excluded: chain F residue 687 LEU Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 722 PHE Chi-restraints excluded: chain F residue 731 ASN Chi-restraints excluded: chain F residue 736 ASP Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 766 LYS Chi-restraints excluded: chain F residue 791 TYR Chi-restraints excluded: chain F residue 796 THR Chi-restraints excluded: chain F residue 806 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 9.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 387 ASN ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 721 GLN A 764 ASN ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 721 GLN ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 511 ASN C 515 ASN ** C 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 543 ASN ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 617 GLN ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 731 ASN ** C 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 387 ASN ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 721 GLN ** D 764 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 721 GLN ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 472 ASN ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 511 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 617 GLN ** F 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN ** F 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4079 r_free = 0.4079 target = 0.109131 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.097133 restraints weight = 148728.786| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3850 r_free = 0.3850 target = 0.097647 restraints weight = 108321.502| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3849 r_free = 0.3849 target = 0.097584 restraints weight = 96861.855| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3852 r_free = 0.3852 target = 0.097699 restraints weight = 87482.159| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3854 r_free = 0.3854 target = 0.097771 restraints weight = 78902.530| |-----------------------------------------------------------------------------| r_work (final): 0.3731 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6897 moved from start: 0.5394 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.190 28440 Z= 1.404 Angle : 2.987 32.600 38808 Z= 1.450 Chirality : 0.136 0.665 4710 Planarity : 0.015 0.157 5214 Dihedral : 15.910 59.096 4338 Min Nonbonded Distance : 1.998 Molprobity Statistics. All-atom Clashscore : 78.53 Ramachandran Plot: Outliers : 1.10 % Allowed : 31.70 % Favored : 67.20 % Rotamer: Outliers : 24.06 % Allowed : 24.53 % Favored : 51.40 % Cbeta Deviations : 0.21 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 7.23 % 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 aren not related in a simple way. whole: -6.70 (0.11), residues: 2820 helix: -4.59 (0.21), residues: 138 sheet: -3.91 (0.16), residues: 822 loop : -5.03 (0.09), residues: 1860 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.003 ARG D 361 TYR 0.077 0.010 TYR B 579 PHE 0.060 0.011 PHE B 610 TRP 0.026 0.008 TRP C 577 HIS 0.016 0.004 HIS E 385 Details of bonding type rmsd covalent geometry : bond 0.02979 (28434) covalent geometry : angle 2.98555 (38796) SS BOND : bond 0.05879 ( 6) SS BOND : angle 6.48519 ( 12) hydrogen bonds : bond 0.14165 ( 264) hydrogen bonds : angle 12.08940 ( 702) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 702 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 566 poor density : 136 time to evaluate : 1.054 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 488 PHE cc_start: 0.7414 (OUTLIER) cc_final: 0.6459 (m-10) REVERT: A 594 PHE cc_start: 0.8257 (OUTLIER) cc_final: 0.7847 (t80) REVERT: A 609 MET cc_start: 0.8493 (OUTLIER) cc_final: 0.7009 (tpp) REVERT: A 675 TYR cc_start: 0.5616 (OUTLIER) cc_final: 0.3697 (m-80) REVERT: A 676 LYS cc_start: 0.6155 (mttt) cc_final: 0.5424 (mttm) REVERT: A 692 GLU cc_start: 0.7805 (tt0) cc_final: 0.6985 (pp20) REVERT: A 722 PHE cc_start: 0.7130 (OUTLIER) cc_final: 0.6575 (m-80) REVERT: A 760 ASN cc_start: 0.6811 (OUTLIER) cc_final: 0.6559 (m110) REVERT: B 464 LEU cc_start: 0.8581 (OUTLIER) cc_final: 0.8205 (tp) REVERT: B 486 LEU cc_start: 0.8325 (OUTLIER) cc_final: 0.8071 (mt) REVERT: B 561 PHE cc_start: 0.6860 (OUTLIER) cc_final: 0.6559 (m-10) REVERT: B 663 MET cc_start: 0.7539 (mmt) cc_final: 0.7273 (mmt) REVERT: B 722 PHE cc_start: 0.7003 (OUTLIER) cc_final: 0.6456 (m-80) REVERT: B 755 ASN cc_start: 0.4495 (t0) cc_final: 0.3948 (t0) REVERT: B 791 TYR cc_start: 0.5349 (OUTLIER) cc_final: 0.3669 (t80) REVERT: B 803 ASN cc_start: 0.5816 (OUTLIER) cc_final: 0.5378 (t0) REVERT: B 806 ASN cc_start: 0.3992 (OUTLIER) cc_final: 0.3588 (m-40) REVERT: C 464 LEU cc_start: 0.8557 (OUTLIER) cc_final: 0.8271 (tp) REVERT: C 520 LYS cc_start: 0.8154 (OUTLIER) cc_final: 0.7846 (tttm) REVERT: C 594 PHE cc_start: 0.8141 (OUTLIER) cc_final: 0.7757 (t80) REVERT: C 609 MET cc_start: 0.7560 (OUTLIER) cc_final: 0.6506 (tpp) REVERT: C 654 LEU cc_start: 0.8591 (OUTLIER) cc_final: 0.8343 (tt) REVERT: C 675 TYR cc_start: 0.6194 (OUTLIER) cc_final: 0.5965 (m-80) REVERT: C 736 ASP cc_start: 0.5575 (OUTLIER) cc_final: 0.4938 (t0) REVERT: C 791 TYR cc_start: 0.5812 (OUTLIER) cc_final: 0.5011 (t80) REVERT: C 799 GLU cc_start: 0.2567 (OUTLIER) cc_final: 0.2334 (tt0) REVERT: C 803 ASN cc_start: 0.5305 (OUTLIER) cc_final: 0.4978 (t0) REVERT: D 375 PHE cc_start: 0.8157 (OUTLIER) cc_final: 0.7507 (m-80) REVERT: D 488 PHE cc_start: 0.7350 (OUTLIER) cc_final: 0.6341 (m-10) REVERT: D 594 PHE cc_start: 0.8255 (OUTLIER) cc_final: 0.7846 (t80) REVERT: D 609 MET cc_start: 0.8385 (OUTLIER) cc_final: 0.6974 (tpp) REVERT: D 675 TYR cc_start: 0.5610 (OUTLIER) cc_final: 0.3686 (m-80) REVERT: D 676 LYS cc_start: 0.6157 (mttt) cc_final: 0.5425 (mttm) REVERT: D 692 GLU cc_start: 0.7810 (tt0) cc_final: 0.7001 (pp20) REVERT: D 722 PHE cc_start: 0.7134 (OUTLIER) cc_final: 0.6579 (m-80) REVERT: D 760 ASN cc_start: 0.6809 (OUTLIER) cc_final: 0.6559 (m110) REVERT: E 375 PHE cc_start: 0.8067 (OUTLIER) cc_final: 0.7759 (m-80) REVERT: E 464 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8213 (tp) REVERT: E 486 LEU cc_start: 0.8331 (OUTLIER) cc_final: 0.8075 (mt) REVERT: E 561 PHE cc_start: 0.7054 (OUTLIER) cc_final: 0.6617 (m-10) REVERT: E 663 MET cc_start: 0.7549 (mmt) cc_final: 0.7284 (mmt) REVERT: E 722 PHE cc_start: 0.7058 (OUTLIER) cc_final: 0.6538 (m-80) REVERT: E 755 ASN cc_start: 0.4494 (t0) cc_final: 0.3945 (t0) REVERT: E 791 TYR cc_start: 0.5372 (OUTLIER) cc_final: 0.3684 (t80) REVERT: E 803 ASN cc_start: 0.5636 (OUTLIER) cc_final: 0.5209 (t0) REVERT: E 806 ASN cc_start: 0.4008 (OUTLIER) cc_final: 0.3605 (m-40) REVERT: F 464 LEU cc_start: 0.8581 (OUTLIER) cc_final: 0.8302 (tp) REVERT: F 520 LYS cc_start: 0.8117 (OUTLIER) cc_final: 0.7798 (tttm) REVERT: F 594 PHE cc_start: 0.8130 (OUTLIER) cc_final: 0.7807 (t80) REVERT: F 609 MET cc_start: 0.7568 (OUTLIER) cc_final: 0.6502 (tpp) REVERT: F 654 LEU cc_start: 0.8551 (OUTLIER) cc_final: 0.8304 (tt) REVERT: F 675 TYR cc_start: 0.6183 (OUTLIER) cc_final: 0.5972 (m-80) REVERT: F 736 ASP cc_start: 0.5566 (OUTLIER) cc_final: 0.4937 (t0) REVERT: F 791 TYR cc_start: 0.5819 (OUTLIER) cc_final: 0.5016 (t80) REVERT: F 799 GLU cc_start: 0.2641 (OUTLIER) cc_final: 0.2401 (tt0) REVERT: F 803 ASN cc_start: 0.5341 (OUTLIER) cc_final: 0.5013 (t0) outliers start: 566 outliers final: 370 residues processed: 662 average time/residue: 0.1576 time to fit residues: 173.7192 Evaluate side-chains 550 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 418 poor density : 132 time to evaluate : 0.725 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 349 PHE Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 406 VAL Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 415 VAL Chi-restraints excluded: chain A residue 423 ASN Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 465 LYS Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 472 ASN Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 488 PHE Chi-restraints excluded: chain A residue 496 ASN Chi-restraints excluded: chain A residue 497 ILE Chi-restraints excluded: chain A residue 505 THR Chi-restraints excluded: chain A residue 515 ASN Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 594 PHE Chi-restraints excluded: chain A residue 600 GLU Chi-restraints excluded: chain A residue 605 THR Chi-restraints excluded: chain A residue 609 MET Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 624 SER Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 646 VAL Chi-restraints excluded: chain A residue 654 LEU Chi-restraints excluded: chain A residue 668 ILE Chi-restraints excluded: chain A residue 669 ASP Chi-restraints excluded: chain A residue 670 SER Chi-restraints excluded: chain A residue 675 TYR Chi-restraints excluded: chain A residue 679 ILE Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 746 ILE Chi-restraints excluded: chain A residue 760 ASN Chi-restraints excluded: chain A residue 773 TRP Chi-restraints excluded: chain A residue 787 ILE Chi-restraints excluded: chain A residue 791 TYR Chi-restraints excluded: chain A residue 794 ASN Chi-restraints excluded: chain A residue 796 THR Chi-restraints excluded: chain A residue 799 GLU Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 365 LYS Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 412 ASN Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 423 ASN Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 464 LEU Chi-restraints excluded: chain B residue 466 VAL Chi-restraints excluded: chain B residue 467 ASP Chi-restraints excluded: chain B residue 486 LEU Chi-restraints excluded: chain B residue 488 PHE Chi-restraints excluded: chain B residue 496 ASN Chi-restraints excluded: chain B residue 505 THR Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 520 LYS Chi-restraints excluded: chain B residue 521 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 594 PHE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 618 ASN Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 636 ILE Chi-restraints excluded: chain B residue 639 GLN Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 646 VAL Chi-restraints excluded: chain B residue 654 LEU Chi-restraints excluded: chain B residue 666 ASN Chi-restraints excluded: chain B residue 668 ILE Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 670 SER Chi-restraints excluded: chain B residue 679 ILE Chi-restraints excluded: chain B residue 687 LEU Chi-restraints excluded: chain B residue 691 THR Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 721 GLN Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 736 ASP Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 787 ILE Chi-restraints excluded: chain B residue 791 TYR Chi-restraints excluded: chain B residue 794 ASN Chi-restraints excluded: chain B residue 796 THR Chi-restraints excluded: chain B residue 803 ASN Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain C residue 348 PRO Chi-restraints excluded: chain C residue 362 ILE Chi-restraints excluded: chain C residue 364 THR Chi-restraints excluded: chain C residue 370 ILE Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 410 THR Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 451 THR Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 464 LEU Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain C residue 488 PHE Chi-restraints excluded: chain C residue 497 ILE Chi-restraints excluded: chain C residue 502 THR Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 520 LYS Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 533 SER Chi-restraints excluded: chain C residue 536 ILE Chi-restraints excluded: chain C residue 544 THR Chi-restraints excluded: chain C residue 545 VAL Chi-restraints excluded: chain C residue 551 THR Chi-restraints excluded: chain C residue 552 ARG Chi-restraints excluded: chain C residue 561 PHE Chi-restraints excluded: chain C residue 563 SER Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 594 PHE Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 609 MET Chi-restraints excluded: chain C residue 610 PHE Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 642 ILE Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 654 LEU Chi-restraints excluded: chain C residue 668 ILE Chi-restraints excluded: chain C residue 669 ASP Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 675 TYR Chi-restraints excluded: chain C residue 679 ILE Chi-restraints excluded: chain C residue 687 LEU Chi-restraints excluded: chain C residue 691 THR Chi-restraints excluded: chain C residue 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 736 ASP Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain C residue 758 MET Chi-restraints excluded: chain C residue 760 ASN Chi-restraints excluded: chain C residue 791 TYR Chi-restraints excluded: chain C residue 794 ASN Chi-restraints excluded: chain C residue 796 THR Chi-restraints excluded: chain C residue 799 GLU Chi-restraints excluded: chain C residue 803 ASN Chi-restraints excluded: chain C residue 805 THR Chi-restraints excluded: chain C residue 806 ASN Chi-restraints excluded: chain D residue 345 ILE Chi-restraints excluded: chain D residue 349 PHE Chi-restraints excluded: chain D residue 354 ASP Chi-restraints excluded: chain D residue 364 THR Chi-restraints excluded: chain D residue 375 PHE Chi-restraints excluded: chain D residue 379 LEU Chi-restraints excluded: chain D residue 382 ASN Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 410 THR Chi-restraints excluded: chain D residue 413 ILE Chi-restraints excluded: chain D residue 415 VAL Chi-restraints excluded: chain D residue 423 ASN Chi-restraints excluded: chain D residue 445 THR Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 472 ASN Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 488 PHE Chi-restraints excluded: chain D residue 496 ASN Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 518 ILE Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 526 VAL Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 548 GLU Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 594 PHE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 605 THR Chi-restraints excluded: chain D residue 609 MET Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 624 SER Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 642 ILE Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 654 LEU Chi-restraints excluded: chain D residue 668 ILE Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 675 TYR Chi-restraints excluded: chain D residue 679 ILE Chi-restraints excluded: chain D residue 687 LEU Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 710 THR Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 746 ILE Chi-restraints excluded: chain D residue 760 ASN Chi-restraints excluded: chain D residue 773 TRP Chi-restraints excluded: chain D residue 787 ILE Chi-restraints excluded: chain D residue 791 TYR Chi-restraints excluded: chain D residue 794 ASN Chi-restraints excluded: chain D residue 796 THR Chi-restraints excluded: chain D residue 799 GLU Chi-restraints excluded: chain D residue 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 345 ILE Chi-restraints excluded: chain E residue 348 PRO Chi-restraints excluded: chain E residue 353 LYS Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 364 THR Chi-restraints excluded: chain E residue 365 LYS Chi-restraints excluded: chain E residue 375 PHE Chi-restraints excluded: chain E residue 378 SER Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 382 ASN Chi-restraints excluded: chain E residue 388 ILE Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 412 ASN Chi-restraints excluded: chain E residue 413 ILE Chi-restraints excluded: chain E residue 415 VAL Chi-restraints excluded: chain E residue 423 ASN Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 464 LEU Chi-restraints excluded: chain E residue 466 VAL Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 486 LEU Chi-restraints excluded: chain E residue 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 515 ASN Chi-restraints excluded: chain E residue 520 LYS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 524 VAL Chi-restraints excluded: chain E residue 526 VAL Chi-restraints excluded: chain E residue 544 THR Chi-restraints excluded: chain E residue 545 VAL Chi-restraints excluded: chain E residue 561 PHE Chi-restraints excluded: chain E residue 563 SER Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 585 ILE Chi-restraints excluded: chain E residue 594 PHE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 618 ASN Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 645 LEU Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 654 LEU Chi-restraints excluded: chain E residue 666 ASN Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 669 ASP Chi-restraints excluded: chain E residue 687 LEU Chi-restraints excluded: chain E residue 691 THR Chi-restraints excluded: chain E residue 706 VAL Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 721 GLN Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 736 ASP Chi-restraints excluded: chain E residue 739 VAL Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain E residue 787 ILE Chi-restraints excluded: chain E residue 791 TYR Chi-restraints excluded: chain E residue 794 ASN Chi-restraints excluded: chain E residue 796 THR Chi-restraints excluded: chain E residue 803 ASN Chi-restraints excluded: chain E residue 806 ASN Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 345 ILE Chi-restraints excluded: chain F residue 348 PRO Chi-restraints excluded: chain F residue 362 ILE Chi-restraints excluded: chain F residue 364 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 375 PHE Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 407 GLU Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 464 LEU Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 472 ASN Chi-restraints excluded: chain F residue 488 PHE Chi-restraints excluded: chain F residue 497 ILE Chi-restraints excluded: chain F residue 502 THR Chi-restraints excluded: chain F residue 505 THR Chi-restraints excluded: chain F residue 515 ASN Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 520 LYS Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 526 VAL Chi-restraints excluded: chain F residue 533 SER Chi-restraints excluded: chain F residue 536 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 552 ARG Chi-restraints excluded: chain F residue 561 PHE Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 575 SER Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 594 PHE Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 609 MET Chi-restraints excluded: chain F residue 610 PHE Chi-restraints excluded: chain F residue 622 ASP Chi-restraints excluded: chain F residue 624 SER Chi-restraints excluded: chain F residue 636 ILE Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 668 ILE Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 SER Chi-restraints excluded: chain F residue 675 TYR Chi-restraints excluded: chain F residue 679 ILE Chi-restraints excluded: chain F residue 687 LEU Chi-restraints excluded: chain F residue 691 THR Chi-restraints excluded: chain F residue 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 722 PHE Chi-restraints excluded: chain F residue 736 ASP Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 751 MET Chi-restraints excluded: chain F residue 758 MET Chi-restraints excluded: chain F residue 760 ASN Chi-restraints excluded: chain F residue 791 TYR Chi-restraints excluded: chain F residue 794 ASN Chi-restraints excluded: chain F residue 796 THR Chi-restraints excluded: chain F residue 799 GLU Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 9.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 601 ASN ** A 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 496 ASN ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 764 ASN ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 617 GLN ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 639 GLN ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 731 ASN ** C 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 511 ASN ** D 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 764 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 382 ASN ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 721 GLN E 733 ASN ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 764 ASN ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 511 ASN ** F 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 617 GLN ** F 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 639 GLN ** F 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN ** F 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4069 r_free = 0.4069 target = 0.108683 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.096784 restraints weight = 148129.417| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3844 r_free = 0.3844 target = 0.097297 restraints weight = 108667.236| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3844 r_free = 0.3844 target = 0.097294 restraints weight = 94642.080| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3846 r_free = 0.3846 target = 0.097380 restraints weight = 86478.751| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3849 r_free = 0.3849 target = 0.097470 restraints weight = 79007.008| |-----------------------------------------------------------------------------| r_work (final): 0.3724 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6909 moved from start: 0.5827 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.183 28440 Z= 1.398 Angle : 2.975 31.796 38808 Z= 1.445 Chirality : 0.136 0.661 4710 Planarity : 0.016 0.167 5214 Dihedral : 16.236 59.321 4338 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 80.37 Ramachandran Plot: Outliers : 1.24 % Allowed : 33.44 % Favored : 65.32 % Rotamer: Outliers : 26.28 % Allowed : 26.74 % Favored : 46.98 % Cbeta Deviations : 0.18 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 7.85 % 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 aren not related in a simple way. whole: -6.83 (0.11), residues: 2820 helix: -4.82 (0.15), residues: 162 sheet: -4.02 (0.16), residues: 774 loop : -5.09 (0.09), residues: 1884 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.026 0.003 ARG B 361 TYR 0.077 0.010 TYR C 579 PHE 0.068 0.010 PHE E 561 TRP 0.031 0.009 TRP A 577 HIS 0.015 0.005 HIS E 385 Details of bonding type rmsd covalent geometry : bond 0.02965 (28434) covalent geometry : angle 2.97359 (38796) SS BOND : bond 0.05806 ( 6) SS BOND : angle 6.58875 ( 12) hydrogen bonds : bond 0.14136 ( 264) hydrogen bonds : angle 12.09235 ( 702) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 752 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 618 poor density : 134 time to evaluate : 0.925 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8628 (OUTLIER) cc_final: 0.8234 (mm) REVERT: A 488 PHE cc_start: 0.7625 (OUTLIER) cc_final: 0.6427 (m-10) REVERT: A 594 PHE cc_start: 0.8297 (OUTLIER) cc_final: 0.7871 (t80) REVERT: A 609 MET cc_start: 0.8165 (OUTLIER) cc_final: 0.7281 (tpp) REVERT: A 675 TYR cc_start: 0.5563 (OUTLIER) cc_final: 0.3684 (m-80) REVERT: A 676 LYS cc_start: 0.6159 (mttt) cc_final: 0.5404 (mttm) REVERT: A 692 GLU cc_start: 0.7845 (tt0) cc_final: 0.6962 (pp20) REVERT: A 703 TYR cc_start: 0.3807 (OUTLIER) cc_final: 0.3356 (m-10) REVERT: A 760 ASN cc_start: 0.6815 (OUTLIER) cc_final: 0.6579 (m110) REVERT: A 769 ILE cc_start: 0.7298 (OUTLIER) cc_final: 0.7055 (tt) REVERT: B 464 LEU cc_start: 0.8557 (OUTLIER) cc_final: 0.8233 (tp) REVERT: B 520 LYS cc_start: 0.8312 (OUTLIER) cc_final: 0.7992 (tttm) REVERT: B 561 PHE cc_start: 0.6920 (OUTLIER) cc_final: 0.6337 (m-10) REVERT: B 663 MET cc_start: 0.7093 (mmt) cc_final: 0.6856 (mmt) REVERT: B 666 ASN cc_start: 0.4707 (OUTLIER) cc_final: 0.4359 (t0) REVERT: B 722 PHE cc_start: 0.6976 (OUTLIER) cc_final: 0.6469 (m-80) REVERT: B 755 ASN cc_start: 0.4731 (t0) cc_final: 0.4183 (t0) REVERT: B 791 TYR cc_start: 0.5583 (OUTLIER) cc_final: 0.3628 (t80) REVERT: B 803 ASN cc_start: 0.5836 (OUTLIER) cc_final: 0.5367 (t0) REVERT: B 806 ASN cc_start: 0.4253 (OUTLIER) cc_final: 0.3819 (m-40) REVERT: C 407 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.8028 (mp0) REVERT: C 464 LEU cc_start: 0.8557 (OUTLIER) cc_final: 0.8235 (tp) REVERT: C 520 LYS cc_start: 0.8165 (OUTLIER) cc_final: 0.7848 (tttm) REVERT: C 594 PHE cc_start: 0.8161 (OUTLIER) cc_final: 0.7559 (t80) REVERT: C 609 MET cc_start: 0.7649 (OUTLIER) cc_final: 0.6629 (tpp) REVERT: C 654 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8304 (tt) REVERT: C 719 GLU cc_start: 0.6411 (OUTLIER) cc_final: 0.6128 (tp30) REVERT: C 722 PHE cc_start: 0.7211 (OUTLIER) cc_final: 0.6646 (m-80) REVERT: C 736 ASP cc_start: 0.5889 (OUTLIER) cc_final: 0.5269 (t0) REVERT: C 766 LYS cc_start: 0.4835 (OUTLIER) cc_final: 0.4367 (mtpt) REVERT: C 799 GLU cc_start: 0.2632 (OUTLIER) cc_final: 0.2406 (tt0) REVERT: C 803 ASN cc_start: 0.5469 (OUTLIER) cc_final: 0.5091 (t0) REVERT: D 362 ILE cc_start: 0.8687 (OUTLIER) cc_final: 0.8198 (mm) REVERT: D 375 PHE cc_start: 0.8097 (OUTLIER) cc_final: 0.7250 (m-80) REVERT: D 488 PHE cc_start: 0.7582 (OUTLIER) cc_final: 0.6345 (m-10) REVERT: D 515 ASN cc_start: 0.8405 (OUTLIER) cc_final: 0.7763 (t0) REVERT: D 594 PHE cc_start: 0.8313 (OUTLIER) cc_final: 0.7956 (t80) REVERT: D 609 MET cc_start: 0.8163 (OUTLIER) cc_final: 0.7242 (tpp) REVERT: D 675 TYR cc_start: 0.5542 (OUTLIER) cc_final: 0.3673 (m-80) REVERT: D 676 LYS cc_start: 0.6157 (mttt) cc_final: 0.5401 (mttm) REVERT: D 692 GLU cc_start: 0.7843 (tt0) cc_final: 0.6969 (pp20) REVERT: D 703 TYR cc_start: 0.3819 (OUTLIER) cc_final: 0.3359 (m-10) REVERT: D 760 ASN cc_start: 0.6811 (OUTLIER) cc_final: 0.6576 (m110) REVERT: E 464 LEU cc_start: 0.8563 (OUTLIER) cc_final: 0.8231 (tp) REVERT: E 520 LYS cc_start: 0.8315 (OUTLIER) cc_final: 0.7983 (tttm) REVERT: E 561 PHE cc_start: 0.7134 (OUTLIER) cc_final: 0.6635 (m-10) REVERT: E 663 MET cc_start: 0.7171 (mmt) cc_final: 0.6953 (mmt) REVERT: E 666 ASN cc_start: 0.4740 (OUTLIER) cc_final: 0.4363 (t0) REVERT: E 722 PHE cc_start: 0.6967 (OUTLIER) cc_final: 0.5734 (m-80) REVERT: E 755 ASN cc_start: 0.4709 (t0) cc_final: 0.4164 (t0) REVERT: E 791 TYR cc_start: 0.5643 (OUTLIER) cc_final: 0.3667 (t80) REVERT: E 803 ASN cc_start: 0.5957 (OUTLIER) cc_final: 0.5478 (t0) REVERT: E 806 ASN cc_start: 0.4277 (OUTLIER) cc_final: 0.3802 (m-40) REVERT: F 464 LEU cc_start: 0.8594 (OUTLIER) cc_final: 0.8307 (tp) REVERT: F 520 LYS cc_start: 0.8207 (OUTLIER) cc_final: 0.7882 (tttm) REVERT: F 594 PHE cc_start: 0.8169 (OUTLIER) cc_final: 0.7603 (t80) REVERT: F 609 MET cc_start: 0.7564 (OUTLIER) cc_final: 0.6513 (tpp) REVERT: F 654 LEU cc_start: 0.8519 (OUTLIER) cc_final: 0.8304 (tt) REVERT: F 719 GLU cc_start: 0.6402 (OUTLIER) cc_final: 0.6118 (tp30) REVERT: F 722 PHE cc_start: 0.7244 (OUTLIER) cc_final: 0.6673 (m-80) REVERT: F 736 ASP cc_start: 0.5893 (OUTLIER) cc_final: 0.5294 (t0) REVERT: F 766 LYS cc_start: 0.4865 (OUTLIER) cc_final: 0.4390 (mtpt) REVERT: F 799 GLU cc_start: 0.2658 (OUTLIER) cc_final: 0.2427 (tt0) REVERT: F 803 ASN cc_start: 0.5502 (OUTLIER) cc_final: 0.5138 (t0) outliers start: 618 outliers final: 425 residues processed: 708 average time/residue: 0.1628 time to fit residues: 195.5654 Evaluate side-chains 618 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 481 poor density : 137 time to evaluate : 0.908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 415 VAL Chi-restraints excluded: chain A residue 423 ASN Chi-restraints excluded: chain A residue 451 THR Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 465 LYS Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 472 ASN Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 488 PHE Chi-restraints excluded: chain A residue 496 ASN Chi-restraints excluded: chain A residue 497 ILE Chi-restraints excluded: chain A residue 505 THR Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 515 ASN Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 519 VAL Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 567 LEU Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 579 TYR Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 594 PHE Chi-restraints excluded: chain A residue 600 GLU Chi-restraints excluded: chain A residue 609 MET Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 624 SER Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 646 VAL Chi-restraints excluded: chain A residue 654 LEU Chi-restraints excluded: chain A residue 668 ILE Chi-restraints excluded: chain A residue 669 ASP Chi-restraints excluded: chain A residue 670 SER Chi-restraints excluded: chain A residue 675 TYR Chi-restraints excluded: chain A residue 679 ILE Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 703 TYR Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 740 VAL Chi-restraints excluded: chain A residue 746 ILE Chi-restraints excluded: chain A residue 760 ASN Chi-restraints excluded: chain A residue 769 ILE Chi-restraints excluded: chain A residue 787 ILE Chi-restraints excluded: chain A residue 791 TYR Chi-restraints excluded: chain A residue 794 ASN Chi-restraints excluded: chain A residue 796 THR Chi-restraints excluded: chain A residue 799 GLU Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 379 LEU Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 410 THR Chi-restraints excluded: chain B residue 412 ASN Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 421 VAL Chi-restraints excluded: chain B residue 423 ASN Chi-restraints excluded: chain B residue 451 THR Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 464 LEU Chi-restraints excluded: chain B residue 465 LYS Chi-restraints excluded: chain B residue 466 VAL Chi-restraints excluded: chain B residue 467 ASP Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 488 PHE Chi-restraints excluded: chain B residue 496 ASN Chi-restraints excluded: chain B residue 502 THR Chi-restraints excluded: chain B residue 505 THR Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 520 LYS Chi-restraints excluded: chain B residue 521 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 594 PHE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 610 PHE Chi-restraints excluded: chain B residue 618 ASN Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 636 ILE Chi-restraints excluded: chain B residue 639 GLN Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 646 VAL Chi-restraints excluded: chain B residue 666 ASN Chi-restraints excluded: chain B residue 668 ILE Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 670 SER Chi-restraints excluded: chain B residue 687 LEU Chi-restraints excluded: chain B residue 691 THR Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 737 THR Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 751 MET Chi-restraints excluded: chain B residue 753 ILE Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 773 TRP Chi-restraints excluded: chain B residue 787 ILE Chi-restraints excluded: chain B residue 791 TYR Chi-restraints excluded: chain B residue 794 ASN Chi-restraints excluded: chain B residue 796 THR Chi-restraints excluded: chain B residue 803 ASN Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain C residue 348 PRO Chi-restraints excluded: chain C residue 358 ASN Chi-restraints excluded: chain C residue 362 ILE Chi-restraints excluded: chain C residue 364 THR Chi-restraints excluded: chain C residue 370 ILE Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 407 GLU Chi-restraints excluded: chain C residue 410 THR Chi-restraints excluded: chain C residue 412 ASN Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 446 LYS Chi-restraints excluded: chain C residue 451 THR Chi-restraints excluded: chain C residue 456 ILE Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 464 LEU Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 488 PHE Chi-restraints excluded: chain C residue 496 ASN Chi-restraints excluded: chain C residue 497 ILE Chi-restraints excluded: chain C residue 502 THR Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 520 LYS Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 536 ILE Chi-restraints excluded: chain C residue 544 THR Chi-restraints excluded: chain C residue 545 VAL Chi-restraints excluded: chain C residue 551 THR Chi-restraints excluded: chain C residue 561 PHE Chi-restraints excluded: chain C residue 563 SER Chi-restraints excluded: chain C residue 567 LEU Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 594 PHE Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 609 MET Chi-restraints excluded: chain C residue 610 PHE Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 654 LEU Chi-restraints excluded: chain C residue 668 ILE Chi-restraints excluded: chain C residue 669 ASP Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 679 ILE Chi-restraints excluded: chain C residue 687 LEU Chi-restraints excluded: chain C residue 691 THR Chi-restraints excluded: chain C residue 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 719 GLU Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 732 ASN Chi-restraints excluded: chain C residue 736 ASP Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain C residue 751 MET Chi-restraints excluded: chain C residue 753 ILE Chi-restraints excluded: chain C residue 758 MET Chi-restraints excluded: chain C residue 760 ASN Chi-restraints excluded: chain C residue 766 LYS Chi-restraints excluded: chain C residue 773 TRP Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 791 TYR Chi-restraints excluded: chain C residue 794 ASN Chi-restraints excluded: chain C residue 796 THR Chi-restraints excluded: chain C residue 799 GLU Chi-restraints excluded: chain C residue 803 ASN Chi-restraints excluded: chain C residue 805 THR Chi-restraints excluded: chain C residue 806 ASN Chi-restraints excluded: chain D residue 345 ILE Chi-restraints excluded: chain D residue 348 PRO Chi-restraints excluded: chain D residue 354 ASP Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 364 THR Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 375 PHE Chi-restraints excluded: chain D residue 379 LEU Chi-restraints excluded: chain D residue 382 ASN Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 410 THR Chi-restraints excluded: chain D residue 413 ILE Chi-restraints excluded: chain D residue 415 VAL Chi-restraints excluded: chain D residue 423 ASN Chi-restraints excluded: chain D residue 445 THR Chi-restraints excluded: chain D residue 451 THR Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 472 ASN Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 488 PHE Chi-restraints excluded: chain D residue 496 ASN Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 509 VAL Chi-restraints excluded: chain D residue 515 ASN Chi-restraints excluded: chain D residue 518 ILE Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain D residue 520 LYS Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 526 VAL Chi-restraints excluded: chain D residue 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 567 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 579 TYR Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 594 PHE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 605 THR Chi-restraints excluded: chain D residue 609 MET Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 624 SER Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 654 LEU Chi-restraints excluded: chain D residue 668 ILE Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 675 TYR Chi-restraints excluded: chain D residue 679 ILE Chi-restraints excluded: chain D residue 687 LEU Chi-restraints excluded: chain D residue 703 TYR Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 710 THR Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 732 ASN Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 740 VAL Chi-restraints excluded: chain D residue 746 ILE Chi-restraints excluded: chain D residue 760 ASN Chi-restraints excluded: chain D residue 787 ILE Chi-restraints excluded: chain D residue 791 TYR Chi-restraints excluded: chain D residue 794 ASN Chi-restraints excluded: chain D residue 796 THR Chi-restraints excluded: chain D residue 799 GLU Chi-restraints excluded: chain D residue 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 345 ILE Chi-restraints excluded: chain E residue 348 PRO Chi-restraints excluded: chain E residue 353 LYS Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 364 THR Chi-restraints excluded: chain E residue 375 PHE Chi-restraints excluded: chain E residue 379 LEU Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 382 ASN Chi-restraints excluded: chain E residue 388 ILE Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 410 THR Chi-restraints excluded: chain E residue 412 ASN Chi-restraints excluded: chain E residue 413 ILE Chi-restraints excluded: chain E residue 415 VAL Chi-restraints excluded: chain E residue 423 ASN Chi-restraints excluded: chain E residue 451 THR Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 464 LEU Chi-restraints excluded: chain E residue 465 LYS Chi-restraints excluded: chain E residue 466 VAL Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 502 THR Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 515 ASN Chi-restraints excluded: chain E residue 519 VAL Chi-restraints excluded: chain E residue 520 LYS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 524 VAL Chi-restraints excluded: chain E residue 526 VAL Chi-restraints excluded: chain E residue 544 THR Chi-restraints excluded: chain E residue 545 VAL Chi-restraints excluded: chain E residue 561 PHE Chi-restraints excluded: chain E residue 563 SER Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 575 SER Chi-restraints excluded: chain E residue 585 ILE Chi-restraints excluded: chain E residue 594 PHE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain E residue 618 ASN Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 645 LEU Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 666 ASN Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 669 ASP Chi-restraints excluded: chain E residue 670 SER Chi-restraints excluded: chain E residue 687 LEU Chi-restraints excluded: chain E residue 691 THR Chi-restraints excluded: chain E residue 706 VAL Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 737 THR Chi-restraints excluded: chain E residue 739 VAL Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain E residue 751 MET Chi-restraints excluded: chain E residue 753 ILE Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 773 TRP Chi-restraints excluded: chain E residue 787 ILE Chi-restraints excluded: chain E residue 791 TYR Chi-restraints excluded: chain E residue 794 ASN Chi-restraints excluded: chain E residue 796 THR Chi-restraints excluded: chain E residue 803 ASN Chi-restraints excluded: chain E residue 806 ASN Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 345 ILE Chi-restraints excluded: chain F residue 348 PRO Chi-restraints excluded: chain F residue 358 ASN Chi-restraints excluded: chain F residue 362 ILE Chi-restraints excluded: chain F residue 364 THR Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 375 PHE Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 407 GLU Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 412 ASN Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 446 LYS Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 456 ILE Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 464 LEU Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 472 ASN Chi-restraints excluded: chain F residue 488 PHE Chi-restraints excluded: chain F residue 497 ILE Chi-restraints excluded: chain F residue 502 THR Chi-restraints excluded: chain F residue 505 THR Chi-restraints excluded: chain F residue 514 ILE Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 520 LYS Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 526 VAL Chi-restraints excluded: chain F residue 536 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 561 PHE Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 567 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 575 SER Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 594 PHE Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 609 MET Chi-restraints excluded: chain F residue 610 PHE Chi-restraints excluded: chain F residue 622 ASP Chi-restraints excluded: chain F residue 624 SER Chi-restraints excluded: chain F residue 636 ILE Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 668 ILE Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 SER Chi-restraints excluded: chain F residue 679 ILE Chi-restraints excluded: chain F residue 687 LEU Chi-restraints excluded: chain F residue 691 THR Chi-restraints excluded: chain F residue 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 714 SER Chi-restraints excluded: chain F residue 719 GLU Chi-restraints excluded: chain F residue 722 PHE Chi-restraints excluded: chain F residue 732 ASN Chi-restraints excluded: chain F residue 736 ASP Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 751 MET Chi-restraints excluded: chain F residue 753 ILE Chi-restraints excluded: chain F residue 758 MET Chi-restraints excluded: chain F residue 760 ASN Chi-restraints excluded: chain F residue 766 LYS Chi-restraints excluded: chain F residue 773 TRP Chi-restraints excluded: chain F residue 787 ILE Chi-restraints excluded: chain F residue 791 TYR Chi-restraints excluded: chain F residue 794 ASN Chi-restraints excluded: chain F residue 796 THR Chi-restraints excluded: chain F residue 799 GLU Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Chi-restraints excluded: chain F residue 809 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 10.0000 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 721 GLN ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 617 GLN ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 731 ASN ** C 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 764 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 382 ASN ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 617 GLN ** F 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN ** F 732 ASN ** 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 = 0.4065 r_free = 0.4065 target = 0.108531 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.096769 restraints weight = 147527.269| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.097054 restraints weight = 107752.512| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.097101 restraints weight = 97646.818| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3842 r_free = 0.3842 target = 0.097197 restraints weight = 90326.561| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3848 r_free = 0.3848 target = 0.097430 restraints weight = 80056.246| |-----------------------------------------------------------------------------| r_work (final): 0.3724 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6912 moved from start: 0.6060 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.183 28440 Z= 1.396 Angle : 2.965 30.749 38808 Z= 1.443 Chirality : 0.136 0.686 4710 Planarity : 0.016 0.174 5214 Dihedral : 16.340 58.918 4338 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 81.39 Ramachandran Plot: Outliers : 1.10 % Allowed : 34.65 % Favored : 64.26 % Rotamer: Outliers : 26.53 % Allowed : 27.68 % Favored : 45.79 % Cbeta Deviations : 0.13 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 7.99 % 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 aren not related in a simple way. whole: -6.87 (0.11), residues: 2820 helix: -4.73 (0.17), residues: 138 sheet: -4.04 (0.17), residues: 744 loop : -5.15 (0.09), residues: 1938 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.023 0.003 ARG D 361 TYR 0.075 0.010 TYR E 791 PHE 0.061 0.010 PHE E 561 TRP 0.031 0.009 TRP A 577 HIS 0.016 0.005 HIS B 385 Details of bonding type rmsd covalent geometry : bond 0.02961 (28434) covalent geometry : angle 2.96277 (38796) SS BOND : bond 0.05822 ( 6) SS BOND : angle 6.61897 ( 12) hydrogen bonds : bond 0.14343 ( 264) hydrogen bonds : angle 12.27378 ( 702) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 756 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 624 poor density : 132 time to evaluate : 1.211 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8612 (OUTLIER) cc_final: 0.8201 (mm) REVERT: A 488 PHE cc_start: 0.7674 (OUTLIER) cc_final: 0.6305 (m-10) REVERT: A 561 PHE cc_start: 0.6565 (OUTLIER) cc_final: 0.6261 (m-10) REVERT: A 573 TYR cc_start: 0.7009 (OUTLIER) cc_final: 0.6220 (m-10) REVERT: A 594 PHE cc_start: 0.8335 (OUTLIER) cc_final: 0.7997 (t80) REVERT: A 609 MET cc_start: 0.8027 (OUTLIER) cc_final: 0.6664 (tpp) REVERT: A 675 TYR cc_start: 0.5585 (OUTLIER) cc_final: 0.3514 (m-80) REVERT: A 676 LYS cc_start: 0.6182 (mttt) cc_final: 0.5428 (mttm) REVERT: A 692 GLU cc_start: 0.7854 (tt0) cc_final: 0.7051 (pp20) REVERT: A 703 TYR cc_start: 0.4145 (OUTLIER) cc_final: 0.3448 (m-10) REVERT: A 719 GLU cc_start: 0.5456 (OUTLIER) cc_final: 0.5183 (tp30) REVERT: A 734 ARG cc_start: 0.6155 (OUTLIER) cc_final: 0.5028 (ttp-170) REVERT: A 760 ASN cc_start: 0.6845 (OUTLIER) cc_final: 0.6626 (m110) REVERT: A 773 TRP cc_start: 0.4724 (OUTLIER) cc_final: 0.4347 (t60) REVERT: A 803 ASN cc_start: 0.5331 (OUTLIER) cc_final: 0.4876 (t0) REVERT: B 464 LEU cc_start: 0.8547 (OUTLIER) cc_final: 0.8283 (tp) REVERT: B 520 LYS cc_start: 0.8334 (OUTLIER) cc_final: 0.7979 (tttm) REVERT: B 561 PHE cc_start: 0.7193 (OUTLIER) cc_final: 0.6520 (m-10) REVERT: B 572 PHE cc_start: 0.8022 (OUTLIER) cc_final: 0.7765 (t80) REVERT: B 579 TYR cc_start: 0.6201 (OUTLIER) cc_final: 0.5775 (p90) REVERT: B 663 MET cc_start: 0.7229 (mmt) cc_final: 0.6944 (mmt) REVERT: B 666 ASN cc_start: 0.3917 (OUTLIER) cc_final: 0.3554 (t0) REVERT: B 722 PHE cc_start: 0.7108 (OUTLIER) cc_final: 0.6499 (m-80) REVERT: B 791 TYR cc_start: 0.5788 (OUTLIER) cc_final: 0.3945 (t80) REVERT: B 799 GLU cc_start: 0.3479 (tt0) cc_final: 0.3269 (mp0) REVERT: B 803 ASN cc_start: 0.5892 (OUTLIER) cc_final: 0.5413 (t0) REVERT: B 806 ASN cc_start: 0.4420 (OUTLIER) cc_final: 0.3992 (m-40) REVERT: C 346 ASP cc_start: 0.6291 (OUTLIER) cc_final: 0.5713 (t0) REVERT: C 353 LYS cc_start: 0.7281 (OUTLIER) cc_final: 0.6953 (pttt) REVERT: C 407 GLU cc_start: 0.8316 (OUTLIER) cc_final: 0.7904 (mp0) REVERT: C 420 ARG cc_start: 0.6896 (OUTLIER) cc_final: 0.6304 (mtm110) REVERT: C 464 LEU cc_start: 0.8581 (OUTLIER) cc_final: 0.8284 (tp) REVERT: C 520 LYS cc_start: 0.8297 (OUTLIER) cc_final: 0.7990 (tttm) REVERT: C 594 PHE cc_start: 0.8106 (OUTLIER) cc_final: 0.7788 (t80) REVERT: C 609 MET cc_start: 0.7664 (OUTLIER) cc_final: 0.6630 (tpp) REVERT: C 692 GLU cc_start: 0.7462 (OUTLIER) cc_final: 0.6933 (pp20) REVERT: C 722 PHE cc_start: 0.7275 (OUTLIER) cc_final: 0.6658 (m-80) REVERT: C 736 ASP cc_start: 0.5552 (OUTLIER) cc_final: 0.5120 (t0) REVERT: C 741 ARG cc_start: 0.6226 (OUTLIER) cc_final: 0.5780 (mtt90) REVERT: C 766 LYS cc_start: 0.4939 (OUTLIER) cc_final: 0.4501 (mtpt) REVERT: C 791 TYR cc_start: 0.5947 (OUTLIER) cc_final: 0.5283 (t80) REVERT: C 799 GLU cc_start: 0.2475 (OUTLIER) cc_final: 0.2242 (tt0) REVERT: C 803 ASN cc_start: 0.5882 (OUTLIER) cc_final: 0.5505 (t0) REVERT: D 340 GLN cc_start: 0.6714 (OUTLIER) cc_final: 0.6502 (mp10) REVERT: D 362 ILE cc_start: 0.8678 (OUTLIER) cc_final: 0.8219 (mm) REVERT: D 375 PHE cc_start: 0.8000 (OUTLIER) cc_final: 0.6836 (m-80) REVERT: D 488 PHE cc_start: 0.7606 (OUTLIER) cc_final: 0.6263 (m-10) REVERT: D 515 ASN cc_start: 0.8311 (OUTLIER) cc_final: 0.7492 (t0) REVERT: D 561 PHE cc_start: 0.6501 (OUTLIER) cc_final: 0.6195 (m-10) REVERT: D 573 TYR cc_start: 0.7019 (OUTLIER) cc_final: 0.6228 (m-10) REVERT: D 594 PHE cc_start: 0.8332 (OUTLIER) cc_final: 0.7984 (t80) REVERT: D 609 MET cc_start: 0.8071 (OUTLIER) cc_final: 0.6820 (tpp) REVERT: D 675 TYR cc_start: 0.5580 (OUTLIER) cc_final: 0.3402 (m-80) REVERT: D 676 LYS cc_start: 0.6175 (mttt) cc_final: 0.5421 (mttm) REVERT: D 692 GLU cc_start: 0.7855 (tt0) cc_final: 0.7055 (pp20) REVERT: D 703 TYR cc_start: 0.4146 (OUTLIER) cc_final: 0.3455 (m-10) REVERT: D 719 GLU cc_start: 0.5457 (OUTLIER) cc_final: 0.5181 (tp30) REVERT: D 734 ARG cc_start: 0.6127 (OUTLIER) cc_final: 0.4967 (ttp-170) REVERT: D 760 ASN cc_start: 0.6840 (OUTLIER) cc_final: 0.6623 (m110) REVERT: D 773 TRP cc_start: 0.4706 (OUTLIER) cc_final: 0.4334 (t60) REVERT: D 803 ASN cc_start: 0.5299 (OUTLIER) cc_final: 0.4856 (t0) REVERT: E 464 LEU cc_start: 0.8547 (OUTLIER) cc_final: 0.8281 (tp) REVERT: E 520 LYS cc_start: 0.8337 (OUTLIER) cc_final: 0.7971 (tttm) REVERT: E 561 PHE cc_start: 0.7134 (OUTLIER) cc_final: 0.6499 (m-10) REVERT: E 572 PHE cc_start: 0.8028 (OUTLIER) cc_final: 0.7809 (t80) REVERT: E 579 TYR cc_start: 0.6149 (OUTLIER) cc_final: 0.5774 (p90) REVERT: E 663 MET cc_start: 0.7305 (mmt) cc_final: 0.7039 (mmt) REVERT: E 666 ASN cc_start: 0.3944 (OUTLIER) cc_final: 0.3577 (t0) REVERT: E 722 PHE cc_start: 0.6235 (OUTLIER) cc_final: 0.5672 (m-80) REVERT: E 791 TYR cc_start: 0.5832 (OUTLIER) cc_final: 0.3975 (t80) REVERT: E 803 ASN cc_start: 0.5971 (OUTLIER) cc_final: 0.5485 (t0) REVERT: E 806 ASN cc_start: 0.4619 (OUTLIER) cc_final: 0.4198 (m-40) REVERT: F 346 ASP cc_start: 0.6287 (OUTLIER) cc_final: 0.5714 (t0) REVERT: F 353 LYS cc_start: 0.7279 (OUTLIER) cc_final: 0.6945 (pttt) REVERT: F 420 ARG cc_start: 0.6893 (OUTLIER) cc_final: 0.6323 (mtm110) REVERT: F 464 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8359 (tp) REVERT: F 520 LYS cc_start: 0.8265 (OUTLIER) cc_final: 0.7973 (tttm) REVERT: F 609 MET cc_start: 0.7634 (OUTLIER) cc_final: 0.6604 (tpp) REVERT: F 692 GLU cc_start: 0.7464 (OUTLIER) cc_final: 0.6928 (pp20) REVERT: F 722 PHE cc_start: 0.7296 (OUTLIER) cc_final: 0.6739 (m-80) REVERT: F 736 ASP cc_start: 0.5512 (OUTLIER) cc_final: 0.4852 (t0) REVERT: F 741 ARG cc_start: 0.5861 (OUTLIER) cc_final: 0.5444 (mtt90) REVERT: F 766 LYS cc_start: 0.4964 (OUTLIER) cc_final: 0.4539 (mtpt) REVERT: F 791 TYR cc_start: 0.5942 (OUTLIER) cc_final: 0.5308 (t80) REVERT: F 799 GLU cc_start: 0.2546 (OUTLIER) cc_final: 0.2296 (tt0) REVERT: F 803 ASN cc_start: 0.5525 (OUTLIER) cc_final: 0.5163 (t0) outliers start: 624 outliers final: 447 residues processed: 713 average time/residue: 0.1702 time to fit residues: 202.1102 Evaluate side-chains 660 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 526 poor density : 134 time to evaluate : 0.896 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 415 VAL Chi-restraints excluded: chain A residue 421 VAL Chi-restraints excluded: chain A residue 423 ASN Chi-restraints excluded: chain A residue 445 THR Chi-restraints excluded: chain A residue 451 THR Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 465 LYS Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 472 ASN Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 488 PHE Chi-restraints excluded: chain A residue 496 ASN Chi-restraints excluded: chain A residue 497 ILE Chi-restraints excluded: chain A residue 505 THR Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 515 ASN Chi-restraints excluded: chain A residue 519 VAL Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 542 ILE Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 553 SER Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 567 LEU Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 579 TYR Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 594 PHE Chi-restraints excluded: chain A residue 600 GLU Chi-restraints excluded: chain A residue 609 MET Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 624 SER Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 646 VAL Chi-restraints excluded: chain A residue 654 LEU Chi-restraints excluded: chain A residue 669 ASP Chi-restraints excluded: chain A residue 670 SER Chi-restraints excluded: chain A residue 675 TYR Chi-restraints excluded: chain A residue 679 ILE Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 691 THR Chi-restraints excluded: chain A residue 703 TYR Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 719 GLU Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 732 ASN Chi-restraints excluded: chain A residue 734 ARG Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 746 ILE Chi-restraints excluded: chain A residue 760 ASN Chi-restraints excluded: chain A residue 773 TRP Chi-restraints excluded: chain A residue 787 ILE Chi-restraints excluded: chain A residue 791 TYR Chi-restraints excluded: chain A residue 794 ASN Chi-restraints excluded: chain A residue 796 THR Chi-restraints excluded: chain A residue 803 ASN Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 379 LEU Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 382 ASN Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 410 THR Chi-restraints excluded: chain B residue 412 ASN Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 421 VAL Chi-restraints excluded: chain B residue 423 ASN Chi-restraints excluded: chain B residue 451 THR Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 464 LEU Chi-restraints excluded: chain B residue 465 LYS Chi-restraints excluded: chain B residue 466 VAL Chi-restraints excluded: chain B residue 467 ASP Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 483 PHE Chi-restraints excluded: chain B residue 488 PHE Chi-restraints excluded: chain B residue 496 ASN Chi-restraints excluded: chain B residue 502 THR Chi-restraints excluded: chain B residue 505 THR Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 520 LYS Chi-restraints excluded: chain B residue 521 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 572 PHE Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 579 TYR Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 594 PHE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 605 THR Chi-restraints excluded: chain B residue 610 PHE Chi-restraints excluded: chain B residue 618 ASN Chi-restraints excluded: chain B residue 620 VAL Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 636 ILE Chi-restraints excluded: chain B residue 639 GLN Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 646 VAL Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 666 ASN Chi-restraints excluded: chain B residue 668 ILE Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 670 SER Chi-restraints excluded: chain B residue 687 LEU Chi-restraints excluded: chain B residue 691 THR Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 737 THR Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 751 MET Chi-restraints excluded: chain B residue 753 ILE Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 773 TRP Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 787 ILE Chi-restraints excluded: chain B residue 791 TYR Chi-restraints excluded: chain B residue 794 ASN Chi-restraints excluded: chain B residue 796 THR Chi-restraints excluded: chain B residue 803 ASN Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain C residue 346 ASP Chi-restraints excluded: chain C residue 348 PRO Chi-restraints excluded: chain C residue 353 LYS Chi-restraints excluded: chain C residue 362 ILE Chi-restraints excluded: chain C residue 364 THR Chi-restraints excluded: chain C residue 370 ILE Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 407 GLU Chi-restraints excluded: chain C residue 410 THR Chi-restraints excluded: chain C residue 412 ASN Chi-restraints excluded: chain C residue 420 ARG Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 451 THR Chi-restraints excluded: chain C residue 456 ILE Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 464 LEU Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 488 PHE Chi-restraints excluded: chain C residue 492 THR Chi-restraints excluded: chain C residue 496 ASN Chi-restraints excluded: chain C residue 497 ILE Chi-restraints excluded: chain C residue 502 THR Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 520 LYS Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 536 ILE Chi-restraints excluded: chain C residue 544 THR Chi-restraints excluded: chain C residue 545 VAL Chi-restraints excluded: chain C residue 551 THR Chi-restraints excluded: chain C residue 561 PHE Chi-restraints excluded: chain C residue 563 SER Chi-restraints excluded: chain C residue 567 LEU Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 591 THR Chi-restraints excluded: chain C residue 594 PHE Chi-restraints excluded: chain C residue 597 SER Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 609 MET Chi-restraints excluded: chain C residue 610 PHE Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 668 ILE Chi-restraints excluded: chain C residue 669 ASP Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 679 ILE Chi-restraints excluded: chain C residue 687 LEU Chi-restraints excluded: chain C residue 691 THR Chi-restraints excluded: chain C residue 692 GLU Chi-restraints excluded: chain C residue 694 VAL Chi-restraints excluded: chain C residue 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 736 ASP Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 741 ARG Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain C residue 751 MET Chi-restraints excluded: chain C residue 753 ILE Chi-restraints excluded: chain C residue 758 MET Chi-restraints excluded: chain C residue 760 ASN Chi-restraints excluded: chain C residue 766 LYS Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 791 TYR Chi-restraints excluded: chain C residue 794 ASN Chi-restraints excluded: chain C residue 796 THR Chi-restraints excluded: chain C residue 799 GLU Chi-restraints excluded: chain C residue 803 ASN Chi-restraints excluded: chain C residue 805 THR Chi-restraints excluded: chain C residue 806 ASN Chi-restraints excluded: chain C residue 809 THR Chi-restraints excluded: chain D residue 340 GLN Chi-restraints excluded: chain D residue 345 ILE Chi-restraints excluded: chain D residue 348 PRO Chi-restraints excluded: chain D residue 354 ASP Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 364 THR Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 375 PHE Chi-restraints excluded: chain D residue 379 LEU Chi-restraints excluded: chain D residue 382 ASN Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 406 VAL Chi-restraints excluded: chain D residue 410 THR Chi-restraints excluded: chain D residue 413 ILE Chi-restraints excluded: chain D residue 415 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 423 ASN Chi-restraints excluded: chain D residue 445 THR Chi-restraints excluded: chain D residue 451 THR Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 472 ASN Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 488 PHE Chi-restraints excluded: chain D residue 496 ASN Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 509 VAL Chi-restraints excluded: chain D residue 515 ASN Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 567 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 573 TYR Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 579 TYR Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 594 PHE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 609 MET Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 624 SER Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 654 LEU Chi-restraints excluded: chain D residue 668 ILE Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 675 TYR Chi-restraints excluded: chain D residue 679 ILE Chi-restraints excluded: chain D residue 687 LEU Chi-restraints excluded: chain D residue 690 ASN Chi-restraints excluded: chain D residue 691 THR Chi-restraints excluded: chain D residue 703 TYR Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 710 THR Chi-restraints excluded: chain D residue 719 GLU Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 734 ARG Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 746 ILE Chi-restraints excluded: chain D residue 760 ASN Chi-restraints excluded: chain D residue 769 ILE Chi-restraints excluded: chain D residue 773 TRP Chi-restraints excluded: chain D residue 787 ILE Chi-restraints excluded: chain D residue 791 TYR Chi-restraints excluded: chain D residue 794 ASN Chi-restraints excluded: chain D residue 796 THR Chi-restraints excluded: chain D residue 803 ASN Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 345 ILE Chi-restraints excluded: chain E residue 348 PRO Chi-restraints excluded: chain E residue 353 LYS Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 364 THR Chi-restraints excluded: chain E residue 375 PHE Chi-restraints excluded: chain E residue 378 SER Chi-restraints excluded: chain E residue 379 LEU Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 382 ASN Chi-restraints excluded: chain E residue 388 ILE Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 410 THR Chi-restraints excluded: chain E residue 412 ASN Chi-restraints excluded: chain E residue 413 ILE Chi-restraints excluded: chain E residue 415 VAL Chi-restraints excluded: chain E residue 421 VAL Chi-restraints excluded: chain E residue 423 ASN Chi-restraints excluded: chain E residue 451 THR Chi-restraints excluded: chain E residue 458 LEU Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 464 LEU Chi-restraints excluded: chain E residue 465 LYS Chi-restraints excluded: chain E residue 466 VAL Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 483 PHE Chi-restraints excluded: chain E residue 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 502 THR Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 515 ASN Chi-restraints excluded: chain E residue 519 VAL Chi-restraints excluded: chain E residue 520 LYS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 524 VAL Chi-restraints excluded: chain E residue 526 VAL Chi-restraints excluded: chain E residue 544 THR Chi-restraints excluded: chain E residue 545 VAL Chi-restraints excluded: chain E residue 561 PHE Chi-restraints excluded: chain E residue 563 SER Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 572 PHE Chi-restraints excluded: chain E residue 575 SER Chi-restraints excluded: chain E residue 579 TYR Chi-restraints excluded: chain E residue 585 ILE Chi-restraints excluded: chain E residue 594 PHE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 605 THR Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 645 LEU Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 653 THR Chi-restraints excluded: chain E residue 654 LEU Chi-restraints excluded: chain E residue 666 ASN Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 669 ASP Chi-restraints excluded: chain E residue 670 SER Chi-restraints excluded: chain E residue 687 LEU Chi-restraints excluded: chain E residue 691 THR Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 737 THR Chi-restraints excluded: chain E residue 739 VAL Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain E residue 751 MET Chi-restraints excluded: chain E residue 753 ILE Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 773 TRP Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain E residue 787 ILE Chi-restraints excluded: chain E residue 791 TYR Chi-restraints excluded: chain E residue 794 ASN Chi-restraints excluded: chain E residue 796 THR Chi-restraints excluded: chain E residue 803 ASN Chi-restraints excluded: chain E residue 806 ASN Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 345 ILE Chi-restraints excluded: chain F residue 346 ASP Chi-restraints excluded: chain F residue 348 PRO Chi-restraints excluded: chain F residue 353 LYS Chi-restraints excluded: chain F residue 358 ASN Chi-restraints excluded: chain F residue 362 ILE Chi-restraints excluded: chain F residue 364 THR Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 375 PHE Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 407 GLU Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 412 ASN Chi-restraints excluded: chain F residue 420 ARG Chi-restraints excluded: chain F residue 421 VAL Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 456 ILE Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 464 LEU Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 483 PHE Chi-restraints excluded: chain F residue 488 PHE Chi-restraints excluded: chain F residue 492 THR Chi-restraints excluded: chain F residue 496 ASN Chi-restraints excluded: chain F residue 497 ILE Chi-restraints excluded: chain F residue 502 THR Chi-restraints excluded: chain F residue 505 THR Chi-restraints excluded: chain F residue 514 ILE Chi-restraints excluded: chain F residue 515 ASN Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 520 LYS Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 526 VAL Chi-restraints excluded: chain F residue 536 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 561 PHE Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 567 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 575 SER Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 591 THR Chi-restraints excluded: chain F residue 597 SER Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 609 MET Chi-restraints excluded: chain F residue 610 PHE Chi-restraints excluded: chain F residue 622 ASP Chi-restraints excluded: chain F residue 624 SER Chi-restraints excluded: chain F residue 636 ILE Chi-restraints excluded: chain F residue 641 THR Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 668 ILE Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 SER Chi-restraints excluded: chain F residue 679 ILE Chi-restraints excluded: chain F residue 687 LEU Chi-restraints excluded: chain F residue 691 THR Chi-restraints excluded: chain F residue 692 GLU Chi-restraints excluded: chain F residue 694 VAL Chi-restraints excluded: chain F residue 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 714 SER Chi-restraints excluded: chain F residue 722 PHE Chi-restraints excluded: chain F residue 736 ASP Chi-restraints excluded: chain F residue 737 THR Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 741 ARG Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 751 MET Chi-restraints excluded: chain F residue 753 ILE Chi-restraints excluded: chain F residue 758 MET Chi-restraints excluded: chain F residue 760 ASN Chi-restraints excluded: chain F residue 766 LYS Chi-restraints excluded: chain F residue 769 ILE Chi-restraints excluded: chain F residue 786 LYS Chi-restraints excluded: chain F residue 787 ILE Chi-restraints excluded: chain F residue 791 TYR Chi-restraints excluded: chain F residue 794 ASN Chi-restraints excluded: chain F residue 796 THR Chi-restraints excluded: chain F residue 799 GLU Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Chi-restraints excluded: chain F residue 809 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 10.0000 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 340 GLN ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 496 ASN ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 617 GLN ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 639 GLN ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 721 GLN C 731 ASN ** C 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 408 ASN ** D 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 764 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 382 ASN ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 496 ASN ** E 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 617 GLN ** F 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 639 GLN ** F 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN ** F 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4063 r_free = 0.4063 target = 0.108455 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.096781 restraints weight = 147609.546| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.097047 restraints weight = 106460.321| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.097083 restraints weight = 99221.383| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.097187 restraints weight = 89639.191| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3848 r_free = 0.3848 target = 0.097425 restraints weight = 79779.778| |-----------------------------------------------------------------------------| r_work (final): 0.3723 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6915 moved from start: 0.6217 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.178 28440 Z= 1.393 Angle : 2.964 29.269 38808 Z= 1.444 Chirality : 0.136 0.701 4710 Planarity : 0.016 0.174 5214 Dihedral : 16.427 58.115 4338 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 82.42 Ramachandran Plot: Outliers : 0.99 % Allowed : 34.96 % Favored : 64.04 % Rotamer: Outliers : 27.42 % Allowed : 28.61 % Favored : 43.96 % Cbeta Deviations : 0.10 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 8.13 % 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 aren not related in a simple way. whole: -7.03 (0.11), residues: 2820 helix: -4.85 (0.15), residues: 138 sheet: -4.15 (0.16), residues: 780 loop : -5.26 (0.09), residues: 1902 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.024 0.003 ARG D 361 TYR 0.075 0.010 TYR E 791 PHE 0.075 0.010 PHE D 610 TRP 0.030 0.009 TRP D 577 HIS 0.015 0.005 HIS F 531 Details of bonding type rmsd covalent geometry : bond 0.02955 (28434) covalent geometry : angle 2.96185 (38796) SS BOND : bond 0.05785 ( 6) SS BOND : angle 6.46890 ( 12) hydrogen bonds : bond 0.14325 ( 264) hydrogen bonds : angle 12.28446 ( 702) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 778 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 645 poor density : 133 time to evaluate : 1.010 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8610 (OUTLIER) cc_final: 0.8199 (mm) REVERT: A 488 PHE cc_start: 0.7741 (OUTLIER) cc_final: 0.6392 (m-10) REVERT: A 573 TYR cc_start: 0.7027 (OUTLIER) cc_final: 0.6359 (m-10) REVERT: A 594 PHE cc_start: 0.8363 (OUTLIER) cc_final: 0.8045 (t80) REVERT: A 607 LYS cc_start: 0.5948 (OUTLIER) cc_final: 0.5694 (mppt) REVERT: A 675 TYR cc_start: 0.5637 (OUTLIER) cc_final: 0.3436 (m-80) REVERT: A 676 LYS cc_start: 0.6169 (mttt) cc_final: 0.5409 (mttm) REVERT: A 692 GLU cc_start: 0.7775 (tt0) cc_final: 0.6892 (pp20) REVERT: A 703 TYR cc_start: 0.4498 (OUTLIER) cc_final: 0.4152 (m-10) REVERT: A 719 GLU cc_start: 0.5737 (OUTLIER) cc_final: 0.5118 (tp30) REVERT: A 734 ARG cc_start: 0.6153 (OUTLIER) cc_final: 0.4984 (ttp-170) REVERT: A 803 ASN cc_start: 0.5336 (OUTLIER) cc_final: 0.4903 (t0) REVERT: B 464 LEU cc_start: 0.8542 (OUTLIER) cc_final: 0.8262 (tp) REVERT: B 520 LYS cc_start: 0.8332 (OUTLIER) cc_final: 0.7980 (tttm) REVERT: B 561 PHE cc_start: 0.7166 (OUTLIER) cc_final: 0.6396 (m-10) REVERT: B 579 TYR cc_start: 0.5954 (OUTLIER) cc_final: 0.4845 (p90) REVERT: B 580 PHE cc_start: 0.6323 (OUTLIER) cc_final: 0.5722 (t80) REVERT: B 663 MET cc_start: 0.7222 (mmt) cc_final: 0.6951 (mmt) REVERT: B 692 GLU cc_start: 0.7665 (tt0) cc_final: 0.7044 (pp20) REVERT: B 722 PHE cc_start: 0.7118 (OUTLIER) cc_final: 0.6542 (m-80) REVERT: B 726 LEU cc_start: 0.8222 (OUTLIER) cc_final: 0.7956 (mt) REVERT: B 741 ARG cc_start: 0.5202 (OUTLIER) cc_final: 0.4459 (mtt90) REVERT: B 791 TYR cc_start: 0.5846 (OUTLIER) cc_final: 0.4007 (t80) REVERT: B 799 GLU cc_start: 0.3354 (tt0) cc_final: 0.3119 (mp0) REVERT: B 803 ASN cc_start: 0.5911 (OUTLIER) cc_final: 0.5459 (t0) REVERT: B 806 ASN cc_start: 0.4582 (OUTLIER) cc_final: 0.4171 (m-40) REVERT: C 346 ASP cc_start: 0.6309 (OUTLIER) cc_final: 0.5738 (t0) REVERT: C 353 LYS cc_start: 0.7276 (OUTLIER) cc_final: 0.7006 (pttt) REVERT: C 407 GLU cc_start: 0.8465 (OUTLIER) cc_final: 0.7975 (mp0) REVERT: C 420 ARG cc_start: 0.7061 (OUTLIER) cc_final: 0.6423 (mtm110) REVERT: C 464 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.8379 (tp) REVERT: C 520 LYS cc_start: 0.8316 (OUTLIER) cc_final: 0.8021 (tttm) REVERT: C 579 TYR cc_start: 0.6106 (OUTLIER) cc_final: 0.5681 (p90) REVERT: C 594 PHE cc_start: 0.8010 (OUTLIER) cc_final: 0.7715 (t80) REVERT: C 609 MET cc_start: 0.7747 (OUTLIER) cc_final: 0.6735 (tpp) REVERT: C 654 LEU cc_start: 0.8508 (OUTLIER) cc_final: 0.8259 (tt) REVERT: C 692 GLU cc_start: 0.7388 (OUTLIER) cc_final: 0.6906 (pp20) REVERT: C 722 PHE cc_start: 0.7159 (OUTLIER) cc_final: 0.6487 (m-80) REVERT: C 734 ARG cc_start: 0.6248 (OUTLIER) cc_final: 0.5982 (ttp80) REVERT: C 736 ASP cc_start: 0.5461 (OUTLIER) cc_final: 0.4881 (t0) REVERT: C 741 ARG cc_start: 0.6205 (OUTLIER) cc_final: 0.5781 (mtt90) REVERT: C 766 LYS cc_start: 0.4929 (OUTLIER) cc_final: 0.4515 (mtpt) REVERT: C 774 LYS cc_start: 0.6731 (OUTLIER) cc_final: 0.6414 (mtpt) REVERT: C 791 TYR cc_start: 0.6082 (OUTLIER) cc_final: 0.5537 (t80) REVERT: C 803 ASN cc_start: 0.5746 (OUTLIER) cc_final: 0.5529 (t0) REVERT: D 362 ILE cc_start: 0.8663 (OUTLIER) cc_final: 0.8262 (mm) REVERT: D 488 PHE cc_start: 0.7702 (OUTLIER) cc_final: 0.6352 (m-10) REVERT: D 515 ASN cc_start: 0.8384 (OUTLIER) cc_final: 0.7815 (t0) REVERT: D 573 TYR cc_start: 0.7026 (OUTLIER) cc_final: 0.6353 (m-10) REVERT: D 594 PHE cc_start: 0.8347 (OUTLIER) cc_final: 0.8023 (t80) REVERT: D 607 LYS cc_start: 0.5935 (OUTLIER) cc_final: 0.5707 (mppt) REVERT: D 675 TYR cc_start: 0.5572 (OUTLIER) cc_final: 0.3484 (m-80) REVERT: D 676 LYS cc_start: 0.6169 (mttt) cc_final: 0.5411 (mttm) REVERT: D 692 GLU cc_start: 0.7779 (tt0) cc_final: 0.6914 (pp20) REVERT: D 703 TYR cc_start: 0.4498 (OUTLIER) cc_final: 0.4145 (m-10) REVERT: D 719 GLU cc_start: 0.5663 (OUTLIER) cc_final: 0.5015 (tp30) REVERT: D 734 ARG cc_start: 0.6119 (OUTLIER) cc_final: 0.4925 (ttp-170) REVERT: D 803 ASN cc_start: 0.5326 (OUTLIER) cc_final: 0.4888 (t0) REVERT: E 464 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.8261 (tp) REVERT: E 520 LYS cc_start: 0.8337 (OUTLIER) cc_final: 0.7988 (tttm) REVERT: E 561 PHE cc_start: 0.7234 (OUTLIER) cc_final: 0.6582 (m-10) REVERT: E 579 TYR cc_start: 0.5898 (OUTLIER) cc_final: 0.4929 (p90) REVERT: E 663 MET cc_start: 0.7245 (mmt) cc_final: 0.6974 (mmt) REVERT: E 741 ARG cc_start: 0.5245 (OUTLIER) cc_final: 0.4462 (mtt90) REVERT: E 791 TYR cc_start: 0.5889 (OUTLIER) cc_final: 0.4019 (t80) REVERT: E 799 GLU cc_start: 0.3548 (tt0) cc_final: 0.3328 (mp0) REVERT: E 803 ASN cc_start: 0.6001 (OUTLIER) cc_final: 0.5533 (t0) REVERT: E 806 ASN cc_start: 0.4593 (OUTLIER) cc_final: 0.4182 (m-40) REVERT: F 353 LYS cc_start: 0.7273 (OUTLIER) cc_final: 0.6985 (pttt) REVERT: F 464 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8504 (tp) REVERT: F 520 LYS cc_start: 0.8326 (OUTLIER) cc_final: 0.8025 (tttm) REVERT: F 579 TYR cc_start: 0.5967 (OUTLIER) cc_final: 0.5511 (p90) REVERT: F 607 LYS cc_start: 0.5538 (OUTLIER) cc_final: 0.5041 (mppt) REVERT: F 609 MET cc_start: 0.7813 (OUTLIER) cc_final: 0.6597 (tpp) REVERT: F 654 LEU cc_start: 0.8497 (OUTLIER) cc_final: 0.8264 (mt) REVERT: F 676 LYS cc_start: 0.6791 (mttt) cc_final: 0.5744 (mttm) REVERT: F 692 GLU cc_start: 0.7382 (OUTLIER) cc_final: 0.6893 (pp20) REVERT: F 722 PHE cc_start: 0.7340 (OUTLIER) cc_final: 0.6696 (m-80) REVERT: F 734 ARG cc_start: 0.6304 (OUTLIER) cc_final: 0.5961 (ttp80) REVERT: F 736 ASP cc_start: 0.5496 (OUTLIER) cc_final: 0.4875 (t0) REVERT: F 741 ARG cc_start: 0.6020 (OUTLIER) cc_final: 0.5536 (mtt90) REVERT: F 766 LYS cc_start: 0.4970 (OUTLIER) cc_final: 0.4534 (mtpt) REVERT: F 774 LYS cc_start: 0.6742 (OUTLIER) cc_final: 0.6426 (mtpt) REVERT: F 791 TYR cc_start: 0.6073 (OUTLIER) cc_final: 0.5530 (t80) outliers start: 645 outliers final: 484 residues processed: 743 average time/residue: 0.1810 time to fit residues: 220.4211 Evaluate side-chains 690 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 558 poor density : 132 time to evaluate : 0.899 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 340 GLN Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 415 VAL Chi-restraints excluded: chain A residue 421 VAL Chi-restraints excluded: chain A residue 423 ASN Chi-restraints excluded: chain A residue 445 THR Chi-restraints excluded: chain A residue 451 THR Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 465 LYS Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 472 ASN Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 488 PHE Chi-restraints excluded: chain A residue 496 ASN Chi-restraints excluded: chain A residue 497 ILE Chi-restraints excluded: chain A residue 505 THR Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 515 ASN Chi-restraints excluded: chain A residue 519 VAL Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 542 ILE Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 553 SER Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 567 LEU Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 579 TYR Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 594 PHE Chi-restraints excluded: chain A residue 600 GLU Chi-restraints excluded: chain A residue 607 LYS Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 624 SER Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 639 GLN Chi-restraints excluded: chain A residue 646 VAL Chi-restraints excluded: chain A residue 654 LEU Chi-restraints excluded: chain A residue 668 ILE Chi-restraints excluded: chain A residue 669 ASP Chi-restraints excluded: chain A residue 670 SER Chi-restraints excluded: chain A residue 675 TYR Chi-restraints excluded: chain A residue 679 ILE Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 690 ASN Chi-restraints excluded: chain A residue 691 THR Chi-restraints excluded: chain A residue 703 TYR Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 719 GLU Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 732 ASN Chi-restraints excluded: chain A residue 734 ARG Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 746 ILE Chi-restraints excluded: chain A residue 769 ILE Chi-restraints excluded: chain A residue 773 TRP Chi-restraints excluded: chain A residue 787 ILE Chi-restraints excluded: chain A residue 791 TYR Chi-restraints excluded: chain A residue 794 ASN Chi-restraints excluded: chain A residue 803 ASN Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 379 LEU Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 382 ASN Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 410 THR Chi-restraints excluded: chain B residue 412 ASN Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 423 ASN Chi-restraints excluded: chain B residue 425 VAL Chi-restraints excluded: chain B residue 451 THR Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 464 LEU Chi-restraints excluded: chain B residue 465 LYS Chi-restraints excluded: chain B residue 466 VAL Chi-restraints excluded: chain B residue 467 ASP Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 483 PHE Chi-restraints excluded: chain B residue 488 PHE Chi-restraints excluded: chain B residue 496 ASN Chi-restraints excluded: chain B residue 502 THR Chi-restraints excluded: chain B residue 505 THR Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 520 LYS Chi-restraints excluded: chain B residue 521 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 534 GLU Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 579 TYR Chi-restraints excluded: chain B residue 580 PHE Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 594 PHE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 610 PHE Chi-restraints excluded: chain B residue 620 VAL Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 636 ILE Chi-restraints excluded: chain B residue 639 GLN Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 646 VAL Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 668 ILE Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 670 SER Chi-restraints excluded: chain B residue 672 THR Chi-restraints excluded: chain B residue 687 LEU Chi-restraints excluded: chain B residue 690 ASN Chi-restraints excluded: chain B residue 691 THR Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 721 GLN Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 726 LEU Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 737 THR Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 741 ARG Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 753 ILE Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 773 TRP Chi-restraints excluded: chain B residue 774 LYS Chi-restraints excluded: chain B residue 787 ILE Chi-restraints excluded: chain B residue 791 TYR Chi-restraints excluded: chain B residue 794 ASN Chi-restraints excluded: chain B residue 796 THR Chi-restraints excluded: chain B residue 803 ASN Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain C residue 346 ASP Chi-restraints excluded: chain C residue 348 PRO Chi-restraints excluded: chain C residue 353 LYS Chi-restraints excluded: chain C residue 362 ILE Chi-restraints excluded: chain C residue 364 THR Chi-restraints excluded: chain C residue 370 ILE Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 376 LYS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 407 GLU Chi-restraints excluded: chain C residue 410 THR Chi-restraints excluded: chain C residue 412 ASN Chi-restraints excluded: chain C residue 420 ARG Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 451 THR Chi-restraints excluded: chain C residue 456 ILE Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 464 LEU Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 488 PHE Chi-restraints excluded: chain C residue 492 THR Chi-restraints excluded: chain C residue 496 ASN Chi-restraints excluded: chain C residue 497 ILE Chi-restraints excluded: chain C residue 502 THR Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 520 LYS Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 536 ILE Chi-restraints excluded: chain C residue 544 THR Chi-restraints excluded: chain C residue 545 VAL Chi-restraints excluded: chain C residue 551 THR Chi-restraints excluded: chain C residue 561 PHE Chi-restraints excluded: chain C residue 563 SER Chi-restraints excluded: chain C residue 567 LEU Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 579 TYR Chi-restraints excluded: chain C residue 580 PHE Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 594 PHE Chi-restraints excluded: chain C residue 597 SER Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 609 MET Chi-restraints excluded: chain C residue 610 PHE Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 654 LEU Chi-restraints excluded: chain C residue 668 ILE Chi-restraints excluded: chain C residue 669 ASP Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 679 ILE Chi-restraints excluded: chain C residue 687 LEU Chi-restraints excluded: chain C residue 691 THR Chi-restraints excluded: chain C residue 692 GLU Chi-restraints excluded: chain C residue 694 VAL Chi-restraints excluded: chain C residue 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 731 ASN Chi-restraints excluded: chain C residue 732 ASN Chi-restraints excluded: chain C residue 734 ARG Chi-restraints excluded: chain C residue 736 ASP Chi-restraints excluded: chain C residue 737 THR Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 741 ARG Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain C residue 751 MET Chi-restraints excluded: chain C residue 753 ILE Chi-restraints excluded: chain C residue 758 MET Chi-restraints excluded: chain C residue 760 ASN Chi-restraints excluded: chain C residue 766 LYS Chi-restraints excluded: chain C residue 769 ILE Chi-restraints excluded: chain C residue 773 TRP Chi-restraints excluded: chain C residue 774 LYS Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 791 TYR Chi-restraints excluded: chain C residue 794 ASN Chi-restraints excluded: chain C residue 796 THR Chi-restraints excluded: chain C residue 803 ASN Chi-restraints excluded: chain C residue 805 THR Chi-restraints excluded: chain C residue 806 ASN Chi-restraints excluded: chain C residue 809 THR Chi-restraints excluded: chain D residue 345 ILE Chi-restraints excluded: chain D residue 348 PRO Chi-restraints excluded: chain D residue 354 ASP Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 364 THR Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 375 PHE Chi-restraints excluded: chain D residue 379 LEU Chi-restraints excluded: chain D residue 382 ASN Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 410 THR Chi-restraints excluded: chain D residue 413 ILE Chi-restraints excluded: chain D residue 415 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 423 ASN Chi-restraints excluded: chain D residue 445 THR Chi-restraints excluded: chain D residue 451 THR Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 466 VAL Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 472 ASN Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 488 PHE Chi-restraints excluded: chain D residue 496 ASN Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 509 VAL Chi-restraints excluded: chain D residue 515 ASN Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain D residue 520 LYS Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 526 VAL Chi-restraints excluded: chain D residue 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 567 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 573 TYR Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 579 TYR Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 594 PHE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 607 LYS Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 624 SER Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 639 GLN Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 654 LEU Chi-restraints excluded: chain D residue 668 ILE Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 675 TYR Chi-restraints excluded: chain D residue 679 ILE Chi-restraints excluded: chain D residue 687 LEU Chi-restraints excluded: chain D residue 690 ASN Chi-restraints excluded: chain D residue 691 THR Chi-restraints excluded: chain D residue 703 TYR Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 710 THR Chi-restraints excluded: chain D residue 719 GLU Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 732 ASN Chi-restraints excluded: chain D residue 734 ARG Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 742 ASN Chi-restraints excluded: chain D residue 746 ILE Chi-restraints excluded: chain D residue 773 TRP Chi-restraints excluded: chain D residue 787 ILE Chi-restraints excluded: chain D residue 791 TYR Chi-restraints excluded: chain D residue 794 ASN Chi-restraints excluded: chain D residue 803 ASN Chi-restraints excluded: chain D residue 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 345 ILE Chi-restraints excluded: chain E residue 348 PRO Chi-restraints excluded: chain E residue 353 LYS Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 364 THR Chi-restraints excluded: chain E residue 375 PHE Chi-restraints excluded: chain E residue 378 SER Chi-restraints excluded: chain E residue 379 LEU Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 382 ASN Chi-restraints excluded: chain E residue 388 ILE Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 410 THR Chi-restraints excluded: chain E residue 412 ASN Chi-restraints excluded: chain E residue 413 ILE Chi-restraints excluded: chain E residue 415 VAL Chi-restraints excluded: chain E residue 421 VAL Chi-restraints excluded: chain E residue 423 ASN Chi-restraints excluded: chain E residue 425 VAL Chi-restraints excluded: chain E residue 451 THR Chi-restraints excluded: chain E residue 458 LEU Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 464 LEU Chi-restraints excluded: chain E residue 465 LYS Chi-restraints excluded: chain E residue 466 VAL Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 483 PHE Chi-restraints excluded: chain E residue 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 502 THR Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 515 ASN Chi-restraints excluded: chain E residue 519 VAL Chi-restraints excluded: chain E residue 520 LYS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 524 VAL Chi-restraints excluded: chain E residue 526 VAL Chi-restraints excluded: chain E residue 534 GLU Chi-restraints excluded: chain E residue 544 THR Chi-restraints excluded: chain E residue 545 VAL Chi-restraints excluded: chain E residue 561 PHE Chi-restraints excluded: chain E residue 563 SER Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 575 SER Chi-restraints excluded: chain E residue 579 TYR Chi-restraints excluded: chain E residue 585 ILE Chi-restraints excluded: chain E residue 594 PHE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 605 THR Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 645 LEU Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 653 THR Chi-restraints excluded: chain E residue 654 LEU Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 669 ASP Chi-restraints excluded: chain E residue 670 SER Chi-restraints excluded: chain E residue 672 THR Chi-restraints excluded: chain E residue 687 LEU Chi-restraints excluded: chain E residue 690 ASN Chi-restraints excluded: chain E residue 691 THR Chi-restraints excluded: chain E residue 706 VAL Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 737 THR Chi-restraints excluded: chain E residue 739 VAL Chi-restraints excluded: chain E residue 741 ARG Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain E residue 751 MET Chi-restraints excluded: chain E residue 753 ILE Chi-restraints excluded: chain E residue 759 VAL Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 773 TRP Chi-restraints excluded: chain E residue 774 LYS Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain E residue 787 ILE Chi-restraints excluded: chain E residue 791 TYR Chi-restraints excluded: chain E residue 794 ASN Chi-restraints excluded: chain E residue 796 THR Chi-restraints excluded: chain E residue 803 ASN Chi-restraints excluded: chain E residue 806 ASN Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 345 ILE Chi-restraints excluded: chain F residue 348 PRO Chi-restraints excluded: chain F residue 353 LYS Chi-restraints excluded: chain F residue 362 ILE Chi-restraints excluded: chain F residue 364 THR Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 375 PHE Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 407 GLU Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 412 ASN Chi-restraints excluded: chain F residue 421 VAL Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 456 ILE Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 464 LEU Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 472 ASN Chi-restraints excluded: chain F residue 483 PHE Chi-restraints excluded: chain F residue 488 PHE Chi-restraints excluded: chain F residue 492 THR Chi-restraints excluded: chain F residue 496 ASN Chi-restraints excluded: chain F residue 497 ILE Chi-restraints excluded: chain F residue 502 THR Chi-restraints excluded: chain F residue 505 THR Chi-restraints excluded: chain F residue 514 ILE Chi-restraints excluded: chain F residue 515 ASN Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 520 LYS Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 526 VAL Chi-restraints excluded: chain F residue 536 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 561 PHE Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 567 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 575 SER Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 580 PHE Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 597 SER Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 607 LYS Chi-restraints excluded: chain F residue 609 MET Chi-restraints excluded: chain F residue 610 PHE Chi-restraints excluded: chain F residue 622 ASP Chi-restraints excluded: chain F residue 624 SER Chi-restraints excluded: chain F residue 636 ILE Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 668 ILE Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 SER Chi-restraints excluded: chain F residue 679 ILE Chi-restraints excluded: chain F residue 687 LEU Chi-restraints excluded: chain F residue 691 THR Chi-restraints excluded: chain F residue 692 GLU Chi-restraints excluded: chain F residue 694 VAL Chi-restraints excluded: chain F residue 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 714 SER Chi-restraints excluded: chain F residue 722 PHE Chi-restraints excluded: chain F residue 731 ASN Chi-restraints excluded: chain F residue 732 ASN Chi-restraints excluded: chain F residue 734 ARG Chi-restraints excluded: chain F residue 736 ASP Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 741 ARG Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 751 MET Chi-restraints excluded: chain F residue 753 ILE Chi-restraints excluded: chain F residue 758 MET Chi-restraints excluded: chain F residue 760 ASN Chi-restraints excluded: chain F residue 766 LYS Chi-restraints excluded: chain F residue 773 TRP Chi-restraints excluded: chain F residue 774 LYS Chi-restraints excluded: chain F residue 786 LYS Chi-restraints excluded: chain F residue 787 ILE Chi-restraints excluded: chain F residue 791 TYR Chi-restraints excluded: chain F residue 794 ASN Chi-restraints excluded: chain F residue 796 THR Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Chi-restraints excluded: chain F residue 809 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 9.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 731 ASN ** C 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 340 GLN ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 408 ASN ** D 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 382 ASN ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 496 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN ** F 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4061 r_free = 0.4061 target = 0.108404 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.096822 restraints weight = 147167.650| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3835 r_free = 0.3835 target = 0.096972 restraints weight = 105865.506| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.097057 restraints weight = 101952.210| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3840 r_free = 0.3840 target = 0.097150 restraints weight = 90378.429| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3846 r_free = 0.3846 target = 0.097398 restraints weight = 81129.551| |-----------------------------------------------------------------------------| r_work (final): 0.3723 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6910 moved from start: 0.6326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.184 28440 Z= 1.394 Angle : 2.968 30.660 38808 Z= 1.448 Chirality : 0.136 0.756 4710 Planarity : 0.016 0.176 5214 Dihedral : 16.505 58.496 4338 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 83.47 Ramachandran Plot: Outliers : 0.96 % Allowed : 36.21 % Favored : 62.84 % Rotamer: Outliers : 26.66 % Allowed : 29.72 % Favored : 43.62 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 8.17 % 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 aren not related in a simple way. whole: -7.14 (0.10), residues: 2820 helix: -4.98 (0.12), residues: 162 sheet: -4.28 (0.15), residues: 816 loop : -5.29 (0.09), residues: 1842 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.025 0.003 ARG A 361 TYR 0.077 0.009 TYR E 791 PHE 0.094 0.011 PHE D 610 TRP 0.030 0.009 TRP A 577 HIS 0.016 0.005 HIS C 531 Details of bonding type rmsd covalent geometry : bond 0.02960 (28434) covalent geometry : angle 2.96659 (38796) SS BOND : bond 0.05766 ( 6) SS BOND : angle 6.52136 ( 12) hydrogen bonds : bond 0.14270 ( 264) hydrogen bonds : angle 12.32076 ( 702) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 755 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 627 poor density : 128 time to evaluate : 0.988 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8578 (OUTLIER) cc_final: 0.8166 (mm) REVERT: A 488 PHE cc_start: 0.7766 (OUTLIER) cc_final: 0.6419 (m-10) REVERT: A 573 TYR cc_start: 0.7028 (OUTLIER) cc_final: 0.6268 (m-10) REVERT: A 594 PHE cc_start: 0.8398 (OUTLIER) cc_final: 0.8040 (t80) REVERT: A 607 LYS cc_start: 0.6171 (OUTLIER) cc_final: 0.5962 (mppt) REVERT: A 675 TYR cc_start: 0.5676 (OUTLIER) cc_final: 0.3479 (m-80) REVERT: A 676 LYS cc_start: 0.6194 (mttt) cc_final: 0.5418 (mttm) REVERT: A 692 GLU cc_start: 0.7879 (tt0) cc_final: 0.6924 (pp20) REVERT: A 734 ARG cc_start: 0.6072 (OUTLIER) cc_final: 0.4881 (ttp-170) REVERT: A 751 MET cc_start: 0.6996 (mmt) cc_final: 0.6439 (mmt) REVERT: A 799 GLU cc_start: 0.5471 (OUTLIER) cc_final: 0.4448 (mp0) REVERT: A 803 ASN cc_start: 0.5330 (OUTLIER) cc_final: 0.4898 (t0) REVERT: B 464 LEU cc_start: 0.8514 (OUTLIER) cc_final: 0.8241 (tp) REVERT: B 520 LYS cc_start: 0.8343 (OUTLIER) cc_final: 0.7953 (tttm) REVERT: B 561 PHE cc_start: 0.7206 (OUTLIER) cc_final: 0.6464 (m-10) REVERT: B 580 PHE cc_start: 0.6333 (OUTLIER) cc_final: 0.5747 (t80) REVERT: B 663 MET cc_start: 0.7233 (mmt) cc_final: 0.6966 (mmt) REVERT: B 692 GLU cc_start: 0.7605 (tt0) cc_final: 0.6979 (pp20) REVERT: B 722 PHE cc_start: 0.7132 (OUTLIER) cc_final: 0.6568 (m-80) REVERT: B 741 ARG cc_start: 0.5074 (OUTLIER) cc_final: 0.4338 (mtt90) REVERT: B 765 TYR cc_start: 0.5401 (m-80) cc_final: 0.5155 (m-80) REVERT: B 791 TYR cc_start: 0.5919 (OUTLIER) cc_final: 0.4064 (t80) REVERT: B 799 GLU cc_start: 0.3297 (tt0) cc_final: 0.2978 (mp0) REVERT: B 803 ASN cc_start: 0.6024 (OUTLIER) cc_final: 0.5613 (t0) REVERT: B 806 ASN cc_start: 0.4385 (OUTLIER) cc_final: 0.3945 (m-40) REVERT: C 353 LYS cc_start: 0.7256 (OUTLIER) cc_final: 0.6941 (pttt) REVERT: C 464 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8423 (tp) REVERT: C 520 LYS cc_start: 0.8344 (OUTLIER) cc_final: 0.8042 (tttm) REVERT: C 561 PHE cc_start: 0.7043 (OUTLIER) cc_final: 0.6720 (m-80) REVERT: C 579 TYR cc_start: 0.6000 (OUTLIER) cc_final: 0.5191 (p90) REVERT: C 594 PHE cc_start: 0.8133 (OUTLIER) cc_final: 0.7922 (t80) REVERT: C 607 LYS cc_start: 0.5780 (OUTLIER) cc_final: 0.5168 (mppt) REVERT: C 609 MET cc_start: 0.7729 (OUTLIER) cc_final: 0.6702 (tpp) REVERT: C 654 LEU cc_start: 0.8507 (OUTLIER) cc_final: 0.8280 (mt) REVERT: C 692 GLU cc_start: 0.7401 (OUTLIER) cc_final: 0.6907 (pp20) REVERT: C 734 ARG cc_start: 0.6295 (OUTLIER) cc_final: 0.5887 (ttp80) REVERT: C 736 ASP cc_start: 0.5453 (OUTLIER) cc_final: 0.4825 (t0) REVERT: C 741 ARG cc_start: 0.6238 (OUTLIER) cc_final: 0.5775 (mtt90) REVERT: C 766 LYS cc_start: 0.4949 (OUTLIER) cc_final: 0.4516 (mtpt) REVERT: C 774 LYS cc_start: 0.6736 (OUTLIER) cc_final: 0.6429 (mtpt) REVERT: C 791 TYR cc_start: 0.6126 (OUTLIER) cc_final: 0.5435 (t80) REVERT: C 799 GLU cc_start: 0.2485 (OUTLIER) cc_final: 0.2273 (mp0) REVERT: D 362 ILE cc_start: 0.8650 (OUTLIER) cc_final: 0.8245 (mm) REVERT: D 488 PHE cc_start: 0.7716 (OUTLIER) cc_final: 0.6395 (m-10) REVERT: D 515 ASN cc_start: 0.8249 (OUTLIER) cc_final: 0.7514 (t0) REVERT: D 573 TYR cc_start: 0.7023 (OUTLIER) cc_final: 0.6249 (m-10) REVERT: D 594 PHE cc_start: 0.8372 (OUTLIER) cc_final: 0.8014 (t80) REVERT: D 675 TYR cc_start: 0.5624 (OUTLIER) cc_final: 0.3414 (m-80) REVERT: D 676 LYS cc_start: 0.6194 (mttt) cc_final: 0.5420 (mttm) REVERT: D 692 GLU cc_start: 0.7869 (tt0) cc_final: 0.6960 (pp20) REVERT: D 734 ARG cc_start: 0.6099 (OUTLIER) cc_final: 0.4913 (ttp-170) REVERT: D 751 MET cc_start: 0.7043 (mmt) cc_final: 0.6489 (mmt) REVERT: D 799 GLU cc_start: 0.5056 (OUTLIER) cc_final: 0.3505 (mp0) REVERT: D 803 ASN cc_start: 0.5299 (OUTLIER) cc_final: 0.4871 (t0) REVERT: E 464 LEU cc_start: 0.8523 (OUTLIER) cc_final: 0.8264 (tp) REVERT: E 520 LYS cc_start: 0.8336 (OUTLIER) cc_final: 0.7948 (tttm) REVERT: E 561 PHE cc_start: 0.7233 (OUTLIER) cc_final: 0.6428 (m-10) REVERT: E 580 PHE cc_start: 0.6218 (OUTLIER) cc_final: 0.5639 (t80) REVERT: E 663 MET cc_start: 0.7540 (mmt) cc_final: 0.7242 (mmt) REVERT: E 692 GLU cc_start: 0.7618 (tt0) cc_final: 0.6964 (pp20) REVERT: E 741 ARG cc_start: 0.5119 (OUTLIER) cc_final: 0.4348 (mtt90) REVERT: E 791 TYR cc_start: 0.5900 (OUTLIER) cc_final: 0.4065 (t80) REVERT: E 803 ASN cc_start: 0.6093 (OUTLIER) cc_final: 0.5695 (t0) REVERT: E 806 ASN cc_start: 0.4395 (OUTLIER) cc_final: 0.3955 (m-40) REVERT: F 353 LYS cc_start: 0.7251 (OUTLIER) cc_final: 0.6934 (pttt) REVERT: F 520 LYS cc_start: 0.8327 (OUTLIER) cc_final: 0.8014 (tttm) REVERT: F 572 PHE cc_start: 0.8205 (OUTLIER) cc_final: 0.7934 (t80) REVERT: F 579 TYR cc_start: 0.5973 (OUTLIER) cc_final: 0.5323 (p90) REVERT: F 607 LYS cc_start: 0.5701 (OUTLIER) cc_final: 0.5127 (mppt) REVERT: F 609 MET cc_start: 0.7773 (OUTLIER) cc_final: 0.6522 (tpp) REVERT: F 617 GLN cc_start: 0.6820 (OUTLIER) cc_final: 0.6479 (tt0) REVERT: F 639 GLN cc_start: 0.4680 (OUTLIER) cc_final: 0.3811 (pt0) REVERT: F 654 LEU cc_start: 0.8479 (OUTLIER) cc_final: 0.8255 (mt) REVERT: F 676 LYS cc_start: 0.6925 (mttt) cc_final: 0.5927 (mttm) REVERT: F 692 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.6896 (pp20) REVERT: F 722 PHE cc_start: 0.7361 (OUTLIER) cc_final: 0.6671 (m-80) REVERT: F 734 ARG cc_start: 0.6173 (OUTLIER) cc_final: 0.5882 (ttp80) REVERT: F 736 ASP cc_start: 0.5294 (OUTLIER) cc_final: 0.4565 (t0) REVERT: F 741 ARG cc_start: 0.5836 (OUTLIER) cc_final: 0.5387 (mtt90) REVERT: F 766 LYS cc_start: 0.5008 (OUTLIER) cc_final: 0.4574 (mtpt) REVERT: F 791 TYR cc_start: 0.6131 (OUTLIER) cc_final: 0.5365 (t80) REVERT: F 803 ASN cc_start: 0.5791 (OUTLIER) cc_final: 0.5555 (t0) outliers start: 627 outliers final: 493 residues processed: 722 average time/residue: 0.1516 time to fit residues: 180.7850 Evaluate side-chains 688 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 562 poor density : 126 time to evaluate : 0.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 415 VAL Chi-restraints excluded: chain A residue 421 VAL Chi-restraints excluded: chain A residue 423 ASN Chi-restraints excluded: chain A residue 445 THR Chi-restraints excluded: chain A residue 451 THR Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 465 LYS Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 472 ASN Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 488 PHE Chi-restraints excluded: chain A residue 496 ASN Chi-restraints excluded: chain A residue 497 ILE Chi-restraints excluded: chain A residue 505 THR Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 515 ASN Chi-restraints excluded: chain A residue 519 VAL Chi-restraints excluded: chain A residue 520 LYS Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 542 ILE Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 553 SER Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 567 LEU Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 579 TYR Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 594 PHE Chi-restraints excluded: chain A residue 600 GLU Chi-restraints excluded: chain A residue 607 LYS Chi-restraints excluded: chain A residue 610 PHE Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 624 SER Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 639 GLN Chi-restraints excluded: chain A residue 646 VAL Chi-restraints excluded: chain A residue 654 LEU Chi-restraints excluded: chain A residue 668 ILE Chi-restraints excluded: chain A residue 669 ASP Chi-restraints excluded: chain A residue 670 SER Chi-restraints excluded: chain A residue 675 TYR Chi-restraints excluded: chain A residue 679 ILE Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 690 ASN Chi-restraints excluded: chain A residue 691 THR Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 732 ASN Chi-restraints excluded: chain A residue 734 ARG Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 742 ASN Chi-restraints excluded: chain A residue 746 ILE Chi-restraints excluded: chain A residue 773 TRP Chi-restraints excluded: chain A residue 787 ILE Chi-restraints excluded: chain A residue 791 TYR Chi-restraints excluded: chain A residue 794 ASN Chi-restraints excluded: chain A residue 796 THR Chi-restraints excluded: chain A residue 799 GLU Chi-restraints excluded: chain A residue 803 ASN Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 379 LEU Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 382 ASN Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 410 THR Chi-restraints excluded: chain B residue 412 ASN Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 421 VAL Chi-restraints excluded: chain B residue 423 ASN Chi-restraints excluded: chain B residue 425 VAL Chi-restraints excluded: chain B residue 451 THR Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 464 LEU Chi-restraints excluded: chain B residue 465 LYS Chi-restraints excluded: chain B residue 466 VAL Chi-restraints excluded: chain B residue 467 ASP Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 483 PHE Chi-restraints excluded: chain B residue 488 PHE Chi-restraints excluded: chain B residue 496 ASN Chi-restraints excluded: chain B residue 502 THR Chi-restraints excluded: chain B residue 505 THR Chi-restraints excluded: chain B residue 509 VAL Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 520 LYS Chi-restraints excluded: chain B residue 521 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 534 GLU Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 565 GLU Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 580 PHE Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 594 PHE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 610 PHE Chi-restraints excluded: chain B residue 620 VAL Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 636 ILE Chi-restraints excluded: chain B residue 639 GLN Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 646 VAL Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 668 ILE Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 670 SER Chi-restraints excluded: chain B residue 672 THR Chi-restraints excluded: chain B residue 687 LEU Chi-restraints excluded: chain B residue 690 ASN Chi-restraints excluded: chain B residue 691 THR Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 721 GLN Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 737 THR Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 741 ARG Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 751 MET Chi-restraints excluded: chain B residue 753 ILE Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 773 TRP Chi-restraints excluded: chain B residue 774 LYS Chi-restraints excluded: chain B residue 787 ILE Chi-restraints excluded: chain B residue 791 TYR Chi-restraints excluded: chain B residue 794 ASN Chi-restraints excluded: chain B residue 796 THR Chi-restraints excluded: chain B residue 803 ASN Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain C residue 340 GLN Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain C residue 348 PRO Chi-restraints excluded: chain C residue 353 LYS Chi-restraints excluded: chain C residue 361 ARG Chi-restraints excluded: chain C residue 362 ILE Chi-restraints excluded: chain C residue 364 THR Chi-restraints excluded: chain C residue 370 ILE Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 376 LYS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 410 THR Chi-restraints excluded: chain C residue 412 ASN Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 451 THR Chi-restraints excluded: chain C residue 456 ILE Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 464 LEU Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 488 PHE Chi-restraints excluded: chain C residue 492 THR Chi-restraints excluded: chain C residue 496 ASN Chi-restraints excluded: chain C residue 497 ILE Chi-restraints excluded: chain C residue 502 THR Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 520 LYS Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 536 ILE Chi-restraints excluded: chain C residue 544 THR Chi-restraints excluded: chain C residue 545 VAL Chi-restraints excluded: chain C residue 551 THR Chi-restraints excluded: chain C residue 561 PHE Chi-restraints excluded: chain C residue 563 SER Chi-restraints excluded: chain C residue 567 LEU Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 579 TYR Chi-restraints excluded: chain C residue 580 PHE Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 594 PHE Chi-restraints excluded: chain C residue 597 SER Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 607 LYS Chi-restraints excluded: chain C residue 609 MET Chi-restraints excluded: chain C residue 610 PHE Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 654 LEU Chi-restraints excluded: chain C residue 668 ILE Chi-restraints excluded: chain C residue 669 ASP Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 679 ILE Chi-restraints excluded: chain C residue 687 LEU Chi-restraints excluded: chain C residue 691 THR Chi-restraints excluded: chain C residue 692 GLU Chi-restraints excluded: chain C residue 694 VAL Chi-restraints excluded: chain C residue 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 734 ARG Chi-restraints excluded: chain C residue 736 ASP Chi-restraints excluded: chain C residue 737 THR Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 741 ARG Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain C residue 751 MET Chi-restraints excluded: chain C residue 753 ILE Chi-restraints excluded: chain C residue 758 MET Chi-restraints excluded: chain C residue 760 ASN Chi-restraints excluded: chain C residue 766 LYS Chi-restraints excluded: chain C residue 773 TRP Chi-restraints excluded: chain C residue 774 LYS Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 791 TYR Chi-restraints excluded: chain C residue 794 ASN Chi-restraints excluded: chain C residue 796 THR Chi-restraints excluded: chain C residue 799 GLU Chi-restraints excluded: chain C residue 805 THR Chi-restraints excluded: chain C residue 806 ASN Chi-restraints excluded: chain C residue 809 THR Chi-restraints excluded: chain D residue 345 ILE Chi-restraints excluded: chain D residue 348 PRO Chi-restraints excluded: chain D residue 354 ASP Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 364 THR Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 375 PHE Chi-restraints excluded: chain D residue 379 LEU Chi-restraints excluded: chain D residue 382 ASN Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 410 THR Chi-restraints excluded: chain D residue 413 ILE Chi-restraints excluded: chain D residue 415 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 423 ASN Chi-restraints excluded: chain D residue 445 THR Chi-restraints excluded: chain D residue 451 THR Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 466 VAL Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 472 ASN Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 488 PHE Chi-restraints excluded: chain D residue 496 ASN Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 509 VAL Chi-restraints excluded: chain D residue 515 ASN Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain D residue 520 LYS Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 526 VAL Chi-restraints excluded: chain D residue 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 567 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 573 TYR Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 579 TYR Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 594 PHE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 610 PHE Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 624 SER Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 639 GLN Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 654 LEU Chi-restraints excluded: chain D residue 668 ILE Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 675 TYR Chi-restraints excluded: chain D residue 679 ILE Chi-restraints excluded: chain D residue 687 LEU Chi-restraints excluded: chain D residue 691 THR Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 710 THR Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 732 ASN Chi-restraints excluded: chain D residue 734 ARG Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 746 ILE Chi-restraints excluded: chain D residue 758 MET Chi-restraints excluded: chain D residue 773 TRP Chi-restraints excluded: chain D residue 787 ILE Chi-restraints excluded: chain D residue 791 TYR Chi-restraints excluded: chain D residue 794 ASN Chi-restraints excluded: chain D residue 796 THR Chi-restraints excluded: chain D residue 799 GLU Chi-restraints excluded: chain D residue 803 ASN Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 345 ILE Chi-restraints excluded: chain E residue 348 PRO Chi-restraints excluded: chain E residue 353 LYS Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 364 THR Chi-restraints excluded: chain E residue 375 PHE Chi-restraints excluded: chain E residue 378 SER Chi-restraints excluded: chain E residue 379 LEU Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 382 ASN Chi-restraints excluded: chain E residue 388 ILE Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 410 THR Chi-restraints excluded: chain E residue 412 ASN Chi-restraints excluded: chain E residue 413 ILE Chi-restraints excluded: chain E residue 415 VAL Chi-restraints excluded: chain E residue 421 VAL Chi-restraints excluded: chain E residue 423 ASN Chi-restraints excluded: chain E residue 425 VAL Chi-restraints excluded: chain E residue 451 THR Chi-restraints excluded: chain E residue 458 LEU Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 464 LEU Chi-restraints excluded: chain E residue 465 LYS Chi-restraints excluded: chain E residue 466 VAL Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 470 THR Chi-restraints excluded: chain E residue 483 PHE Chi-restraints excluded: chain E residue 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 502 THR Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 509 VAL Chi-restraints excluded: chain E residue 515 ASN Chi-restraints excluded: chain E residue 519 VAL Chi-restraints excluded: chain E residue 520 LYS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 524 VAL Chi-restraints excluded: chain E residue 526 VAL Chi-restraints excluded: chain E residue 534 GLU Chi-restraints excluded: chain E residue 544 THR Chi-restraints excluded: chain E residue 545 VAL Chi-restraints excluded: chain E residue 561 PHE Chi-restraints excluded: chain E residue 563 SER Chi-restraints excluded: chain E residue 565 GLU Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 575 SER Chi-restraints excluded: chain E residue 580 PHE Chi-restraints excluded: chain E residue 585 ILE Chi-restraints excluded: chain E residue 594 PHE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 605 THR Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 645 LEU Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 653 THR Chi-restraints excluded: chain E residue 666 ASN Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 669 ASP Chi-restraints excluded: chain E residue 670 SER Chi-restraints excluded: chain E residue 672 THR Chi-restraints excluded: chain E residue 687 LEU Chi-restraints excluded: chain E residue 690 ASN Chi-restraints excluded: chain E residue 691 THR Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 737 THR Chi-restraints excluded: chain E residue 739 VAL Chi-restraints excluded: chain E residue 741 ARG Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain E residue 751 MET Chi-restraints excluded: chain E residue 753 ILE Chi-restraints excluded: chain E residue 759 VAL Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 773 TRP Chi-restraints excluded: chain E residue 774 LYS Chi-restraints excluded: chain E residue 787 ILE Chi-restraints excluded: chain E residue 791 TYR Chi-restraints excluded: chain E residue 794 ASN Chi-restraints excluded: chain E residue 796 THR Chi-restraints excluded: chain E residue 803 ASN Chi-restraints excluded: chain E residue 806 ASN Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain F residue 340 GLN Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 345 ILE Chi-restraints excluded: chain F residue 348 PRO Chi-restraints excluded: chain F residue 353 LYS Chi-restraints excluded: chain F residue 361 ARG Chi-restraints excluded: chain F residue 362 ILE Chi-restraints excluded: chain F residue 364 THR Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 375 PHE Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 407 GLU Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 412 ASN Chi-restraints excluded: chain F residue 421 VAL Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 456 ILE Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 472 ASN Chi-restraints excluded: chain F residue 483 PHE Chi-restraints excluded: chain F residue 488 PHE Chi-restraints excluded: chain F residue 492 THR Chi-restraints excluded: chain F residue 496 ASN Chi-restraints excluded: chain F residue 497 ILE Chi-restraints excluded: chain F residue 502 THR Chi-restraints excluded: chain F residue 505 THR Chi-restraints excluded: chain F residue 514 ILE Chi-restraints excluded: chain F residue 515 ASN Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 520 LYS Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 526 VAL Chi-restraints excluded: chain F residue 536 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 561 PHE Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 567 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 572 PHE Chi-restraints excluded: chain F residue 575 SER Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 580 PHE Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 597 SER Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 607 LYS Chi-restraints excluded: chain F residue 609 MET Chi-restraints excluded: chain F residue 610 PHE Chi-restraints excluded: chain F residue 617 GLN Chi-restraints excluded: chain F residue 622 ASP Chi-restraints excluded: chain F residue 624 SER Chi-restraints excluded: chain F residue 636 ILE Chi-restraints excluded: chain F residue 639 GLN Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 668 ILE Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 SER Chi-restraints excluded: chain F residue 679 ILE Chi-restraints excluded: chain F residue 687 LEU Chi-restraints excluded: chain F residue 691 THR Chi-restraints excluded: chain F residue 692 GLU Chi-restraints excluded: chain F residue 694 VAL Chi-restraints excluded: chain F residue 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 714 SER Chi-restraints excluded: chain F residue 722 PHE Chi-restraints excluded: chain F residue 732 ASN Chi-restraints excluded: chain F residue 734 ARG Chi-restraints excluded: chain F residue 736 ASP Chi-restraints excluded: chain F residue 737 THR Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 741 ARG Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 751 MET Chi-restraints excluded: chain F residue 753 ILE Chi-restraints excluded: chain F residue 758 MET Chi-restraints excluded: chain F residue 760 ASN Chi-restraints excluded: chain F residue 766 LYS Chi-restraints excluded: chain F residue 773 TRP Chi-restraints excluded: chain F residue 774 LYS Chi-restraints excluded: chain F residue 786 LYS Chi-restraints excluded: chain F residue 787 ILE Chi-restraints excluded: chain F residue 791 TYR Chi-restraints excluded: chain F residue 794 ASN Chi-restraints excluded: chain F residue 796 THR Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Chi-restraints excluded: chain F residue 809 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 9.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 340 GLN ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 496 ASN ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 617 GLN ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 721 GLN C 731 ASN ** C 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 340 GLN ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 408 ASN ** D 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 382 ASN ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 496 ASN ** E 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN ** F 732 ASN ** 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 = 0.4061 r_free = 0.4061 target = 0.108358 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3831 r_free = 0.3831 target = 0.096735 restraints weight = 148119.347| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.096914 restraints weight = 107547.533| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3835 r_free = 0.3835 target = 0.096962 restraints weight = 101028.846| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.097132 restraints weight = 87141.737| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.097198 restraints weight = 80059.188| |-----------------------------------------------------------------------------| r_work (final): 0.3719 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6922 moved from start: 0.6429 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.190 28440 Z= 1.394 Angle : 2.958 24.630 38808 Z= 1.447 Chirality : 0.137 0.849 4710 Planarity : 0.016 0.179 5214 Dihedral : 16.577 59.969 4338 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 84.03 Ramachandran Plot: Outliers : 0.96 % Allowed : 36.91 % Favored : 62.13 % Rotamer: Outliers : 27.51 % Allowed : 30.40 % Favored : 42.09 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 8.32 % 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 aren not related in a simple way. whole: -7.16 (0.10), residues: 2820 helix: -4.87 (0.14), residues: 138 sheet: -4.32 (0.15), residues: 822 loop : -5.31 (0.09), residues: 1860 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.025 0.003 ARG D 361 TYR 0.079 0.009 TYR D 579 PHE 0.093 0.011 PHE D 610 TRP 0.027 0.009 TRP A 577 HIS 0.016 0.005 HIS C 531 Details of bonding type rmsd covalent geometry : bond 0.02959 (28434) covalent geometry : angle 2.95596 (38796) SS BOND : bond 0.05832 ( 6) SS BOND : angle 6.73979 ( 12) hydrogen bonds : bond 0.14300 ( 264) hydrogen bonds : angle 12.35196 ( 702) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 777 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 647 poor density : 130 time to evaluate : 0.783 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8657 (OUTLIER) cc_final: 0.8234 (mm) REVERT: A 488 PHE cc_start: 0.7822 (OUTLIER) cc_final: 0.6574 (m-10) REVERT: A 515 ASN cc_start: 0.8370 (OUTLIER) cc_final: 0.8078 (t0) REVERT: A 573 TYR cc_start: 0.7108 (OUTLIER) cc_final: 0.6342 (m-10) REVERT: A 594 PHE cc_start: 0.8477 (OUTLIER) cc_final: 0.7999 (t80) REVERT: A 675 TYR cc_start: 0.5657 (OUTLIER) cc_final: 0.3464 (m-80) REVERT: A 676 LYS cc_start: 0.6209 (mttt) cc_final: 0.5444 (mttm) REVERT: A 692 GLU cc_start: 0.7877 (tt0) cc_final: 0.6921 (pp20) REVERT: A 703 TYR cc_start: 0.4529 (OUTLIER) cc_final: 0.3883 (m-10) REVERT: A 734 ARG cc_start: 0.6052 (OUTLIER) cc_final: 0.4892 (ttp-170) REVERT: A 751 MET cc_start: 0.6993 (mmt) cc_final: 0.6468 (mmt) REVERT: A 799 GLU cc_start: 0.5203 (OUTLIER) cc_final: 0.4115 (mp0) REVERT: A 803 ASN cc_start: 0.5300 (OUTLIER) cc_final: 0.4860 (t0) REVERT: B 464 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.8256 (tp) REVERT: B 520 LYS cc_start: 0.8345 (OUTLIER) cc_final: 0.7947 (tttm) REVERT: B 561 PHE cc_start: 0.7234 (OUTLIER) cc_final: 0.6534 (m-10) REVERT: B 572 PHE cc_start: 0.8008 (OUTLIER) cc_final: 0.7633 (t80) REVERT: B 580 PHE cc_start: 0.6447 (OUTLIER) cc_final: 0.5811 (t80) REVERT: B 663 MET cc_start: 0.7519 (mmt) cc_final: 0.7225 (mmt) REVERT: B 692 GLU cc_start: 0.7682 (tt0) cc_final: 0.6996 (pp20) REVERT: B 722 PHE cc_start: 0.7109 (OUTLIER) cc_final: 0.6524 (m-80) REVERT: B 741 ARG cc_start: 0.5201 (OUTLIER) cc_final: 0.4570 (mtt90) REVERT: B 765 TYR cc_start: 0.5478 (m-80) cc_final: 0.5005 (m-80) REVERT: B 791 TYR cc_start: 0.5977 (OUTLIER) cc_final: 0.4084 (t80) REVERT: B 803 ASN cc_start: 0.6124 (OUTLIER) cc_final: 0.5911 (t0) REVERT: B 806 ASN cc_start: 0.4336 (OUTLIER) cc_final: 0.4017 (m-40) REVERT: C 353 LYS cc_start: 0.7277 (OUTLIER) cc_final: 0.7006 (pttt) REVERT: C 464 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.8442 (tp) REVERT: C 520 LYS cc_start: 0.8385 (OUTLIER) cc_final: 0.8079 (tttm) REVERT: C 561 PHE cc_start: 0.7108 (OUTLIER) cc_final: 0.6797 (m-80) REVERT: C 579 TYR cc_start: 0.5970 (OUTLIER) cc_final: 0.5445 (p90) REVERT: C 607 LYS cc_start: 0.5831 (OUTLIER) cc_final: 0.5227 (mppt) REVERT: C 609 MET cc_start: 0.7797 (OUTLIER) cc_final: 0.6842 (tpp) REVERT: C 654 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8289 (mt) REVERT: C 676 LYS cc_start: 0.6786 (mttt) cc_final: 0.5884 (mttm) REVERT: C 692 GLU cc_start: 0.7406 (OUTLIER) cc_final: 0.6911 (pp20) REVERT: C 734 ARG cc_start: 0.6369 (OUTLIER) cc_final: 0.6074 (ttp80) REVERT: C 736 ASP cc_start: 0.5238 (OUTLIER) cc_final: 0.4445 (t0) REVERT: C 741 ARG cc_start: 0.6042 (OUTLIER) cc_final: 0.5645 (mtt90) REVERT: C 766 LYS cc_start: 0.4921 (OUTLIER) cc_final: 0.4506 (mtpt) REVERT: C 774 LYS cc_start: 0.6739 (OUTLIER) cc_final: 0.6429 (mtpt) REVERT: C 791 TYR cc_start: 0.6124 (OUTLIER) cc_final: 0.5425 (t80) REVERT: C 799 GLU cc_start: 0.2471 (OUTLIER) cc_final: 0.2267 (mp0) REVERT: C 803 ASN cc_start: 0.5600 (OUTLIER) cc_final: 0.5368 (t0) REVERT: D 362 ILE cc_start: 0.8697 (OUTLIER) cc_final: 0.8317 (mm) REVERT: D 488 PHE cc_start: 0.7785 (OUTLIER) cc_final: 0.6564 (m-10) REVERT: D 515 ASN cc_start: 0.8291 (OUTLIER) cc_final: 0.7849 (t0) REVERT: D 541 ARG cc_start: 0.6863 (OUTLIER) cc_final: 0.6632 (ttm170) REVERT: D 573 TYR cc_start: 0.7099 (OUTLIER) cc_final: 0.6349 (m-10) REVERT: D 594 PHE cc_start: 0.8461 (OUTLIER) cc_final: 0.7990 (t80) REVERT: D 675 TYR cc_start: 0.5616 (OUTLIER) cc_final: 0.3409 (m-80) REVERT: D 676 LYS cc_start: 0.6199 (mttt) cc_final: 0.5441 (mttm) REVERT: D 692 GLU cc_start: 0.7870 (tt0) cc_final: 0.6929 (pp20) REVERT: D 703 TYR cc_start: 0.4588 (OUTLIER) cc_final: 0.3914 (m-10) REVERT: D 734 ARG cc_start: 0.6026 (OUTLIER) cc_final: 0.4893 (ttp-170) REVERT: D 751 MET cc_start: 0.6987 (mmt) cc_final: 0.6470 (mmt) REVERT: D 799 GLU cc_start: 0.5145 (OUTLIER) cc_final: 0.3495 (mp0) REVERT: D 803 ASN cc_start: 0.5288 (OUTLIER) cc_final: 0.4854 (t0) REVERT: E 464 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8261 (tp) REVERT: E 520 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.7945 (tttm) REVERT: E 561 PHE cc_start: 0.7257 (OUTLIER) cc_final: 0.6414 (m-10) REVERT: E 580 PHE cc_start: 0.6251 (OUTLIER) cc_final: 0.5694 (t80) REVERT: E 663 MET cc_start: 0.7265 (mmt) cc_final: 0.6992 (mmt) REVERT: E 692 GLU cc_start: 0.7676 (tt0) cc_final: 0.6995 (pp20) REVERT: E 741 ARG cc_start: 0.5212 (OUTLIER) cc_final: 0.4541 (mtt90) REVERT: E 791 TYR cc_start: 0.5953 (OUTLIER) cc_final: 0.3968 (t80) REVERT: E 803 ASN cc_start: 0.6191 (OUTLIER) cc_final: 0.5951 (t0) REVERT: E 806 ASN cc_start: 0.4368 (OUTLIER) cc_final: 0.4036 (m-40) REVERT: F 353 LYS cc_start: 0.7273 (OUTLIER) cc_final: 0.7004 (pttt) REVERT: F 520 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.8064 (tttm) REVERT: F 572 PHE cc_start: 0.8246 (OUTLIER) cc_final: 0.8005 (t80) REVERT: F 607 LYS cc_start: 0.5732 (OUTLIER) cc_final: 0.5163 (mppt) REVERT: F 609 MET cc_start: 0.7799 (OUTLIER) cc_final: 0.6590 (tpp) REVERT: F 617 GLN cc_start: 0.6211 (OUTLIER) cc_final: 0.5854 (tt0) REVERT: F 639 GLN cc_start: 0.4639 (OUTLIER) cc_final: 0.3759 (pt0) REVERT: F 654 LEU cc_start: 0.8483 (OUTLIER) cc_final: 0.8257 (mt) REVERT: F 676 LYS cc_start: 0.6925 (mttt) cc_final: 0.5932 (mttm) REVERT: F 692 GLU cc_start: 0.7397 (OUTLIER) cc_final: 0.6892 (pp20) REVERT: F 736 ASP cc_start: 0.5182 (OUTLIER) cc_final: 0.4292 (t0) REVERT: F 741 ARG cc_start: 0.5779 (OUTLIER) cc_final: 0.5360 (mtt90) REVERT: F 766 LYS cc_start: 0.4946 (OUTLIER) cc_final: 0.4514 (mtpt) REVERT: F 774 LYS cc_start: 0.6745 (OUTLIER) cc_final: 0.6453 (mtpt) REVERT: F 791 TYR cc_start: 0.6115 (OUTLIER) cc_final: 0.5559 (t80) REVERT: F 799 GLU cc_start: 0.4201 (OUTLIER) cc_final: 0.2173 (mp0) REVERT: F 803 ASN cc_start: 0.5652 (OUTLIER) cc_final: 0.5403 (t0) outliers start: 647 outliers final: 520 residues processed: 741 average time/residue: 0.1618 time to fit residues: 196.2413 Evaluate side-chains 718 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 592 poor density : 126 time to evaluate : 0.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 340 GLN Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 415 VAL Chi-restraints excluded: chain A residue 421 VAL Chi-restraints excluded: chain A residue 423 ASN Chi-restraints excluded: chain A residue 445 THR Chi-restraints excluded: chain A residue 451 THR Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 465 LYS Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 472 ASN Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 488 PHE Chi-restraints excluded: chain A residue 492 THR Chi-restraints excluded: chain A residue 496 ASN Chi-restraints excluded: chain A residue 497 ILE Chi-restraints excluded: chain A residue 505 THR Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 515 ASN Chi-restraints excluded: chain A residue 519 VAL Chi-restraints excluded: chain A residue 520 LYS Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 542 ILE Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 553 SER Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 567 LEU Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 579 TYR Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 594 PHE Chi-restraints excluded: chain A residue 600 GLU Chi-restraints excluded: chain A residue 610 PHE Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 624 SER Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 639 GLN Chi-restraints excluded: chain A residue 645 LEU Chi-restraints excluded: chain A residue 646 VAL Chi-restraints excluded: chain A residue 654 LEU Chi-restraints excluded: chain A residue 668 ILE Chi-restraints excluded: chain A residue 669 ASP Chi-restraints excluded: chain A residue 670 SER Chi-restraints excluded: chain A residue 672 THR Chi-restraints excluded: chain A residue 675 TYR Chi-restraints excluded: chain A residue 679 ILE Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 690 ASN Chi-restraints excluded: chain A residue 691 THR Chi-restraints excluded: chain A residue 703 TYR Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 732 ASN Chi-restraints excluded: chain A residue 734 ARG Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 742 ASN Chi-restraints excluded: chain A residue 746 ILE Chi-restraints excluded: chain A residue 758 MET Chi-restraints excluded: chain A residue 769 ILE Chi-restraints excluded: chain A residue 773 TRP Chi-restraints excluded: chain A residue 787 ILE Chi-restraints excluded: chain A residue 791 TYR Chi-restraints excluded: chain A residue 794 ASN Chi-restraints excluded: chain A residue 796 THR Chi-restraints excluded: chain A residue 799 GLU Chi-restraints excluded: chain A residue 803 ASN Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 379 LEU Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 382 ASN Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 410 THR Chi-restraints excluded: chain B residue 412 ASN Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 421 VAL Chi-restraints excluded: chain B residue 423 ASN Chi-restraints excluded: chain B residue 425 VAL Chi-restraints excluded: chain B residue 451 THR Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 464 LEU Chi-restraints excluded: chain B residue 465 LYS Chi-restraints excluded: chain B residue 466 VAL Chi-restraints excluded: chain B residue 467 ASP Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 483 PHE Chi-restraints excluded: chain B residue 488 PHE Chi-restraints excluded: chain B residue 496 ASN Chi-restraints excluded: chain B residue 502 THR Chi-restraints excluded: chain B residue 505 THR Chi-restraints excluded: chain B residue 509 VAL Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 520 LYS Chi-restraints excluded: chain B residue 521 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 534 GLU Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 572 PHE Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 580 PHE Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 594 PHE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 610 PHE Chi-restraints excluded: chain B residue 618 ASN Chi-restraints excluded: chain B residue 620 VAL Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 636 ILE Chi-restraints excluded: chain B residue 639 GLN Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 646 VAL Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 668 ILE Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 670 SER Chi-restraints excluded: chain B residue 672 THR Chi-restraints excluded: chain B residue 687 LEU Chi-restraints excluded: chain B residue 690 ASN Chi-restraints excluded: chain B residue 691 THR Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 721 GLN Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 737 THR Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 741 ARG Chi-restraints excluded: chain B residue 742 ASN Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 751 MET Chi-restraints excluded: chain B residue 753 ILE Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 773 TRP Chi-restraints excluded: chain B residue 774 LYS Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 787 ILE Chi-restraints excluded: chain B residue 791 TYR Chi-restraints excluded: chain B residue 794 ASN Chi-restraints excluded: chain B residue 796 THR Chi-restraints excluded: chain B residue 803 ASN Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain C residue 340 GLN Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain C residue 348 PRO Chi-restraints excluded: chain C residue 353 LYS Chi-restraints excluded: chain C residue 361 ARG Chi-restraints excluded: chain C residue 362 ILE Chi-restraints excluded: chain C residue 364 THR Chi-restraints excluded: chain C residue 370 ILE Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 376 LYS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 410 THR Chi-restraints excluded: chain C residue 412 ASN Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 451 THR Chi-restraints excluded: chain C residue 456 ILE Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 464 LEU Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 488 PHE Chi-restraints excluded: chain C residue 492 THR Chi-restraints excluded: chain C residue 496 ASN Chi-restraints excluded: chain C residue 497 ILE Chi-restraints excluded: chain C residue 502 THR Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 520 LYS Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 536 ILE Chi-restraints excluded: chain C residue 544 THR Chi-restraints excluded: chain C residue 545 VAL Chi-restraints excluded: chain C residue 551 THR Chi-restraints excluded: chain C residue 552 ARG Chi-restraints excluded: chain C residue 561 PHE Chi-restraints excluded: chain C residue 563 SER Chi-restraints excluded: chain C residue 567 LEU Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 579 TYR Chi-restraints excluded: chain C residue 580 PHE Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 591 THR Chi-restraints excluded: chain C residue 597 SER Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 607 LYS Chi-restraints excluded: chain C residue 609 MET Chi-restraints excluded: chain C residue 610 PHE Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 654 LEU Chi-restraints excluded: chain C residue 668 ILE Chi-restraints excluded: chain C residue 669 ASP Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 679 ILE Chi-restraints excluded: chain C residue 687 LEU Chi-restraints excluded: chain C residue 691 THR Chi-restraints excluded: chain C residue 692 GLU Chi-restraints excluded: chain C residue 694 VAL Chi-restraints excluded: chain C residue 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 721 GLN Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 732 ASN Chi-restraints excluded: chain C residue 734 ARG Chi-restraints excluded: chain C residue 736 ASP Chi-restraints excluded: chain C residue 737 THR Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 741 ARG Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain C residue 751 MET Chi-restraints excluded: chain C residue 753 ILE Chi-restraints excluded: chain C residue 758 MET Chi-restraints excluded: chain C residue 760 ASN Chi-restraints excluded: chain C residue 766 LYS Chi-restraints excluded: chain C residue 773 TRP Chi-restraints excluded: chain C residue 774 LYS Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 791 TYR Chi-restraints excluded: chain C residue 794 ASN Chi-restraints excluded: chain C residue 796 THR Chi-restraints excluded: chain C residue 799 GLU Chi-restraints excluded: chain C residue 803 ASN Chi-restraints excluded: chain C residue 805 THR Chi-restraints excluded: chain C residue 806 ASN Chi-restraints excluded: chain C residue 809 THR Chi-restraints excluded: chain D residue 340 GLN Chi-restraints excluded: chain D residue 345 ILE Chi-restraints excluded: chain D residue 348 PRO Chi-restraints excluded: chain D residue 354 ASP Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 364 THR Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 375 PHE Chi-restraints excluded: chain D residue 379 LEU Chi-restraints excluded: chain D residue 382 ASN Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 410 THR Chi-restraints excluded: chain D residue 413 ILE Chi-restraints excluded: chain D residue 415 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 423 ASN Chi-restraints excluded: chain D residue 445 THR Chi-restraints excluded: chain D residue 451 THR Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 466 VAL Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 472 ASN Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 488 PHE Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 496 ASN Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 509 VAL Chi-restraints excluded: chain D residue 515 ASN Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain D residue 520 LYS Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 526 VAL Chi-restraints excluded: chain D residue 541 ARG Chi-restraints excluded: chain D residue 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 567 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 573 TYR Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 579 TYR Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 594 PHE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 624 SER Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 639 GLN Chi-restraints excluded: chain D residue 645 LEU Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 654 LEU Chi-restraints excluded: chain D residue 668 ILE Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 672 THR Chi-restraints excluded: chain D residue 675 TYR Chi-restraints excluded: chain D residue 679 ILE Chi-restraints excluded: chain D residue 687 LEU Chi-restraints excluded: chain D residue 690 ASN Chi-restraints excluded: chain D residue 691 THR Chi-restraints excluded: chain D residue 703 TYR Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 710 THR Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 732 ASN Chi-restraints excluded: chain D residue 734 ARG Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 742 ASN Chi-restraints excluded: chain D residue 746 ILE Chi-restraints excluded: chain D residue 769 ILE Chi-restraints excluded: chain D residue 773 TRP Chi-restraints excluded: chain D residue 787 ILE Chi-restraints excluded: chain D residue 791 TYR Chi-restraints excluded: chain D residue 794 ASN Chi-restraints excluded: chain D residue 796 THR Chi-restraints excluded: chain D residue 799 GLU Chi-restraints excluded: chain D residue 803 ASN Chi-restraints excluded: chain D residue 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 345 ILE Chi-restraints excluded: chain E residue 348 PRO Chi-restraints excluded: chain E residue 353 LYS Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 364 THR Chi-restraints excluded: chain E residue 375 PHE Chi-restraints excluded: chain E residue 378 SER Chi-restraints excluded: chain E residue 379 LEU Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 382 ASN Chi-restraints excluded: chain E residue 388 ILE Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 407 GLU Chi-restraints excluded: chain E residue 410 THR Chi-restraints excluded: chain E residue 412 ASN Chi-restraints excluded: chain E residue 413 ILE Chi-restraints excluded: chain E residue 415 VAL Chi-restraints excluded: chain E residue 421 VAL Chi-restraints excluded: chain E residue 423 ASN Chi-restraints excluded: chain E residue 425 VAL Chi-restraints excluded: chain E residue 451 THR Chi-restraints excluded: chain E residue 458 LEU Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 464 LEU Chi-restraints excluded: chain E residue 465 LYS Chi-restraints excluded: chain E residue 466 VAL Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 470 THR Chi-restraints excluded: chain E residue 483 PHE Chi-restraints excluded: chain E residue 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 502 THR Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 509 VAL Chi-restraints excluded: chain E residue 515 ASN Chi-restraints excluded: chain E residue 519 VAL Chi-restraints excluded: chain E residue 520 LYS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 524 VAL Chi-restraints excluded: chain E residue 526 VAL Chi-restraints excluded: chain E residue 534 GLU Chi-restraints excluded: chain E residue 544 THR Chi-restraints excluded: chain E residue 545 VAL Chi-restraints excluded: chain E residue 561 PHE Chi-restraints excluded: chain E residue 563 SER Chi-restraints excluded: chain E residue 565 GLU Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 575 SER Chi-restraints excluded: chain E residue 580 PHE Chi-restraints excluded: chain E residue 585 ILE Chi-restraints excluded: chain E residue 594 PHE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 645 LEU Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 653 THR Chi-restraints excluded: chain E residue 666 ASN Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 669 ASP Chi-restraints excluded: chain E residue 670 SER Chi-restraints excluded: chain E residue 672 THR Chi-restraints excluded: chain E residue 687 LEU Chi-restraints excluded: chain E residue 690 ASN Chi-restraints excluded: chain E residue 691 THR Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 733 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 737 THR Chi-restraints excluded: chain E residue 739 VAL Chi-restraints excluded: chain E residue 741 ARG Chi-restraints excluded: chain E residue 742 ASN Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain E residue 751 MET Chi-restraints excluded: chain E residue 753 ILE Chi-restraints excluded: chain E residue 759 VAL Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 773 TRP Chi-restraints excluded: chain E residue 774 LYS Chi-restraints excluded: chain E residue 787 ILE Chi-restraints excluded: chain E residue 791 TYR Chi-restraints excluded: chain E residue 794 ASN Chi-restraints excluded: chain E residue 796 THR Chi-restraints excluded: chain E residue 803 ASN Chi-restraints excluded: chain E residue 806 ASN Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain F residue 340 GLN Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 345 ILE Chi-restraints excluded: chain F residue 348 PRO Chi-restraints excluded: chain F residue 353 LYS Chi-restraints excluded: chain F residue 361 ARG Chi-restraints excluded: chain F residue 362 ILE Chi-restraints excluded: chain F residue 364 THR Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 375 PHE Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 407 GLU Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 412 ASN Chi-restraints excluded: chain F residue 421 VAL Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 456 ILE Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 472 ASN Chi-restraints excluded: chain F residue 483 PHE Chi-restraints excluded: chain F residue 488 PHE Chi-restraints excluded: chain F residue 492 THR Chi-restraints excluded: chain F residue 496 ASN Chi-restraints excluded: chain F residue 497 ILE Chi-restraints excluded: chain F residue 502 THR Chi-restraints excluded: chain F residue 505 THR Chi-restraints excluded: chain F residue 514 ILE Chi-restraints excluded: chain F residue 515 ASN Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 520 LYS Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 526 VAL Chi-restraints excluded: chain F residue 536 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 552 ARG Chi-restraints excluded: chain F residue 561 PHE Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 567 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 572 PHE Chi-restraints excluded: chain F residue 575 SER Chi-restraints excluded: chain F residue 580 PHE Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 591 THR Chi-restraints excluded: chain F residue 597 SER Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 607 LYS Chi-restraints excluded: chain F residue 609 MET Chi-restraints excluded: chain F residue 610 PHE Chi-restraints excluded: chain F residue 617 GLN Chi-restraints excluded: chain F residue 622 ASP Chi-restraints excluded: chain F residue 624 SER Chi-restraints excluded: chain F residue 636 ILE Chi-restraints excluded: chain F residue 639 GLN Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 668 ILE Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 SER Chi-restraints excluded: chain F residue 679 ILE Chi-restraints excluded: chain F residue 687 LEU Chi-restraints excluded: chain F residue 691 THR Chi-restraints excluded: chain F residue 692 GLU Chi-restraints excluded: chain F residue 694 VAL Chi-restraints excluded: chain F residue 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 714 SER Chi-restraints excluded: chain F residue 722 PHE Chi-restraints excluded: chain F residue 732 ASN Chi-restraints excluded: chain F residue 734 ARG Chi-restraints excluded: chain F residue 736 ASP Chi-restraints excluded: chain F residue 737 THR Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 741 ARG Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 751 MET Chi-restraints excluded: chain F residue 753 ILE Chi-restraints excluded: chain F residue 758 MET Chi-restraints excluded: chain F residue 760 ASN Chi-restraints excluded: chain F residue 766 LYS Chi-restraints excluded: chain F residue 769 ILE Chi-restraints excluded: chain F residue 773 TRP Chi-restraints excluded: chain F residue 774 LYS Chi-restraints excluded: chain F residue 786 LYS Chi-restraints excluded: chain F residue 787 ILE Chi-restraints excluded: chain F residue 791 TYR Chi-restraints excluded: chain F residue 794 ASN Chi-restraints excluded: chain F residue 796 THR Chi-restraints excluded: chain F residue 799 GLU Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Chi-restraints excluded: chain F residue 809 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 10.0000 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 340 GLN ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 625 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 721 GLN C 731 ASN ** C 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 340 GLN ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 382 ASN ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN ** F 732 ASN ** 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 = 0.4058 r_free = 0.4058 target = 0.108215 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.096553 restraints weight = 147470.479| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.097103 restraints weight = 106283.359| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3835 r_free = 0.3835 target = 0.096946 restraints weight = 98433.245| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.097062 restraints weight = 87056.860| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.097134 restraints weight = 79092.947| |-----------------------------------------------------------------------------| r_work (final): 0.3719 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6920 moved from start: 0.6507 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.191 28440 Z= 1.393 Angle : 2.960 24.583 38808 Z= 1.447 Chirality : 0.136 0.755 4710 Planarity : 0.016 0.178 5214 Dihedral : 16.658 59.273 4338 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 85.07 Ramachandran Plot: Outliers : 0.96 % Allowed : 37.77 % Favored : 61.28 % Rotamer: Outliers : 26.36 % Allowed : 31.63 % Favored : 42.01 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 26.67 % Twisted General : 8.24 % 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 aren not related in a simple way. whole: -7.24 (0.10), residues: 2820 helix: -4.94 (0.13), residues: 162 sheet: -4.36 (0.15), residues: 804 loop : -5.37 (0.09), residues: 1854 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.026 0.003 ARG A 361 TYR 0.097 0.009 TYR E 765 PHE 0.083 0.011 PHE D 610 TRP 0.025 0.009 TRP A 577 HIS 0.016 0.005 HIS F 531 Details of bonding type rmsd covalent geometry : bond 0.02959 (28434) covalent geometry : angle 2.95811 (38796) SS BOND : bond 0.05819 ( 6) SS BOND : angle 6.77950 ( 12) hydrogen bonds : bond 0.14301 ( 264) hydrogen bonds : angle 12.31526 ( 702) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 749 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 620 poor density : 129 time to evaluate : 1.015 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8697 (OUTLIER) cc_final: 0.8297 (mm) REVERT: A 488 PHE cc_start: 0.7854 (OUTLIER) cc_final: 0.6590 (m-10) REVERT: A 573 TYR cc_start: 0.7086 (OUTLIER) cc_final: 0.6283 (m-10) REVERT: A 594 PHE cc_start: 0.8479 (OUTLIER) cc_final: 0.8014 (t80) REVERT: A 675 TYR cc_start: 0.5637 (OUTLIER) cc_final: 0.3456 (m-80) REVERT: A 676 LYS cc_start: 0.6214 (mttt) cc_final: 0.5444 (mttm) REVERT: A 692 GLU cc_start: 0.7858 (tt0) cc_final: 0.6946 (pp20) REVERT: A 703 TYR cc_start: 0.4568 (OUTLIER) cc_final: 0.3948 (m-10) REVERT: A 734 ARG cc_start: 0.6059 (OUTLIER) cc_final: 0.4902 (ttp-170) REVERT: A 751 MET cc_start: 0.6990 (mmt) cc_final: 0.6454 (mmt) REVERT: A 799 GLU cc_start: 0.5178 (OUTLIER) cc_final: 0.3780 (mp0) REVERT: A 803 ASN cc_start: 0.5227 (OUTLIER) cc_final: 0.4782 (t0) REVERT: B 464 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8255 (tp) REVERT: B 520 LYS cc_start: 0.8353 (OUTLIER) cc_final: 0.7943 (tttm) REVERT: B 561 PHE cc_start: 0.7237 (OUTLIER) cc_final: 0.6434 (m-10) REVERT: B 572 PHE cc_start: 0.8054 (OUTLIER) cc_final: 0.7698 (t80) REVERT: B 580 PHE cc_start: 0.6456 (OUTLIER) cc_final: 0.5846 (t80) REVERT: B 607 LYS cc_start: 0.6177 (OUTLIER) cc_final: 0.5595 (mppt) REVERT: B 663 MET cc_start: 0.7493 (mmt) cc_final: 0.7196 (mmt) REVERT: B 692 GLU cc_start: 0.7668 (tt0) cc_final: 0.6996 (pp20) REVERT: B 722 PHE cc_start: 0.6800 (OUTLIER) cc_final: 0.6101 (m-80) REVERT: B 741 ARG cc_start: 0.5031 (OUTLIER) cc_final: 0.4349 (mtt90) REVERT: B 765 TYR cc_start: 0.5516 (m-80) cc_final: 0.5046 (m-80) REVERT: B 791 TYR cc_start: 0.6096 (OUTLIER) cc_final: 0.4050 (t80) REVERT: B 803 ASN cc_start: 0.5647 (OUTLIER) cc_final: 0.5413 (t0) REVERT: B 806 ASN cc_start: 0.4635 (OUTLIER) cc_final: 0.4224 (m-40) REVERT: C 353 LYS cc_start: 0.7299 (OUTLIER) cc_final: 0.6940 (pttt) REVERT: C 520 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.8065 (tttm) REVERT: C 579 TYR cc_start: 0.5928 (OUTLIER) cc_final: 0.5363 (p90) REVERT: C 607 LYS cc_start: 0.5865 (OUTLIER) cc_final: 0.5298 (mppt) REVERT: C 609 MET cc_start: 0.7796 (OUTLIER) cc_final: 0.6850 (tpp) REVERT: C 654 LEU cc_start: 0.8507 (OUTLIER) cc_final: 0.8276 (tt) REVERT: C 676 LYS cc_start: 0.6774 (mttt) cc_final: 0.5868 (mttm) REVERT: C 692 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6917 (pp20) REVERT: C 736 ASP cc_start: 0.5523 (OUTLIER) cc_final: 0.4748 (t0) REVERT: C 741 ARG cc_start: 0.6122 (OUTLIER) cc_final: 0.5704 (mtt90) REVERT: C 766 LYS cc_start: 0.4910 (OUTLIER) cc_final: 0.4495 (mtpt) REVERT: C 791 TYR cc_start: 0.6149 (OUTLIER) cc_final: 0.5569 (t80) REVERT: C 799 GLU cc_start: 0.2568 (OUTLIER) cc_final: 0.2338 (mp0) REVERT: C 803 ASN cc_start: 0.5654 (OUTLIER) cc_final: 0.5450 (t0) REVERT: D 362 ILE cc_start: 0.8685 (OUTLIER) cc_final: 0.8300 (mm) REVERT: D 488 PHE cc_start: 0.7832 (OUTLIER) cc_final: 0.6585 (m-10) REVERT: D 515 ASN cc_start: 0.8362 (OUTLIER) cc_final: 0.7996 (t0) REVERT: D 541 ARG cc_start: 0.6863 (OUTLIER) cc_final: 0.6560 (ttm170) REVERT: D 573 TYR cc_start: 0.7086 (OUTLIER) cc_final: 0.6288 (m-10) REVERT: D 594 PHE cc_start: 0.8460 (OUTLIER) cc_final: 0.8003 (t80) REVERT: D 675 TYR cc_start: 0.5598 (OUTLIER) cc_final: 0.3397 (m-80) REVERT: D 676 LYS cc_start: 0.6209 (mttt) cc_final: 0.5446 (mttm) REVERT: D 692 GLU cc_start: 0.7864 (tt0) cc_final: 0.6926 (pp20) REVERT: D 703 TYR cc_start: 0.4564 (OUTLIER) cc_final: 0.3952 (m-10) REVERT: D 734 ARG cc_start: 0.6029 (OUTLIER) cc_final: 0.4895 (ttp-170) REVERT: D 751 MET cc_start: 0.6937 (mmt) cc_final: 0.6401 (mmt) REVERT: D 799 GLU cc_start: 0.5111 (OUTLIER) cc_final: 0.3527 (mp0) REVERT: D 803 ASN cc_start: 0.5191 (OUTLIER) cc_final: 0.4754 (t0) REVERT: E 464 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8262 (tp) REVERT: E 520 LYS cc_start: 0.8356 (OUTLIER) cc_final: 0.7947 (tttm) REVERT: E 561 PHE cc_start: 0.7177 (OUTLIER) cc_final: 0.6398 (m-10) REVERT: E 572 PHE cc_start: 0.8008 (OUTLIER) cc_final: 0.7674 (t80) REVERT: E 579 TYR cc_start: 0.5608 (OUTLIER) cc_final: 0.5062 (p90) REVERT: E 580 PHE cc_start: 0.6269 (OUTLIER) cc_final: 0.5664 (t80) REVERT: E 607 LYS cc_start: 0.5547 (OUTLIER) cc_final: 0.5065 (mppt) REVERT: E 663 MET cc_start: 0.7232 (mmt) cc_final: 0.6959 (mmt) REVERT: E 692 GLU cc_start: 0.7669 (tt0) cc_final: 0.6987 (pp20) REVERT: E 741 ARG cc_start: 0.4990 (OUTLIER) cc_final: 0.4260 (mtt90) REVERT: E 791 TYR cc_start: 0.5994 (OUTLIER) cc_final: 0.4082 (t80) REVERT: E 803 ASN cc_start: 0.5779 (OUTLIER) cc_final: 0.5484 (t0) REVERT: E 806 ASN cc_start: 0.4666 (OUTLIER) cc_final: 0.4261 (m-40) REVERT: F 353 LYS cc_start: 0.7237 (OUTLIER) cc_final: 0.6869 (pttt) REVERT: F 520 LYS cc_start: 0.8366 (OUTLIER) cc_final: 0.8045 (tttm) REVERT: F 572 PHE cc_start: 0.8243 (OUTLIER) cc_final: 0.7997 (t80) REVERT: F 579 TYR cc_start: 0.6002 (OUTLIER) cc_final: 0.5477 (p90) REVERT: F 607 LYS cc_start: 0.5755 (OUTLIER) cc_final: 0.5194 (mppt) REVERT: F 609 MET cc_start: 0.7805 (OUTLIER) cc_final: 0.6648 (tpp) REVERT: F 617 GLN cc_start: 0.6204 (OUTLIER) cc_final: 0.5847 (tt0) REVERT: F 639 GLN cc_start: 0.4658 (OUTLIER) cc_final: 0.3784 (pt0) REVERT: F 654 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.8250 (mt) REVERT: F 676 LYS cc_start: 0.6919 (mttt) cc_final: 0.5880 (mttm) REVERT: F 692 GLU cc_start: 0.7383 (OUTLIER) cc_final: 0.6890 (pp20) REVERT: F 734 ARG cc_start: 0.6267 (OUTLIER) cc_final: 0.6023 (ttp80) REVERT: F 735 MET cc_start: 0.5066 (ptt) cc_final: 0.4120 (ptp) REVERT: F 736 ASP cc_start: 0.5412 (OUTLIER) cc_final: 0.4588 (t0) REVERT: F 741 ARG cc_start: 0.5922 (OUTLIER) cc_final: 0.5460 (mtt90) REVERT: F 766 LYS cc_start: 0.4790 (OUTLIER) cc_final: 0.4324 (mtpt) REVERT: F 791 TYR cc_start: 0.6132 (OUTLIER) cc_final: 0.5361 (t80) REVERT: F 799 GLU cc_start: 0.4601 (OUTLIER) cc_final: 0.2711 (mp0) REVERT: F 803 ASN cc_start: 0.5580 (OUTLIER) cc_final: 0.5361 (t0) outliers start: 620 outliers final: 517 residues processed: 720 average time/residue: 0.1718 time to fit residues: 203.0255 Evaluate side-chains 715 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 589 poor density : 126 time to evaluate : 0.926 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 340 GLN Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 415 VAL Chi-restraints excluded: chain A residue 421 VAL Chi-restraints excluded: chain A residue 423 ASN Chi-restraints excluded: chain A residue 445 THR Chi-restraints excluded: chain A residue 451 THR Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 465 LYS Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 472 ASN Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 488 PHE Chi-restraints excluded: chain A residue 492 THR Chi-restraints excluded: chain A residue 496 ASN Chi-restraints excluded: chain A residue 497 ILE Chi-restraints excluded: chain A residue 505 THR Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 515 ASN Chi-restraints excluded: chain A residue 519 VAL Chi-restraints excluded: chain A residue 520 LYS Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 553 SER Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 567 LEU Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 579 TYR Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 594 PHE Chi-restraints excluded: chain A residue 600 GLU Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 624 SER Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 639 GLN Chi-restraints excluded: chain A residue 645 LEU Chi-restraints excluded: chain A residue 646 VAL Chi-restraints excluded: chain A residue 654 LEU Chi-restraints excluded: chain A residue 668 ILE Chi-restraints excluded: chain A residue 669 ASP Chi-restraints excluded: chain A residue 670 SER Chi-restraints excluded: chain A residue 672 THR Chi-restraints excluded: chain A residue 675 TYR Chi-restraints excluded: chain A residue 679 ILE Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 690 ASN Chi-restraints excluded: chain A residue 691 THR Chi-restraints excluded: chain A residue 703 TYR Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 732 ASN Chi-restraints excluded: chain A residue 734 ARG Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 742 ASN Chi-restraints excluded: chain A residue 746 ILE Chi-restraints excluded: chain A residue 769 ILE Chi-restraints excluded: chain A residue 773 TRP Chi-restraints excluded: chain A residue 787 ILE Chi-restraints excluded: chain A residue 791 TYR Chi-restraints excluded: chain A residue 794 ASN Chi-restraints excluded: chain A residue 796 THR Chi-restraints excluded: chain A residue 799 GLU Chi-restraints excluded: chain A residue 803 ASN Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 379 LEU Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 382 ASN Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 410 THR Chi-restraints excluded: chain B residue 412 ASN Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 421 VAL Chi-restraints excluded: chain B residue 423 ASN Chi-restraints excluded: chain B residue 425 VAL Chi-restraints excluded: chain B residue 451 THR Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 464 LEU Chi-restraints excluded: chain B residue 465 LYS Chi-restraints excluded: chain B residue 466 VAL Chi-restraints excluded: chain B residue 467 ASP Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 483 PHE Chi-restraints excluded: chain B residue 488 PHE Chi-restraints excluded: chain B residue 496 ASN Chi-restraints excluded: chain B residue 502 THR Chi-restraints excluded: chain B residue 505 THR Chi-restraints excluded: chain B residue 509 VAL Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 520 LYS Chi-restraints excluded: chain B residue 521 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 534 GLU Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 565 GLU Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 572 PHE Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 580 PHE Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 594 PHE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 607 LYS Chi-restraints excluded: chain B residue 610 PHE Chi-restraints excluded: chain B residue 620 VAL Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 636 ILE Chi-restraints excluded: chain B residue 639 GLN Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 646 VAL Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 666 ASN Chi-restraints excluded: chain B residue 668 ILE Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 670 SER Chi-restraints excluded: chain B residue 672 THR Chi-restraints excluded: chain B residue 687 LEU Chi-restraints excluded: chain B residue 690 ASN Chi-restraints excluded: chain B residue 691 THR Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 721 GLN Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 737 THR Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 741 ARG Chi-restraints excluded: chain B residue 742 ASN Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 753 ILE Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 773 TRP Chi-restraints excluded: chain B residue 774 LYS Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 787 ILE Chi-restraints excluded: chain B residue 791 TYR Chi-restraints excluded: chain B residue 794 ASN Chi-restraints excluded: chain B residue 803 ASN Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain C residue 340 GLN Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain C residue 348 PRO Chi-restraints excluded: chain C residue 353 LYS Chi-restraints excluded: chain C residue 361 ARG Chi-restraints excluded: chain C residue 362 ILE Chi-restraints excluded: chain C residue 364 THR Chi-restraints excluded: chain C residue 370 ILE Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 376 LYS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 410 THR Chi-restraints excluded: chain C residue 412 ASN Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 451 THR Chi-restraints excluded: chain C residue 456 ILE Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 488 PHE Chi-restraints excluded: chain C residue 492 THR Chi-restraints excluded: chain C residue 496 ASN Chi-restraints excluded: chain C residue 497 ILE Chi-restraints excluded: chain C residue 502 THR Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 520 LYS Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 536 ILE Chi-restraints excluded: chain C residue 544 THR Chi-restraints excluded: chain C residue 545 VAL Chi-restraints excluded: chain C residue 551 THR Chi-restraints excluded: chain C residue 552 ARG Chi-restraints excluded: chain C residue 561 PHE Chi-restraints excluded: chain C residue 563 SER Chi-restraints excluded: chain C residue 567 LEU Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 579 TYR Chi-restraints excluded: chain C residue 580 PHE Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 597 SER Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 607 LYS Chi-restraints excluded: chain C residue 609 MET Chi-restraints excluded: chain C residue 610 PHE Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 654 LEU Chi-restraints excluded: chain C residue 668 ILE Chi-restraints excluded: chain C residue 669 ASP Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 679 ILE Chi-restraints excluded: chain C residue 687 LEU Chi-restraints excluded: chain C residue 691 THR Chi-restraints excluded: chain C residue 692 GLU Chi-restraints excluded: chain C residue 694 VAL Chi-restraints excluded: chain C residue 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 717 ASN Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 731 ASN Chi-restraints excluded: chain C residue 732 ASN Chi-restraints excluded: chain C residue 736 ASP Chi-restraints excluded: chain C residue 737 THR Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 741 ARG Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain C residue 751 MET Chi-restraints excluded: chain C residue 753 ILE Chi-restraints excluded: chain C residue 758 MET Chi-restraints excluded: chain C residue 760 ASN Chi-restraints excluded: chain C residue 766 LYS Chi-restraints excluded: chain C residue 769 ILE Chi-restraints excluded: chain C residue 773 TRP Chi-restraints excluded: chain C residue 774 LYS Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 791 TYR Chi-restraints excluded: chain C residue 794 ASN Chi-restraints excluded: chain C residue 796 THR Chi-restraints excluded: chain C residue 799 GLU Chi-restraints excluded: chain C residue 803 ASN Chi-restraints excluded: chain C residue 805 THR Chi-restraints excluded: chain C residue 806 ASN Chi-restraints excluded: chain C residue 809 THR Chi-restraints excluded: chain D residue 340 GLN Chi-restraints excluded: chain D residue 345 ILE Chi-restraints excluded: chain D residue 348 PRO Chi-restraints excluded: chain D residue 354 ASP Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 364 THR Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 375 PHE Chi-restraints excluded: chain D residue 379 LEU Chi-restraints excluded: chain D residue 382 ASN Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 410 THR Chi-restraints excluded: chain D residue 413 ILE Chi-restraints excluded: chain D residue 415 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 423 ASN Chi-restraints excluded: chain D residue 445 THR Chi-restraints excluded: chain D residue 451 THR Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 466 VAL Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 472 ASN Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 488 PHE Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 496 ASN Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 509 VAL Chi-restraints excluded: chain D residue 515 ASN Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain D residue 520 LYS Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 526 VAL Chi-restraints excluded: chain D residue 541 ARG Chi-restraints excluded: chain D residue 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 567 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 573 TYR Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 579 TYR Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 594 PHE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 624 SER Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 639 GLN Chi-restraints excluded: chain D residue 645 LEU Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 654 LEU Chi-restraints excluded: chain D residue 668 ILE Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 672 THR Chi-restraints excluded: chain D residue 675 TYR Chi-restraints excluded: chain D residue 679 ILE Chi-restraints excluded: chain D residue 687 LEU Chi-restraints excluded: chain D residue 690 ASN Chi-restraints excluded: chain D residue 691 THR Chi-restraints excluded: chain D residue 703 TYR Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 710 THR Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 732 ASN Chi-restraints excluded: chain D residue 734 ARG Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 742 ASN Chi-restraints excluded: chain D residue 746 ILE Chi-restraints excluded: chain D residue 769 ILE Chi-restraints excluded: chain D residue 773 TRP Chi-restraints excluded: chain D residue 787 ILE Chi-restraints excluded: chain D residue 791 TYR Chi-restraints excluded: chain D residue 794 ASN Chi-restraints excluded: chain D residue 796 THR Chi-restraints excluded: chain D residue 799 GLU Chi-restraints excluded: chain D residue 803 ASN Chi-restraints excluded: chain D residue 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 345 ILE Chi-restraints excluded: chain E residue 348 PRO Chi-restraints excluded: chain E residue 353 LYS Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 364 THR Chi-restraints excluded: chain E residue 375 PHE Chi-restraints excluded: chain E residue 378 SER Chi-restraints excluded: chain E residue 379 LEU Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 382 ASN Chi-restraints excluded: chain E residue 388 ILE Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 407 GLU Chi-restraints excluded: chain E residue 410 THR Chi-restraints excluded: chain E residue 412 ASN Chi-restraints excluded: chain E residue 413 ILE Chi-restraints excluded: chain E residue 415 VAL Chi-restraints excluded: chain E residue 421 VAL Chi-restraints excluded: chain E residue 423 ASN Chi-restraints excluded: chain E residue 425 VAL Chi-restraints excluded: chain E residue 451 THR Chi-restraints excluded: chain E residue 458 LEU Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 464 LEU Chi-restraints excluded: chain E residue 465 LYS Chi-restraints excluded: chain E residue 466 VAL Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 470 THR Chi-restraints excluded: chain E residue 483 PHE Chi-restraints excluded: chain E residue 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 502 THR Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 509 VAL Chi-restraints excluded: chain E residue 515 ASN Chi-restraints excluded: chain E residue 519 VAL Chi-restraints excluded: chain E residue 520 LYS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 524 VAL Chi-restraints excluded: chain E residue 526 VAL Chi-restraints excluded: chain E residue 534 GLU Chi-restraints excluded: chain E residue 544 THR Chi-restraints excluded: chain E residue 545 VAL Chi-restraints excluded: chain E residue 561 PHE Chi-restraints excluded: chain E residue 563 SER Chi-restraints excluded: chain E residue 565 GLU Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 572 PHE Chi-restraints excluded: chain E residue 575 SER Chi-restraints excluded: chain E residue 579 TYR Chi-restraints excluded: chain E residue 580 PHE Chi-restraints excluded: chain E residue 585 ILE Chi-restraints excluded: chain E residue 594 PHE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 607 LYS Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 645 LEU Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 653 THR Chi-restraints excluded: chain E residue 666 ASN Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 669 ASP Chi-restraints excluded: chain E residue 670 SER Chi-restraints excluded: chain E residue 672 THR Chi-restraints excluded: chain E residue 687 LEU Chi-restraints excluded: chain E residue 690 ASN Chi-restraints excluded: chain E residue 691 THR Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 733 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 737 THR Chi-restraints excluded: chain E residue 739 VAL Chi-restraints excluded: chain E residue 741 ARG Chi-restraints excluded: chain E residue 742 ASN Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain E residue 751 MET Chi-restraints excluded: chain E residue 753 ILE Chi-restraints excluded: chain E residue 759 VAL Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 773 TRP Chi-restraints excluded: chain E residue 774 LYS Chi-restraints excluded: chain E residue 787 ILE Chi-restraints excluded: chain E residue 791 TYR Chi-restraints excluded: chain E residue 794 ASN Chi-restraints excluded: chain E residue 803 ASN Chi-restraints excluded: chain E residue 806 ASN Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain F residue 340 GLN Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 345 ILE Chi-restraints excluded: chain F residue 348 PRO Chi-restraints excluded: chain F residue 353 LYS Chi-restraints excluded: chain F residue 361 ARG Chi-restraints excluded: chain F residue 362 ILE Chi-restraints excluded: chain F residue 364 THR Chi-restraints excluded: chain F residue 375 PHE Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 407 GLU Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 412 ASN Chi-restraints excluded: chain F residue 421 VAL Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 456 ILE Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 472 ASN Chi-restraints excluded: chain F residue 483 PHE Chi-restraints excluded: chain F residue 488 PHE Chi-restraints excluded: chain F residue 492 THR Chi-restraints excluded: chain F residue 496 ASN Chi-restraints excluded: chain F residue 497 ILE Chi-restraints excluded: chain F residue 502 THR Chi-restraints excluded: chain F residue 505 THR Chi-restraints excluded: chain F residue 514 ILE Chi-restraints excluded: chain F residue 515 ASN Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 520 LYS Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 526 VAL Chi-restraints excluded: chain F residue 536 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 552 ARG Chi-restraints excluded: chain F residue 561 PHE Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 567 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 572 PHE Chi-restraints excluded: chain F residue 575 SER Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 580 PHE Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 591 THR Chi-restraints excluded: chain F residue 597 SER Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 607 LYS Chi-restraints excluded: chain F residue 609 MET Chi-restraints excluded: chain F residue 610 PHE Chi-restraints excluded: chain F residue 617 GLN Chi-restraints excluded: chain F residue 622 ASP Chi-restraints excluded: chain F residue 624 SER Chi-restraints excluded: chain F residue 636 ILE Chi-restraints excluded: chain F residue 639 GLN Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 668 ILE Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 SER Chi-restraints excluded: chain F residue 679 ILE Chi-restraints excluded: chain F residue 687 LEU Chi-restraints excluded: chain F residue 691 THR Chi-restraints excluded: chain F residue 692 GLU Chi-restraints excluded: chain F residue 694 VAL Chi-restraints excluded: chain F residue 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 714 SER Chi-restraints excluded: chain F residue 717 ASN Chi-restraints excluded: chain F residue 722 PHE Chi-restraints excluded: chain F residue 731 ASN Chi-restraints excluded: chain F residue 732 ASN Chi-restraints excluded: chain F residue 734 ARG Chi-restraints excluded: chain F residue 736 ASP Chi-restraints excluded: chain F residue 737 THR Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 741 ARG Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 751 MET Chi-restraints excluded: chain F residue 753 ILE Chi-restraints excluded: chain F residue 758 MET Chi-restraints excluded: chain F residue 760 ASN Chi-restraints excluded: chain F residue 766 LYS Chi-restraints excluded: chain F residue 773 TRP Chi-restraints excluded: chain F residue 774 LYS Chi-restraints excluded: chain F residue 786 LYS Chi-restraints excluded: chain F residue 787 ILE Chi-restraints excluded: chain F residue 791 TYR Chi-restraints excluded: chain F residue 794 ASN Chi-restraints excluded: chain F residue 799 GLU Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 10.0000 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 340 GLN ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 496 ASN ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 625 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 721 GLN C 731 ASN ** C 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 340 GLN ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 453 ASN ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 496 ASN ** E 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN ** F 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.108087 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3822 r_free = 0.3822 target = 0.096298 restraints weight = 147367.894| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.096769 restraints weight = 110510.898| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3836 r_free = 0.3836 target = 0.096888 restraints weight = 88397.829| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.097007 restraints weight = 83225.949| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.097087 restraints weight = 76119.104| |-----------------------------------------------------------------------------| r_work (final): 0.3716 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6928 moved from start: 0.6550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.189 28440 Z= 1.395 Angle : 2.962 24.551 38808 Z= 1.448 Chirality : 0.137 0.911 4710 Planarity : 0.016 0.178 5214 Dihedral : 16.715 59.935 4338 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 85.12 Ramachandran Plot: Outliers : 1.03 % Allowed : 38.12 % Favored : 60.85 % Rotamer: Outliers : 26.02 % Allowed : 31.89 % Favored : 42.09 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 25.00 % Twisted General : 8.24 % 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 aren not related in a simple way. whole: -7.28 (0.10), residues: 2820 helix: -4.93 (0.14), residues: 162 sheet: -4.40 (0.15), residues: 804 loop : -5.40 (0.08), residues: 1854 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.026 0.003 ARG A 361 TYR 0.098 0.009 TYR E 765 PHE 0.075 0.011 PHE D 610 TRP 0.054 0.010 TRP A 603 HIS 0.016 0.005 HIS C 531 Details of bonding type rmsd covalent geometry : bond 0.02963 (28434) covalent geometry : angle 2.96035 (38796) SS BOND : bond 0.05892 ( 6) SS BOND : angle 7.06137 ( 12) hydrogen bonds : bond 0.14316 ( 264) hydrogen bonds : angle 12.35618 ( 702) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5640 Ramachandran restraints generated. 2820 Oldfield, 0 Emsley, 2820 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 742 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 612 poor density : 130 time to evaluate : 0.959 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 340 GLN cc_start: 0.6861 (OUTLIER) cc_final: 0.5910 (tp40) REVERT: A 362 ILE cc_start: 0.8701 (OUTLIER) cc_final: 0.8323 (mm) REVERT: A 488 PHE cc_start: 0.7869 (OUTLIER) cc_final: 0.6583 (m-10) REVERT: A 515 ASN cc_start: 0.8460 (OUTLIER) cc_final: 0.7902 (t0) REVERT: A 573 TYR cc_start: 0.7037 (OUTLIER) cc_final: 0.6115 (m-10) REVERT: A 594 PHE cc_start: 0.8414 (OUTLIER) cc_final: 0.7922 (t80) REVERT: A 675 TYR cc_start: 0.5754 (OUTLIER) cc_final: 0.3519 (m-80) REVERT: A 676 LYS cc_start: 0.6228 (mttt) cc_final: 0.5449 (mttm) REVERT: A 692 GLU cc_start: 0.7860 (tt0) cc_final: 0.6995 (pp20) REVERT: A 734 ARG cc_start: 0.5997 (OUTLIER) cc_final: 0.4836 (ttp-170) REVERT: A 751 MET cc_start: 0.6978 (mmt) cc_final: 0.6460 (mmt) REVERT: A 799 GLU cc_start: 0.5175 (OUTLIER) cc_final: 0.3696 (mp0) REVERT: A 803 ASN cc_start: 0.5457 (OUTLIER) cc_final: 0.4980 (t0) REVERT: B 464 LEU cc_start: 0.8529 (OUTLIER) cc_final: 0.8255 (tp) REVERT: B 520 LYS cc_start: 0.8339 (OUTLIER) cc_final: 0.7913 (tttm) REVERT: B 561 PHE cc_start: 0.7413 (OUTLIER) cc_final: 0.6534 (m-10) REVERT: B 572 PHE cc_start: 0.7988 (OUTLIER) cc_final: 0.7622 (t80) REVERT: B 580 PHE cc_start: 0.6419 (OUTLIER) cc_final: 0.5840 (t80) REVERT: B 607 LYS cc_start: 0.6203 (OUTLIER) cc_final: 0.5733 (mppt) REVERT: B 663 MET cc_start: 0.7546 (mmt) cc_final: 0.7247 (mmt) REVERT: B 692 GLU cc_start: 0.7674 (tt0) cc_final: 0.7013 (pp20) REVERT: B 722 PHE cc_start: 0.6807 (OUTLIER) cc_final: 0.6112 (m-80) REVERT: B 741 ARG cc_start: 0.5169 (OUTLIER) cc_final: 0.4457 (mtt90) REVERT: B 765 TYR cc_start: 0.5502 (m-80) cc_final: 0.5052 (m-80) REVERT: B 791 TYR cc_start: 0.6190 (OUTLIER) cc_final: 0.4103 (t80) REVERT: B 803 ASN cc_start: 0.5904 (OUTLIER) cc_final: 0.5678 (t0) REVERT: B 806 ASN cc_start: 0.4773 (OUTLIER) cc_final: 0.4349 (m-40) REVERT: C 353 LYS cc_start: 0.7249 (OUTLIER) cc_final: 0.6945 (pttt) REVERT: C 520 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.8051 (tttm) REVERT: C 579 TYR cc_start: 0.5895 (OUTLIER) cc_final: 0.5382 (p90) REVERT: C 607 LYS cc_start: 0.5830 (OUTLIER) cc_final: 0.5262 (mppt) REVERT: C 609 MET cc_start: 0.7933 (OUTLIER) cc_final: 0.6950 (tpp) REVERT: C 654 LEU cc_start: 0.8492 (OUTLIER) cc_final: 0.8273 (mt) REVERT: C 692 GLU cc_start: 0.7387 (OUTLIER) cc_final: 0.6887 (pp20) REVERT: C 735 MET cc_start: 0.5290 (ptt) cc_final: 0.4390 (ptp) REVERT: C 736 ASP cc_start: 0.5102 (OUTLIER) cc_final: 0.4314 (t0) REVERT: C 741 ARG cc_start: 0.6090 (OUTLIER) cc_final: 0.5678 (mtt90) REVERT: C 766 LYS cc_start: 0.4927 (OUTLIER) cc_final: 0.4517 (mtpt) REVERT: C 791 TYR cc_start: 0.6000 (OUTLIER) cc_final: 0.5261 (t80) REVERT: C 799 GLU cc_start: 0.2535 (OUTLIER) cc_final: 0.2311 (mp0) REVERT: C 803 ASN cc_start: 0.5743 (OUTLIER) cc_final: 0.5519 (t0) REVERT: D 362 ILE cc_start: 0.8707 (OUTLIER) cc_final: 0.8359 (mm) REVERT: D 488 PHE cc_start: 0.7843 (OUTLIER) cc_final: 0.6573 (m-10) REVERT: D 515 ASN cc_start: 0.8342 (OUTLIER) cc_final: 0.7943 (t0) REVERT: D 541 ARG cc_start: 0.6900 (OUTLIER) cc_final: 0.6594 (ttm170) REVERT: D 573 TYR cc_start: 0.7029 (OUTLIER) cc_final: 0.6138 (m-10) REVERT: D 594 PHE cc_start: 0.8405 (OUTLIER) cc_final: 0.7919 (t80) REVERT: D 675 TYR cc_start: 0.5716 (OUTLIER) cc_final: 0.3459 (m-80) REVERT: D 676 LYS cc_start: 0.6219 (mttt) cc_final: 0.5444 (mttm) REVERT: D 692 GLU cc_start: 0.7857 (tt0) cc_final: 0.6996 (pp20) REVERT: D 734 ARG cc_start: 0.6020 (OUTLIER) cc_final: 0.4881 (ttp-170) REVERT: D 751 MET cc_start: 0.6975 (mmt) cc_final: 0.6456 (mmt) REVERT: D 799 GLU cc_start: 0.5136 (OUTLIER) cc_final: 0.3441 (mp0) REVERT: D 803 ASN cc_start: 0.5441 (OUTLIER) cc_final: 0.4970 (t0) REVERT: E 464 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8265 (tp) REVERT: E 520 LYS cc_start: 0.8338 (OUTLIER) cc_final: 0.7915 (tttm) REVERT: E 561 PHE cc_start: 0.7379 (OUTLIER) cc_final: 0.6296 (m-10) REVERT: E 579 TYR cc_start: 0.5711 (OUTLIER) cc_final: 0.5162 (p90) REVERT: E 580 PHE cc_start: 0.6311 (OUTLIER) cc_final: 0.5755 (t80) REVERT: E 607 LYS cc_start: 0.6024 (OUTLIER) cc_final: 0.5622 (mppt) REVERT: E 663 MET cc_start: 0.7602 (mmt) cc_final: 0.7301 (mmt) REVERT: E 692 GLU cc_start: 0.7681 (tt0) cc_final: 0.7007 (pp20) REVERT: E 741 ARG cc_start: 0.5251 (OUTLIER) cc_final: 0.4557 (mtt90) REVERT: E 791 TYR cc_start: 0.6092 (OUTLIER) cc_final: 0.4036 (t80) REVERT: E 803 ASN cc_start: 0.5973 (OUTLIER) cc_final: 0.5727 (t0) REVERT: E 806 ASN cc_start: 0.4774 (OUTLIER) cc_final: 0.4317 (m-40) REVERT: F 353 LYS cc_start: 0.7304 (OUTLIER) cc_final: 0.6981 (pttt) REVERT: F 520 LYS cc_start: 0.8355 (OUTLIER) cc_final: 0.8023 (tttm) REVERT: F 572 PHE cc_start: 0.8230 (OUTLIER) cc_final: 0.7987 (t80) REVERT: F 579 TYR cc_start: 0.5983 (OUTLIER) cc_final: 0.5420 (p90) REVERT: F 607 LYS cc_start: 0.5682 (OUTLIER) cc_final: 0.5164 (mppt) REVERT: F 609 MET cc_start: 0.7801 (OUTLIER) cc_final: 0.6635 (tpp) REVERT: F 617 GLN cc_start: 0.6242 (OUTLIER) cc_final: 0.5875 (tt0) REVERT: F 639 GLN cc_start: 0.4766 (OUTLIER) cc_final: 0.3879 (pt0) REVERT: F 654 LEU cc_start: 0.8452 (OUTLIER) cc_final: 0.8232 (mt) REVERT: F 676 LYS cc_start: 0.6933 (mttt) cc_final: 0.5875 (mttm) REVERT: F 692 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.6891 (pp20) REVERT: F 734 ARG cc_start: 0.6235 (OUTLIER) cc_final: 0.5973 (tpp80) REVERT: F 735 MET cc_start: 0.5100 (ptt) cc_final: 0.4532 (ptp) REVERT: F 736 ASP cc_start: 0.5255 (OUTLIER) cc_final: 0.4560 (t0) REVERT: F 741 ARG cc_start: 0.5843 (OUTLIER) cc_final: 0.5387 (mtt90) REVERT: F 766 LYS cc_start: 0.4763 (OUTLIER) cc_final: 0.4305 (mtpt) REVERT: F 791 TYR cc_start: 0.6140 (OUTLIER) cc_final: 0.5495 (t80) REVERT: F 799 GLU cc_start: 0.4218 (OUTLIER) cc_final: 0.2217 (mp0) REVERT: F 803 ASN cc_start: 0.5841 (OUTLIER) cc_final: 0.5625 (t0) outliers start: 612 outliers final: 518 residues processed: 712 average time/residue: 0.1708 time to fit residues: 199.5545 Evaluate side-chains 717 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 589 poor density : 128 time to evaluate : 1.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 340 GLN Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 415 VAL Chi-restraints excluded: chain A residue 421 VAL Chi-restraints excluded: chain A residue 423 ASN Chi-restraints excluded: chain A residue 445 THR Chi-restraints excluded: chain A residue 451 THR Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 465 LYS Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 472 ASN Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 488 PHE Chi-restraints excluded: chain A residue 492 THR Chi-restraints excluded: chain A residue 496 ASN Chi-restraints excluded: chain A residue 497 ILE Chi-restraints excluded: chain A residue 505 THR Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 515 ASN Chi-restraints excluded: chain A residue 519 VAL Chi-restraints excluded: chain A residue 520 LYS Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 542 ILE Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 567 LEU Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 573 TYR Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 579 TYR Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 594 PHE Chi-restraints excluded: chain A residue 600 GLU Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 624 SER Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 639 GLN Chi-restraints excluded: chain A residue 645 LEU Chi-restraints excluded: chain A residue 646 VAL Chi-restraints excluded: chain A residue 654 LEU Chi-restraints excluded: chain A residue 668 ILE Chi-restraints excluded: chain A residue 669 ASP Chi-restraints excluded: chain A residue 670 SER Chi-restraints excluded: chain A residue 672 THR Chi-restraints excluded: chain A residue 675 TYR Chi-restraints excluded: chain A residue 679 ILE Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 690 ASN Chi-restraints excluded: chain A residue 691 THR Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 732 ASN Chi-restraints excluded: chain A residue 734 ARG Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 742 ASN Chi-restraints excluded: chain A residue 746 ILE Chi-restraints excluded: chain A residue 769 ILE Chi-restraints excluded: chain A residue 773 TRP Chi-restraints excluded: chain A residue 787 ILE Chi-restraints excluded: chain A residue 791 TYR Chi-restraints excluded: chain A residue 794 ASN Chi-restraints excluded: chain A residue 796 THR Chi-restraints excluded: chain A residue 799 GLU Chi-restraints excluded: chain A residue 803 ASN Chi-restraints excluded: chain A residue 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 379 LEU Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 382 ASN Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 410 THR Chi-restraints excluded: chain B residue 412 ASN Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 415 VAL Chi-restraints excluded: chain B residue 421 VAL Chi-restraints excluded: chain B residue 423 ASN Chi-restraints excluded: chain B residue 425 VAL Chi-restraints excluded: chain B residue 451 THR Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 464 LEU Chi-restraints excluded: chain B residue 465 LYS Chi-restraints excluded: chain B residue 466 VAL Chi-restraints excluded: chain B residue 467 ASP Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 483 PHE Chi-restraints excluded: chain B residue 488 PHE Chi-restraints excluded: chain B residue 496 ASN Chi-restraints excluded: chain B residue 502 THR Chi-restraints excluded: chain B residue 505 THR Chi-restraints excluded: chain B residue 509 VAL Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 520 LYS Chi-restraints excluded: chain B residue 521 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 534 GLU Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 565 GLU Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 572 PHE Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 580 PHE Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 594 PHE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 607 LYS Chi-restraints excluded: chain B residue 610 PHE Chi-restraints excluded: chain B residue 620 VAL Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 636 ILE Chi-restraints excluded: chain B residue 639 GLN Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 645 LEU Chi-restraints excluded: chain B residue 646 VAL Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 666 ASN Chi-restraints excluded: chain B residue 668 ILE Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 670 SER Chi-restraints excluded: chain B residue 672 THR Chi-restraints excluded: chain B residue 687 LEU Chi-restraints excluded: chain B residue 690 ASN Chi-restraints excluded: chain B residue 691 THR Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 721 GLN Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 737 THR Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 741 ARG Chi-restraints excluded: chain B residue 742 ASN Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 751 MET Chi-restraints excluded: chain B residue 753 ILE Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 773 TRP Chi-restraints excluded: chain B residue 774 LYS Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 787 ILE Chi-restraints excluded: chain B residue 791 TYR Chi-restraints excluded: chain B residue 794 ASN Chi-restraints excluded: chain B residue 796 THR Chi-restraints excluded: chain B residue 803 ASN Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain C residue 340 GLN Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain C residue 348 PRO Chi-restraints excluded: chain C residue 353 LYS Chi-restraints excluded: chain C residue 361 ARG Chi-restraints excluded: chain C residue 362 ILE Chi-restraints excluded: chain C residue 364 THR Chi-restraints excluded: chain C residue 370 ILE Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 376 LYS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 410 THR Chi-restraints excluded: chain C residue 412 ASN Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 451 THR Chi-restraints excluded: chain C residue 456 ILE Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 488 PHE Chi-restraints excluded: chain C residue 492 THR Chi-restraints excluded: chain C residue 496 ASN Chi-restraints excluded: chain C residue 497 ILE Chi-restraints excluded: chain C residue 502 THR Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 520 LYS Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 536 ILE Chi-restraints excluded: chain C residue 544 THR Chi-restraints excluded: chain C residue 545 VAL Chi-restraints excluded: chain C residue 551 THR Chi-restraints excluded: chain C residue 552 ARG Chi-restraints excluded: chain C residue 561 PHE Chi-restraints excluded: chain C residue 563 SER Chi-restraints excluded: chain C residue 567 LEU Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 579 TYR Chi-restraints excluded: chain C residue 580 PHE Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 597 SER Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 607 LYS Chi-restraints excluded: chain C residue 609 MET Chi-restraints excluded: chain C residue 610 PHE Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 641 THR Chi-restraints excluded: chain C residue 642 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 654 LEU Chi-restraints excluded: chain C residue 668 ILE Chi-restraints excluded: chain C residue 669 ASP Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 679 ILE Chi-restraints excluded: chain C residue 687 LEU Chi-restraints excluded: chain C residue 690 ASN Chi-restraints excluded: chain C residue 691 THR Chi-restraints excluded: chain C residue 692 GLU Chi-restraints excluded: chain C residue 694 VAL Chi-restraints excluded: chain C residue 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 717 ASN Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 732 ASN Chi-restraints excluded: chain C residue 736 ASP Chi-restraints excluded: chain C residue 737 THR Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 741 ARG Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain C residue 751 MET Chi-restraints excluded: chain C residue 753 ILE Chi-restraints excluded: chain C residue 758 MET Chi-restraints excluded: chain C residue 760 ASN Chi-restraints excluded: chain C residue 766 LYS Chi-restraints excluded: chain C residue 769 ILE Chi-restraints excluded: chain C residue 773 TRP Chi-restraints excluded: chain C residue 774 LYS Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 791 TYR Chi-restraints excluded: chain C residue 794 ASN Chi-restraints excluded: chain C residue 796 THR Chi-restraints excluded: chain C residue 799 GLU Chi-restraints excluded: chain C residue 803 ASN Chi-restraints excluded: chain C residue 805 THR Chi-restraints excluded: chain C residue 806 ASN Chi-restraints excluded: chain C residue 809 THR Chi-restraints excluded: chain D residue 340 GLN Chi-restraints excluded: chain D residue 345 ILE Chi-restraints excluded: chain D residue 348 PRO Chi-restraints excluded: chain D residue 354 ASP Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 364 THR Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 375 PHE Chi-restraints excluded: chain D residue 379 LEU Chi-restraints excluded: chain D residue 382 ASN Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 410 THR Chi-restraints excluded: chain D residue 413 ILE Chi-restraints excluded: chain D residue 415 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 423 ASN Chi-restraints excluded: chain D residue 445 THR Chi-restraints excluded: chain D residue 451 THR Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 472 ASN Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 488 PHE Chi-restraints excluded: chain D residue 492 THR Chi-restraints excluded: chain D residue 496 ASN Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 509 VAL Chi-restraints excluded: chain D residue 515 ASN Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain D residue 520 LYS Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 526 VAL Chi-restraints excluded: chain D residue 541 ARG Chi-restraints excluded: chain D residue 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 567 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 573 TYR Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 579 TYR Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 594 PHE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 624 SER Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 639 GLN Chi-restraints excluded: chain D residue 645 LEU Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 654 LEU Chi-restraints excluded: chain D residue 668 ILE Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 672 THR Chi-restraints excluded: chain D residue 675 TYR Chi-restraints excluded: chain D residue 679 ILE Chi-restraints excluded: chain D residue 687 LEU Chi-restraints excluded: chain D residue 690 ASN Chi-restraints excluded: chain D residue 691 THR Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 710 THR Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 732 ASN Chi-restraints excluded: chain D residue 734 ARG Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 742 ASN Chi-restraints excluded: chain D residue 746 ILE Chi-restraints excluded: chain D residue 769 ILE Chi-restraints excluded: chain D residue 773 TRP Chi-restraints excluded: chain D residue 787 ILE Chi-restraints excluded: chain D residue 791 TYR Chi-restraints excluded: chain D residue 794 ASN Chi-restraints excluded: chain D residue 796 THR Chi-restraints excluded: chain D residue 799 GLU Chi-restraints excluded: chain D residue 803 ASN Chi-restraints excluded: chain D residue 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 345 ILE Chi-restraints excluded: chain E residue 348 PRO Chi-restraints excluded: chain E residue 353 LYS Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 364 THR Chi-restraints excluded: chain E residue 375 PHE Chi-restraints excluded: chain E residue 378 SER Chi-restraints excluded: chain E residue 379 LEU Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 382 ASN Chi-restraints excluded: chain E residue 388 ILE Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 407 GLU Chi-restraints excluded: chain E residue 410 THR Chi-restraints excluded: chain E residue 412 ASN Chi-restraints excluded: chain E residue 413 ILE Chi-restraints excluded: chain E residue 415 VAL Chi-restraints excluded: chain E residue 421 VAL Chi-restraints excluded: chain E residue 423 ASN Chi-restraints excluded: chain E residue 425 VAL Chi-restraints excluded: chain E residue 451 THR Chi-restraints excluded: chain E residue 458 LEU Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 464 LEU Chi-restraints excluded: chain E residue 465 LYS Chi-restraints excluded: chain E residue 466 VAL Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 470 THR Chi-restraints excluded: chain E residue 483 PHE Chi-restraints excluded: chain E residue 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 502 THR Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 509 VAL Chi-restraints excluded: chain E residue 515 ASN Chi-restraints excluded: chain E residue 519 VAL Chi-restraints excluded: chain E residue 520 LYS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 524 VAL Chi-restraints excluded: chain E residue 526 VAL Chi-restraints excluded: chain E residue 534 GLU Chi-restraints excluded: chain E residue 544 THR Chi-restraints excluded: chain E residue 545 VAL Chi-restraints excluded: chain E residue 561 PHE Chi-restraints excluded: chain E residue 563 SER Chi-restraints excluded: chain E residue 565 GLU Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 575 SER Chi-restraints excluded: chain E residue 579 TYR Chi-restraints excluded: chain E residue 580 PHE Chi-restraints excluded: chain E residue 585 ILE Chi-restraints excluded: chain E residue 594 PHE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 607 LYS Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 645 LEU Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 653 THR Chi-restraints excluded: chain E residue 666 ASN Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 669 ASP Chi-restraints excluded: chain E residue 670 SER Chi-restraints excluded: chain E residue 672 THR Chi-restraints excluded: chain E residue 687 LEU Chi-restraints excluded: chain E residue 690 ASN Chi-restraints excluded: chain E residue 691 THR Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 733 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 737 THR Chi-restraints excluded: chain E residue 739 VAL Chi-restraints excluded: chain E residue 741 ARG Chi-restraints excluded: chain E residue 742 ASN Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain E residue 753 ILE Chi-restraints excluded: chain E residue 759 VAL Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 773 TRP Chi-restraints excluded: chain E residue 774 LYS Chi-restraints excluded: chain E residue 787 ILE Chi-restraints excluded: chain E residue 791 TYR Chi-restraints excluded: chain E residue 794 ASN Chi-restraints excluded: chain E residue 796 THR Chi-restraints excluded: chain E residue 803 ASN Chi-restraints excluded: chain E residue 806 ASN Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain F residue 340 GLN Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 345 ILE Chi-restraints excluded: chain F residue 348 PRO Chi-restraints excluded: chain F residue 353 LYS Chi-restraints excluded: chain F residue 361 ARG Chi-restraints excluded: chain F residue 362 ILE Chi-restraints excluded: chain F residue 364 THR Chi-restraints excluded: chain F residue 375 PHE Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 407 GLU Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 412 ASN Chi-restraints excluded: chain F residue 421 VAL Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 456 ILE Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 472 ASN Chi-restraints excluded: chain F residue 483 PHE Chi-restraints excluded: chain F residue 488 PHE Chi-restraints excluded: chain F residue 492 THR Chi-restraints excluded: chain F residue 496 ASN Chi-restraints excluded: chain F residue 497 ILE Chi-restraints excluded: chain F residue 502 THR Chi-restraints excluded: chain F residue 505 THR Chi-restraints excluded: chain F residue 514 ILE Chi-restraints excluded: chain F residue 515 ASN Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 520 LYS Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 526 VAL Chi-restraints excluded: chain F residue 536 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 552 ARG Chi-restraints excluded: chain F residue 561 PHE Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 567 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 572 PHE Chi-restraints excluded: chain F residue 575 SER Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 580 PHE Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 591 THR Chi-restraints excluded: chain F residue 597 SER Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 607 LYS Chi-restraints excluded: chain F residue 609 MET Chi-restraints excluded: chain F residue 610 PHE Chi-restraints excluded: chain F residue 617 GLN Chi-restraints excluded: chain F residue 622 ASP Chi-restraints excluded: chain F residue 624 SER Chi-restraints excluded: chain F residue 636 ILE Chi-restraints excluded: chain F residue 639 GLN Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 668 ILE Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 SER Chi-restraints excluded: chain F residue 679 ILE Chi-restraints excluded: chain F residue 687 LEU Chi-restraints excluded: chain F residue 690 ASN Chi-restraints excluded: chain F residue 691 THR Chi-restraints excluded: chain F residue 692 GLU Chi-restraints excluded: chain F residue 694 VAL Chi-restraints excluded: chain F residue 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 714 SER Chi-restraints excluded: chain F residue 717 ASN Chi-restraints excluded: chain F residue 722 PHE Chi-restraints excluded: chain F residue 734 ARG Chi-restraints excluded: chain F residue 736 ASP Chi-restraints excluded: chain F residue 737 THR Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 741 ARG Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 751 MET Chi-restraints excluded: chain F residue 753 ILE Chi-restraints excluded: chain F residue 758 MET Chi-restraints excluded: chain F residue 760 ASN Chi-restraints excluded: chain F residue 766 LYS Chi-restraints excluded: chain F residue 773 TRP Chi-restraints excluded: chain F residue 774 LYS Chi-restraints excluded: chain F residue 786 LYS Chi-restraints excluded: chain F residue 787 ILE Chi-restraints excluded: chain F residue 791 TYR Chi-restraints excluded: chain F residue 794 ASN Chi-restraints excluded: chain F residue 796 THR Chi-restraints excluded: chain F residue 799 GLU Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 10.0000 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 408 ASN ** A 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 453 ASN ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 496 ASN ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 617 GLN ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 731 ASN ** C 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 496 ASN ** E 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 625 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4058 r_free = 0.4058 target = 0.108054 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3823 r_free = 0.3823 target = 0.096280 restraints weight = 147674.805| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.096748 restraints weight = 108047.479| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3834 r_free = 0.3834 target = 0.096787 restraints weight = 92099.624| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.096874 restraints weight = 87717.315| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.096961 restraints weight = 77910.913| |-----------------------------------------------------------------------------| r_work (final): 0.3716 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6930 moved from start: 0.6581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.189 28440 Z= 1.395 Angle : 2.962 24.480 38808 Z= 1.449 Chirality : 0.138 0.825 4710 Planarity : 0.016 0.178 5214 Dihedral : 16.734 59.762 4338 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 85.10 Ramachandran Plot: Outliers : 1.10 % Allowed : 37.87 % Favored : 61.03 % Rotamer: Outliers : 25.89 % Allowed : 32.14 % Favored : 41.96 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 30.00 % Twisted General : 8.46 % 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 aren not related in a simple way. whole: -7.29 (0.10), residues: 2820 helix: -4.92 (0.14), residues: 162 sheet: -4.41 (0.15), residues: 804 loop : -5.39 (0.08), residues: 1854 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.025 0.003 ARG A 361 TYR 0.087 0.009 TYR E 765 PHE 0.070 0.011 PHE D 610 TRP 0.038 0.009 TRP C 603 HIS 0.015 0.006 HIS C 531 Details of bonding type rmsd covalent geometry : bond 0.02964 (28434) covalent geometry : angle 2.96007 (38796) SS BOND : bond 0.05895 ( 6) SS BOND : angle 7.02928 ( 12) hydrogen bonds : bond 0.14236 ( 264) hydrogen bonds : angle 12.35411 ( 702) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8643.53 seconds wall clock time: 149 minutes 38.55 seconds (8978.55 seconds total)