Starting phenix.real_space_refine on Tue Jun 24 14:11:40 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6ody_20024/06_2025/6ody_20024.cif Found real_map, /net/cci-nas-00/data/ceres_data/6ody_20024/06_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 { real_map_files = "/net/cci-nas-00/data/ceres_data/6ody_20024/06_2025/6ody_20024.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6ody_20024/06_2025/6ody_20024.map" model { file = "/net/cci-nas-00/data/ceres_data/6ody_20024/06_2025/6ody_20024.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6ody_20024/06_2025/6ody_20024.cif" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 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): 0.51s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/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: 15.87, per 1000 atoms: 0.56 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: 7.45 Conformation dependent library (CDL) restraints added in 3.0 seconds 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: 5.22 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: 13.58 Time building geometry restraints manager: 8.70 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: 0.25 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'B' selection = chain 'E' selection = chain 'D' 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: 1.930 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: 1.080 Check model and map are aligned: 0.210 Set scattering table: 0.240 Process input model: 65.430 Find NCS groups from input model: 0.630 Set up NCS constraints: 0.140 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.730 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 72.420 ------------------------------------------------------------------------------- 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 : 18.28 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -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 TRP 0.018 0.004 TRP B 577 HIS 0.009 0.004 HIS B 531 PHE 0.034 0.005 PHE E 635 TYR 0.036 0.005 TYR E 579 ARG 0.008 0.002 ARG B 592 Details of bonding type rmsd hydrogen bonds : bond 0.30529 ( 264) hydrogen bonds : angle 11.98519 ( 702) SS BOND : bond 0.04454 ( 6) SS BOND : angle 5.26457 ( 12) covalent geometry : bond 0.00982 (28434) covalent geometry : angle 1.59052 (38796) *********************** 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 : 2.513 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: 0.8543 (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: 0.7170 (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: 0.6726 (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: 0.2221 (p-90) REVERT: E 663 MET cc_start: 0.7489 (mmt) cc_final: 0.7236 (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: 0.5841 (mp) REVERT: F 405 LEU cc_start: 0.8442 (tp) cc_final: 0.8220 (tt) REVERT: F 692 GLU cc_start: 0.7305 (tt0) cc_final: 0.6760 (pp20) REVERT: F 723 LYS cc_start: 0.5597 (mttt) cc_final: 0.5301 (mttm) outliers start: 74 outliers final: 32 residues processed: 334 average time/residue: 0.4565 time to fit residues: 235.6677 Evaluate side-chains 222 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 188 time to evaluate : 2.739 ------------------------------------------------------------------------------- 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 469 HIS ** 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 ** 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 666 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 469 HIS ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 543 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 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 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 ** 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 469 HIS ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4097 r_free = 0.4097 target = 0.109828 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3852 r_free = 0.3852 target = 0.097564 restraints weight = 147070.009| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3858 r_free = 0.3858 target = 0.097856 restraints weight = 112200.704| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3860 r_free = 0.3860 target = 0.097928 restraints weight = 98456.271| |-----------------------------------------------------------------------------| r_work (final): 0.3737 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6884 moved from start: 0.4721 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.192 28440 Z= 1.411 Angle : 2.988 32.820 38808 Z= 1.446 Chirality : 0.136 0.763 4710 Planarity : 0.015 0.134 5214 Dihedral : 15.352 56.806 4350 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 73.04 Ramachandran Plot: Outliers : 1.42 % Allowed : 26.77 % Favored : 71.81 % Rotamer: Outliers : 16.50 % Allowed : 22.58 % Favored : 60.93 % Cbeta Deviations : 0.10 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 5.97 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -6.18 (0.12), residues: 2820 helix: -4.33 (0.26), residues: 138 sheet: -3.42 (0.18), residues: 744 loop : -4.73 (0.09), residues: 1938 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.008 TRP F 577 HIS 0.013 0.004 HIS B 531 PHE 0.059 0.010 PHE A 483 TYR 0.086 0.011 TYR E 579 ARG 0.017 0.003 ARG E 583 Details of bonding type rmsd hydrogen bonds : bond 0.14210 ( 264) hydrogen bonds : angle 11.94119 ( 702) SS BOND : bond 0.05783 ( 6) SS BOND : angle 6.17141 ( 12) covalent geometry : bond 0.02996 (28434) covalent geometry : angle 2.98649 (38796) *********************** 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 523 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 388 poor density : 135 time to evaluate : 5.372 Fit side-chains revert: symmetry clash REVERT: A 405 LEU cc_start: 0.8524 (OUTLIER) cc_final: 0.8044 (tp) REVERT: A 488 PHE cc_start: 0.7487 (OUTLIER) cc_final: 0.6454 (m-10) REVERT: A 609 MET cc_start: 0.8330 (OUTLIER) cc_final: 0.7936 (tpp) REVERT: A 676 LYS cc_start: 0.6048 (mttt) cc_final: 0.5404 (mttm) REVERT: A 692 GLU cc_start: 0.7837 (tt0) cc_final: 0.7039 (pp20) REVERT: A 722 PHE cc_start: 0.7195 (OUTLIER) cc_final: 0.6714 (m-80) REVERT: B 464 LEU cc_start: 0.8601 (OUTLIER) cc_final: 0.8286 (tp) REVERT: B 486 LEU cc_start: 0.8382 (OUTLIER) cc_final: 0.8128 (mt) REVERT: B 663 MET cc_start: 0.7379 (mmt) cc_final: 0.6558 (mmt) REVERT: B 722 PHE cc_start: 0.7132 (OUTLIER) cc_final: 0.6536 (m-80) REVERT: B 751 MET cc_start: 0.7066 (mmt) cc_final: 0.6706 (mmt) REVERT: B 755 ASN cc_start: 0.4495 (t0) cc_final: 0.3988 (t0) REVERT: B 791 TYR cc_start: 0.5704 (OUTLIER) cc_final: 0.3680 (t80) REVERT: B 794 ASN cc_start: 0.3393 (OUTLIER) cc_final: 0.3032 (t0) REVERT: B 806 ASN cc_start: 0.3917 (OUTLIER) cc_final: 0.3460 (m-40) REVERT: C 609 MET cc_start: 0.8066 (OUTLIER) cc_final: 0.7446 (tpp) REVERT: C 736 ASP cc_start: 0.5150 (OUTLIER) cc_final: 0.4777 (t70) REVERT: C 766 LYS cc_start: 0.5041 (OUTLIER) cc_final: 0.4442 (mtpt) REVERT: D 375 PHE cc_start: 0.8009 (OUTLIER) cc_final: 0.7578 (m-80) REVERT: D 405 LEU cc_start: 0.8532 (OUTLIER) cc_final: 0.8045 (tp) REVERT: D 488 PHE cc_start: 0.7461 (OUTLIER) cc_final: 0.6431 (m-10) REVERT: D 609 MET cc_start: 0.8300 (OUTLIER) cc_final: 0.7893 (tpp) REVERT: D 676 LYS cc_start: 0.6044 (mttt) cc_final: 0.5398 (mttm) REVERT: D 692 GLU cc_start: 0.7836 (tt0) cc_final: 0.7046 (pp20) REVERT: D 722 PHE cc_start: 0.7206 (OUTLIER) cc_final: 0.6725 (m-80) REVERT: E 375 PHE cc_start: 0.8111 (OUTLIER) cc_final: 0.7635 (m-80) REVERT: E 464 LEU cc_start: 0.8598 (OUTLIER) cc_final: 0.8287 (tp) REVERT: E 486 LEU cc_start: 0.8363 (OUTLIER) cc_final: 0.8114 (mt) REVERT: E 609 MET cc_start: 0.8134 (OUTLIER) cc_final: 0.7861 (tmm) REVERT: E 663 MET cc_start: 0.7374 (mmt) cc_final: 0.6528 (mmt) REVERT: E 722 PHE cc_start: 0.7134 (OUTLIER) cc_final: 0.6534 (m-80) REVERT: E 751 MET cc_start: 0.7071 (mmt) cc_final: 0.6707 (mmt) REVERT: E 755 ASN cc_start: 0.4455 (t0) cc_final: 0.3955 (t0) REVERT: E 791 TYR cc_start: 0.5705 (OUTLIER) cc_final: 0.3676 (t80) REVERT: E 794 ASN cc_start: 0.3369 (OUTLIER) cc_final: 0.3013 (t0) REVERT: E 806 ASN cc_start: 0.3973 (OUTLIER) cc_final: 0.3487 (m-40) REVERT: F 609 MET cc_start: 0.8056 (OUTLIER) cc_final: 0.7477 (tpp) REVERT: F 736 ASP cc_start: 0.5142 (OUTLIER) cc_final: 0.4770 (t70) REVERT: F 766 LYS cc_start: 0.5071 (OUTLIER) cc_final: 0.4465 (mtpt) outliers start: 388 outliers final: 243 residues processed: 490 average time/residue: 0.4178 time to fit residues: 353.1067 Evaluate side-chains 412 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 272 poor density : 140 time to evaluate : 2.757 ------------------------------------------------------------------------------- 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 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 794 ASN 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 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 342 THR 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 405 LEU 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 515 ASN 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 552 ARG 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 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 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 545 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 736 ASP Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 758 MET 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: 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 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 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 ** 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 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 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 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 511 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 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 ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 HIS ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 543 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 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 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 Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4077 r_free = 0.4077 target = 0.109058 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.097040 restraints weight = 147819.384| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3850 r_free = 0.3850 target = 0.097587 restraints weight = 107369.636| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3847 r_free = 0.3847 target = 0.097437 restraints weight = 100154.363| |-----------------------------------------------------------------------------| r_work (final): 0.3724 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6905 moved from start: 0.5393 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= 1.402 Angle : 2.991 32.879 38808 Z= 1.451 Chirality : 0.136 0.663 4710 Planarity : 0.015 0.156 5214 Dihedral : 15.940 58.843 4338 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 78.38 Ramachandran Plot: Outliers : 0.96 % Allowed : 32.09 % Favored : 66.95 % Rotamer: Outliers : 24.53 % Allowed : 24.74 % Favored : 50.72 % Cbeta Deviations : 0.16 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 7.27 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -6.68 (0.11), residues: 2820 helix: -4.56 (0.21), residues: 138 sheet: -3.87 (0.16), residues: 810 loop : -5.04 (0.09), residues: 1872 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.008 TRP F 577 HIS 0.016 0.004 HIS E 385 PHE 0.061 0.011 PHE E 610 TYR 0.078 0.010 TYR B 579 ARG 0.017 0.003 ARG B 583 Details of bonding type rmsd hydrogen bonds : bond 0.14153 ( 264) hydrogen bonds : angle 12.07702 ( 702) SS BOND : bond 0.05924 ( 6) SS BOND : angle 6.53828 ( 12) covalent geometry : bond 0.02976 (28434) covalent geometry : angle 2.98949 (38796) *********************** 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 715 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 577 poor density : 138 time to evaluate : 2.775 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 405 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8343 (tp) REVERT: A 488 PHE cc_start: 0.7409 (OUTLIER) cc_final: 0.6387 (m-10) REVERT: A 594 PHE cc_start: 0.8288 (OUTLIER) cc_final: 0.7888 (t80) REVERT: A 609 MET cc_start: 0.8500 (OUTLIER) cc_final: 0.7021 (tpp) REVERT: A 675 TYR cc_start: 0.5621 (OUTLIER) cc_final: 0.3706 (m-80) REVERT: A 676 LYS cc_start: 0.6153 (mttt) cc_final: 0.5427 (mttm) REVERT: A 692 GLU cc_start: 0.7810 (tt0) cc_final: 0.6994 (pp20) REVERT: A 722 PHE cc_start: 0.7164 (OUTLIER) cc_final: 0.6576 (m-80) REVERT: A 760 ASN cc_start: 0.6827 (OUTLIER) cc_final: 0.6570 (m110) REVERT: B 464 LEU cc_start: 0.8593 (OUTLIER) cc_final: 0.8212 (tp) REVERT: B 486 LEU cc_start: 0.8285 (OUTLIER) cc_final: 0.8050 (mt) REVERT: B 561 PHE cc_start: 0.7087 (OUTLIER) cc_final: 0.6733 (m-80) REVERT: B 663 MET cc_start: 0.7542 (mmt) cc_final: 0.7277 (mmt) REVERT: B 722 PHE cc_start: 0.7032 (OUTLIER) cc_final: 0.6485 (m-80) REVERT: B 755 ASN cc_start: 0.4510 (t0) cc_final: 0.3952 (t0) REVERT: B 791 TYR cc_start: 0.5354 (OUTLIER) cc_final: 0.3663 (t80) REVERT: B 803 ASN cc_start: 0.5850 (OUTLIER) cc_final: 0.5389 (t0) REVERT: B 806 ASN cc_start: 0.4008 (OUTLIER) cc_final: 0.3596 (m-40) REVERT: C 464 LEU cc_start: 0.8598 (OUTLIER) cc_final: 0.8316 (tp) REVERT: C 520 LYS cc_start: 0.8166 (OUTLIER) cc_final: 0.7836 (tttm) REVERT: C 594 PHE cc_start: 0.8166 (OUTLIER) cc_final: 0.7787 (t80) REVERT: C 609 MET cc_start: 0.7552 (OUTLIER) cc_final: 0.6472 (tpp) REVERT: C 654 LEU cc_start: 0.8556 (OUTLIER) cc_final: 0.8312 (tt) REVERT: C 736 ASP cc_start: 0.5520 (OUTLIER) cc_final: 0.4842 (t70) REVERT: C 791 TYR cc_start: 0.5815 (OUTLIER) cc_final: 0.5009 (t80) REVERT: C 799 GLU cc_start: 0.2688 (OUTLIER) cc_final: 0.2433 (tt0) REVERT: C 803 ASN cc_start: 0.5501 (OUTLIER) cc_final: 0.5185 (t0) REVERT: D 375 PHE cc_start: 0.8161 (OUTLIER) cc_final: 0.7515 (m-80) REVERT: D 405 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8348 (tp) REVERT: D 488 PHE cc_start: 0.7359 (OUTLIER) cc_final: 0.6341 (m-10) REVERT: D 594 PHE cc_start: 0.8273 (OUTLIER) cc_final: 0.7875 (t80) REVERT: D 609 MET cc_start: 0.8472 (OUTLIER) cc_final: 0.6937 (tpp) REVERT: D 675 TYR cc_start: 0.5604 (OUTLIER) cc_final: 0.3694 (m-80) REVERT: D 676 LYS cc_start: 0.6154 (mttt) cc_final: 0.5424 (mttm) REVERT: D 692 GLU cc_start: 0.7814 (tt0) cc_final: 0.7004 (pp20) REVERT: D 722 PHE cc_start: 0.7173 (OUTLIER) cc_final: 0.6586 (m-80) REVERT: D 760 ASN cc_start: 0.6820 (OUTLIER) cc_final: 0.6564 (m110) REVERT: E 375 PHE cc_start: 0.8068 (OUTLIER) cc_final: 0.7763 (m-80) REVERT: E 464 LEU cc_start: 0.8598 (OUTLIER) cc_final: 0.8214 (tp) REVERT: E 486 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.8030 (mt) REVERT: E 561 PHE cc_start: 0.7058 (OUTLIER) cc_final: 0.6699 (m-10) REVERT: E 609 MET cc_start: 0.8010 (OUTLIER) cc_final: 0.6697 (tpp) REVERT: E 663 MET cc_start: 0.7562 (mmt) cc_final: 0.7303 (mmt) REVERT: E 722 PHE cc_start: 0.7031 (OUTLIER) cc_final: 0.6478 (m-80) REVERT: E 755 ASN cc_start: 0.4464 (t0) cc_final: 0.3920 (t0) REVERT: E 791 TYR cc_start: 0.5359 (OUTLIER) cc_final: 0.3769 (t80) REVERT: E 803 ASN cc_start: 0.5917 (OUTLIER) cc_final: 0.5452 (t0) REVERT: E 806 ASN cc_start: 0.4031 (OUTLIER) cc_final: 0.3628 (m-40) REVERT: F 464 LEU cc_start: 0.8615 (OUTLIER) cc_final: 0.8351 (tp) REVERT: F 520 LYS cc_start: 0.8151 (OUTLIER) cc_final: 0.7802 (tttm) REVERT: F 594 PHE cc_start: 0.8103 (OUTLIER) cc_final: 0.7798 (t80) REVERT: F 609 MET cc_start: 0.7541 (OUTLIER) cc_final: 0.6453 (tpp) REVERT: F 654 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.8312 (tt) REVERT: F 675 TYR cc_start: 0.6203 (OUTLIER) cc_final: 0.5990 (m-80) REVERT: F 736 ASP cc_start: 0.5510 (OUTLIER) cc_final: 0.4845 (t70) REVERT: F 791 TYR cc_start: 0.5827 (OUTLIER) cc_final: 0.5013 (t80) REVERT: F 799 GLU cc_start: 0.2640 (OUTLIER) cc_final: 0.2397 (tt0) REVERT: F 803 ASN cc_start: 0.5542 (OUTLIER) cc_final: 0.5209 (t0) outliers start: 577 outliers final: 373 residues processed: 674 average time/residue: 0.3973 time to fit residues: 444.4097 Evaluate side-chains 562 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 423 poor density : 139 time to evaluate : 2.806 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 349 PHE Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 361 ARG 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 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 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 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 515 ASN 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 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 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 751 MET 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 342 THR 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 361 ARG 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 381 THR 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 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 515 ASN 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 551 THR Chi-restraints excluded: chain D residue 552 ARG 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 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 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 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 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 585 ILE Chi-restraints excluded: chain E residue 594 PHE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 609 MET 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 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 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 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 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 751 MET Chi-restraints excluded: chain F residue 758 MET Chi-restraints excluded: chain F residue 760 ASN 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=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 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 511 ASN ** 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 764 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 ** 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 587 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 ** 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 511 ASN ** C 515 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 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 ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 HIS ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 543 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 587 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 733 ASN ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 764 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 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 Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4066 r_free = 0.4066 target = 0.108529 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3830 r_free = 0.3830 target = 0.096640 restraints weight = 149405.878| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.097116 restraints weight = 108442.991| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3840 r_free = 0.3840 target = 0.097097 restraints weight = 98830.189| |-----------------------------------------------------------------------------| r_work (final): 0.3719 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6915 moved from start: 0.5861 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= 1.396 Angle : 2.973 33.781 38808 Z= 1.445 Chirality : 0.136 0.664 4710 Planarity : 0.016 0.167 5214 Dihedral : 16.247 59.520 4338 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 80.43 Ramachandran Plot: Outliers : 1.21 % Allowed : 33.40 % Favored : 65.39 % Rotamer: Outliers : 25.89 % Allowed : 27.04 % Favored : 47.07 % Cbeta Deviations : 0.16 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 7.88 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -6.79 (0.11), residues: 2820 helix: -4.81 (0.16), residues: 162 sheet: -3.94 (0.17), residues: 744 loop : -5.09 (0.09), residues: 1914 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.009 TRP A 577 HIS 0.016 0.005 HIS B 385 PHE 0.064 0.011 PHE E 561 TYR 0.077 0.010 TYR F 579 ARG 0.024 0.003 ARG B 361 Details of bonding type rmsd hydrogen bonds : bond 0.14127 ( 264) hydrogen bonds : angle 12.09335 ( 702) SS BOND : bond 0.05925 ( 6) SS BOND : angle 6.67903 ( 12) covalent geometry : bond 0.02965 (28434) covalent geometry : angle 2.97076 (38796) *********************** 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 742 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 609 poor density : 133 time to evaluate : 2.801 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 405 LEU cc_start: 0.8735 (OUTLIER) cc_final: 0.8483 (tp) REVERT: A 488 PHE cc_start: 0.7678 (OUTLIER) cc_final: 0.6427 (m-10) REVERT: A 594 PHE cc_start: 0.8353 (OUTLIER) cc_final: 0.7933 (t80) REVERT: A 609 MET cc_start: 0.8154 (OUTLIER) cc_final: 0.7263 (tpp) REVERT: A 675 TYR cc_start: 0.5513 (OUTLIER) cc_final: 0.3765 (m-80) REVERT: A 676 LYS cc_start: 0.6157 (mttt) cc_final: 0.5412 (mttm) REVERT: A 692 GLU cc_start: 0.7837 (tt0) cc_final: 0.6949 (pp20) REVERT: A 703 TYR cc_start: 0.3942 (OUTLIER) cc_final: 0.3430 (m-10) REVERT: A 760 ASN cc_start: 0.6793 (OUTLIER) cc_final: 0.6569 (m110) REVERT: A 769 ILE cc_start: 0.7283 (OUTLIER) cc_final: 0.7038 (tt) REVERT: A 773 TRP cc_start: 0.4677 (OUTLIER) cc_final: 0.4428 (t60) REVERT: B 464 LEU cc_start: 0.8549 (OUTLIER) cc_final: 0.8219 (tp) REVERT: B 520 LYS cc_start: 0.8341 (OUTLIER) cc_final: 0.8009 (tttm) REVERT: B 561 PHE cc_start: 0.6830 (OUTLIER) cc_final: 0.6138 (m-10) REVERT: B 663 MET cc_start: 0.7079 (mmt) cc_final: 0.6848 (mmt) REVERT: B 666 ASN cc_start: 0.4541 (OUTLIER) cc_final: 0.4176 (t0) REVERT: B 722 PHE cc_start: 0.7044 (OUTLIER) cc_final: 0.6484 (m-80) REVERT: B 755 ASN cc_start: 0.4629 (t0) cc_final: 0.4028 (t0) REVERT: B 765 TYR cc_start: 0.5403 (m-80) cc_final: 0.5170 (m-80) REVERT: B 791 TYR cc_start: 0.5563 (OUTLIER) cc_final: 0.3620 (t80) REVERT: B 803 ASN cc_start: 0.5777 (OUTLIER) cc_final: 0.5305 (t0) REVERT: B 806 ASN cc_start: 0.4207 (OUTLIER) cc_final: 0.3775 (m-40) REVERT: C 407 GLU cc_start: 0.8435 (OUTLIER) cc_final: 0.8060 (mp0) REVERT: C 464 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8228 (tp) REVERT: C 520 LYS cc_start: 0.8210 (OUTLIER) cc_final: 0.7897 (tttm) REVERT: C 594 PHE cc_start: 0.8210 (OUTLIER) cc_final: 0.7636 (t80) REVERT: C 609 MET cc_start: 0.7613 (OUTLIER) cc_final: 0.6595 (tpp) REVERT: C 654 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8326 (tt) REVERT: C 722 PHE cc_start: 0.7336 (OUTLIER) cc_final: 0.6652 (m-80) REVERT: C 736 ASP cc_start: 0.5726 (OUTLIER) cc_final: 0.5124 (t0) REVERT: C 766 LYS cc_start: 0.4802 (OUTLIER) cc_final: 0.4337 (mtpt) REVERT: C 786 LYS cc_start: 0.5858 (OUTLIER) cc_final: 0.5615 (tppt) REVERT: C 791 TYR cc_start: 0.5907 (OUTLIER) cc_final: 0.5126 (t80) REVERT: C 799 GLU cc_start: 0.2605 (OUTLIER) cc_final: 0.2395 (tt0) REVERT: C 803 ASN cc_start: 0.5457 (OUTLIER) cc_final: 0.5101 (t0) REVERT: D 375 PHE cc_start: 0.8052 (OUTLIER) cc_final: 0.7203 (m-80) REVERT: D 405 LEU cc_start: 0.8709 (OUTLIER) cc_final: 0.8453 (tp) REVERT: D 488 PHE cc_start: 0.7605 (OUTLIER) cc_final: 0.6359 (m-10) REVERT: D 594 PHE cc_start: 0.8360 (OUTLIER) cc_final: 0.7950 (t80) REVERT: D 609 MET cc_start: 0.8172 (OUTLIER) cc_final: 0.7242 (tpp) REVERT: D 675 TYR cc_start: 0.5512 (OUTLIER) cc_final: 0.3768 (m-80) REVERT: D 676 LYS cc_start: 0.6153 (mttt) cc_final: 0.5403 (mttm) REVERT: D 692 GLU cc_start: 0.7837 (tt0) cc_final: 0.6957 (pp20) REVERT: D 703 TYR cc_start: 0.3935 (OUTLIER) cc_final: 0.3423 (m-10) REVERT: D 760 ASN cc_start: 0.6797 (OUTLIER) cc_final: 0.6570 (m110) REVERT: D 769 ILE cc_start: 0.7290 (OUTLIER) cc_final: 0.7042 (tt) REVERT: D 773 TRP cc_start: 0.4796 (OUTLIER) cc_final: 0.4516 (t60) REVERT: E 464 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8218 (tp) REVERT: E 520 LYS cc_start: 0.8338 (OUTLIER) cc_final: 0.8001 (tttm) REVERT: E 561 PHE cc_start: 0.7178 (OUTLIER) cc_final: 0.6557 (m-10) REVERT: E 609 MET cc_start: 0.8153 (OUTLIER) cc_final: 0.6968 (tpp) REVERT: E 663 MET cc_start: 0.7066 (mmt) cc_final: 0.6839 (mmt) REVERT: E 666 ASN cc_start: 0.4537 (OUTLIER) cc_final: 0.4168 (t0) REVERT: E 722 PHE cc_start: 0.7035 (OUTLIER) cc_final: 0.6474 (m-80) REVERT: E 755 ASN cc_start: 0.4630 (t0) cc_final: 0.4025 (t0) REVERT: E 765 TYR cc_start: 0.5392 (m-80) cc_final: 0.5173 (m-80) REVERT: E 791 TYR cc_start: 0.5602 (OUTLIER) cc_final: 0.3659 (t80) REVERT: E 803 ASN cc_start: 0.5908 (OUTLIER) cc_final: 0.5427 (t0) REVERT: E 806 ASN cc_start: 0.4233 (OUTLIER) cc_final: 0.3800 (m-40) REVERT: F 353 LYS cc_start: 0.7328 (OUTLIER) cc_final: 0.7001 (pttt) REVERT: F 464 LEU cc_start: 0.8585 (OUTLIER) cc_final: 0.8316 (tp) REVERT: F 520 LYS cc_start: 0.8251 (OUTLIER) cc_final: 0.7929 (tttm) REVERT: F 594 PHE cc_start: 0.8201 (OUTLIER) cc_final: 0.7645 (t80) REVERT: F 609 MET cc_start: 0.7538 (OUTLIER) cc_final: 0.6476 (tpp) REVERT: F 654 LEU cc_start: 0.8524 (OUTLIER) cc_final: 0.8322 (tt) REVERT: F 719 GLU cc_start: 0.6240 (OUTLIER) cc_final: 0.5971 (tp30) REVERT: F 722 PHE cc_start: 0.7258 (OUTLIER) cc_final: 0.6668 (m-80) REVERT: F 736 ASP cc_start: 0.5746 (OUTLIER) cc_final: 0.5110 (t0) REVERT: F 766 LYS cc_start: 0.4811 (OUTLIER) cc_final: 0.4350 (mtpt) REVERT: F 786 LYS cc_start: 0.5765 (OUTLIER) cc_final: 0.5520 (tppt) REVERT: F 791 TYR cc_start: 0.5909 (OUTLIER) cc_final: 0.5051 (t80) REVERT: F 799 GLU cc_start: 0.3161 (OUTLIER) cc_final: 0.2910 (tt0) REVERT: F 803 ASN cc_start: 0.5479 (OUTLIER) cc_final: 0.5102 (t0) outliers start: 609 outliers final: 426 residues processed: 701 average time/residue: 0.3541 time to fit residues: 422.0250 Evaluate side-chains 625 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 489 poor density : 136 time to evaluate : 3.951 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 342 THR 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 361 ARG 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 421 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 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 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 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 706 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 732 ASN 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 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 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 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 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 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 746 ILE 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 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 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 515 ASN 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 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 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 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 D residue 342 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 361 ARG 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 412 ASN 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 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 552 ARG 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 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 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 706 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 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 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 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 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 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 605 THR Chi-restraints excluded: chain E residue 609 MET 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 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 721 GLN 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 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 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 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 483 PHE Chi-restraints excluded: chain F residue 488 PHE 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 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 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 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=3.50 ------------------------------------------------------------------------------- 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 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** ** A 764 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 587 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 ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 531 HIS ** 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 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 ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 HIS ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 543 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 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** ** E 764 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 515 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 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 Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4064 r_free = 0.4064 target = 0.108440 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3831 r_free = 0.3831 target = 0.096656 restraints weight = 147735.819| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.097067 restraints weight = 106683.034| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.096983 restraints weight = 100371.353| |-----------------------------------------------------------------------------| r_work (final): 0.3715 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6919 moved from start: 0.6058 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= 1.393 Angle : 2.966 30.529 38808 Z= 1.444 Chirality : 0.137 0.689 4710 Planarity : 0.016 0.174 5214 Dihedral : 16.358 58.912 4338 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 81.80 Ramachandran Plot: Outliers : 1.03 % Allowed : 34.57 % Favored : 64.40 % Rotamer: Outliers : 26.87 % Allowed : 27.42 % Favored : 45.71 % Cbeta Deviations : 0.10 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 8.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -6.86 (0.11), residues: 2820 helix: -4.73 (0.17), residues: 138 sheet: -4.03 (0.17), residues: 744 loop : -5.14 (0.09), residues: 1938 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.009 TRP D 577 HIS 0.016 0.005 HIS B 385 PHE 0.063 0.011 PHE D 610 TYR 0.076 0.009 TYR E 791 ARG 0.023 0.003 ARG E 361 Details of bonding type rmsd hydrogen bonds : bond 0.14272 ( 264) hydrogen bonds : angle 12.25294 ( 702) SS BOND : bond 0.05856 ( 6) SS BOND : angle 6.64564 ( 12) covalent geometry : bond 0.02959 (28434) covalent geometry : angle 2.96421 (38796) *********************** 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 762 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 632 poor density : 130 time to evaluate : 2.608 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8525 (OUTLIER) cc_final: 0.8289 (mm) REVERT: A 488 PHE cc_start: 0.7659 (OUTLIER) cc_final: 0.6337 (m-10) REVERT: A 561 PHE cc_start: 0.6522 (OUTLIER) cc_final: 0.6161 (m-10) REVERT: A 573 TYR cc_start: 0.7060 (OUTLIER) cc_final: 0.6292 (m-10) REVERT: A 594 PHE cc_start: 0.8355 (OUTLIER) cc_final: 0.8018 (t80) REVERT: A 609 MET cc_start: 0.8087 (OUTLIER) cc_final: 0.6980 (tpp) REVERT: A 675 TYR cc_start: 0.5636 (OUTLIER) cc_final: 0.3536 (m-80) REVERT: A 676 LYS cc_start: 0.6176 (mttt) cc_final: 0.5432 (mttm) REVERT: A 692 GLU cc_start: 0.7854 (tt0) cc_final: 0.7057 (pp20) REVERT: A 703 TYR cc_start: 0.4275 (OUTLIER) cc_final: 0.3578 (m-10) REVERT: A 719 GLU cc_start: 0.5465 (OUTLIER) cc_final: 0.5197 (tp30) REVERT: A 734 ARG cc_start: 0.6118 (OUTLIER) cc_final: 0.4946 (ttp-170) REVERT: A 803 ASN cc_start: 0.5322 (OUTLIER) cc_final: 0.4861 (t0) REVERT: B 464 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8263 (tp) REVERT: B 520 LYS cc_start: 0.8344 (OUTLIER) cc_final: 0.7981 (tttm) REVERT: B 572 PHE cc_start: 0.8056 (OUTLIER) cc_final: 0.7782 (t80) REVERT: B 663 MET cc_start: 0.7254 (mmt) cc_final: 0.6972 (mmt) REVERT: B 666 ASN cc_start: 0.3991 (OUTLIER) cc_final: 0.3604 (t0) REVERT: B 675 TYR cc_start: 0.6471 (OUTLIER) cc_final: 0.6186 (m-80) REVERT: B 722 PHE cc_start: 0.7057 (OUTLIER) cc_final: 0.6494 (m-80) REVERT: B 765 TYR cc_start: 0.5393 (m-80) cc_final: 0.5101 (m-80) REVERT: B 791 TYR cc_start: 0.5823 (OUTLIER) cc_final: 0.3972 (t80) REVERT: B 799 GLU cc_start: 0.3239 (OUTLIER) cc_final: 0.2915 (tt0) REVERT: B 803 ASN cc_start: 0.5888 (OUTLIER) cc_final: 0.5403 (t0) REVERT: B 806 ASN cc_start: 0.4419 (OUTLIER) cc_final: 0.3986 (m-40) REVERT: C 346 ASP cc_start: 0.6288 (OUTLIER) cc_final: 0.5717 (t0) REVERT: C 353 LYS cc_start: 0.7278 (OUTLIER) cc_final: 0.6944 (pttt) REVERT: C 407 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.7955 (mp0) REVERT: C 420 ARG cc_start: 0.6941 (OUTLIER) cc_final: 0.6350 (mtm110) REVERT: C 464 LEU cc_start: 0.8585 (OUTLIER) cc_final: 0.8297 (tp) REVERT: C 520 LYS cc_start: 0.8294 (OUTLIER) cc_final: 0.7975 (tttm) REVERT: C 594 PHE cc_start: 0.8139 (OUTLIER) cc_final: 0.7817 (t80) REVERT: C 609 MET cc_start: 0.7577 (OUTLIER) cc_final: 0.6525 (tpp) REVERT: C 692 GLU cc_start: 0.7460 (OUTLIER) cc_final: 0.6931 (pp20) REVERT: C 722 PHE cc_start: 0.7343 (OUTLIER) cc_final: 0.6644 (m-80) REVERT: C 736 ASP cc_start: 0.5516 (OUTLIER) cc_final: 0.4844 (t0) REVERT: C 741 ARG cc_start: 0.6051 (OUTLIER) cc_final: 0.5647 (mtt90) REVERT: C 766 LYS cc_start: 0.4934 (OUTLIER) cc_final: 0.4496 (mtpt) REVERT: C 791 TYR cc_start: 0.6045 (OUTLIER) cc_final: 0.5381 (t80) REVERT: C 799 GLU cc_start: 0.2518 (OUTLIER) cc_final: 0.2268 (tt0) REVERT: C 803 ASN cc_start: 0.5524 (OUTLIER) cc_final: 0.5166 (t0) REVERT: D 362 ILE cc_start: 0.8543 (OUTLIER) cc_final: 0.8307 (mm) REVERT: D 375 PHE cc_start: 0.8032 (OUTLIER) cc_final: 0.6841 (m-80) REVERT: D 488 PHE cc_start: 0.7591 (OUTLIER) cc_final: 0.6283 (m-10) REVERT: D 561 PHE cc_start: 0.6686 (OUTLIER) cc_final: 0.6339 (m-10) REVERT: D 573 TYR cc_start: 0.7066 (OUTLIER) cc_final: 0.6291 (m-10) REVERT: D 594 PHE cc_start: 0.8344 (OUTLIER) cc_final: 0.8011 (t80) REVERT: D 609 MET cc_start: 0.8098 (OUTLIER) cc_final: 0.6896 (tpp) REVERT: D 675 TYR cc_start: 0.5641 (OUTLIER) cc_final: 0.3538 (m-80) REVERT: D 676 LYS cc_start: 0.6165 (mttt) cc_final: 0.5416 (mttm) REVERT: D 692 GLU cc_start: 0.7854 (tt0) cc_final: 0.7060 (pp20) REVERT: D 703 TYR cc_start: 0.4189 (OUTLIER) cc_final: 0.3490 (m-10) REVERT: D 719 GLU cc_start: 0.5469 (OUTLIER) cc_final: 0.5191 (tp30) REVERT: D 734 ARG cc_start: 0.6099 (OUTLIER) cc_final: 0.4962 (ttp-170) REVERT: D 803 ASN cc_start: 0.5304 (OUTLIER) cc_final: 0.4850 (t0) REVERT: E 464 LEU cc_start: 0.8527 (OUTLIER) cc_final: 0.8256 (tp) REVERT: E 520 LYS cc_start: 0.8344 (OUTLIER) cc_final: 0.7989 (tttm) REVERT: E 561 PHE cc_start: 0.7225 (OUTLIER) cc_final: 0.6545 (m-10) REVERT: E 572 PHE cc_start: 0.8048 (OUTLIER) cc_final: 0.7814 (t80) REVERT: E 579 TYR cc_start: 0.6099 (OUTLIER) cc_final: 0.5796 (p90) REVERT: E 663 MET cc_start: 0.7242 (mmt) cc_final: 0.6977 (mmt) REVERT: E 666 ASN cc_start: 0.4013 (OUTLIER) cc_final: 0.3620 (t0) REVERT: E 692 GLU cc_start: 0.7613 (tt0) cc_final: 0.7083 (pp20) REVERT: E 722 PHE cc_start: 0.7059 (OUTLIER) cc_final: 0.6484 (m-80) REVERT: E 765 TYR cc_start: 0.5370 (m-80) cc_final: 0.5051 (m-80) REVERT: E 786 LYS cc_start: 0.5267 (OUTLIER) cc_final: 0.4694 (tppt) REVERT: E 791 TYR cc_start: 0.5829 (OUTLIER) cc_final: 0.3996 (t80) REVERT: E 799 GLU cc_start: 0.3312 (OUTLIER) cc_final: 0.3002 (tt0) REVERT: E 803 ASN cc_start: 0.5992 (OUTLIER) cc_final: 0.5500 (t0) REVERT: E 806 ASN cc_start: 0.4436 (OUTLIER) cc_final: 0.4002 (m-40) REVERT: F 346 ASP cc_start: 0.6281 (OUTLIER) cc_final: 0.5708 (t0) REVERT: F 353 LYS cc_start: 0.7280 (OUTLIER) cc_final: 0.6949 (pttt) REVERT: F 420 ARG cc_start: 0.6942 (OUTLIER) cc_final: 0.6363 (mtm110) REVERT: F 464 LEU cc_start: 0.8629 (OUTLIER) cc_final: 0.8371 (tp) REVERT: F 520 LYS cc_start: 0.8304 (OUTLIER) cc_final: 0.8001 (tttm) REVERT: F 594 PHE cc_start: 0.8131 (OUTLIER) cc_final: 0.7855 (t80) REVERT: F 609 MET cc_start: 0.7558 (OUTLIER) cc_final: 0.6509 (tpp) REVERT: F 692 GLU cc_start: 0.7475 (OUTLIER) cc_final: 0.6943 (pp20) REVERT: F 722 PHE cc_start: 0.7291 (OUTLIER) cc_final: 0.6730 (m-80) REVERT: F 736 ASP cc_start: 0.5596 (OUTLIER) cc_final: 0.5141 (t0) REVERT: F 741 ARG cc_start: 0.5872 (OUTLIER) cc_final: 0.5448 (mtt90) REVERT: F 766 LYS cc_start: 0.4956 (OUTLIER) cc_final: 0.4527 (mtpt) REVERT: F 791 TYR cc_start: 0.5939 (OUTLIER) cc_final: 0.5275 (t80) REVERT: F 799 GLU cc_start: 0.2729 (OUTLIER) cc_final: 0.2455 (mp0) REVERT: F 803 ASN cc_start: 0.5941 (OUTLIER) cc_final: 0.5563 (t0) outliers start: 632 outliers final: 458 residues processed: 719 average time/residue: 0.3578 time to fit residues: 432.6435 Evaluate side-chains 669 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 534 poor density : 135 time to evaluate : 2.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 342 THR 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 361 ARG 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 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 404 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 421 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 466 VAL 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 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 690 ASN Chi-restraints excluded: chain A residue 691 THR Chi-restraints excluded: chain A residue 703 TYR Chi-restraints excluded: chain A residue 706 VAL 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 734 ARG Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 746 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 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 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 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 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 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 675 TYR 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 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 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 799 GLU 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 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 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 515 ASN 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 641 THR 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 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 342 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 361 ARG 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 412 ASN 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 520 LYS 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 552 ARG Chi-restraints excluded: chain D residue 553 SER 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 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 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 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 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 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 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 721 GLN 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 799 GLU 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 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 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 585 ILE Chi-restraints excluded: chain F residue 591 THR Chi-restraints excluded: chain F residue 594 PHE 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 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 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 ** 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** ** A 764 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 587 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 ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 531 HIS ** 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 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** D 340 GLN ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 HIS ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 543 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 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 587 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** ** E 764 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 515 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 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 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 = 0.108436 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.096793 restraints weight = 148015.986| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3835 r_free = 0.3835 target = 0.096941 restraints weight = 105707.539| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.097009 restraints weight = 102965.465| |-----------------------------------------------------------------------------| r_work (final): 0.3716 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6917 moved from start: 0.6224 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= 1.391 Angle : 2.966 30.456 38808 Z= 1.445 Chirality : 0.137 0.698 4710 Planarity : 0.016 0.177 5214 Dihedral : 16.437 57.900 4338 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 82.73 Ramachandran Plot: Outliers : 0.99 % Allowed : 34.86 % Favored : 64.15 % Rotamer: Outliers : 27.93 % Allowed : 28.49 % Favored : 43.58 % Cbeta Deviations : 0.16 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 8.17 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.00 (0.11), residues: 2820 helix: -4.75 (0.16), residues: 138 sheet: -4.16 (0.16), residues: 780 loop : -5.23 (0.09), residues: 1902 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.008 TRP A 577 HIS 0.015 0.005 HIS F 531 PHE 0.079 0.011 PHE D 610 TYR 0.075 0.009 TYR E 791 ARG 0.023 0.003 ARG B 361 Details of bonding type rmsd hydrogen bonds : bond 0.14261 ( 264) hydrogen bonds : angle 12.24758 ( 702) SS BOND : bond 0.05812 ( 6) SS BOND : angle 6.40635 ( 12) covalent geometry : bond 0.02950 (28434) covalent geometry : angle 2.96407 (38796) *********************** 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 786 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 657 poor density : 129 time to evaluate : 3.456 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8505 (OUTLIER) cc_final: 0.8279 (mm) REVERT: A 488 PHE cc_start: 0.7698 (OUTLIER) cc_final: 0.6337 (m-10) REVERT: A 573 TYR cc_start: 0.6992 (OUTLIER) cc_final: 0.6318 (m-10) REVERT: A 594 PHE cc_start: 0.8344 (OUTLIER) cc_final: 0.8013 (t80) REVERT: A 607 LYS cc_start: 0.5958 (OUTLIER) cc_final: 0.5688 (mppt) REVERT: A 675 TYR cc_start: 0.5686 (OUTLIER) cc_final: 0.3453 (m-80) REVERT: A 676 LYS cc_start: 0.6169 (mttt) cc_final: 0.5410 (mttm) REVERT: A 692 GLU cc_start: 0.7781 (tt0) cc_final: 0.6927 (pp20) REVERT: A 703 TYR cc_start: 0.4541 (OUTLIER) cc_final: 0.4200 (m-10) REVERT: A 719 GLU cc_start: 0.5790 (OUTLIER) cc_final: 0.5140 (tp30) REVERT: A 734 ARG cc_start: 0.6016 (OUTLIER) cc_final: 0.4855 (ttp-170) REVERT: A 803 ASN cc_start: 0.5466 (OUTLIER) cc_final: 0.5010 (t0) REVERT: B 464 LEU cc_start: 0.8525 (OUTLIER) cc_final: 0.8232 (tp) REVERT: B 520 LYS cc_start: 0.8341 (OUTLIER) cc_final: 0.7965 (tttm) REVERT: B 579 TYR cc_start: 0.6054 (OUTLIER) cc_final: 0.4746 (p90) REVERT: B 663 MET cc_start: 0.7204 (mmt) cc_final: 0.6932 (mmt) REVERT: B 692 GLU cc_start: 0.7674 (tt0) cc_final: 0.7052 (pp20) REVERT: B 722 PHE cc_start: 0.7075 (OUTLIER) cc_final: 0.6548 (m-80) REVERT: B 726 LEU cc_start: 0.8185 (OUTLIER) cc_final: 0.7708 (mt) REVERT: B 741 ARG cc_start: 0.5303 (OUTLIER) cc_final: 0.4597 (mtt90) REVERT: B 765 TYR cc_start: 0.5493 (m-80) cc_final: 0.4961 (m-80) REVERT: B 791 TYR cc_start: 0.5909 (OUTLIER) cc_final: 0.3927 (t80) REVERT: B 799 GLU cc_start: 0.3288 (OUTLIER) cc_final: 0.2968 (tt0) REVERT: B 803 ASN cc_start: 0.5981 (OUTLIER) cc_final: 0.5516 (t0) REVERT: B 806 ASN cc_start: 0.4617 (OUTLIER) cc_final: 0.4197 (m-40) REVERT: C 346 ASP cc_start: 0.6292 (OUTLIER) cc_final: 0.5729 (t0) REVERT: C 353 LYS cc_start: 0.7267 (OUTLIER) cc_final: 0.6973 (pttt) REVERT: C 407 GLU cc_start: 0.8536 (OUTLIER) cc_final: 0.8032 (mp0) REVERT: C 420 ARG cc_start: 0.7097 (OUTLIER) cc_final: 0.6721 (mtt90) REVERT: C 464 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8362 (tp) REVERT: C 520 LYS cc_start: 0.8293 (OUTLIER) cc_final: 0.7980 (tttm) REVERT: C 579 TYR cc_start: 0.5955 (OUTLIER) cc_final: 0.5326 (p90) REVERT: C 594 PHE cc_start: 0.8011 (OUTLIER) cc_final: 0.7783 (t80) REVERT: C 609 MET cc_start: 0.7745 (OUTLIER) cc_final: 0.6477 (tpp) REVERT: C 654 LEU cc_start: 0.8489 (OUTLIER) cc_final: 0.8257 (mt) REVERT: C 676 LYS cc_start: 0.6792 (mttt) cc_final: 0.5816 (mttm) REVERT: C 692 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.6914 (pp20) REVERT: C 734 ARG cc_start: 0.6331 (OUTLIER) cc_final: 0.6022 (ttp80) REVERT: C 736 ASP cc_start: 0.5489 (OUTLIER) cc_final: 0.4850 (t0) REVERT: C 741 ARG cc_start: 0.6240 (OUTLIER) cc_final: 0.5808 (mtt90) REVERT: C 766 LYS cc_start: 0.4978 (OUTLIER) cc_final: 0.4551 (mtpt) REVERT: C 774 LYS cc_start: 0.6795 (OUTLIER) cc_final: 0.6473 (mtpt) REVERT: C 791 TYR cc_start: 0.6086 (OUTLIER) cc_final: 0.5528 (t80) REVERT: C 799 GLU cc_start: 0.2264 (OUTLIER) cc_final: 0.2015 (tt0) REVERT: D 362 ILE cc_start: 0.8505 (OUTLIER) cc_final: 0.8279 (mm) REVERT: D 488 PHE cc_start: 0.7654 (OUTLIER) cc_final: 0.6313 (m-10) REVERT: D 573 TYR cc_start: 0.6992 (OUTLIER) cc_final: 0.6323 (m-10) REVERT: D 594 PHE cc_start: 0.8351 (OUTLIER) cc_final: 0.8025 (t80) REVERT: D 607 LYS cc_start: 0.5954 (OUTLIER) cc_final: 0.5683 (mppt) REVERT: D 675 TYR cc_start: 0.5698 (OUTLIER) cc_final: 0.3484 (m-80) REVERT: D 676 LYS cc_start: 0.6158 (mttt) cc_final: 0.5397 (mttm) REVERT: D 692 GLU cc_start: 0.7779 (tt0) cc_final: 0.6938 (pp20) REVERT: D 703 TYR cc_start: 0.4545 (OUTLIER) cc_final: 0.4194 (m-10) REVERT: D 719 GLU cc_start: 0.5781 (OUTLIER) cc_final: 0.5144 (tp30) REVERT: D 734 ARG cc_start: 0.6044 (OUTLIER) cc_final: 0.4901 (ttp-170) REVERT: D 803 ASN cc_start: 0.5397 (OUTLIER) cc_final: 0.4945 (t0) REVERT: E 464 LEU cc_start: 0.8529 (OUTLIER) cc_final: 0.8237 (tp) REVERT: E 520 LYS cc_start: 0.8340 (OUTLIER) cc_final: 0.7966 (tttm) REVERT: E 561 PHE cc_start: 0.7250 (OUTLIER) cc_final: 0.6558 (m-10) REVERT: E 579 TYR cc_start: 0.5949 (OUTLIER) cc_final: 0.4975 (p90) REVERT: E 663 MET cc_start: 0.7296 (mmt) cc_final: 0.7042 (mmt) REVERT: E 692 GLU cc_start: 0.7673 (tt0) cc_final: 0.7067 (pp20) REVERT: E 722 PHE cc_start: 0.7076 (OUTLIER) cc_final: 0.6549 (m-80) REVERT: E 726 LEU cc_start: 0.8183 (OUTLIER) cc_final: 0.7852 (mt) REVERT: E 741 ARG cc_start: 0.5238 (OUTLIER) cc_final: 0.4428 (mtt90) REVERT: E 765 TYR cc_start: 0.5485 (m-80) cc_final: 0.4970 (m-80) REVERT: E 791 TYR cc_start: 0.5943 (OUTLIER) cc_final: 0.3959 (t80) REVERT: E 799 GLU cc_start: 0.3351 (OUTLIER) cc_final: 0.3023 (tt0) REVERT: E 803 ASN cc_start: 0.6103 (OUTLIER) cc_final: 0.5635 (t0) REVERT: E 806 ASN cc_start: 0.4621 (OUTLIER) cc_final: 0.4203 (m-40) REVERT: F 353 LYS cc_start: 0.7273 (OUTLIER) cc_final: 0.6979 (pttt) REVERT: F 420 ARG cc_start: 0.7127 (OUTLIER) cc_final: 0.6516 (mtm110) REVERT: F 464 LEU cc_start: 0.8721 (OUTLIER) cc_final: 0.8509 (tp) REVERT: F 520 LYS cc_start: 0.8294 (OUTLIER) cc_final: 0.7971 (tttm) REVERT: F 573 TYR cc_start: 0.6604 (OUTLIER) cc_final: 0.5623 (m-10) REVERT: F 579 TYR cc_start: 0.6097 (OUTLIER) cc_final: 0.5624 (p90) REVERT: F 594 PHE cc_start: 0.7996 (OUTLIER) cc_final: 0.7763 (t80) REVERT: F 607 LYS cc_start: 0.5552 (OUTLIER) cc_final: 0.5067 (mppt) REVERT: F 609 MET cc_start: 0.7731 (OUTLIER) cc_final: 0.6470 (tpp) REVERT: F 654 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.8231 (mt) REVERT: F 692 GLU cc_start: 0.7400 (OUTLIER) cc_final: 0.6917 (pp20) REVERT: F 722 PHE cc_start: 0.7331 (OUTLIER) cc_final: 0.6677 (m-80) REVERT: F 734 ARG cc_start: 0.6217 (OUTLIER) cc_final: 0.5969 (ttp80) REVERT: F 736 ASP cc_start: 0.5459 (OUTLIER) cc_final: 0.4884 (t0) REVERT: F 741 ARG cc_start: 0.6047 (OUTLIER) cc_final: 0.5549 (mtt90) REVERT: F 766 LYS cc_start: 0.4984 (OUTLIER) cc_final: 0.4540 (mtpt) REVERT: F 774 LYS cc_start: 0.6800 (OUTLIER) cc_final: 0.6479 (mtpt) REVERT: F 791 TYR cc_start: 0.6089 (OUTLIER) cc_final: 0.5522 (t80) REVERT: F 799 GLU cc_start: 0.2635 (OUTLIER) cc_final: 0.2429 (mp0) outliers start: 657 outliers final: 492 residues processed: 747 average time/residue: 0.4265 time to fit residues: 526.3988 Evaluate side-chains 696 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 570 poor density : 126 time to evaluate : 2.824 ------------------------------------------------------------------------------- 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 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 361 ARG 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 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 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 466 VAL 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 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 706 VAL 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 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 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 654 LEU 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 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 799 GLU 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 515 ASN 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 717 ASN 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 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 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 342 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 361 ARG 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 412 ASN 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 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 552 ARG Chi-restraints excluded: chain D residue 553 SER 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 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 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 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 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 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 721 GLN Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 726 LEU 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 799 GLU 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 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 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 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 573 TYR 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 594 PHE 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 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 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: 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 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 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 587 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 ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 531 HIS ** 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 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 ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 HIS ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 543 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 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 587 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** ** E 764 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 515 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 = 0.4061 r_free = 0.4061 target = 0.108372 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3830 r_free = 0.3830 target = 0.096704 restraints weight = 147767.109| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.097049 restraints weight = 104880.465| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.096870 restraints weight = 107649.221| |-----------------------------------------------------------------------------| r_work (final): 0.3711 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6927 moved from start: 0.6341 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= 1.392 Angle : 2.969 31.037 38808 Z= 1.447 Chirality : 0.137 0.779 4710 Planarity : 0.016 0.179 5214 Dihedral : 16.515 58.672 4338 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 82.93 Ramachandran Plot: Outliers : 1.06 % Allowed : 36.35 % Favored : 62.59 % Rotamer: Outliers : 27.51 % Allowed : 29.68 % Favored : 42.81 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 8.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.09 (0.11), residues: 2820 helix: -4.86 (0.14), residues: 162 sheet: -4.19 (0.16), residues: 780 loop : -5.30 (0.08), residues: 1878 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.009 TRP D 577 HIS 0.016 0.005 HIS F 531 PHE 0.090 0.011 PHE A 610 TYR 0.077 0.009 TYR E 791 ARG 0.022 0.003 ARG E 361 Details of bonding type rmsd hydrogen bonds : bond 0.14150 ( 264) hydrogen bonds : angle 12.28328 ( 702) SS BOND : bond 0.05855 ( 6) SS BOND : angle 6.58336 ( 12) covalent geometry : bond 0.02957 (28434) covalent geometry : angle 2.96703 (38796) *********************** 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 770 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 647 poor density : 123 time to evaluate : 2.898 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8566 (OUTLIER) cc_final: 0.8338 (mm) REVERT: A 488 PHE cc_start: 0.7829 (OUTLIER) cc_final: 0.6491 (m-10) REVERT: A 573 TYR cc_start: 0.7058 (OUTLIER) cc_final: 0.6241 (m-10) REVERT: A 594 PHE cc_start: 0.8448 (OUTLIER) cc_final: 0.8092 (t80) REVERT: A 607 LYS cc_start: 0.6101 (OUTLIER) cc_final: 0.5893 (mppt) REVERT: A 675 TYR cc_start: 0.5639 (OUTLIER) cc_final: 0.3434 (m-80) REVERT: A 676 LYS cc_start: 0.6205 (mttt) cc_final: 0.5448 (mttm) REVERT: A 692 GLU cc_start: 0.7865 (tt0) cc_final: 0.6934 (pp20) REVERT: A 734 ARG cc_start: 0.5988 (OUTLIER) cc_final: 0.4829 (ttp-170) REVERT: A 751 MET cc_start: 0.7161 (mmt) cc_final: 0.6610 (mmt) REVERT: A 799 GLU cc_start: 0.5047 (OUTLIER) cc_final: 0.3523 (mp0) REVERT: A 803 ASN cc_start: 0.5341 (OUTLIER) cc_final: 0.4896 (t0) REVERT: B 464 LEU cc_start: 0.8541 (OUTLIER) cc_final: 0.8254 (tp) REVERT: B 520 LYS cc_start: 0.8362 (OUTLIER) cc_final: 0.7969 (tttm) REVERT: B 579 TYR cc_start: 0.5958 (OUTLIER) cc_final: 0.4973 (p90) REVERT: B 663 MET cc_start: 0.7220 (mmt) cc_final: 0.6957 (mmt) REVERT: B 692 GLU cc_start: 0.7659 (tt0) cc_final: 0.7021 (pp20) REVERT: B 722 PHE cc_start: 0.7097 (OUTLIER) cc_final: 0.6580 (m-80) REVERT: B 734 ARG cc_start: 0.5486 (OUTLIER) cc_final: 0.5111 (tpp80) REVERT: B 741 ARG cc_start: 0.5016 (OUTLIER) cc_final: 0.4232 (mtt90) REVERT: B 765 TYR cc_start: 0.5488 (m-80) cc_final: 0.5173 (m-80) REVERT: B 791 TYR cc_start: 0.5856 (OUTLIER) cc_final: 0.4035 (t80) REVERT: B 799 GLU cc_start: 0.3238 (OUTLIER) cc_final: 0.2921 (tt0) REVERT: B 803 ASN cc_start: 0.5945 (OUTLIER) cc_final: 0.5535 (t0) REVERT: B 806 ASN cc_start: 0.4340 (OUTLIER) cc_final: 0.3899 (m-40) REVERT: C 353 LYS cc_start: 0.7267 (OUTLIER) cc_final: 0.6942 (pttt) REVERT: C 464 LEU cc_start: 0.8633 (OUTLIER) cc_final: 0.8428 (tp) REVERT: C 520 LYS cc_start: 0.8366 (OUTLIER) cc_final: 0.8056 (tttm) REVERT: C 607 LYS cc_start: 0.5641 (OUTLIER) cc_final: 0.5021 (mppt) REVERT: C 609 MET cc_start: 0.7784 (OUTLIER) cc_final: 0.6572 (tpp) REVERT: C 617 GLN cc_start: 0.6811 (OUTLIER) cc_final: 0.6607 (tt0) REVERT: C 639 GLN cc_start: 0.5016 (OUTLIER) cc_final: 0.4063 (pt0) REVERT: C 654 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.8268 (mt) REVERT: C 692 GLU cc_start: 0.7372 (OUTLIER) cc_final: 0.6882 (pp20) REVERT: C 734 ARG cc_start: 0.6303 (OUTLIER) cc_final: 0.6011 (ttp80) REVERT: C 736 ASP cc_start: 0.5316 (OUTLIER) cc_final: 0.4526 (t0) REVERT: C 741 ARG cc_start: 0.6201 (OUTLIER) cc_final: 0.5769 (mtt90) REVERT: C 766 LYS cc_start: 0.4945 (OUTLIER) cc_final: 0.4511 (mtpt) REVERT: C 791 TYR cc_start: 0.6113 (OUTLIER) cc_final: 0.5339 (t80) REVERT: C 799 GLU cc_start: 0.2168 (OUTLIER) cc_final: 0.1956 (mp0) REVERT: C 803 ASN cc_start: 0.5587 (OUTLIER) cc_final: 0.5353 (t0) REVERT: D 362 ILE cc_start: 0.8554 (OUTLIER) cc_final: 0.8329 (mm) REVERT: D 488 PHE cc_start: 0.7782 (OUTLIER) cc_final: 0.6452 (m-10) REVERT: D 573 TYR cc_start: 0.7069 (OUTLIER) cc_final: 0.6244 (m-10) REVERT: D 594 PHE cc_start: 0.8448 (OUTLIER) cc_final: 0.8098 (t80) REVERT: D 607 LYS cc_start: 0.6107 (OUTLIER) cc_final: 0.5899 (mppt) REVERT: D 675 TYR cc_start: 0.5611 (OUTLIER) cc_final: 0.3429 (m-80) REVERT: D 676 LYS cc_start: 0.6197 (mttt) cc_final: 0.5438 (mttm) REVERT: D 692 GLU cc_start: 0.7865 (tt0) cc_final: 0.6947 (pp20) REVERT: D 734 ARG cc_start: 0.5983 (OUTLIER) cc_final: 0.4819 (ttp-170) REVERT: D 751 MET cc_start: 0.7148 (mmt) cc_final: 0.6596 (mmt) REVERT: D 799 GLU cc_start: 0.5101 (OUTLIER) cc_final: 0.3559 (mp0) REVERT: D 803 ASN cc_start: 0.5243 (OUTLIER) cc_final: 0.4811 (t0) REVERT: E 340 GLN cc_start: 0.6393 (OUTLIER) cc_final: 0.5512 (mp10) REVERT: E 464 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8259 (tp) REVERT: E 520 LYS cc_start: 0.8358 (OUTLIER) cc_final: 0.7960 (tttm) REVERT: E 561 PHE cc_start: 0.7247 (OUTLIER) cc_final: 0.6479 (m-10) REVERT: E 580 PHE cc_start: 0.6291 (OUTLIER) cc_final: 0.5752 (t80) REVERT: E 607 LYS cc_start: 0.5277 (OUTLIER) cc_final: 0.4721 (mppt) REVERT: E 663 MET cc_start: 0.7233 (mmt) cc_final: 0.6980 (mmt) REVERT: E 692 GLU cc_start: 0.7612 (tt0) cc_final: 0.6956 (pp20) REVERT: E 722 PHE cc_start: 0.7097 (OUTLIER) cc_final: 0.6514 (m-80) REVERT: E 734 ARG cc_start: 0.5113 (OUTLIER) cc_final: 0.4490 (tpp80) REVERT: E 741 ARG cc_start: 0.5025 (OUTLIER) cc_final: 0.4229 (mtt90) REVERT: E 765 TYR cc_start: 0.5481 (m-80) cc_final: 0.5103 (m-80) REVERT: E 791 TYR cc_start: 0.5883 (OUTLIER) cc_final: 0.4056 (t80) REVERT: E 799 GLU cc_start: 0.3279 (OUTLIER) cc_final: 0.2973 (tt0) REVERT: E 803 ASN cc_start: 0.6059 (OUTLIER) cc_final: 0.5644 (t0) REVERT: E 806 ASN cc_start: 0.4378 (OUTLIER) cc_final: 0.3935 (m-40) REVERT: F 353 LYS cc_start: 0.7260 (OUTLIER) cc_final: 0.6940 (pttt) REVERT: F 464 LEU cc_start: 0.8682 (OUTLIER) cc_final: 0.8474 (tp) REVERT: F 520 LYS cc_start: 0.8335 (OUTLIER) cc_final: 0.7997 (tttm) REVERT: F 573 TYR cc_start: 0.6605 (OUTLIER) cc_final: 0.5520 (m-10) REVERT: F 607 LYS cc_start: 0.5597 (OUTLIER) cc_final: 0.5038 (mppt) REVERT: F 609 MET cc_start: 0.7770 (OUTLIER) cc_final: 0.6554 (tpp) REVERT: F 639 GLN cc_start: 0.4916 (OUTLIER) cc_final: 0.3937 (pt0) REVERT: F 654 LEU cc_start: 0.8502 (OUTLIER) cc_final: 0.8257 (mt) REVERT: F 692 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.6894 (pp20) REVERT: F 722 PHE cc_start: 0.7361 (OUTLIER) cc_final: 0.6665 (m-80) REVERT: F 734 ARG cc_start: 0.6331 (OUTLIER) cc_final: 0.6066 (ttp80) REVERT: F 736 ASP cc_start: 0.5532 (OUTLIER) cc_final: 0.4860 (t0) REVERT: F 741 ARG cc_start: 0.5791 (OUTLIER) cc_final: 0.5385 (mtt90) REVERT: F 766 LYS cc_start: 0.4952 (OUTLIER) cc_final: 0.4523 (mtpt) REVERT: F 791 TYR cc_start: 0.6105 (OUTLIER) cc_final: 0.5417 (t80) REVERT: F 803 ASN cc_start: 0.5591 (OUTLIER) cc_final: 0.5341 (t0) outliers start: 647 outliers final: 510 residues processed: 737 average time/residue: 0.3711 time to fit residues: 446.3346 Evaluate side-chains 712 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 583 poor density : 129 time to evaluate : 2.963 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 342 THR 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 361 ARG 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 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 466 VAL 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 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 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 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 446 LYS 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 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 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 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 672 THR Chi-restraints excluded: chain B residue 679 ILE 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 734 ARG 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 799 GLU 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 515 ASN 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 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 617 GLN 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 639 GLN 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 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 342 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 361 ARG 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 412 ASN 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 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 552 ARG Chi-restraints excluded: chain D residue 553 SER 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 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 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 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 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 340 GLN 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 446 LYS 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 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 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 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 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 721 GLN 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 734 ARG 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 799 GLU 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 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 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 573 TYR 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 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 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 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 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 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 587 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 ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 531 HIS ** 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 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 D 340 GLN ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 543 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 587 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 422 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 587 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** ** E 764 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 515 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 764 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 = 0.108330 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.096597 restraints weight = 146939.447| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3829 r_free = 0.3829 target = 0.096748 restraints weight = 110122.443| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3830 r_free = 0.3830 target = 0.096759 restraints weight = 106838.445| |-----------------------------------------------------------------------------| r_work (final): 0.3708 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6930 moved from start: 0.6425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.176 28440 Z= 1.392 Angle : 2.960 29.796 38808 Z= 1.446 Chirality : 0.137 0.862 4710 Planarity : 0.016 0.180 5214 Dihedral : 16.580 59.973 4338 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 83.91 Ramachandran Plot: Outliers : 0.96 % Allowed : 36.95 % Favored : 62.09 % Rotamer: Outliers : 27.89 % Allowed : 30.14 % Favored : 41.96 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 8.46 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.16 (0.11), residues: 2820 helix: -4.82 (0.15), residues: 162 sheet: -4.32 (0.15), residues: 822 loop : -5.31 (0.09), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.009 TRP D 577 HIS 0.016 0.005 HIS F 531 PHE 0.087 0.011 PHE A 610 TYR 0.076 0.009 TYR E 791 ARG 0.023 0.003 ARG E 361 Details of bonding type rmsd hydrogen bonds : bond 0.14194 ( 264) hydrogen bonds : angle 12.32471 ( 702) SS BOND : bond 0.05886 ( 6) SS BOND : angle 6.78541 ( 12) covalent geometry : bond 0.02956 (28434) covalent geometry : angle 2.95835 (38796) *********************** 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 784 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 656 poor density : 128 time to evaluate : 2.733 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8545 (OUTLIER) cc_final: 0.8321 (mm) REVERT: A 488 PHE cc_start: 0.7808 (OUTLIER) cc_final: 0.6560 (m-10) REVERT: A 515 ASN cc_start: 0.8368 (OUTLIER) cc_final: 0.8079 (t0) REVERT: A 573 TYR cc_start: 0.7073 (OUTLIER) cc_final: 0.6305 (m-10) REVERT: A 594 PHE cc_start: 0.8453 (OUTLIER) cc_final: 0.7978 (t80) REVERT: A 626 PHE cc_start: 0.6913 (t80) cc_final: 0.6697 (t80) REVERT: A 675 TYR cc_start: 0.5726 (OUTLIER) cc_final: 0.3481 (m-80) REVERT: A 676 LYS cc_start: 0.6203 (mttt) cc_final: 0.5450 (mttm) REVERT: A 692 GLU cc_start: 0.7869 (tt0) cc_final: 0.6966 (pp20) REVERT: A 703 TYR cc_start: 0.4588 (OUTLIER) cc_final: 0.3925 (m-10) REVERT: A 751 MET cc_start: 0.7004 (mmt) cc_final: 0.6481 (mmt) REVERT: A 799 GLU cc_start: 0.5168 (OUTLIER) cc_final: 0.3575 (mp0) REVERT: A 803 ASN cc_start: 0.5486 (OUTLIER) cc_final: 0.5031 (t0) REVERT: B 464 LEU cc_start: 0.8537 (OUTLIER) cc_final: 0.8253 (tp) REVERT: B 520 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7944 (tttm) REVERT: B 572 PHE cc_start: 0.8026 (OUTLIER) cc_final: 0.7783 (t80) REVERT: B 579 TYR cc_start: 0.6047 (OUTLIER) cc_final: 0.5117 (p90) REVERT: B 626 PHE cc_start: 0.6754 (OUTLIER) cc_final: 0.6550 (t80) REVERT: B 663 MET cc_start: 0.7266 (mmt) cc_final: 0.7001 (mmt) REVERT: B 692 GLU cc_start: 0.7693 (tt0) cc_final: 0.7010 (pp20) REVERT: B 722 PHE cc_start: 0.7079 (OUTLIER) cc_final: 0.6481 (m-80) REVERT: B 741 ARG cc_start: 0.5095 (OUTLIER) cc_final: 0.4444 (mtt90) REVERT: B 765 TYR cc_start: 0.5447 (m-80) cc_final: 0.4951 (m-80) REVERT: B 791 TYR cc_start: 0.6046 (OUTLIER) cc_final: 0.4111 (t80) REVERT: B 799 GLU cc_start: 0.3214 (OUTLIER) cc_final: 0.2862 (tt0) REVERT: B 803 ASN cc_start: 0.6196 (OUTLIER) cc_final: 0.5973 (t0) REVERT: B 806 ASN cc_start: 0.4379 (OUTLIER) cc_final: 0.4049 (m-40) REVERT: C 353 LYS cc_start: 0.7285 (OUTLIER) cc_final: 0.6918 (pttt) REVERT: C 464 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8431 (tp) REVERT: C 520 LYS cc_start: 0.8331 (OUTLIER) cc_final: 0.8004 (tttm) REVERT: C 607 LYS cc_start: 0.5845 (OUTLIER) cc_final: 0.5247 (mppt) REVERT: C 609 MET cc_start: 0.7828 (OUTLIER) cc_final: 0.6666 (tpp) REVERT: C 617 GLN cc_start: 0.6840 (OUTLIER) cc_final: 0.6467 (tt0) REVERT: C 639 GLN cc_start: 0.4769 (OUTLIER) cc_final: 0.3820 (pt0) REVERT: C 654 LEU cc_start: 0.8492 (OUTLIER) cc_final: 0.8258 (mt) REVERT: C 692 GLU cc_start: 0.7404 (OUTLIER) cc_final: 0.6919 (pp20) REVERT: C 734 ARG cc_start: 0.6284 (OUTLIER) cc_final: 0.5823 (ttp80) REVERT: C 736 ASP cc_start: 0.5212 (OUTLIER) cc_final: 0.4454 (t0) REVERT: C 741 ARG cc_start: 0.6065 (OUTLIER) cc_final: 0.5673 (mtt90) REVERT: C 766 LYS cc_start: 0.4982 (OUTLIER) cc_final: 0.4560 (mtpt) REVERT: C 791 TYR cc_start: 0.6150 (OUTLIER) cc_final: 0.5599 (t80) REVERT: C 803 ASN cc_start: 0.5778 (OUTLIER) cc_final: 0.5559 (t0) REVERT: D 362 ILE cc_start: 0.8531 (OUTLIER) cc_final: 0.8308 (mm) REVERT: D 488 PHE cc_start: 0.7764 (OUTLIER) cc_final: 0.6541 (m-10) REVERT: D 515 ASN cc_start: 0.8377 (OUTLIER) cc_final: 0.8082 (t0) REVERT: D 573 TYR cc_start: 0.7072 (OUTLIER) cc_final: 0.6302 (m-10) REVERT: D 594 PHE cc_start: 0.8468 (OUTLIER) cc_final: 0.8003 (t80) REVERT: D 626 PHE cc_start: 0.6914 (t80) cc_final: 0.6697 (t80) REVERT: D 675 TYR cc_start: 0.5705 (OUTLIER) cc_final: 0.3477 (m-80) REVERT: D 676 LYS cc_start: 0.6199 (mttt) cc_final: 0.5449 (mttm) REVERT: D 692 GLU cc_start: 0.7866 (tt0) cc_final: 0.6981 (pp20) REVERT: D 703 TYR cc_start: 0.4584 (OUTLIER) cc_final: 0.3949 (m-10) REVERT: D 734 ARG cc_start: 0.5979 (OUTLIER) cc_final: 0.4818 (ttp-170) REVERT: D 751 MET cc_start: 0.7001 (mmt) cc_final: 0.6488 (mmt) REVERT: D 794 ASN cc_start: 0.3982 (OUTLIER) cc_final: 0.2869 (m-40) REVERT: D 799 GLU cc_start: 0.5130 (OUTLIER) cc_final: 0.3563 (mp0) REVERT: D 803 ASN cc_start: 0.5405 (OUTLIER) cc_final: 0.4963 (t0) REVERT: E 340 GLN cc_start: 0.6375 (OUTLIER) cc_final: 0.5462 (mp10) REVERT: E 464 LEU cc_start: 0.8547 (OUTLIER) cc_final: 0.8263 (tp) REVERT: E 520 LYS cc_start: 0.8344 (OUTLIER) cc_final: 0.7932 (tttm) REVERT: E 561 PHE cc_start: 0.7268 (OUTLIER) cc_final: 0.6447 (m-10) REVERT: E 580 PHE cc_start: 0.6270 (OUTLIER) cc_final: 0.5745 (t80) REVERT: E 607 LYS cc_start: 0.5257 (OUTLIER) cc_final: 0.4741 (mppt) REVERT: E 663 MET cc_start: 0.7270 (mmt) cc_final: 0.7008 (mmt) REVERT: E 692 GLU cc_start: 0.7629 (tt0) cc_final: 0.7010 (pp20) REVERT: E 722 PHE cc_start: 0.7095 (OUTLIER) cc_final: 0.6493 (m-80) REVERT: E 741 ARG cc_start: 0.5104 (OUTLIER) cc_final: 0.4443 (mtt90) REVERT: E 765 TYR cc_start: 0.5497 (m-80) cc_final: 0.4930 (m-80) REVERT: E 791 TYR cc_start: 0.6022 (OUTLIER) cc_final: 0.3997 (t80) REVERT: E 799 GLU cc_start: 0.3244 (OUTLIER) cc_final: 0.2917 (tt0) REVERT: E 803 ASN cc_start: 0.6298 (OUTLIER) cc_final: 0.6046 (t0) REVERT: E 806 ASN cc_start: 0.4399 (OUTLIER) cc_final: 0.4066 (m-40) REVERT: F 353 LYS cc_start: 0.7281 (OUTLIER) cc_final: 0.7003 (pttt) REVERT: F 464 LEU cc_start: 0.8694 (OUTLIER) cc_final: 0.8480 (tp) REVERT: F 520 LYS cc_start: 0.8334 (OUTLIER) cc_final: 0.7982 (tttm) REVERT: F 572 PHE cc_start: 0.8241 (OUTLIER) cc_final: 0.7791 (t80) REVERT: F 573 TYR cc_start: 0.6647 (OUTLIER) cc_final: 0.5549 (m-10) REVERT: F 579 TYR cc_start: 0.6007 (OUTLIER) cc_final: 0.5477 (p90) REVERT: F 607 LYS cc_start: 0.5753 (OUTLIER) cc_final: 0.5188 (mppt) REVERT: F 609 MET cc_start: 0.7770 (OUTLIER) cc_final: 0.6525 (tpp) REVERT: F 639 GLN cc_start: 0.4674 (OUTLIER) cc_final: 0.3756 (pt0) REVERT: F 654 LEU cc_start: 0.8483 (OUTLIER) cc_final: 0.8249 (mt) REVERT: F 676 LYS cc_start: 0.6798 (mttt) cc_final: 0.5911 (mttm) REVERT: F 692 GLU cc_start: 0.7405 (OUTLIER) cc_final: 0.6918 (pp20) REVERT: F 734 ARG cc_start: 0.6209 (OUTLIER) cc_final: 0.5955 (ttp80) REVERT: F 736 ASP cc_start: 0.5266 (OUTLIER) cc_final: 0.4457 (t0) REVERT: F 741 ARG cc_start: 0.5795 (OUTLIER) cc_final: 0.5364 (mtt90) REVERT: F 766 LYS cc_start: 0.4911 (OUTLIER) cc_final: 0.4507 (mtpt) REVERT: F 774 LYS cc_start: 0.6795 (OUTLIER) cc_final: 0.6489 (mtpt) REVERT: F 791 TYR cc_start: 0.6120 (OUTLIER) cc_final: 0.5425 (t80) REVERT: F 803 ASN cc_start: 0.5782 (OUTLIER) cc_final: 0.5551 (t0) outliers start: 656 outliers final: 525 residues processed: 748 average time/residue: 0.3575 time to fit residues: 435.0082 Evaluate side-chains 731 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 601 poor density : 130 time to evaluate : 2.492 ------------------------------------------------------------------------------- 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 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 361 ARG 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 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 466 VAL 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 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 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 446 LYS 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 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 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 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 626 PHE 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 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 799 GLU 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 515 ASN 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 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 617 GLN 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 639 GLN 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 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 340 GLN Chi-restraints excluded: chain D residue 342 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 361 ARG 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 381 THR 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 412 ASN 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 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 552 ARG Chi-restraints excluded: chain D residue 553 SER 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 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 340 GLN 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 446 LYS 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 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 721 GLN 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 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 799 GLU 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 358 ASN 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 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 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 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 573 TYR 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 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 798 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=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 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** ** A 764 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 587 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 ** 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 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 531 HIS ** 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 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 543 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 587 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 587 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** ** E 764 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 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 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 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 764 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.108097 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3824 r_free = 0.3824 target = 0.096293 restraints weight = 147393.285| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3831 r_free = 0.3831 target = 0.096675 restraints weight = 109229.957| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3834 r_free = 0.3834 target = 0.096761 restraints weight = 93281.201| |-----------------------------------------------------------------------------| r_work (final): 0.3711 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6933 moved from start: 0.6487 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.176 28440 Z= 1.391 Angle : 2.959 29.806 38808 Z= 1.444 Chirality : 0.137 0.756 4710 Planarity : 0.016 0.179 5214 Dihedral : 16.621 59.453 4338 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 84.64 Ramachandran Plot: Outliers : 0.96 % Allowed : 37.70 % Favored : 61.35 % Rotamer: Outliers : 26.87 % Allowed : 31.42 % Favored : 41.71 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 25.00 % Twisted General : 8.28 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.16 (0.11), residues: 2820 helix: -4.65 (0.18), residues: 138 sheet: -4.32 (0.15), residues: 822 loop : -5.34 (0.08), residues: 1860 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.009 TRP D 577 HIS 0.015 0.005 HIS F 531 PHE 0.082 0.011 PHE A 610 TYR 0.076 0.009 TYR B 791 ARG 0.022 0.003 ARG E 361 Details of bonding type rmsd hydrogen bonds : bond 0.14217 ( 264) hydrogen bonds : angle 12.29588 ( 702) SS BOND : bond 0.05964 ( 6) SS BOND : angle 6.99581 ( 12) covalent geometry : bond 0.02953 (28434) covalent geometry : angle 2.95651 (38796) *********************** 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 764 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 632 poor density : 132 time to evaluate : 2.707 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8559 (OUTLIER) cc_final: 0.8332 (mm) REVERT: A 488 PHE cc_start: 0.7838 (OUTLIER) cc_final: 0.6556 (m-10) REVERT: A 573 TYR cc_start: 0.7011 (OUTLIER) cc_final: 0.6193 (m-10) REVERT: A 594 PHE cc_start: 0.8391 (OUTLIER) cc_final: 0.7931 (t80) REVERT: A 675 TYR cc_start: 0.5741 (OUTLIER) cc_final: 0.3481 (m-80) REVERT: A 676 LYS cc_start: 0.6228 (mttt) cc_final: 0.5461 (mttm) REVERT: A 692 GLU cc_start: 0.7855 (tt0) cc_final: 0.6988 (pp20) REVERT: A 703 TYR cc_start: 0.4605 (OUTLIER) cc_final: 0.4016 (m-10) REVERT: A 734 ARG cc_start: 0.5958 (OUTLIER) cc_final: 0.4806 (ttp-170) REVERT: A 751 MET cc_start: 0.6998 (mmt) cc_final: 0.6452 (mmt) REVERT: A 799 GLU cc_start: 0.5123 (OUTLIER) cc_final: 0.3537 (mp0) REVERT: A 803 ASN cc_start: 0.5438 (OUTLIER) cc_final: 0.4993 (t0) REVERT: B 464 LEU cc_start: 0.8527 (OUTLIER) cc_final: 0.8247 (tp) REVERT: B 520 LYS cc_start: 0.8342 (OUTLIER) cc_final: 0.7920 (tttm) REVERT: B 572 PHE cc_start: 0.7994 (OUTLIER) cc_final: 0.7751 (t80) REVERT: B 579 TYR cc_start: 0.5850 (OUTLIER) cc_final: 0.5152 (p90) REVERT: B 626 PHE cc_start: 0.6801 (OUTLIER) cc_final: 0.6477 (t80) REVERT: B 663 MET cc_start: 0.7269 (mmt) cc_final: 0.7009 (mmt) REVERT: B 692 GLU cc_start: 0.7680 (tt0) cc_final: 0.7003 (pp20) REVERT: B 722 PHE cc_start: 0.7090 (OUTLIER) cc_final: 0.6494 (m-80) REVERT: B 741 ARG cc_start: 0.5176 (OUTLIER) cc_final: 0.4515 (mtt90) REVERT: B 765 TYR cc_start: 0.5468 (m-80) cc_final: 0.5051 (m-80) REVERT: B 791 TYR cc_start: 0.6107 (OUTLIER) cc_final: 0.4049 (t80) REVERT: B 803 ASN cc_start: 0.5684 (OUTLIER) cc_final: 0.5439 (t0) REVERT: B 806 ASN cc_start: 0.4300 (OUTLIER) cc_final: 0.3874 (m-40) REVERT: C 353 LYS cc_start: 0.7279 (OUTLIER) cc_final: 0.7008 (pttt) REVERT: C 365 LYS cc_start: 0.6810 (OUTLIER) cc_final: 0.6584 (mmmt) REVERT: C 520 LYS cc_start: 0.8370 (OUTLIER) cc_final: 0.8048 (tttm) REVERT: C 579 TYR cc_start: 0.6002 (OUTLIER) cc_final: 0.5488 (p90) REVERT: C 607 LYS cc_start: 0.5931 (OUTLIER) cc_final: 0.5341 (mppt) REVERT: C 609 MET cc_start: 0.7842 (OUTLIER) cc_final: 0.6697 (tpp) REVERT: C 617 GLN cc_start: 0.6231 (OUTLIER) cc_final: 0.5835 (tt0) REVERT: C 639 GLN cc_start: 0.4863 (OUTLIER) cc_final: 0.3915 (pt0) REVERT: C 654 LEU cc_start: 0.8483 (OUTLIER) cc_final: 0.8247 (mt) REVERT: C 692 GLU cc_start: 0.7380 (OUTLIER) cc_final: 0.6883 (pp20) REVERT: C 734 ARG cc_start: 0.6080 (OUTLIER) cc_final: 0.5827 (ttp80) REVERT: C 735 MET cc_start: 0.5124 (ptt) cc_final: 0.4130 (ptp) REVERT: C 736 ASP cc_start: 0.5164 (OUTLIER) cc_final: 0.4390 (t0) REVERT: C 741 ARG cc_start: 0.6256 (OUTLIER) cc_final: 0.5787 (mtt90) REVERT: C 766 LYS cc_start: 0.4910 (OUTLIER) cc_final: 0.4503 (mtpt) REVERT: C 791 TYR cc_start: 0.6135 (OUTLIER) cc_final: 0.5387 (t80) REVERT: C 803 ASN cc_start: 0.5848 (OUTLIER) cc_final: 0.5626 (t0) REVERT: D 362 ILE cc_start: 0.8536 (OUTLIER) cc_final: 0.8311 (mm) REVERT: D 488 PHE cc_start: 0.7813 (OUTLIER) cc_final: 0.6541 (m-10) REVERT: D 573 TYR cc_start: 0.7020 (OUTLIER) cc_final: 0.6201 (m-10) REVERT: D 594 PHE cc_start: 0.8384 (OUTLIER) cc_final: 0.7928 (t80) REVERT: D 675 TYR cc_start: 0.5730 (OUTLIER) cc_final: 0.3480 (m-80) REVERT: D 676 LYS cc_start: 0.6209 (mttt) cc_final: 0.5436 (mttm) REVERT: D 692 GLU cc_start: 0.7850 (tt0) cc_final: 0.6992 (pp20) REVERT: D 703 TYR cc_start: 0.4612 (OUTLIER) cc_final: 0.3974 (m-10) REVERT: D 734 ARG cc_start: 0.5948 (OUTLIER) cc_final: 0.4808 (ttp-170) REVERT: D 751 MET cc_start: 0.7006 (mmt) cc_final: 0.6463 (mmt) REVERT: D 799 GLU cc_start: 0.5108 (OUTLIER) cc_final: 0.3544 (mp0) REVERT: D 803 ASN cc_start: 0.5375 (OUTLIER) cc_final: 0.4936 (t0) REVERT: E 340 GLN cc_start: 0.6320 (OUTLIER) cc_final: 0.5194 (mp10) REVERT: E 464 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.8258 (tp) REVERT: E 520 LYS cc_start: 0.8340 (OUTLIER) cc_final: 0.7916 (tttm) REVERT: E 561 PHE cc_start: 0.7178 (OUTLIER) cc_final: 0.6426 (m-10) REVERT: E 572 PHE cc_start: 0.7970 (OUTLIER) cc_final: 0.7602 (t80) REVERT: E 579 TYR cc_start: 0.5710 (OUTLIER) cc_final: 0.5173 (p90) REVERT: E 580 PHE cc_start: 0.6287 (OUTLIER) cc_final: 0.5723 (t80) REVERT: E 607 LYS cc_start: 0.5442 (OUTLIER) cc_final: 0.5016 (mppt) REVERT: E 663 MET cc_start: 0.7280 (mmt) cc_final: 0.7012 (mmt) REVERT: E 692 GLU cc_start: 0.7611 (tt0) cc_final: 0.7001 (pp20) REVERT: E 722 PHE cc_start: 0.7112 (OUTLIER) cc_final: 0.6510 (m-80) REVERT: E 741 ARG cc_start: 0.5181 (OUTLIER) cc_final: 0.4507 (mtt90) REVERT: E 765 TYR cc_start: 0.5463 (m-80) cc_final: 0.5050 (m-80) REVERT: E 791 TYR cc_start: 0.6057 (OUTLIER) cc_final: 0.4125 (t80) REVERT: E 799 GLU cc_start: 0.3167 (OUTLIER) cc_final: 0.2815 (tt0) REVERT: E 803 ASN cc_start: 0.5731 (OUTLIER) cc_final: 0.5492 (t0) REVERT: E 806 ASN cc_start: 0.4323 (OUTLIER) cc_final: 0.3896 (m-40) REVERT: F 353 LYS cc_start: 0.7246 (OUTLIER) cc_final: 0.6884 (pttt) REVERT: F 407 GLU cc_start: 0.8021 (OUTLIER) cc_final: 0.7653 (mp0) REVERT: F 464 LEU cc_start: 0.8670 (OUTLIER) cc_final: 0.8460 (tp) REVERT: F 520 LYS cc_start: 0.8340 (OUTLIER) cc_final: 0.7992 (tttm) REVERT: F 572 PHE cc_start: 0.8294 (OUTLIER) cc_final: 0.8040 (t80) REVERT: F 579 TYR cc_start: 0.6031 (OUTLIER) cc_final: 0.5492 (p90) REVERT: F 607 LYS cc_start: 0.5820 (OUTLIER) cc_final: 0.5245 (mppt) REVERT: F 609 MET cc_start: 0.7859 (OUTLIER) cc_final: 0.6710 (tpp) REVERT: F 639 GLN cc_start: 0.4760 (OUTLIER) cc_final: 0.3889 (pt0) REVERT: F 654 LEU cc_start: 0.8469 (OUTLIER) cc_final: 0.8235 (mt) REVERT: F 676 LYS cc_start: 0.6792 (mttt) cc_final: 0.5904 (mttm) REVERT: F 689 LYS cc_start: 0.5135 (OUTLIER) cc_final: 0.4868 (pttt) REVERT: F 692 GLU cc_start: 0.7378 (OUTLIER) cc_final: 0.6892 (pp20) REVERT: F 734 ARG cc_start: 0.6354 (OUTLIER) cc_final: 0.6072 (ttp80) REVERT: F 736 ASP cc_start: 0.5109 (OUTLIER) cc_final: 0.4306 (t0) REVERT: F 741 ARG cc_start: 0.6160 (OUTLIER) cc_final: 0.5695 (mtt90) REVERT: F 766 LYS cc_start: 0.4740 (OUTLIER) cc_final: 0.4314 (mtpt) REVERT: F 791 TYR cc_start: 0.6136 (OUTLIER) cc_final: 0.5508 (t80) REVERT: F 803 ASN cc_start: 0.5800 (OUTLIER) cc_final: 0.5590 (t0) outliers start: 632 outliers final: 523 residues processed: 729 average time/residue: 0.3648 time to fit residues: 437.3960 Evaluate side-chains 726 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 599 poor density : 127 time to evaluate : 2.820 ------------------------------------------------------------------------------- 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 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 361 ARG 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 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 466 VAL 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 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 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 407 GLU 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 446 LYS 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 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 620 VAL Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 626 PHE 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 679 ILE 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 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 365 LYS 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 515 ASN 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 617 GLN 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 639 GLN 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 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 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 342 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 361 ARG 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 381 THR 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 412 ASN 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 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 552 ARG Chi-restraints excluded: chain D residue 553 SER 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 340 GLN 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 446 LYS 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 679 ILE 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 721 GLN 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 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 799 GLU 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 358 ASN 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 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 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 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 689 LYS 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 798 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=1.00 ------------------------------------------------------------------------------- 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 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** ** A 764 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 587 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 ** 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 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 531 HIS ** 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 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 D 340 GLN ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 543 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 587 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 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 587 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** ** E 764 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 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 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 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 764 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.108074 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3824 r_free = 0.3824 target = 0.096300 restraints weight = 147177.466| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.096724 restraints weight = 109053.191| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3834 r_free = 0.3834 target = 0.096761 restraints weight = 93857.139| |-----------------------------------------------------------------------------| r_work (final): 0.3711 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6934 moved from start: 0.6532 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.176 28440 Z= 1.391 Angle : 2.964 29.550 38808 Z= 1.447 Chirality : 0.137 0.952 4710 Planarity : 0.016 0.179 5214 Dihedral : 16.673 59.745 4338 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 85.09 Ramachandran Plot: Outliers : 1.10 % Allowed : 37.38 % Favored : 61.52 % Rotamer: Outliers : 26.32 % Allowed : 32.27 % Favored : 41.41 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 25.00 % Twisted General : 8.35 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.24 (0.10), residues: 2820 helix: -4.76 (0.17), residues: 162 sheet: -4.38 (0.15), residues: 804 loop : -5.38 (0.08), residues: 1854 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.009 TRP A 577 HIS 0.015 0.006 HIS F 531 PHE 0.079 0.011 PHE A 610 TYR 0.076 0.009 TYR B 791 ARG 0.023 0.003 ARG B 361 Details of bonding type rmsd hydrogen bonds : bond 0.14180 ( 264) hydrogen bonds : angle 12.28728 ( 702) SS BOND : bond 0.06000 ( 6) SS BOND : angle 7.11837 ( 12) covalent geometry : bond 0.02954 (28434) covalent geometry : angle 2.96143 (38796) ********************** 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 748 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 619 poor density : 129 time to evaluate : 2.627 Fit side-chains REVERT: A 362 ILE cc_start: 0.8534 (OUTLIER) cc_final: 0.8310 (mm) REVERT: A 488 PHE cc_start: 0.7849 (OUTLIER) cc_final: 0.6571 (m-10) REVERT: A 573 TYR cc_start: 0.7019 (OUTLIER) cc_final: 0.6100 (m-10) REVERT: A 594 PHE cc_start: 0.8412 (OUTLIER) cc_final: 0.7932 (t80) REVERT: A 675 TYR cc_start: 0.5731 (OUTLIER) cc_final: 0.3484 (m-80) REVERT: A 676 LYS cc_start: 0.6210 (mttt) cc_final: 0.5437 (mttm) REVERT: A 692 GLU cc_start: 0.7848 (tt0) cc_final: 0.6994 (pp20) REVERT: A 703 TYR cc_start: 0.4621 (OUTLIER) cc_final: 0.4026 (m-10) REVERT: A 734 ARG cc_start: 0.5949 (OUTLIER) cc_final: 0.4810 (ttp-170) REVERT: A 751 MET cc_start: 0.6968 (mmt) cc_final: 0.6407 (mmt) REVERT: A 794 ASN cc_start: 0.3814 (OUTLIER) cc_final: 0.2701 (m-40) REVERT: A 799 GLU cc_start: 0.5117 (OUTLIER) cc_final: 0.3527 (mp0) REVERT: A 803 ASN cc_start: 0.5440 (OUTLIER) cc_final: 0.4992 (t0) REVERT: B 464 LEU cc_start: 0.8534 (OUTLIER) cc_final: 0.8252 (tp) REVERT: B 520 LYS cc_start: 0.8348 (OUTLIER) cc_final: 0.7920 (tttm) REVERT: B 572 PHE cc_start: 0.7994 (OUTLIER) cc_final: 0.7787 (t80) REVERT: B 579 TYR cc_start: 0.5767 (OUTLIER) cc_final: 0.5070 (p90) REVERT: B 626 PHE cc_start: 0.6799 (OUTLIER) cc_final: 0.6473 (t80) REVERT: B 663 MET cc_start: 0.7274 (mmt) cc_final: 0.7013 (mmt) REVERT: B 692 GLU cc_start: 0.7681 (tt0) cc_final: 0.7009 (pp20) REVERT: B 722 PHE cc_start: 0.7099 (OUTLIER) cc_final: 0.6499 (m-80) REVERT: B 741 ARG cc_start: 0.5176 (OUTLIER) cc_final: 0.4511 (mtt90) REVERT: B 765 TYR cc_start: 0.5467 (m-80) cc_final: 0.5049 (m-80) REVERT: B 791 TYR cc_start: 0.6135 (OUTLIER) cc_final: 0.4070 (t80) REVERT: B 803 ASN cc_start: 0.5858 (OUTLIER) cc_final: 0.5645 (t0) REVERT: B 806 ASN cc_start: 0.4555 (OUTLIER) cc_final: 0.4117 (m-40) REVERT: C 353 LYS cc_start: 0.7211 (OUTLIER) cc_final: 0.6838 (pttt) REVERT: C 520 LYS cc_start: 0.8392 (OUTLIER) cc_final: 0.8062 (tttm) REVERT: C 579 TYR cc_start: 0.5939 (OUTLIER) cc_final: 0.5391 (p90) REVERT: C 607 LYS cc_start: 0.6042 (OUTLIER) cc_final: 0.5458 (mppt) REVERT: C 609 MET cc_start: 0.7803 (OUTLIER) cc_final: 0.6659 (tpp) REVERT: C 617 GLN cc_start: 0.6236 (OUTLIER) cc_final: 0.5870 (tt0) REVERT: C 639 GLN cc_start: 0.4837 (OUTLIER) cc_final: 0.3958 (pt0) REVERT: C 654 LEU cc_start: 0.8481 (OUTLIER) cc_final: 0.8242 (mt) REVERT: C 676 LYS cc_start: 0.6762 (mttt) cc_final: 0.5860 (mttm) REVERT: C 692 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.6907 (pp20) REVERT: C 734 ARG cc_start: 0.6316 (OUTLIER) cc_final: 0.6001 (ttp80) REVERT: C 735 MET cc_start: 0.5121 (ptt) cc_final: 0.4598 (ptp) REVERT: C 736 ASP cc_start: 0.5249 (OUTLIER) cc_final: 0.4476 (t0) REVERT: C 741 ARG cc_start: 0.6072 (OUTLIER) cc_final: 0.5676 (mtt90) REVERT: C 766 LYS cc_start: 0.4926 (OUTLIER) cc_final: 0.4531 (mtpt) REVERT: C 791 TYR cc_start: 0.6165 (OUTLIER) cc_final: 0.5530 (t80) REVERT: C 803 ASN cc_start: 0.5718 (OUTLIER) cc_final: 0.5512 (t0) REVERT: D 362 ILE cc_start: 0.8514 (OUTLIER) cc_final: 0.8291 (mm) REVERT: D 488 PHE cc_start: 0.7816 (OUTLIER) cc_final: 0.6548 (m-10) REVERT: D 573 TYR cc_start: 0.7024 (OUTLIER) cc_final: 0.6108 (m-10) REVERT: D 594 PHE cc_start: 0.8392 (OUTLIER) cc_final: 0.7916 (t80) REVERT: D 675 TYR cc_start: 0.5732 (OUTLIER) cc_final: 0.3490 (m-80) REVERT: D 676 LYS cc_start: 0.6210 (mttt) cc_final: 0.5437 (mttm) REVERT: D 692 GLU cc_start: 0.7844 (tt0) cc_final: 0.6999 (pp20) REVERT: D 703 TYR cc_start: 0.4618 (OUTLIER) cc_final: 0.3977 (m-10) REVERT: D 734 ARG cc_start: 0.5944 (OUTLIER) cc_final: 0.4817 (ttp-170) REVERT: D 751 MET cc_start: 0.6969 (mmt) cc_final: 0.6408 (mmt) REVERT: D 794 ASN cc_start: 0.3742 (OUTLIER) cc_final: 0.2684 (m-40) REVERT: D 799 GLU cc_start: 0.5108 (OUTLIER) cc_final: 0.3538 (mp0) REVERT: D 803 ASN cc_start: 0.5381 (OUTLIER) cc_final: 0.4943 (t0) REVERT: E 340 GLN cc_start: 0.6340 (OUTLIER) cc_final: 0.5180 (mp10) REVERT: E 464 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8259 (tp) REVERT: E 520 LYS cc_start: 0.8340 (OUTLIER) cc_final: 0.7915 (tttm) REVERT: E 561 PHE cc_start: 0.7360 (OUTLIER) cc_final: 0.6315 (m-10) REVERT: E 579 TYR cc_start: 0.5694 (OUTLIER) cc_final: 0.5129 (p90) REVERT: E 580 PHE cc_start: 0.6314 (OUTLIER) cc_final: 0.5754 (t80) REVERT: E 607 LYS cc_start: 0.5994 (OUTLIER) cc_final: 0.5513 (mppt) REVERT: E 626 PHE cc_start: 0.6527 (OUTLIER) cc_final: 0.6318 (t80) REVERT: E 663 MET cc_start: 0.7275 (mmt) cc_final: 0.7011 (mmt) REVERT: E 692 GLU cc_start: 0.7649 (tt0) cc_final: 0.7045 (pp20) REVERT: E 722 PHE cc_start: 0.7109 (OUTLIER) cc_final: 0.6507 (m-80) REVERT: E 741 ARG cc_start: 0.5210 (OUTLIER) cc_final: 0.4541 (mtt90) REVERT: E 765 TYR cc_start: 0.5461 (m-80) cc_final: 0.5002 (m-80) REVERT: E 791 TYR cc_start: 0.6112 (OUTLIER) cc_final: 0.4050 (t80) REVERT: E 799 GLU cc_start: 0.3181 (OUTLIER) cc_final: 0.2852 (tt0) REVERT: E 803 ASN cc_start: 0.5926 (OUTLIER) cc_final: 0.5719 (t0) REVERT: E 806 ASN cc_start: 0.4581 (OUTLIER) cc_final: 0.4139 (m-40) REVERT: F 353 LYS cc_start: 0.7300 (OUTLIER) cc_final: 0.6980 (pttt) REVERT: F 464 LEU cc_start: 0.8674 (OUTLIER) cc_final: 0.8466 (tp) REVERT: F 520 LYS cc_start: 0.8339 (OUTLIER) cc_final: 0.7986 (tttm) REVERT: F 572 PHE cc_start: 0.8264 (OUTLIER) cc_final: 0.8001 (t80) REVERT: F 579 TYR cc_start: 0.5984 (OUTLIER) cc_final: 0.5406 (p90) REVERT: F 607 LYS cc_start: 0.5881 (OUTLIER) cc_final: 0.5322 (mppt) REVERT: F 609 MET cc_start: 0.7827 (OUTLIER) cc_final: 0.6683 (tpp) REVERT: F 639 GLN cc_start: 0.4775 (OUTLIER) cc_final: 0.3898 (pt0) REVERT: F 654 LEU cc_start: 0.8433 (OUTLIER) cc_final: 0.8196 (mt) REVERT: F 676 LYS cc_start: 0.6793 (mttt) cc_final: 0.5902 (mttm) REVERT: F 692 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.6889 (pp20) REVERT: F 735 MET cc_start: 0.5343 (ptt) cc_final: 0.4537 (ptp) REVERT: F 736 ASP cc_start: 0.5269 (OUTLIER) cc_final: 0.4507 (t0) REVERT: F 741 ARG cc_start: 0.5975 (OUTLIER) cc_final: 0.5566 (mtt90) REVERT: F 766 LYS cc_start: 0.4684 (OUTLIER) cc_final: 0.4294 (mtpt) REVERT: F 791 TYR cc_start: 0.6112 (OUTLIER) cc_final: 0.5357 (t80) REVERT: F 803 ASN cc_start: 0.5821 (OUTLIER) cc_final: 0.5614 (t0) outliers start: 619 outliers final: 524 residues processed: 714 average time/residue: 0.3717 time to fit residues: 434.7952 Evaluate side-chains 725 residues out of total 2352 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 598 poor density : 127 time to evaluate : 2.712 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 342 THR 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 361 ARG 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 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 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 407 GLU 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 446 LYS 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 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 620 VAL Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 626 PHE 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 679 ILE 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 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 515 ASN 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 617 GLN 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 639 GLN 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 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 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 342 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 361 ARG 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 381 THR 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 412 ASN 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 542 ILE Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 552 ARG 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 340 GLN 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 446 LYS 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 626 PHE 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 679 ILE 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 721 GLN 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 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 799 GLU 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 358 ASN 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 365 LYS 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 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 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 639 GLN 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 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 731 ASN 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 798 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=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 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** ** A 764 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 587 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 ** 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 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 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 531 HIS ** 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 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 D 340 GLN ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 543 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 587 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 587 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** ** E 764 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 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 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 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 764 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4058 r_free = 0.4058 target = 0.108024 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3823 r_free = 0.3823 target = 0.096241 restraints weight = 148087.178| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.096727 restraints weight = 108295.213| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.096697 restraints weight = 94845.821| |-----------------------------------------------------------------------------| r_work (final): 0.3709 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6936 moved from start: 0.6567 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 : 2.966 29.557 38808 Z= 1.449 Chirality : 0.138 0.824 4710 Planarity : 0.016 0.179 5214 Dihedral : 16.706 59.553 4338 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 84.73 Ramachandran Plot: Outliers : 1.13 % Allowed : 37.55 % Favored : 61.31 % Rotamer: Outliers : 26.23 % Allowed : 32.14 % Favored : 41.62 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 25.00 % Twisted General : 8.35 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.26 (0.10), residues: 2820 helix: -4.74 (0.17), residues: 162 sheet: -4.40 (0.15), residues: 804 loop : -5.39 (0.08), residues: 1854 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.009 TRP C 603 HIS 0.016 0.006 HIS F 531 PHE 0.071 0.011 PHE A 610 TYR 0.077 0.009 TYR B 791 ARG 0.022 0.003 ARG B 361 Details of bonding type rmsd hydrogen bonds : bond 0.14182 ( 264) hydrogen bonds : angle 12.29866 ( 702) SS BOND : bond 0.05985 ( 6) SS BOND : angle 7.07019 ( 12) covalent geometry : bond 0.02959 (28434) covalent geometry : angle 2.96400 (38796) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 17180.22 seconds wall clock time: 301 minutes 18.65 seconds (18078.65 seconds total)