Starting phenix.real_space_refine on Sat Apr 13 07:27:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ody_20024/04_2024/6ody_20024.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ody_20024/04_2024/6ody_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/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ody_20024/04_2024/6ody_20024.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ody_20024/04_2024/6ody_20024.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ody_20024/04_2024/6ody_20024.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ody_20024/04_2024/6ody_20024.pdb" } 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 Residue "A TYR 790": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 790": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 790": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 375": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 790": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 375": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 790": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 375": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 790": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/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: 14.82, per 1000 atoms: 0.53 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 10.80 Conformation dependent library (CDL) restraints added in 4.4 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: 3.73 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: 12.80 Time building geometry restraints manager: 11.77 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: 83.41 - 97.12: 10 97.12 - 110.82: 9099 110.82 - 124.53: 28991 124.53 - 138.23: 685 138.23 - 151.94: 11 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 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.410 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: 8.950 Check model and map are aligned: 0.430 Set scattering table: 0.280 Process input model: 76.150 Find NCS groups from input model: 1.950 Set up NCS constraints: 0.170 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:2.780 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 92.150 ------------------------------------------------------------------------------- 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 28434 Z= 0.643 Angle : 1.591 37.341 38796 Z= 0.871 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 *********************** 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 fitting. rotamer outliers: 74 poor density : 274 time to evaluate : 2.782 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: 0.4765 time to fit residues: 243.5040 Evaluate side-chains 222 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 188 time to evaluate : 3.085 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 601 ASN ** A 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 632 GLN ** A 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 385 HIS ** B 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 498 ASN ** B 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 ** 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 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 601 ASN C 625 GLN ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 632 GLN ** C 639 GLN ** 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 731 ASN ** C 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 601 ASN ** D 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 632 GLN ** D 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 385 HIS ** E 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 472 ASN ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 ** 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 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 498 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 601 ASN 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 ** 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN ** F 732 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6729 moved from start: 0.4677 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.190 28434 Z= 1.898 Angle : 2.971 32.864 38796 Z= 1.445 Chirality : 0.135 0.734 4710 Planarity : 0.015 0.135 5214 Dihedral : 15.214 56.769 4350 Min Nonbonded Distance : 1.806 Molprobity Statistics. All-atom Clashscore : 86.65 Ramachandran Plot: Outliers : 1.60 % Allowed : 26.28 % Favored : 72.13 % Rotamer: Outliers : 17.94 % Allowed : 23.30 % Favored : 58.76 % Cbeta Deviations : 0.13 % 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: -6.20 (0.12), residues: 2820 helix: -4.60 (0.18), residues: 138 sheet: -3.36 (0.17), residues: 828 loop : -4.76 (0.10), residues: 1854 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.008 TRP F 577 HIS 0.012 0.003 HIS C 531 PHE 0.060 0.010 PHE A 483 TYR 0.084 0.010 TYR E 579 ARG 0.017 0.003 ARG B 583 *********************** 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 558 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 422 poor density : 136 time to evaluate : 2.869 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8723 (OUTLIER) cc_final: 0.8490 (mm) REVERT: A 405 LEU cc_start: 0.8503 (OUTLIER) cc_final: 0.8158 (tp) REVERT: A 488 PHE cc_start: 0.8025 (OUTLIER) cc_final: 0.7149 (m-10) REVERT: A 609 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7700 (tpp) REVERT: A 676 LYS cc_start: 0.6031 (mttt) cc_final: 0.5422 (mttm) REVERT: A 692 GLU cc_start: 0.7953 (tt0) cc_final: 0.7417 (pp20) REVERT: A 722 PHE cc_start: 0.6622 (OUTLIER) cc_final: 0.6180 (m-80) REVERT: B 464 LEU cc_start: 0.8567 (OUTLIER) cc_final: 0.8232 (tp) REVERT: B 621 MET cc_start: 0.7412 (mmt) cc_final: 0.7196 (mmp) REVERT: B 663 MET cc_start: 0.7329 (mmt) cc_final: 0.6573 (mmt) REVERT: B 722 PHE cc_start: 0.7059 (OUTLIER) cc_final: 0.6412 (m-80) REVERT: B 791 TYR cc_start: 0.6336 (OUTLIER) cc_final: 0.4235 (t80) REVERT: B 794 ASN cc_start: 0.3400 (OUTLIER) cc_final: 0.3161 (t0) REVERT: B 806 ASN cc_start: 0.4594 (OUTLIER) cc_final: 0.4133 (m-40) REVERT: C 499 LYS cc_start: 0.7933 (tmmt) cc_final: 0.7679 (tptt) REVERT: C 547 LEU cc_start: 0.6335 (mt) cc_final: 0.6084 (mt) REVERT: C 594 PHE cc_start: 0.8631 (OUTLIER) cc_final: 0.7788 (t80) REVERT: C 609 MET cc_start: 0.8154 (OUTLIER) cc_final: 0.7143 (tpp) REVERT: C 722 PHE cc_start: 0.7039 (OUTLIER) cc_final: 0.6606 (m-80) REVERT: D 405 LEU cc_start: 0.8573 (OUTLIER) cc_final: 0.8218 (tp) REVERT: D 488 PHE cc_start: 0.7876 (OUTLIER) cc_final: 0.6940 (m-10) REVERT: D 609 MET cc_start: 0.8263 (OUTLIER) cc_final: 0.7516 (tpp) REVERT: D 676 LYS cc_start: 0.6093 (mttt) cc_final: 0.5472 (mttm) REVERT: D 692 GLU cc_start: 0.7936 (tt0) cc_final: 0.7431 (pp20) REVERT: D 722 PHE cc_start: 0.6767 (OUTLIER) cc_final: 0.6329 (m-80) REVERT: D 751 MET cc_start: 0.7334 (mmt) cc_final: 0.7107 (mmt) REVERT: E 375 PHE cc_start: 0.8104 (OUTLIER) cc_final: 0.7678 (m-80) REVERT: E 464 LEU cc_start: 0.8570 (OUTLIER) cc_final: 0.8255 (tp) REVERT: E 609 MET cc_start: 0.8067 (OUTLIER) cc_final: 0.7846 (tmm) REVERT: E 663 MET cc_start: 0.7528 (mmt) cc_final: 0.6782 (mmt) REVERT: E 722 PHE cc_start: 0.6855 (OUTLIER) cc_final: 0.6242 (m-80) REVERT: E 791 TYR cc_start: 0.6477 (OUTLIER) cc_final: 0.4313 (t80) REVERT: E 794 ASN cc_start: 0.3221 (OUTLIER) cc_final: 0.3016 (t0) REVERT: E 806 ASN cc_start: 0.4758 (OUTLIER) cc_final: 0.4294 (m-40) REVERT: F 547 LEU cc_start: 0.6581 (mt) cc_final: 0.6283 (mt) REVERT: F 594 PHE cc_start: 0.8586 (OUTLIER) cc_final: 0.7618 (t80) REVERT: F 609 MET cc_start: 0.8288 (OUTLIER) cc_final: 0.7413 (tpp) REVERT: F 722 PHE cc_start: 0.7069 (OUTLIER) cc_final: 0.6633 (m-80) outliers start: 422 outliers final: 268 residues processed: 527 average time/residue: 0.3566 time to fit residues: 309.9934 Evaluate side-chains 431 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 136 time to evaluate : 3.105 ------------------------------------------------------------------------------- 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 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 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 445 THR 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 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 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 605 THR Chi-restraints excluded: chain A residue 609 MET Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 628 ASN 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 666 ASN 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 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 438 GLU Chi-restraints excluded: chain B residue 445 THR 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 488 PHE Chi-restraints excluded: chain B residue 496 ASN Chi-restraints excluded: chain B residue 505 THR 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 594 PHE 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 628 ASN Chi-restraints excluded: chain B residue 636 ILE Chi-restraints excluded: chain B residue 646 VAL 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 739 VAL Chi-restraints excluded: chain B residue 746 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 358 ASN 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 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 423 ASN Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 467 ASP 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 519 VAL 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 594 PHE Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 605 THR 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 655 ASN Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 687 LEU 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 744 ASP Chi-restraints excluded: chain C residue 746 ILE 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 C residue 809 THR 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 358 ASN Chi-restraints excluded: chain D residue 364 THR 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 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 445 THR Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 488 PHE Chi-restraints excluded: chain D residue 496 ASN Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 505 THR Chi-restraints excluded: chain D residue 518 ILE Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 526 VAL Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 605 THR Chi-restraints excluded: chain D residue 609 MET Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 628 ASN 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 666 ASN 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 D residue 809 THR 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 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 438 GLU Chi-restraints excluded: chain E residue 445 THR 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 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 505 THR 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 628 ASN Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 646 VAL 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 739 VAL Chi-restraints excluded: chain E residue 746 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 358 ASN 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 445 THR Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 467 ASP 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 519 VAL Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 552 ARG Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 594 PHE Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 605 THR 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 655 ASN Chi-restraints excluded: chain F residue 670 SER Chi-restraints excluded: chain F residue 687 LEU 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 744 ASP Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 758 MET 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 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 387 ASN ** A 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 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 587 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 755 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 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 511 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 625 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 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 498 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 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 601 ASN ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 639 GLN ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN ** 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 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 587 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 755 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 422 ASN ** 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 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 511 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 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 601 ASN ** 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6754 moved from start: 0.5441 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.030 0.191 28434 Z= 1.897 Angle : 2.985 28.045 38796 Z= 1.454 Chirality : 0.135 0.667 4710 Planarity : 0.015 0.156 5214 Dihedral : 15.904 59.420 4342 Min Nonbonded Distance : 1.746 Molprobity Statistics. All-atom Clashscore : 95.72 Ramachandran Plot: Outliers : 1.38 % Allowed : 31.38 % Favored : 67.23 % Rotamer: Outliers : 25.17 % Allowed : 25.04 % Favored : 49.79 % Cbeta Deviations : 0.29 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 7.38 % 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: -6.67 (0.11), residues: 2820 helix: -4.98 (0.12), residues: 138 sheet: -3.72 (0.16), residues: 786 loop : -5.07 (0.09), residues: 1896 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.008 TRP E 773 HIS 0.018 0.005 HIS E 385 PHE 0.068 0.011 PHE E 610 TYR 0.074 0.010 TYR F 791 ARG 0.018 0.003 ARG B 583 *********************** 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 735 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 592 poor density : 143 time to evaluate : 2.947 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8879 (OUTLIER) cc_final: 0.8598 (mm) REVERT: A 488 PHE cc_start: 0.8193 (OUTLIER) cc_final: 0.7019 (m-10) REVERT: A 561 PHE cc_start: 0.6465 (OUTLIER) cc_final: 0.6259 (m-80) REVERT: A 586 LYS cc_start: 0.9043 (mttm) cc_final: 0.8658 (mtmm) REVERT: A 594 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.8085 (t80) REVERT: A 609 MET cc_start: 0.8437 (OUTLIER) cc_final: 0.6857 (tpp) REVERT: A 675 TYR cc_start: 0.6376 (OUTLIER) cc_final: 0.3881 (m-80) REVERT: A 676 LYS cc_start: 0.6012 (mttt) cc_final: 0.5412 (mttm) REVERT: A 692 GLU cc_start: 0.7921 (tt0) cc_final: 0.7337 (pp20) REVERT: A 703 TYR cc_start: 0.4205 (OUTLIER) cc_final: 0.3178 (m-10) REVERT: A 722 PHE cc_start: 0.6630 (OUTLIER) cc_final: 0.5676 (m-80) REVERT: A 773 TRP cc_start: 0.5723 (OUTLIER) cc_final: 0.5062 (t60) REVERT: B 464 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.8252 (tp) REVERT: B 561 PHE cc_start: 0.6587 (OUTLIER) cc_final: 0.6279 (m-10) REVERT: B 621 MET cc_start: 0.7326 (mmt) cc_final: 0.7091 (mmp) REVERT: B 663 MET cc_start: 0.7580 (mmt) cc_final: 0.7305 (mmt) REVERT: B 722 PHE cc_start: 0.7116 (OUTLIER) cc_final: 0.6489 (m-80) REVERT: B 791 TYR cc_start: 0.6156 (OUTLIER) cc_final: 0.3887 (t80) REVERT: B 794 ASN cc_start: 0.3442 (OUTLIER) cc_final: 0.3142 (t0) REVERT: B 803 ASN cc_start: 0.6743 (OUTLIER) cc_final: 0.6406 (t0) REVERT: B 806 ASN cc_start: 0.5132 (OUTLIER) cc_final: 0.4677 (m-40) REVERT: C 407 GLU cc_start: 0.8068 (OUTLIER) cc_final: 0.7762 (mp0) REVERT: C 464 LEU cc_start: 0.8290 (OUTLIER) cc_final: 0.7985 (tp) REVERT: C 654 LEU cc_start: 0.8122 (OUTLIER) cc_final: 0.7900 (tt) REVERT: C 675 TYR cc_start: 0.6133 (OUTLIER) cc_final: 0.5868 (m-80) REVERT: C 722 PHE cc_start: 0.7183 (OUTLIER) cc_final: 0.6883 (m-80) REVERT: C 766 LYS cc_start: 0.4519 (OUTLIER) cc_final: 0.4141 (mtpt) REVERT: C 799 GLU cc_start: 0.2980 (tt0) cc_final: 0.2618 (mp0) REVERT: C 803 ASN cc_start: 0.6885 (OUTLIER) cc_final: 0.6580 (t0) REVERT: D 375 PHE cc_start: 0.8169 (OUTLIER) cc_final: 0.7809 (m-80) REVERT: D 488 PHE cc_start: 0.8054 (OUTLIER) cc_final: 0.6878 (m-10) REVERT: D 586 LYS cc_start: 0.9015 (mttm) cc_final: 0.8637 (mtmm) REVERT: D 594 PHE cc_start: 0.8498 (OUTLIER) cc_final: 0.8170 (t80) REVERT: D 609 MET cc_start: 0.8233 (OUTLIER) cc_final: 0.7078 (tpp) REVERT: D 675 TYR cc_start: 0.6143 (OUTLIER) cc_final: 0.3772 (m-80) REVERT: D 676 LYS cc_start: 0.6062 (mttt) cc_final: 0.5459 (mttm) REVERT: D 692 GLU cc_start: 0.7906 (tt0) cc_final: 0.7359 (pp20) REVERT: D 703 TYR cc_start: 0.4175 (OUTLIER) cc_final: 0.3133 (m-10) REVERT: D 722 PHE cc_start: 0.6798 (OUTLIER) cc_final: 0.5822 (m-80) REVERT: D 773 TRP cc_start: 0.5699 (OUTLIER) cc_final: 0.5064 (t60) REVERT: E 375 PHE cc_start: 0.8187 (OUTLIER) cc_final: 0.7752 (m-80) REVERT: E 464 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.8245 (tp) REVERT: E 561 PHE cc_start: 0.6562 (OUTLIER) cc_final: 0.6282 (m-10) REVERT: E 609 MET cc_start: 0.8028 (OUTLIER) cc_final: 0.7753 (tmm) REVERT: E 610 PHE cc_start: 0.7852 (OUTLIER) cc_final: 0.7590 (m-80) REVERT: E 663 MET cc_start: 0.7730 (mmt) cc_final: 0.7480 (mmt) REVERT: E 711 ASN cc_start: 0.2760 (OUTLIER) cc_final: 0.2547 (m110) REVERT: E 722 PHE cc_start: 0.6507 (OUTLIER) cc_final: 0.5897 (m-80) REVERT: E 791 TYR cc_start: 0.6138 (OUTLIER) cc_final: 0.3904 (t80) REVERT: E 794 ASN cc_start: 0.3527 (OUTLIER) cc_final: 0.3292 (t0) REVERT: E 803 ASN cc_start: 0.6721 (OUTLIER) cc_final: 0.6417 (t0) REVERT: E 806 ASN cc_start: 0.5277 (OUTLIER) cc_final: 0.4821 (m-40) REVERT: F 405 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8138 (tp) REVERT: F 464 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.8130 (tp) REVERT: F 654 LEU cc_start: 0.8067 (OUTLIER) cc_final: 0.7847 (tt) REVERT: F 722 PHE cc_start: 0.7226 (OUTLIER) cc_final: 0.6927 (m-80) REVERT: F 766 LYS cc_start: 0.4155 (OUTLIER) cc_final: 0.3854 (mtpt) REVERT: F 799 GLU cc_start: 0.3198 (OUTLIER) cc_final: 0.2925 (tt0) REVERT: F 803 ASN cc_start: 0.6613 (OUTLIER) cc_final: 0.6231 (t0) outliers start: 592 outliers final: 400 residues processed: 686 average time/residue: 0.3651 time to fit residues: 413.4222 Evaluate side-chains 596 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 449 poor density : 147 time to evaluate : 2.953 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 349 PHE Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 408 ASN Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 412 ASN 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 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 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 520 LYS Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 561 PHE 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 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 612 ASN Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 624 SER Chi-restraints excluded: chain A residue 628 ASN 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 653 THR Chi-restraints excluded: chain A residue 654 LEU Chi-restraints excluded: chain A residue 668 ILE Chi-restraints excluded: chain A residue 669 ASP Chi-restraints excluded: chain A residue 670 SER Chi-restraints excluded: chain A residue 675 TYR Chi-restraints excluded: chain A residue 679 ILE Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 703 TYR Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 736 ASP Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 740 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 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain A residue 809 THR Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 379 LEU Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 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 438 GLU 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 470 THR 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 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 545 VAL Chi-restraints excluded: chain B residue 548 GLU 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 610 PHE Chi-restraints excluded: chain B residue 622 ASP Chi-restraints excluded: chain B residue 624 SER Chi-restraints excluded: chain B residue 628 ASN Chi-restraints excluded: chain B residue 636 ILE 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 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 722 PHE Chi-restraints excluded: chain B residue 723 LYS Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 736 ASP Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 742 ASN Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 785 SER Chi-restraints excluded: chain B residue 787 ILE Chi-restraints excluded: chain B residue 791 TYR Chi-restraints excluded: chain B residue 794 ASN Chi-restraints excluded: chain B residue 796 THR Chi-restraints excluded: chain B residue 803 ASN Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain C residue 348 PRO Chi-restraints excluded: chain C residue 358 ASN Chi-restraints excluded: chain C residue 362 ILE Chi-restraints excluded: chain C residue 364 THR Chi-restraints excluded: chain C residue 370 ILE Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 388 ILE Chi-restraints excluded: chain C residue 407 GLU Chi-restraints excluded: chain C residue 410 THR Chi-restraints excluded: chain C residue 412 ASN Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 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 465 LYS Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 488 PHE Chi-restraints excluded: chain C residue 496 ASN Chi-restraints excluded: chain C residue 497 ILE Chi-restraints excluded: chain C residue 502 THR Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 533 SER Chi-restraints excluded: chain C residue 536 ILE Chi-restraints excluded: chain C residue 545 VAL Chi-restraints excluded: chain C residue 548 GLU 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 568 VAL Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 612 ASN Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 642 ILE Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 654 LEU Chi-restraints excluded: chain C residue 666 ASN Chi-restraints excluded: chain C residue 668 ILE Chi-restraints excluded: chain C residue 669 ASP Chi-restraints excluded: chain C residue 670 SER Chi-restraints excluded: chain C residue 675 TYR Chi-restraints excluded: chain C residue 679 ILE Chi-restraints excluded: chain C residue 687 LEU Chi-restraints excluded: chain C residue 691 THR Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 711 ASN 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 744 ASP 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 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 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 349 PHE Chi-restraints excluded: chain D residue 354 ASP Chi-restraints excluded: chain D residue 358 ASN 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 408 ASN 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 423 ASN 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 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 520 LYS Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 548 GLU Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 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 612 ASN Chi-restraints excluded: chain D residue 622 ASP Chi-restraints excluded: chain D residue 624 SER Chi-restraints excluded: chain D residue 628 ASN 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 653 THR Chi-restraints excluded: chain D residue 654 LEU Chi-restraints excluded: chain D residue 668 ILE Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 675 TYR Chi-restraints excluded: chain D residue 679 ILE Chi-restraints excluded: chain D residue 687 LEU Chi-restraints excluded: chain D residue 703 TYR Chi-restraints excluded: chain D residue 708 THR Chi-restraints excluded: chain D residue 710 THR Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 736 ASP Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 740 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 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 345 ILE Chi-restraints excluded: chain E residue 348 PRO Chi-restraints excluded: chain E residue 353 LYS Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 364 THR Chi-restraints excluded: chain E residue 375 PHE Chi-restraints excluded: chain E residue 379 LEU Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 382 ASN Chi-restraints excluded: chain E residue 388 ILE Chi-restraints excluded: chain E residue 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 438 GLU 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 470 THR Chi-restraints excluded: chain E residue 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 505 THR Chi-restraints excluded: chain E residue 515 ASN Chi-restraints excluded: chain E residue 520 LYS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 524 VAL Chi-restraints excluded: chain E residue 526 VAL Chi-restraints excluded: chain E residue 545 VAL Chi-restraints excluded: chain E residue 548 GLU 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 610 PHE Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 628 ASN Chi-restraints excluded: chain E residue 636 ILE 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 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 711 ASN Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 723 LYS Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 736 ASP Chi-restraints excluded: chain E residue 739 VAL Chi-restraints excluded: chain E residue 742 ASN Chi-restraints excluded: chain E residue 746 ILE Chi-restraints excluded: chain E residue 785 SER Chi-restraints excluded: chain E residue 787 ILE Chi-restraints excluded: chain E residue 791 TYR Chi-restraints excluded: chain E residue 794 ASN Chi-restraints excluded: chain E residue 796 THR Chi-restraints excluded: chain E residue 803 ASN Chi-restraints excluded: chain E residue 806 ASN Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 345 ILE Chi-restraints excluded: chain F residue 348 PRO Chi-restraints excluded: chain F residue 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 405 LEU 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 438 GLU 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 466 VAL Chi-restraints excluded: chain F residue 467 ASP 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 518 ILE Chi-restraints excluded: chain F residue 521 THR Chi-restraints excluded: chain F residue 524 VAL Chi-restraints excluded: chain F residue 533 SER Chi-restraints excluded: chain F residue 536 ILE Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 548 GLU 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 585 ILE Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 606 SER Chi-restraints excluded: chain F residue 612 ASN 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 642 ILE Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 666 ASN 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 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 711 ASN 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 744 ASP Chi-restraints excluded: chain F residue 746 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 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=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 385 HIS ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 755 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 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 511 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 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 733 ASN ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 810 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 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 601 ASN ** C 617 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 506 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 587 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 755 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 422 ASN ** 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 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 511 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 733 ASN ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 810 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 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 601 ASN ** F 617 GLN ** 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 731 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6770 moved from start: 0.5824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.029 0.181 28434 Z= 1.885 Angle : 2.978 32.609 38796 Z= 1.450 Chirality : 0.135 0.606 4710 Planarity : 0.016 0.169 5214 Dihedral : 16.186 55.681 4338 Min Nonbonded Distance : 1.771 Molprobity Statistics. All-atom Clashscore : 97.50 Ramachandran Plot: Outliers : 1.45 % Allowed : 33.69 % Favored : 64.86 % Rotamer: Outliers : 27.81 % Allowed : 26.15 % Favored : 46.05 % Cbeta Deviations : 0.21 % 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: -6.85 (0.11), residues: 2820 helix: -5.04 (0.12), residues: 138 sheet: -3.87 (0.16), residues: 774 loop : -5.18 (0.09), residues: 1908 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.009 TRP E 773 HIS 0.018 0.005 HIS F 531 PHE 0.068 0.011 PHE B 610 TYR 0.076 0.010 TYR A 579 ARG 0.019 0.003 ARG A 583 *********************** 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 798 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 654 poor density : 144 time to evaluate : 2.464 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8884 (OUTLIER) cc_final: 0.8536 (mm) REVERT: A 488 PHE cc_start: 0.8278 (OUTLIER) cc_final: 0.7123 (m-10) REVERT: A 586 LYS cc_start: 0.9051 (mttm) cc_final: 0.8698 (mtmm) REVERT: A 594 PHE cc_start: 0.8581 (OUTLIER) cc_final: 0.8151 (t80) REVERT: A 609 MET cc_start: 0.8140 (OUTLIER) cc_final: 0.7045 (tpp) REVERT: A 675 TYR cc_start: 0.6399 (OUTLIER) cc_final: 0.3927 (m-80) REVERT: A 676 LYS cc_start: 0.5901 (mttt) cc_final: 0.5329 (mttm) REVERT: A 692 GLU cc_start: 0.7903 (tt0) cc_final: 0.7318 (pp20) REVERT: A 703 TYR cc_start: 0.4648 (OUTLIER) cc_final: 0.3662 (m-10) REVERT: A 722 PHE cc_start: 0.6801 (OUTLIER) cc_final: 0.5726 (m-80) REVERT: A 773 TRP cc_start: 0.5681 (OUTLIER) cc_final: 0.5194 (t60) REVERT: B 464 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.8268 (tp) REVERT: B 561 PHE cc_start: 0.6734 (OUTLIER) cc_final: 0.6376 (m-10) REVERT: B 572 PHE cc_start: 0.8084 (OUTLIER) cc_final: 0.7834 (t80) REVERT: B 621 MET cc_start: 0.7308 (mmt) cc_final: 0.7031 (mmp) REVERT: B 663 MET cc_start: 0.7611 (mmt) cc_final: 0.7360 (mmt) REVERT: B 722 PHE cc_start: 0.6881 (OUTLIER) cc_final: 0.6200 (m-80) REVERT: B 791 TYR cc_start: 0.6197 (OUTLIER) cc_final: 0.3970 (t80) REVERT: B 803 ASN cc_start: 0.6627 (OUTLIER) cc_final: 0.6291 (t0) REVERT: B 806 ASN cc_start: 0.5194 (OUTLIER) cc_final: 0.4716 (m-40) REVERT: C 353 LYS cc_start: 0.7295 (OUTLIER) cc_final: 0.7071 (pttt) REVERT: C 407 GLU cc_start: 0.8068 (OUTLIER) cc_final: 0.7782 (mp0) REVERT: C 464 LEU cc_start: 0.8350 (OUTLIER) cc_final: 0.8083 (tp) REVERT: C 526 VAL cc_start: 0.6207 (OUTLIER) cc_final: 0.5865 (p) REVERT: C 607 LYS cc_start: 0.5417 (OUTLIER) cc_final: 0.5123 (mppt) REVERT: C 609 MET cc_start: 0.7959 (OUTLIER) cc_final: 0.6529 (tpp) REVERT: C 719 GLU cc_start: 0.6235 (OUTLIER) cc_final: 0.5961 (tp30) REVERT: C 722 PHE cc_start: 0.7164 (OUTLIER) cc_final: 0.6823 (m-80) REVERT: C 766 LYS cc_start: 0.4635 (OUTLIER) cc_final: 0.4252 (mtpt) REVERT: C 799 GLU cc_start: 0.3330 (OUTLIER) cc_final: 0.3042 (mp0) REVERT: C 803 ASN cc_start: 0.7295 (OUTLIER) cc_final: 0.7035 (t0) REVERT: D 362 ILE cc_start: 0.8895 (OUTLIER) cc_final: 0.8481 (mm) REVERT: D 375 PHE cc_start: 0.8149 (OUTLIER) cc_final: 0.7658 (m-80) REVERT: D 488 PHE cc_start: 0.8134 (OUTLIER) cc_final: 0.6939 (m-10) REVERT: D 586 LYS cc_start: 0.9051 (mttm) cc_final: 0.8683 (mtmm) REVERT: D 594 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.8224 (t80) REVERT: D 609 MET cc_start: 0.8181 (OUTLIER) cc_final: 0.6848 (tpp) REVERT: D 675 TYR cc_start: 0.6148 (OUTLIER) cc_final: 0.3789 (m-80) REVERT: D 676 LYS cc_start: 0.5957 (mttt) cc_final: 0.5378 (mttm) REVERT: D 692 GLU cc_start: 0.7886 (tt0) cc_final: 0.7339 (pp20) REVERT: D 703 TYR cc_start: 0.4641 (OUTLIER) cc_final: 0.3643 (m-10) REVERT: D 722 PHE cc_start: 0.6907 (OUTLIER) cc_final: 0.5799 (m-80) REVERT: D 773 TRP cc_start: 0.5654 (OUTLIER) cc_final: 0.5179 (t60) REVERT: E 375 PHE cc_start: 0.8253 (OUTLIER) cc_final: 0.7948 (m-80) REVERT: E 464 LEU cc_start: 0.8496 (OUTLIER) cc_final: 0.8253 (tp) REVERT: E 561 PHE cc_start: 0.6491 (OUTLIER) cc_final: 0.6182 (m-10) REVERT: E 663 MET cc_start: 0.7725 (mmt) cc_final: 0.7474 (mmt) REVERT: E 711 ASN cc_start: 0.3070 (OUTLIER) cc_final: 0.2848 (m110) REVERT: E 722 PHE cc_start: 0.6678 (OUTLIER) cc_final: 0.6023 (m-80) REVERT: E 791 TYR cc_start: 0.6164 (OUTLIER) cc_final: 0.3963 (t80) REVERT: E 803 ASN cc_start: 0.6530 (OUTLIER) cc_final: 0.6215 (t0) REVERT: E 806 ASN cc_start: 0.5346 (OUTLIER) cc_final: 0.4873 (m-40) REVERT: F 353 LYS cc_start: 0.7327 (OUTLIER) cc_final: 0.7079 (pttt) REVERT: F 464 LEU cc_start: 0.8372 (OUTLIER) cc_final: 0.8137 (tp) REVERT: F 526 VAL cc_start: 0.6107 (OUTLIER) cc_final: 0.5792 (p) REVERT: F 607 LYS cc_start: 0.5166 (OUTLIER) cc_final: 0.4937 (mppt) REVERT: F 609 MET cc_start: 0.8078 (OUTLIER) cc_final: 0.6887 (tpp) REVERT: F 719 GLU cc_start: 0.6278 (OUTLIER) cc_final: 0.5979 (tp30) REVERT: F 722 PHE cc_start: 0.7235 (OUTLIER) cc_final: 0.6840 (m-80) REVERT: F 766 LYS cc_start: 0.4259 (OUTLIER) cc_final: 0.3959 (mtpt) REVERT: F 799 GLU cc_start: 0.2805 (OUTLIER) cc_final: 0.2565 (tt0) REVERT: F 803 ASN cc_start: 0.6998 (OUTLIER) cc_final: 0.6645 (t0) outliers start: 654 outliers final: 474 residues processed: 747 average time/residue: 0.3508 time to fit residues: 435.4144 Evaluate side-chains 665 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 527 poor density : 138 time to evaluate : 2.673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 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 412 ASN 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 470 THR 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 515 ASN Chi-restraints excluded: chain A residue 518 ILE 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 548 GLU Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 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 612 ASN 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 642 ILE 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 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 736 ASP Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 740 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 A residue 809 THR Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 379 LEU Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 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 438 GLU Chi-restraints excluded: chain B residue 445 THR 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 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 548 GLU 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 600 GLU Chi-restraints excluded: chain B residue 605 THR 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 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 687 LEU Chi-restraints excluded: chain B residue 691 THR Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 723 LYS Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 736 ASP Chi-restraints excluded: chain B residue 737 THR Chi-restraints excluded: chain B residue 739 VAL 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 760 ASN Chi-restraints excluded: chain B residue 773 TRP Chi-restraints excluded: chain B residue 785 SER 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 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 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 378 SER Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 380 THR Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 382 ASN 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 438 GLU Chi-restraints excluded: chain C residue 446 LYS 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 465 LYS Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 484 ASN 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 518 ILE Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 520 LYS Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 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 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 600 GLU Chi-restraints excluded: chain C residue 607 LYS Chi-restraints excluded: chain C residue 609 MET Chi-restraints excluded: chain C residue 612 ASN Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 642 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 666 ASN 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 672 THR 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 711 ASN Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 719 GLU Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 742 ASN Chi-restraints excluded: chain C residue 744 ASP 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 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 354 ASP Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 364 THR Chi-restraints excluded: chain D residue 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 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 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 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 515 ASN Chi-restraints excluded: chain D residue 518 ILE 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 548 GLU Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 579 TYR Chi-restraints excluded: chain D residue 585 ILE Chi-restraints excluded: chain D residue 594 PHE Chi-restraints excluded: chain D residue 600 GLU Chi-restraints excluded: chain D residue 605 THR Chi-restraints excluded: chain D residue 609 MET Chi-restraints excluded: chain D residue 612 ASN 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 642 ILE 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 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 736 ASP Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 740 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 D residue 809 THR 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 438 GLU Chi-restraints excluded: chain E residue 445 THR 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 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 548 GLU 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 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 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 670 SER Chi-restraints excluded: chain E residue 679 ILE 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 711 ASN Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 723 LYS Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 736 ASP Chi-restraints excluded: chain E residue 737 THR Chi-restraints excluded: chain E residue 739 VAL 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 760 ASN Chi-restraints excluded: chain E residue 773 TRP Chi-restraints excluded: chain E residue 785 SER 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 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 423 ASN Chi-restraints excluded: chain F residue 438 GLU 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 463 ASN Chi-restraints excluded: chain F residue 464 LEU Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 484 ASN 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 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 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 600 GLU Chi-restraints excluded: chain F residue 607 LYS Chi-restraints excluded: chain F residue 609 MET Chi-restraints excluded: chain F residue 612 ASN 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 642 ILE Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 666 ASN 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 672 THR 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 711 ASN 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 739 VAL Chi-restraints excluded: chain F residue 742 ASN Chi-restraints excluded: chain F residue 744 ASP Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain F residue 751 MET Chi-restraints excluded: chain F residue 753 ILE Chi-restraints excluded: chain F residue 758 MET Chi-restraints excluded: chain F residue 760 ASN Chi-restraints excluded: chain F residue 766 LYS Chi-restraints excluded: chain F residue 773 TRP Chi-restraints excluded: chain F residue 787 ILE Chi-restraints excluded: chain F residue 791 TYR Chi-restraints excluded: chain F residue 794 ASN Chi-restraints excluded: chain F residue 799 GLU Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Chi-restraints excluded: chain F residue 809 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 10.0000 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 385 HIS ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 601 ASN ** 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 755 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 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 511 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 794 ASN ** B 810 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 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 601 ASN ** C 617 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 511 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 601 ASN ** 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 755 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 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 511 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 794 ASN ** E 810 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 498 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 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 601 ASN ** F 617 GLN ** 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6776 moved from start: 0.6002 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.029 0.185 28434 Z= 1.888 Angle : 2.975 31.437 38796 Z= 1.450 Chirality : 0.135 0.610 4710 Planarity : 0.015 0.172 5214 Dihedral : 16.282 57.070 4338 Min Nonbonded Distance : 1.756 Molprobity Statistics. All-atom Clashscore : 99.91 Ramachandran Plot: Outliers : 1.28 % Allowed : 35.25 % Favored : 63.48 % Rotamer: Outliers : 29.51 % Allowed : 26.11 % Favored : 44.39 % Cbeta Deviations : 0.21 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 8.32 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -6.86 (0.11), residues: 2820 helix: -5.02 (0.12), residues: 138 sheet: -3.94 (0.18), residues: 660 loop : -5.16 (0.09), residues: 2022 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.009 TRP E 773 HIS 0.018 0.006 HIS C 531 PHE 0.070 0.011 PHE D 610 TYR 0.080 0.010 TYR D 579 ARG 0.020 0.003 ARG B 583 *********************** 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 824 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 694 poor density : 130 time to evaluate : 2.974 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: A 362 ILE cc_start: 0.8888 (OUTLIER) cc_final: 0.8497 (mm) REVERT: A 488 PHE cc_start: 0.8307 (OUTLIER) cc_final: 0.7122 (m-10) REVERT: A 561 PHE cc_start: 0.6631 (OUTLIER) cc_final: 0.6427 (m-10) REVERT: A 573 TYR cc_start: 0.7198 (OUTLIER) cc_final: 0.6983 (m-10) REVERT: A 586 LYS cc_start: 0.9085 (mttm) cc_final: 0.8747 (mtmm) REVERT: A 594 PHE cc_start: 0.8597 (OUTLIER) cc_final: 0.8201 (t80) REVERT: A 609 MET cc_start: 0.8108 (OUTLIER) cc_final: 0.7890 (tmm) REVERT: A 675 TYR cc_start: 0.6422 (OUTLIER) cc_final: 0.3927 (m-80) REVERT: A 676 LYS cc_start: 0.5932 (mttt) cc_final: 0.5330 (mttm) REVERT: A 692 GLU cc_start: 0.7768 (tt0) cc_final: 0.7114 (pp20) REVERT: A 703 TYR cc_start: 0.4738 (OUTLIER) cc_final: 0.3737 (m-10) REVERT: A 719 GLU cc_start: 0.6116 (OUTLIER) cc_final: 0.5905 (tp30) REVERT: A 722 PHE cc_start: 0.6754 (OUTLIER) cc_final: 0.5756 (m-80) REVERT: A 735 MET cc_start: 0.6444 (ptm) cc_final: 0.6189 (ptm) REVERT: A 751 MET cc_start: 0.7001 (mmt) cc_final: 0.6700 (mmt) REVERT: A 803 ASN cc_start: 0.6657 (OUTLIER) cc_final: 0.6453 (t0) REVERT: B 464 LEU cc_start: 0.8503 (OUTLIER) cc_final: 0.8245 (tp) REVERT: B 572 PHE cc_start: 0.8069 (OUTLIER) cc_final: 0.7820 (t80) REVERT: B 607 LYS cc_start: 0.5250 (OUTLIER) cc_final: 0.4709 (mppt) REVERT: B 663 MET cc_start: 0.7647 (mmt) cc_final: 0.7377 (mmt) REVERT: B 722 PHE cc_start: 0.6870 (OUTLIER) cc_final: 0.6159 (m-80) REVERT: B 741 ARG cc_start: 0.4728 (OUTLIER) cc_final: 0.4133 (mtt90) REVERT: B 791 TYR cc_start: 0.6022 (OUTLIER) cc_final: 0.3650 (t80) REVERT: B 799 GLU cc_start: 0.4007 (OUTLIER) cc_final: 0.3664 (mp0) REVERT: B 803 ASN cc_start: 0.6656 (OUTLIER) cc_final: 0.6332 (t0) REVERT: B 806 ASN cc_start: 0.5177 (OUTLIER) cc_final: 0.4744 (m-40) REVERT: C 353 LYS cc_start: 0.7266 (OUTLIER) cc_final: 0.6983 (pttt) REVERT: C 464 LEU cc_start: 0.8439 (OUTLIER) cc_final: 0.8227 (tp) REVERT: C 526 VAL cc_start: 0.6133 (OUTLIER) cc_final: 0.5812 (p) REVERT: C 607 LYS cc_start: 0.5484 (OUTLIER) cc_final: 0.5247 (mppt) REVERT: C 654 LEU cc_start: 0.7924 (OUTLIER) cc_final: 0.7669 (tt) REVERT: C 692 GLU cc_start: 0.7708 (OUTLIER) cc_final: 0.6664 (pp20) REVERT: C 722 PHE cc_start: 0.7213 (OUTLIER) cc_final: 0.6926 (m-80) REVERT: C 723 LYS cc_start: 0.6494 (mttt) cc_final: 0.5919 (mttp) REVERT: C 766 LYS cc_start: 0.4622 (OUTLIER) cc_final: 0.4233 (mtpt) REVERT: C 799 GLU cc_start: 0.3034 (OUTLIER) cc_final: 0.2676 (mp0) REVERT: C 803 ASN cc_start: 0.7231 (OUTLIER) cc_final: 0.6931 (t0) REVERT: D 362 ILE cc_start: 0.8901 (OUTLIER) cc_final: 0.8489 (mm) REVERT: D 375 PHE cc_start: 0.8391 (OUTLIER) cc_final: 0.7736 (m-80) REVERT: D 488 PHE cc_start: 0.8166 (OUTLIER) cc_final: 0.6944 (m-10) REVERT: D 573 TYR cc_start: 0.7286 (OUTLIER) cc_final: 0.7078 (m-10) REVERT: D 586 LYS cc_start: 0.9063 (mttm) cc_final: 0.8731 (mtmm) REVERT: D 594 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.8258 (t80) REVERT: D 609 MET cc_start: 0.7799 (OUTLIER) cc_final: 0.6713 (tpp) REVERT: D 675 TYR cc_start: 0.6166 (OUTLIER) cc_final: 0.3780 (m-80) REVERT: D 676 LYS cc_start: 0.5977 (mttt) cc_final: 0.5375 (mttm) REVERT: D 692 GLU cc_start: 0.7776 (tt0) cc_final: 0.7123 (pp20) REVERT: D 703 TYR cc_start: 0.4750 (OUTLIER) cc_final: 0.3697 (m-10) REVERT: D 719 GLU cc_start: 0.6152 (OUTLIER) cc_final: 0.5850 (tp30) REVERT: D 722 PHE cc_start: 0.6859 (OUTLIER) cc_final: 0.5768 (m-80) REVERT: D 803 ASN cc_start: 0.6649 (OUTLIER) cc_final: 0.6405 (t0) REVERT: E 375 PHE cc_start: 0.8316 (OUTLIER) cc_final: 0.7821 (m-80) REVERT: E 464 LEU cc_start: 0.8506 (OUTLIER) cc_final: 0.8245 (tp) REVERT: E 561 PHE cc_start: 0.6715 (OUTLIER) cc_final: 0.6298 (m-10) REVERT: E 572 PHE cc_start: 0.8454 (OUTLIER) cc_final: 0.8124 (t80) REVERT: E 609 MET cc_start: 0.7104 (tmm) cc_final: 0.6783 (tmm) REVERT: E 663 MET cc_start: 0.7770 (mmt) cc_final: 0.7497 (mmt) REVERT: E 722 PHE cc_start: 0.6653 (OUTLIER) cc_final: 0.5966 (m-80) REVERT: E 791 TYR cc_start: 0.5864 (OUTLIER) cc_final: 0.3618 (t80) REVERT: E 799 GLU cc_start: 0.3891 (OUTLIER) cc_final: 0.3544 (mp0) REVERT: E 803 ASN cc_start: 0.6818 (OUTLIER) cc_final: 0.6551 (t0) REVERT: E 806 ASN cc_start: 0.5321 (OUTLIER) cc_final: 0.4827 (m-40) REVERT: F 353 LYS cc_start: 0.7270 (OUTLIER) cc_final: 0.6952 (pttt) REVERT: F 360 ASP cc_start: 0.8085 (OUTLIER) cc_final: 0.7857 (m-30) REVERT: F 464 LEU cc_start: 0.8487 (OUTLIER) cc_final: 0.8271 (tp) REVERT: F 526 VAL cc_start: 0.6046 (OUTLIER) cc_final: 0.5741 (p) REVERT: F 654 LEU cc_start: 0.7837 (OUTLIER) cc_final: 0.7594 (tt) REVERT: F 692 GLU cc_start: 0.7676 (OUTLIER) cc_final: 0.6693 (pp20) REVERT: F 719 GLU cc_start: 0.6321 (OUTLIER) cc_final: 0.5933 (tp30) REVERT: F 722 PHE cc_start: 0.7262 (OUTLIER) cc_final: 0.6943 (m-80) REVERT: F 766 LYS cc_start: 0.4250 (OUTLIER) cc_final: 0.3946 (mtpt) REVERT: F 794 ASN cc_start: 0.3389 (OUTLIER) cc_final: 0.2630 (m-40) REVERT: F 799 GLU cc_start: 0.2483 (OUTLIER) cc_final: 0.2260 (tt0) REVERT: F 803 ASN cc_start: 0.7105 (OUTLIER) cc_final: 0.6755 (t0) outliers start: 694 outliers final: 517 residues processed: 782 average time/residue: 0.3684 time to fit residues: 473.0705 Evaluate side-chains 712 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 579 poor density : 133 time to evaluate : 2.792 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 412 ASN 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 484 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 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 525 SER Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 563 SER 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 606 SER Chi-restraints excluded: chain A residue 609 MET Chi-restraints excluded: chain A residue 612 ASN 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 628 ASN Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 642 ILE 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 719 GLU Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 732 ASN Chi-restraints excluded: chain A residue 736 ASP Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 740 VAL Chi-restraints excluded: chain A residue 742 ASN 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 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 A residue 809 THR Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 345 ILE Chi-restraints excluded: chain B residue 348 PRO Chi-restraints excluded: chain B residue 353 LYS Chi-restraints excluded: chain B residue 362 ILE Chi-restraints excluded: chain B residue 364 THR Chi-restraints excluded: chain B residue 375 PHE Chi-restraints excluded: chain B residue 378 SER Chi-restraints excluded: chain B residue 379 LEU Chi-restraints excluded: chain B residue 381 THR Chi-restraints excluded: chain B residue 388 ILE Chi-restraints excluded: chain B residue 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 438 GLU Chi-restraints excluded: chain B residue 445 THR 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 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 525 SER Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 534 GLU Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 572 PHE Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 594 PHE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 605 THR Chi-restraints excluded: chain B residue 607 LYS 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 628 ASN Chi-restraints excluded: chain B residue 636 ILE 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 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 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 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 723 LYS Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 736 ASP 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 760 ASN Chi-restraints excluded: chain B residue 773 TRP Chi-restraints excluded: chain B residue 774 LYS Chi-restraints excluded: chain B residue 785 SER 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 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 378 SER Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 380 THR 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 423 ASN Chi-restraints excluded: chain C residue 438 GLU 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 465 LYS 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 484 ASN 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 518 ILE Chi-restraints excluded: chain C residue 519 VAL 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 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 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 612 ASN Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 642 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 654 LEU Chi-restraints excluded: chain C residue 666 ASN 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 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 711 ASN Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 737 THR Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 742 ASN Chi-restraints excluded: chain C residue 744 ASP Chi-restraints excluded: chain C residue 746 ILE Chi-restraints excluded: chain C residue 751 MET Chi-restraints excluded: chain C residue 753 ILE Chi-restraints excluded: chain C residue 758 MET Chi-restraints excluded: chain C residue 760 ASN Chi-restraints excluded: chain C residue 766 LYS Chi-restraints excluded: chain C residue 773 TRP Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 791 TYR Chi-restraints excluded: chain C residue 794 ASN Chi-restraints excluded: chain C residue 796 THR Chi-restraints excluded: chain C residue 799 GLU Chi-restraints excluded: chain C residue 803 ASN Chi-restraints excluded: chain C residue 805 THR Chi-restraints excluded: chain C residue 806 ASN Chi-restraints excluded: chain 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 362 ILE 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 400 SER Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 408 ASN 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 484 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 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 525 SER Chi-restraints excluded: chain D residue 526 VAL Chi-restraints excluded: chain D residue 545 VAL Chi-restraints excluded: chain D residue 548 GLU Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER 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 606 SER Chi-restraints excluded: chain D residue 609 MET Chi-restraints excluded: chain D residue 612 ASN 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 628 ASN Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 642 ILE 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 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 736 ASP Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 740 VAL Chi-restraints excluded: chain D residue 742 ASN 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 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 D residue 809 THR 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 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 438 GLU Chi-restraints excluded: chain E residue 445 THR 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 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 525 SER 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 548 GLU Chi-restraints excluded: chain E residue 561 PHE Chi-restraints excluded: chain E residue 563 SER Chi-restraints excluded: chain E residue 568 VAL Chi-restraints excluded: chain E residue 572 PHE Chi-restraints excluded: chain E residue 575 SER Chi-restraints excluded: chain E residue 579 TYR Chi-restraints excluded: chain E residue 585 ILE Chi-restraints excluded: chain E residue 594 PHE Chi-restraints excluded: chain E residue 600 GLU Chi-restraints excluded: chain E residue 605 THR Chi-restraints excluded: chain E residue 607 LYS Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 628 ASN Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 642 ILE 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 679 ILE Chi-restraints excluded: chain E residue 687 LEU Chi-restraints excluded: chain E residue 691 THR Chi-restraints excluded: chain E residue 706 VAL Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 723 LYS Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 736 ASP Chi-restraints excluded: chain E residue 737 THR Chi-restraints excluded: chain E residue 739 VAL 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 760 ASN Chi-restraints excluded: chain E residue 773 TRP Chi-restraints excluded: chain E residue 774 LYS Chi-restraints excluded: chain E residue 785 SER 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 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 360 ASP 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 404 LEU 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 438 GLU 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 483 PHE Chi-restraints excluded: chain F residue 484 ASN 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 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 567 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 575 SER Chi-restraints excluded: chain F residue 585 ILE Chi-restraints excluded: chain F residue 591 THR Chi-restraints excluded: chain F residue 597 SER Chi-restraints excluded: chain F residue 600 GLU Chi-restraints excluded: chain F residue 606 SER Chi-restraints excluded: chain F residue 610 PHE Chi-restraints excluded: chain F residue 612 ASN 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 642 ILE Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 653 THR Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 666 ASN 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 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 711 ASN 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 731 ASN Chi-restraints excluded: chain F residue 737 THR Chi-restraints excluded: chain F residue 739 VAL Chi-restraints excluded: chain F residue 742 ASN Chi-restraints excluded: chain F residue 744 ASP 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 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: 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 385 HIS ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 601 ASN ** 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 755 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 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 506 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 617 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 731 ASN ** D 340 GLN ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 511 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 601 ASN ** 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 755 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 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 506 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 721 GLN ** 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 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 617 GLN ** 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6779 moved from start: 0.6156 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.029 0.182 28434 Z= 1.883 Angle : 2.974 27.798 38796 Z= 1.451 Chirality : 0.134 0.623 4710 Planarity : 0.015 0.174 5214 Dihedral : 16.333 58.925 4338 Min Nonbonded Distance : 1.747 Molprobity Statistics. All-atom Clashscore : 100.74 Ramachandran Plot: Outliers : 1.31 % Allowed : 36.17 % Favored : 62.52 % Rotamer: Outliers : 29.51 % Allowed : 26.91 % Favored : 43.58 % Cbeta Deviations : 0.21 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % Twisted General : 7.92 % 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: -6.95 (0.11), residues: 2820 helix: -5.00 (0.12), residues: 138 sheet: -4.04 (0.17), residues: 702 loop : -5.22 (0.08), residues: 1980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.009 TRP E 773 HIS 0.020 0.006 HIS C 531 PHE 0.112 0.011 PHE C 610 TYR 0.080 0.010 TYR D 579 ARG 0.018 0.003 ARG E 583 *********************** 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 819 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 694 poor density : 125 time to evaluate : 2.931 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 360 ASP cc_start: 0.7974 (OUTLIER) cc_final: 0.7721 (m-30) REVERT: A 362 ILE cc_start: 0.8862 (OUTLIER) cc_final: 0.8488 (mm) REVERT: A 488 PHE cc_start: 0.8316 (OUTLIER) cc_final: 0.7140 (m-10) REVERT: A 573 TYR cc_start: 0.7242 (OUTLIER) cc_final: 0.6900 (m-10) REVERT: A 586 LYS cc_start: 0.9060 (mttm) cc_final: 0.8729 (mtmm) REVERT: A 594 PHE cc_start: 0.8591 (OUTLIER) cc_final: 0.8139 (t80) REVERT: A 607 LYS cc_start: 0.6100 (OUTLIER) cc_final: 0.5711 (mppt) REVERT: A 675 TYR cc_start: 0.6418 (OUTLIER) cc_final: 0.3921 (m-80) REVERT: A 676 LYS cc_start: 0.5927 (mttt) cc_final: 0.5314 (mttm) REVERT: A 692 GLU cc_start: 0.7707 (tt0) cc_final: 0.7212 (pp20) REVERT: A 703 TYR cc_start: 0.4788 (OUTLIER) cc_final: 0.3839 (m-10) REVERT: A 719 GLU cc_start: 0.6324 (OUTLIER) cc_final: 0.6068 (tp30) REVERT: A 722 PHE cc_start: 0.6762 (OUTLIER) cc_final: 0.5989 (m-80) REVERT: A 735 MET cc_start: 0.6530 (ptm) cc_final: 0.5866 (ptt) REVERT: A 741 ARG cc_start: 0.6376 (OUTLIER) cc_final: 0.5596 (mtt90) REVERT: A 751 MET cc_start: 0.7093 (mmt) cc_final: 0.6796 (mmt) REVERT: A 794 ASN cc_start: 0.3573 (OUTLIER) cc_final: 0.2286 (m-40) REVERT: B 464 LEU cc_start: 0.8569 (OUTLIER) cc_final: 0.8313 (tp) REVERT: B 572 PHE cc_start: 0.8105 (OUTLIER) cc_final: 0.7824 (t80) REVERT: B 579 TYR cc_start: 0.5800 (OUTLIER) cc_final: 0.5510 (p90) REVERT: B 607 LYS cc_start: 0.5385 (OUTLIER) cc_final: 0.4901 (mppt) REVERT: B 609 MET cc_start: 0.7585 (tmm) cc_final: 0.7335 (tmm) REVERT: B 655 ASN cc_start: 0.8283 (OUTLIER) cc_final: 0.8064 (p0) REVERT: B 663 MET cc_start: 0.7643 (mmt) cc_final: 0.7380 (mmt) REVERT: B 692 GLU cc_start: 0.7547 (tt0) cc_final: 0.7121 (pp20) REVERT: B 722 PHE cc_start: 0.6789 (OUTLIER) cc_final: 0.6049 (m-80) REVERT: B 741 ARG cc_start: 0.4764 (OUTLIER) cc_final: 0.4215 (mtt90) REVERT: B 791 TYR cc_start: 0.6253 (OUTLIER) cc_final: 0.3976 (t80) REVERT: B 803 ASN cc_start: 0.7006 (OUTLIER) cc_final: 0.6699 (t0) REVERT: B 806 ASN cc_start: 0.5207 (OUTLIER) cc_final: 0.4750 (m-40) REVERT: C 353 LYS cc_start: 0.7253 (OUTLIER) cc_final: 0.6977 (pttt) REVERT: C 464 LEU cc_start: 0.8397 (OUTLIER) cc_final: 0.8179 (tp) REVERT: C 526 VAL cc_start: 0.6015 (OUTLIER) cc_final: 0.5673 (p) REVERT: C 572 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.8306 (t80) REVERT: C 579 TYR cc_start: 0.5855 (OUTLIER) cc_final: 0.4924 (p90) REVERT: C 607 LYS cc_start: 0.5520 (OUTLIER) cc_final: 0.5267 (mppt) REVERT: C 692 GLU cc_start: 0.7372 (OUTLIER) cc_final: 0.6655 (pp20) REVERT: C 722 PHE cc_start: 0.7007 (OUTLIER) cc_final: 0.5629 (m-80) REVERT: C 766 LYS cc_start: 0.4519 (OUTLIER) cc_final: 0.4137 (mtpt) REVERT: C 783 ASN cc_start: 0.5816 (OUTLIER) cc_final: 0.4595 (p0) REVERT: C 799 GLU cc_start: 0.3400 (OUTLIER) cc_final: 0.3178 (tt0) REVERT: D 361 ARG cc_start: 0.8112 (OUTLIER) cc_final: 0.7097 (ttm110) REVERT: D 362 ILE cc_start: 0.8901 (OUTLIER) cc_final: 0.8456 (mm) REVERT: D 375 PHE cc_start: 0.8405 (OUTLIER) cc_final: 0.7683 (m-80) REVERT: D 488 PHE cc_start: 0.8180 (OUTLIER) cc_final: 0.6968 (m-10) REVERT: D 573 TYR cc_start: 0.7326 (OUTLIER) cc_final: 0.7011 (m-10) REVERT: D 594 PHE cc_start: 0.8537 (OUTLIER) cc_final: 0.8208 (t80) REVERT: D 607 LYS cc_start: 0.6103 (OUTLIER) cc_final: 0.5795 (mppt) REVERT: D 675 TYR cc_start: 0.6172 (OUTLIER) cc_final: 0.3787 (m-80) REVERT: D 676 LYS cc_start: 0.5977 (mttt) cc_final: 0.5363 (mttm) REVERT: D 692 GLU cc_start: 0.7683 (tt0) cc_final: 0.7224 (pp20) REVERT: D 703 TYR cc_start: 0.4801 (OUTLIER) cc_final: 0.3819 (m-10) REVERT: D 719 GLU cc_start: 0.6363 (OUTLIER) cc_final: 0.5998 (tp30) REVERT: D 722 PHE cc_start: 0.6904 (OUTLIER) cc_final: 0.6154 (m-80) REVERT: D 735 MET cc_start: 0.6531 (ptm) cc_final: 0.5889 (ptt) REVERT: D 794 ASN cc_start: 0.3611 (OUTLIER) cc_final: 0.2313 (m-40) REVERT: D 803 ASN cc_start: 0.6781 (OUTLIER) cc_final: 0.6568 (t0) REVERT: E 375 PHE cc_start: 0.8374 (OUTLIER) cc_final: 0.7803 (m-80) REVERT: E 464 LEU cc_start: 0.8537 (OUTLIER) cc_final: 0.8291 (tp) REVERT: E 609 MET cc_start: 0.7382 (tmm) cc_final: 0.7158 (tmm) REVERT: E 663 MET cc_start: 0.7801 (mmt) cc_final: 0.7566 (mmt) REVERT: E 692 GLU cc_start: 0.7431 (tt0) cc_final: 0.7089 (pp20) REVERT: E 722 PHE cc_start: 0.6570 (OUTLIER) cc_final: 0.5857 (m-80) REVERT: E 741 ARG cc_start: 0.4509 (OUTLIER) cc_final: 0.4251 (mtt90) REVERT: E 791 TYR cc_start: 0.6232 (OUTLIER) cc_final: 0.3994 (t80) REVERT: E 799 GLU cc_start: 0.3908 (OUTLIER) cc_final: 0.3673 (tt0) REVERT: E 803 ASN cc_start: 0.7006 (OUTLIER) cc_final: 0.6741 (t0) REVERT: E 806 ASN cc_start: 0.5353 (OUTLIER) cc_final: 0.4893 (m-40) REVERT: F 353 LYS cc_start: 0.7279 (OUTLIER) cc_final: 0.6999 (pttt) REVERT: F 464 LEU cc_start: 0.8478 (OUTLIER) cc_final: 0.8254 (tp) REVERT: F 526 VAL cc_start: 0.6234 (OUTLIER) cc_final: 0.5933 (p) REVERT: F 572 PHE cc_start: 0.8580 (OUTLIER) cc_final: 0.8345 (t80) REVERT: F 579 TYR cc_start: 0.5618 (OUTLIER) cc_final: 0.4932 (p90) REVERT: F 609 MET cc_start: 0.7800 (tmm) cc_final: 0.7504 (tmm) REVERT: F 675 TYR cc_start: 0.6273 (OUTLIER) cc_final: 0.6058 (m-80) REVERT: F 692 GLU cc_start: 0.7340 (OUTLIER) cc_final: 0.6683 (pp20) REVERT: F 719 GLU cc_start: 0.6566 (OUTLIER) cc_final: 0.5445 (tp30) REVERT: F 722 PHE cc_start: 0.7209 (OUTLIER) cc_final: 0.5700 (m-80) REVERT: F 766 LYS cc_start: 0.4167 (OUTLIER) cc_final: 0.3854 (mtpt) REVERT: F 783 ASN cc_start: 0.5608 (OUTLIER) cc_final: 0.3882 (p0) REVERT: F 799 GLU cc_start: 0.2813 (OUTLIER) cc_final: 0.2600 (tt0) outliers start: 694 outliers final: 540 residues processed: 785 average time/residue: 0.3749 time to fit residues: 480.0198 Evaluate side-chains 734 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 606 poor density : 128 time to evaluate : 2.902 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 360 ASP 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 400 SER Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 412 ASN 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 470 THR Chi-restraints excluded: chain A residue 476 ILE Chi-restraints excluded: chain A residue 484 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 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 525 SER 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 548 GLU Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 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 606 SER Chi-restraints excluded: chain A residue 607 LYS Chi-restraints excluded: chain A residue 612 ASN 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 628 ASN Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 642 ILE 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 675 TYR Chi-restraints excluded: chain A residue 679 ILE Chi-restraints excluded: chain A residue 687 LEU Chi-restraints excluded: chain A residue 690 ASN Chi-restraints excluded: chain A residue 691 THR Chi-restraints excluded: chain A residue 703 TYR Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 719 GLU Chi-restraints excluded: chain A residue 722 PHE Chi-restraints excluded: chain A residue 732 ASN Chi-restraints excluded: chain A residue 739 VAL Chi-restraints excluded: chain A residue 740 VAL Chi-restraints excluded: chain A residue 741 ARG 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 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain A residue 809 THR 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 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 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 438 GLU Chi-restraints excluded: chain B residue 445 THR 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 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 525 SER Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 534 GLU Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 572 PHE Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 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 607 LYS 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 628 ASN Chi-restraints excluded: chain B residue 636 ILE 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 654 LEU Chi-restraints excluded: chain B residue 655 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 706 VAL Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 723 LYS Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 736 ASP 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 760 ASN Chi-restraints excluded: chain B residue 773 TRP Chi-restraints excluded: chain B residue 774 LYS Chi-restraints excluded: chain B residue 785 SER 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 796 THR Chi-restraints excluded: chain B residue 803 ASN Chi-restraints excluded: chain B residue 806 ASN Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain C residue 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 365 LYS Chi-restraints excluded: chain C residue 370 ILE Chi-restraints excluded: chain C residue 375 PHE Chi-restraints excluded: chain C residue 378 SER Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 380 THR 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 423 ASN Chi-restraints excluded: chain C residue 438 GLU 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 465 LYS 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 484 ASN 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 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 547 LEU 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 572 PHE Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 579 TYR Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 591 THR Chi-restraints excluded: chain C residue 597 SER Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 607 LYS Chi-restraints excluded: chain C residue 612 ASN Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 642 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 666 ASN 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 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 711 ASN Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 732 ASN 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 742 ASN Chi-restraints excluded: chain C residue 744 ASP 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 780 LYS Chi-restraints excluded: chain C residue 783 ASN 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 798 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 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 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 400 SER 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 451 THR Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 465 LYS Chi-restraints excluded: chain D residue 466 VAL Chi-restraints excluded: chain D residue 467 ASP Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 476 ILE Chi-restraints excluded: chain D residue 484 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 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 525 SER 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 548 GLU Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 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 606 SER Chi-restraints excluded: chain D residue 607 LYS Chi-restraints excluded: chain D residue 610 PHE Chi-restraints excluded: chain D residue 612 ASN 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 628 ASN Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 642 ILE 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 719 GLU Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 732 ASN Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 740 VAL Chi-restraints excluded: chain D residue 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 803 ASN Chi-restraints excluded: chain D residue 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain D residue 809 THR 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 407 GLU 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 438 GLU Chi-restraints excluded: chain E residue 445 THR 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 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 525 SER 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 548 GLU 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 607 LYS Chi-restraints excluded: chain E residue 618 ASN Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 628 ASN Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 642 ILE 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 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 706 VAL Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 723 LYS Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 736 ASP 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 760 ASN Chi-restraints excluded: chain E residue 773 TRP Chi-restraints excluded: chain E residue 774 LYS Chi-restraints excluded: chain E residue 785 SER 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 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 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 404 LEU 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 438 GLU 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 483 PHE Chi-restraints excluded: chain F residue 484 ASN 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 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 547 LEU Chi-restraints excluded: chain F residue 551 THR Chi-restraints excluded: chain F residue 561 PHE Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 567 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 572 PHE Chi-restraints excluded: chain F residue 575 SER Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 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 606 SER Chi-restraints excluded: chain F residue 607 LYS Chi-restraints excluded: chain F residue 610 PHE Chi-restraints excluded: chain F residue 612 ASN 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 642 ILE Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 653 THR Chi-restraints excluded: chain F residue 666 ASN 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 692 GLU 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 711 ASN 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 731 ASN 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 742 ASN Chi-restraints excluded: chain F residue 744 ASP 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 780 LYS Chi-restraints excluded: chain F residue 783 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 798 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: 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 385 HIS ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 601 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 755 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 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 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 794 ASN ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 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 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 617 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 628 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 511 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 601 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 755 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 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 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 794 ASN ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 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 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 617 GLN ** 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6782 moved from start: 0.6279 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.029 0.180 28434 Z= 1.887 Angle : 2.980 32.860 38796 Z= 1.454 Chirality : 0.135 0.609 4710 Planarity : 0.015 0.177 5214 Dihedral : 16.376 58.669 4338 Min Nonbonded Distance : 1.741 Molprobity Statistics. All-atom Clashscore : 100.25 Ramachandran Plot: Outliers : 1.31 % Allowed : 36.81 % Favored : 61.88 % Rotamer: Outliers : 30.06 % Allowed : 27.30 % Favored : 42.64 % Cbeta Deviations : 0.21 % 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: -7.02 (0.11), residues: 2820 helix: -4.95 (0.13), residues: 138 sheet: -4.15 (0.17), residues: 720 loop : -5.25 (0.09), residues: 1962 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.009 TRP E 773 HIS 0.019 0.006 HIS C 531 PHE 0.105 0.011 PHE D 610 TYR 0.078 0.010 TYR A 579 ARG 0.019 0.003 ARG A 583 *********************** 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 834 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 707 poor density : 127 time to evaluate : 3.076 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 362 ILE cc_start: 0.8877 (OUTLIER) cc_final: 0.8451 (mm) REVERT: A 488 PHE cc_start: 0.8314 (OUTLIER) cc_final: 0.7122 (m-10) REVERT: A 573 TYR cc_start: 0.7230 (OUTLIER) cc_final: 0.6975 (m-10) REVERT: A 594 PHE cc_start: 0.8660 (OUTLIER) cc_final: 0.8181 (t80) REVERT: A 675 TYR cc_start: 0.6421 (OUTLIER) cc_final: 0.3909 (m-80) REVERT: A 676 LYS cc_start: 0.5932 (mttt) cc_final: 0.5336 (mttm) REVERT: A 692 GLU cc_start: 0.7761 (tt0) cc_final: 0.7198 (pp20) REVERT: A 703 TYR cc_start: 0.4837 (OUTLIER) cc_final: 0.3912 (m-10) REVERT: A 719 GLU cc_start: 0.6382 (OUTLIER) cc_final: 0.6038 (tp30) REVERT: A 722 PHE cc_start: 0.6787 (OUTLIER) cc_final: 0.6040 (m-80) REVERT: A 751 MET cc_start: 0.7112 (mmt) cc_final: 0.6807 (mmt) REVERT: A 794 ASN cc_start: 0.4156 (OUTLIER) cc_final: 0.3162 (m-40) REVERT: B 340 GLN cc_start: 0.6480 (OUTLIER) cc_final: 0.5783 (mp10) REVERT: B 464 LEU cc_start: 0.8567 (OUTLIER) cc_final: 0.8312 (tp) REVERT: B 572 PHE cc_start: 0.8086 (OUTLIER) cc_final: 0.7796 (t80) REVERT: B 579 TYR cc_start: 0.5676 (OUTLIER) cc_final: 0.4513 (p90) REVERT: B 607 LYS cc_start: 0.5688 (OUTLIER) cc_final: 0.5245 (mppt) REVERT: B 609 MET cc_start: 0.7760 (tmm) cc_final: 0.7509 (tmm) REVERT: B 626 PHE cc_start: 0.6884 (OUTLIER) cc_final: 0.6671 (t80) REVERT: B 655 ASN cc_start: 0.8272 (OUTLIER) cc_final: 0.8031 (p0) REVERT: B 663 MET cc_start: 0.7669 (mmt) cc_final: 0.7412 (mmt) REVERT: B 692 GLU cc_start: 0.7536 (tt0) cc_final: 0.7116 (pp20) REVERT: B 722 PHE cc_start: 0.6793 (OUTLIER) cc_final: 0.6034 (m-80) REVERT: B 741 ARG cc_start: 0.4928 (OUTLIER) cc_final: 0.4419 (mtt90) REVERT: B 747 LYS cc_start: 0.4729 (mttt) cc_final: 0.4517 (mttt) REVERT: B 791 TYR cc_start: 0.6348 (OUTLIER) cc_final: 0.4040 (t80) REVERT: B 799 GLU cc_start: 0.4095 (OUTLIER) cc_final: 0.3843 (tt0) REVERT: B 803 ASN cc_start: 0.7034 (OUTLIER) cc_final: 0.6736 (t0) REVERT: B 806 ASN cc_start: 0.5205 (OUTLIER) cc_final: 0.4754 (m-40) REVERT: C 353 LYS cc_start: 0.7250 (OUTLIER) cc_final: 0.6951 (pttt) REVERT: C 526 VAL cc_start: 0.6131 (OUTLIER) cc_final: 0.5810 (p) REVERT: C 572 PHE cc_start: 0.8483 (OUTLIER) cc_final: 0.8260 (t80) REVERT: C 579 TYR cc_start: 0.5949 (OUTLIER) cc_final: 0.5249 (p90) REVERT: C 607 LYS cc_start: 0.5432 (OUTLIER) cc_final: 0.5077 (mppt) REVERT: C 621 MET cc_start: 0.7275 (mmp) cc_final: 0.7055 (mmp) REVERT: C 692 GLU cc_start: 0.7407 (OUTLIER) cc_final: 0.7124 (pp20) REVERT: C 696 LEU cc_start: 0.7331 (OUTLIER) cc_final: 0.7045 (mt) REVERT: C 766 LYS cc_start: 0.4519 (OUTLIER) cc_final: 0.4140 (mtpt) REVERT: C 794 ASN cc_start: 0.3368 (OUTLIER) cc_final: 0.2566 (m-40) REVERT: C 799 GLU cc_start: 0.3276 (OUTLIER) cc_final: 0.2997 (mp0) REVERT: D 361 ARG cc_start: 0.8065 (OUTLIER) cc_final: 0.7051 (ttm110) REVERT: D 362 ILE cc_start: 0.8898 (OUTLIER) cc_final: 0.8442 (mm) REVERT: D 375 PHE cc_start: 0.8395 (OUTLIER) cc_final: 0.7472 (m-80) REVERT: D 488 PHE cc_start: 0.8177 (OUTLIER) cc_final: 0.6956 (m-10) REVERT: D 573 TYR cc_start: 0.7307 (OUTLIER) cc_final: 0.7076 (m-10) REVERT: D 594 PHE cc_start: 0.8622 (OUTLIER) cc_final: 0.8261 (t80) REVERT: D 675 TYR cc_start: 0.6167 (OUTLIER) cc_final: 0.3770 (m-80) REVERT: D 676 LYS cc_start: 0.5983 (mttt) cc_final: 0.5373 (mttm) REVERT: D 692 GLU cc_start: 0.7739 (tt0) cc_final: 0.7218 (pp20) REVERT: D 703 TYR cc_start: 0.4856 (OUTLIER) cc_final: 0.3899 (m-10) REVERT: D 719 GLU cc_start: 0.6406 (OUTLIER) cc_final: 0.6052 (tp30) REVERT: D 722 PHE cc_start: 0.6880 (OUTLIER) cc_final: 0.6128 (m-80) REVERT: D 741 ARG cc_start: 0.6177 (OUTLIER) cc_final: 0.5484 (mtt90) REVERT: D 794 ASN cc_start: 0.4307 (OUTLIER) cc_final: 0.3236 (m-40) REVERT: E 340 GLN cc_start: 0.6542 (OUTLIER) cc_final: 0.5818 (mp10) REVERT: E 464 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8250 (tp) REVERT: E 609 MET cc_start: 0.7570 (tmm) cc_final: 0.7261 (tmm) REVERT: E 663 MET cc_start: 0.7807 (mmt) cc_final: 0.7584 (mmt) REVERT: E 722 PHE cc_start: 0.6580 (OUTLIER) cc_final: 0.5840 (m-80) REVERT: E 741 ARG cc_start: 0.4424 (OUTLIER) cc_final: 0.4170 (mtt90) REVERT: E 791 TYR cc_start: 0.6333 (OUTLIER) cc_final: 0.4080 (t80) REVERT: E 799 GLU cc_start: 0.3973 (OUTLIER) cc_final: 0.3747 (tt0) REVERT: E 803 ASN cc_start: 0.7040 (OUTLIER) cc_final: 0.6784 (t0) REVERT: E 806 ASN cc_start: 0.5361 (OUTLIER) cc_final: 0.4924 (m-40) REVERT: F 353 LYS cc_start: 0.7279 (OUTLIER) cc_final: 0.6976 (pttt) REVERT: F 464 LEU cc_start: 0.8442 (OUTLIER) cc_final: 0.8240 (tp) REVERT: F 526 VAL cc_start: 0.6042 (OUTLIER) cc_final: 0.5732 (p) REVERT: F 572 PHE cc_start: 0.8539 (OUTLIER) cc_final: 0.8309 (t80) REVERT: F 579 TYR cc_start: 0.5787 (OUTLIER) cc_final: 0.5343 (p90) REVERT: F 609 MET cc_start: 0.7869 (tmm) cc_final: 0.7486 (tmm) REVERT: F 692 GLU cc_start: 0.7380 (OUTLIER) cc_final: 0.7150 (pp20) REVERT: F 696 LEU cc_start: 0.7276 (OUTLIER) cc_final: 0.7003 (mt) REVERT: F 719 GLU cc_start: 0.6494 (OUTLIER) cc_final: 0.6199 (tp30) REVERT: F 766 LYS cc_start: 0.4168 (OUTLIER) cc_final: 0.3861 (mtpt) REVERT: F 783 ASN cc_start: 0.5878 (OUTLIER) cc_final: 0.5182 (p0) REVERT: F 794 ASN cc_start: 0.3327 (OUTLIER) cc_final: 0.2542 (m-40) REVERT: F 803 ASN cc_start: 0.6977 (OUTLIER) cc_final: 0.6681 (t0) outliers start: 707 outliers final: 556 residues processed: 801 average time/residue: 0.3777 time to fit residues: 489.4357 Evaluate side-chains 744 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 620 poor density : 124 time to evaluate : 3.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 375 PHE Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 400 SER Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 412 ASN 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 470 THR Chi-restraints excluded: chain A residue 476 ILE Chi-restraints excluded: chain A residue 484 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 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 548 GLU Chi-restraints excluded: chain A residue 551 THR Chi-restraints excluded: chain A residue 552 ARG Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 568 VAL Chi-restraints excluded: chain A residue 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 606 SER Chi-restraints excluded: chain A residue 612 ASN 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 628 ASN Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 642 ILE 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 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 740 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 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain A residue 809 THR Chi-restraints excluded: chain B residue 340 GLN 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 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 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 438 GLU Chi-restraints excluded: chain B residue 445 THR 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 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 525 SER Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 534 GLU Chi-restraints excluded: chain B residue 544 THR Chi-restraints excluded: chain B residue 545 VAL Chi-restraints excluded: chain B residue 561 PHE Chi-restraints excluded: chain B residue 563 SER Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 572 PHE Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 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 606 SER Chi-restraints excluded: chain B residue 607 LYS 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 626 PHE Chi-restraints excluded: chain B residue 628 ASN Chi-restraints excluded: chain B residue 636 ILE 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 655 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 706 VAL Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 723 LYS Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 736 ASP 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 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 785 SER 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 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 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 378 SER Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 380 THR 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 400 SER 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 438 GLU 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 465 LYS Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 484 ASN 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 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 547 LEU 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 572 PHE Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 579 TYR Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 591 THR Chi-restraints excluded: chain C residue 597 SER Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 607 LYS Chi-restraints excluded: chain C residue 612 ASN Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 642 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 654 LEU Chi-restraints excluded: chain C residue 666 ASN 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 696 LEU 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 711 ASN Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 732 ASN 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 742 ASN Chi-restraints excluded: chain C residue 744 ASP 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 780 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 798 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 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 365 LYS 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 400 SER Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 408 ASN 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 470 THR Chi-restraints excluded: chain D residue 484 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 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 548 GLU Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 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 606 SER Chi-restraints excluded: chain D residue 612 ASN 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 628 ASN Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 642 ILE 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 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 740 VAL Chi-restraints excluded: chain D residue 741 ARG 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 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain D residue 809 THR 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 358 ASN 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 407 GLU 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 438 GLU Chi-restraints excluded: chain E residue 445 THR 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 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 525 SER 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 548 GLU 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 607 LYS Chi-restraints excluded: chain E residue 618 ASN Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 628 ASN Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 642 ILE 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 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 706 VAL Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 723 LYS Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 736 ASP 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 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 785 SER 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 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 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 400 SER Chi-restraints excluded: chain F residue 404 LEU 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 438 GLU 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 483 PHE Chi-restraints excluded: chain F residue 484 ASN 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 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 547 LEU 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 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 606 SER Chi-restraints excluded: chain F residue 612 ASN 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 642 ILE Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 653 THR Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 666 ASN 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 696 LEU 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 711 ASN 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 731 ASN 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 742 ASN Chi-restraints excluded: chain F residue 744 ASP 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 780 LYS Chi-restraints excluded: chain F residue 783 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 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=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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 385 HIS ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 513 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 601 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 755 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 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 617 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 511 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 601 ASN ** 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 755 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 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 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 721 GLN ** 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 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 617 GLN ** 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6786 moved from start: 0.6390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.029 0.182 28434 Z= 1.890 Angle : 2.976 24.988 38796 Z= 1.457 Chirality : 0.135 0.647 4710 Planarity : 0.015 0.177 5214 Dihedral : 16.419 59.224 4338 Min Nonbonded Distance : 1.723 Molprobity Statistics. All-atom Clashscore : 101.31 Ramachandran Plot: Outliers : 1.31 % Allowed : 36.63 % Favored : 62.06 % Rotamer: Outliers : 29.12 % Allowed : 28.83 % Favored : 42.05 % Cbeta Deviations : 0.23 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 23.33 % 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: -7.06 (0.10), residues: 2820 helix: -4.94 (0.13), residues: 138 sheet: -4.18 (0.17), residues: 684 loop : -5.28 (0.08), residues: 1998 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.009 TRP E 773 HIS 0.020 0.006 HIS C 531 PHE 0.093 0.012 PHE F 610 TYR 0.082 0.010 TYR D 579 ARG 0.017 0.003 ARG E 583 *********************** 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 807 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 685 poor density : 122 time to evaluate : 2.899 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 340 GLN cc_start: 0.7242 (OUTLIER) cc_final: 0.6497 (mp10) REVERT: A 360 ASP cc_start: 0.7974 (OUTLIER) cc_final: 0.7726 (m-30) REVERT: A 362 ILE cc_start: 0.8869 (OUTLIER) cc_final: 0.8460 (mm) REVERT: A 488 PHE cc_start: 0.8317 (OUTLIER) cc_final: 0.7126 (m-10) REVERT: A 499 LYS cc_start: 0.8132 (OUTLIER) cc_final: 0.7703 (tmmt) REVERT: A 573 TYR cc_start: 0.7258 (OUTLIER) cc_final: 0.6939 (m-10) REVERT: A 594 PHE cc_start: 0.8644 (OUTLIER) cc_final: 0.8214 (t80) REVERT: A 675 TYR cc_start: 0.6427 (OUTLIER) cc_final: 0.3913 (m-80) REVERT: A 676 LYS cc_start: 0.5908 (mttt) cc_final: 0.5316 (mttm) REVERT: A 692 GLU cc_start: 0.7623 (tt0) cc_final: 0.7197 (pp20) REVERT: A 703 TYR cc_start: 0.4843 (OUTLIER) cc_final: 0.3907 (m-10) REVERT: A 722 PHE cc_start: 0.6792 (OUTLIER) cc_final: 0.6035 (m-80) REVERT: A 735 MET cc_start: 0.6749 (ptm) cc_final: 0.6189 (ptt) REVERT: A 741 ARG cc_start: 0.6375 (OUTLIER) cc_final: 0.5605 (mtt90) REVERT: A 794 ASN cc_start: 0.4030 (OUTLIER) cc_final: 0.2988 (m-40) REVERT: B 340 GLN cc_start: 0.6515 (OUTLIER) cc_final: 0.5894 (mp10) REVERT: B 464 LEU cc_start: 0.8572 (OUTLIER) cc_final: 0.8345 (tp) REVERT: B 579 TYR cc_start: 0.5698 (OUTLIER) cc_final: 0.4912 (p90) REVERT: B 607 LYS cc_start: 0.5482 (OUTLIER) cc_final: 0.4944 (mppt) REVERT: B 609 MET cc_start: 0.8103 (tmm) cc_final: 0.7867 (tmm) REVERT: B 626 PHE cc_start: 0.6880 (OUTLIER) cc_final: 0.6625 (t80) REVERT: B 663 MET cc_start: 0.7670 (mmt) cc_final: 0.7402 (mmt) REVERT: B 692 GLU cc_start: 0.7548 (tt0) cc_final: 0.7317 (pp20) REVERT: B 722 PHE cc_start: 0.6814 (OUTLIER) cc_final: 0.6075 (m-80) REVERT: B 741 ARG cc_start: 0.4925 (OUTLIER) cc_final: 0.4404 (mtt90) REVERT: B 791 TYR cc_start: 0.6232 (OUTLIER) cc_final: 0.3803 (t80) REVERT: B 794 ASN cc_start: 0.3801 (OUTLIER) cc_final: 0.3345 (m-40) REVERT: B 799 GLU cc_start: 0.4130 (OUTLIER) cc_final: 0.3873 (tt0) REVERT: B 803 ASN cc_start: 0.7204 (OUTLIER) cc_final: 0.6934 (t0) REVERT: B 806 ASN cc_start: 0.5216 (OUTLIER) cc_final: 0.4760 (m-40) REVERT: C 353 LYS cc_start: 0.7253 (OUTLIER) cc_final: 0.6901 (pttt) REVERT: C 526 VAL cc_start: 0.6011 (OUTLIER) cc_final: 0.5665 (p) REVERT: C 572 PHE cc_start: 0.8491 (OUTLIER) cc_final: 0.8232 (t80) REVERT: C 579 TYR cc_start: 0.6321 (OUTLIER) cc_final: 0.5882 (p90) REVERT: C 607 LYS cc_start: 0.5502 (OUTLIER) cc_final: 0.5167 (mppt) REVERT: C 692 GLU cc_start: 0.7385 (OUTLIER) cc_final: 0.7100 (pp20) REVERT: C 766 LYS cc_start: 0.4520 (OUTLIER) cc_final: 0.4140 (mtpt) REVERT: C 794 ASN cc_start: 0.3411 (OUTLIER) cc_final: 0.2533 (m-40) REVERT: C 799 GLU cc_start: 0.3225 (OUTLIER) cc_final: 0.2985 (mp0) REVERT: D 361 ARG cc_start: 0.8038 (OUTLIER) cc_final: 0.7024 (ttm110) REVERT: D 362 ILE cc_start: 0.8908 (OUTLIER) cc_final: 0.8482 (mm) REVERT: D 375 PHE cc_start: 0.8446 (OUTLIER) cc_final: 0.7518 (m-80) REVERT: D 488 PHE cc_start: 0.8178 (OUTLIER) cc_final: 0.6950 (m-10) REVERT: D 499 LYS cc_start: 0.7986 (OUTLIER) cc_final: 0.7600 (tmmt) REVERT: D 573 TYR cc_start: 0.7351 (OUTLIER) cc_final: 0.7025 (m-10) REVERT: D 594 PHE cc_start: 0.8602 (OUTLIER) cc_final: 0.8271 (t80) REVERT: D 675 TYR cc_start: 0.6156 (OUTLIER) cc_final: 0.3782 (m-80) REVERT: D 676 LYS cc_start: 0.5968 (mttt) cc_final: 0.5373 (mttm) REVERT: D 692 GLU cc_start: 0.7603 (tt0) cc_final: 0.7206 (pp20) REVERT: D 703 TYR cc_start: 0.4864 (OUTLIER) cc_final: 0.3904 (m-10) REVERT: D 722 PHE cc_start: 0.6916 (OUTLIER) cc_final: 0.6143 (m-80) REVERT: D 741 ARG cc_start: 0.6170 (OUTLIER) cc_final: 0.5505 (mtt90) REVERT: D 794 ASN cc_start: 0.4263 (OUTLIER) cc_final: 0.3309 (m-40) REVERT: D 803 ASN cc_start: 0.7096 (OUTLIER) cc_final: 0.6881 (t0) REVERT: E 340 GLN cc_start: 0.6518 (OUTLIER) cc_final: 0.5880 (mp10) REVERT: E 464 LEU cc_start: 0.8508 (OUTLIER) cc_final: 0.8283 (tp) REVERT: E 572 PHE cc_start: 0.8450 (OUTLIER) cc_final: 0.8186 (t80) REVERT: E 579 TYR cc_start: 0.5692 (OUTLIER) cc_final: 0.5026 (p90) REVERT: E 609 MET cc_start: 0.7687 (tmm) cc_final: 0.7471 (tmm) REVERT: E 626 PHE cc_start: 0.6801 (OUTLIER) cc_final: 0.6536 (t80) REVERT: E 663 MET cc_start: 0.7815 (mmt) cc_final: 0.7578 (mmt) REVERT: E 711 ASN cc_start: 0.2927 (OUTLIER) cc_final: 0.2650 (m110) REVERT: E 722 PHE cc_start: 0.6605 (OUTLIER) cc_final: 0.5887 (m-80) REVERT: E 741 ARG cc_start: 0.4475 (OUTLIER) cc_final: 0.4148 (mtt90) REVERT: E 791 TYR cc_start: 0.6247 (OUTLIER) cc_final: 0.3939 (t80) REVERT: E 794 ASN cc_start: 0.3782 (OUTLIER) cc_final: 0.3360 (m-40) REVERT: E 799 GLU cc_start: 0.4019 (OUTLIER) cc_final: 0.3793 (tt0) REVERT: E 803 ASN cc_start: 0.7207 (OUTLIER) cc_final: 0.6973 (t0) REVERT: E 806 ASN cc_start: 0.5374 (OUTLIER) cc_final: 0.4921 (m-40) REVERT: F 353 LYS cc_start: 0.7273 (OUTLIER) cc_final: 0.7021 (pttt) REVERT: F 360 ASP cc_start: 0.8010 (OUTLIER) cc_final: 0.7744 (m-30) REVERT: F 526 VAL cc_start: 0.5907 (OUTLIER) cc_final: 0.5586 (p) REVERT: F 572 PHE cc_start: 0.8547 (OUTLIER) cc_final: 0.8298 (t80) REVERT: F 609 MET cc_start: 0.8282 (tmm) cc_final: 0.7952 (tmm) REVERT: F 692 GLU cc_start: 0.7355 (OUTLIER) cc_final: 0.7129 (pp20) REVERT: F 719 GLU cc_start: 0.6505 (OUTLIER) cc_final: 0.6198 (tp30) REVERT: F 766 LYS cc_start: 0.4172 (OUTLIER) cc_final: 0.3837 (mtpt) REVERT: F 783 ASN cc_start: 0.5603 (OUTLIER) cc_final: 0.4952 (p0) REVERT: F 794 ASN cc_start: 0.3381 (OUTLIER) cc_final: 0.2518 (m-40) REVERT: F 799 GLU cc_start: 0.4313 (OUTLIER) cc_final: 0.2363 (mp0) REVERT: F 803 ASN cc_start: 0.7007 (OUTLIER) cc_final: 0.6742 (t0) outliers start: 685 outliers final: 566 residues processed: 780 average time/residue: 0.3810 time to fit residues: 476.7706 Evaluate side-chains 762 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 636 poor density : 126 time to evaluate : 2.951 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 340 GLN Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 360 ASP 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 376 LYS 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 400 SER Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 412 ASN 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 470 THR Chi-restraints excluded: chain A residue 476 ILE Chi-restraints excluded: chain A residue 484 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 499 LYS Chi-restraints excluded: chain A residue 505 THR 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 547 LEU 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 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 606 SER Chi-restraints excluded: chain A residue 610 PHE Chi-restraints excluded: chain A residue 612 ASN 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 628 ASN Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 642 ILE 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 706 VAL Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 714 SER 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 740 VAL Chi-restraints excluded: chain A residue 741 ARG 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 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain A residue 809 THR Chi-restraints excluded: chain B residue 340 GLN 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 358 ASN 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 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 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 438 GLU Chi-restraints excluded: chain B residue 445 THR 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 504 SER 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 525 SER 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 606 SER Chi-restraints excluded: chain B residue 607 LYS 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 626 PHE Chi-restraints excluded: chain B residue 628 ASN Chi-restraints excluded: chain B residue 636 ILE 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 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 706 VAL Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 723 LYS Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 736 ASP 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 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 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 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 378 SER Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 380 THR 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 400 SER 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 438 GLU 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 465 LYS Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 484 ASN 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 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 567 LEU Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 572 PHE Chi-restraints excluded: chain C residue 575 SER Chi-restraints excluded: chain C residue 579 TYR Chi-restraints excluded: chain C residue 585 ILE Chi-restraints excluded: chain C residue 591 THR Chi-restraints excluded: chain C residue 597 SER Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 607 LYS Chi-restraints excluded: chain C residue 612 ASN Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 642 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 666 ASN 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 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 711 ASN Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 732 ASN 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 742 ASN Chi-restraints excluded: chain C residue 744 ASP 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 780 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 798 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 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 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 400 SER Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 408 ASN 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 470 THR Chi-restraints excluded: chain D residue 476 ILE Chi-restraints excluded: chain D residue 484 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 499 LYS Chi-restraints excluded: chain D residue 505 THR 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 547 LEU Chi-restraints excluded: chain D residue 548 GLU Chi-restraints excluded: chain D residue 551 THR Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 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 606 SER Chi-restraints excluded: chain D residue 607 LYS Chi-restraints excluded: chain D residue 612 ASN 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 628 ASN Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 642 ILE Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 654 LEU Chi-restraints excluded: chain D residue 668 ILE Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 670 SER Chi-restraints excluded: chain D residue 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 714 SER Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 732 ASN Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 740 VAL Chi-restraints excluded: chain D residue 741 ARG 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 803 ASN Chi-restraints excluded: chain D residue 805 THR Chi-restraints excluded: chain D residue 806 ASN Chi-restraints excluded: chain D residue 809 THR 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 358 ASN 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 407 GLU 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 438 GLU Chi-restraints excluded: chain E residue 445 THR 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 488 PHE Chi-restraints excluded: chain E residue 496 ASN Chi-restraints excluded: chain E residue 504 SER 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 525 SER 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 548 GLU 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 606 SER Chi-restraints excluded: chain E residue 607 LYS Chi-restraints excluded: chain E residue 618 ASN Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 626 PHE Chi-restraints excluded: chain E residue 628 ASN Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 642 ILE 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 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 706 VAL Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 711 ASN Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 723 LYS Chi-restraints excluded: chain E residue 732 ASN Chi-restraints excluded: chain E residue 734 ARG Chi-restraints excluded: chain E residue 735 MET Chi-restraints excluded: chain E residue 736 ASP 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 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 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 360 ASP 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 400 SER Chi-restraints excluded: chain F residue 404 LEU 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 438 GLU Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 456 ILE Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 483 PHE Chi-restraints excluded: chain F residue 484 ASN 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 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 542 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 547 LEU 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 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 606 SER Chi-restraints excluded: chain F residue 612 ASN 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 642 ILE Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 653 THR Chi-restraints excluded: chain F residue 666 ASN 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 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 711 ASN 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 731 ASN Chi-restraints excluded: chain F residue 732 ASN 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 742 ASN Chi-restraints excluded: chain F residue 744 ASP 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 780 LYS Chi-restraints excluded: chain F residue 783 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 798 THR Chi-restraints excluded: chain F residue 799 GLU Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Chi-restraints excluded: chain F residue 809 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 10.0000 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 385 HIS ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 515 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 601 ASN ** 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 755 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 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 472 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 617 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 731 ASN ** D 340 GLN ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 511 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 601 ASN ** 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 755 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 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 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 721 GLN ** 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 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 617 GLN ** 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6788 moved from start: 0.6467 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.029 0.181 28434 Z= 1.888 Angle : 2.978 24.913 38796 Z= 1.455 Chirality : 0.135 0.624 4710 Planarity : 0.015 0.178 5214 Dihedral : 16.473 59.090 4338 Min Nonbonded Distance : 1.723 Molprobity Statistics. All-atom Clashscore : 102.52 Ramachandran Plot: Outliers : 1.35 % Allowed : 37.52 % Favored : 61.13 % Rotamer: Outliers : 28.32 % Allowed : 30.31 % Favored : 41.37 % Cbeta Deviations : 0.16 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 28.33 % Twisted General : 8.42 % 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 (0.10), residues: 2820 helix: -4.95 (0.13), residues: 138 sheet: -4.13 (0.16), residues: 738 loop : -5.41 (0.08), residues: 1944 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.010 TRP B 603 HIS 0.020 0.006 HIS F 531 PHE 0.085 0.012 PHE D 610 TYR 0.079 0.010 TYR D 579 ARG 0.016 0.003 ARG E 583 *********************** 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 789 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 666 poor density : 123 time to evaluate : 2.945 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 340 GLN cc_start: 0.7232 (OUTLIER) cc_final: 0.6495 (mp10) REVERT: A 360 ASP cc_start: 0.7968 (OUTLIER) cc_final: 0.7710 (m-30) REVERT: A 362 ILE cc_start: 0.8869 (OUTLIER) cc_final: 0.8462 (mm) REVERT: A 488 PHE cc_start: 0.8316 (OUTLIER) cc_final: 0.7119 (m-10) REVERT: A 499 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7731 (tmmt) REVERT: A 573 TYR cc_start: 0.7251 (OUTLIER) cc_final: 0.6889 (m-10) REVERT: A 594 PHE cc_start: 0.8599 (OUTLIER) cc_final: 0.8153 (t80) REVERT: A 675 TYR cc_start: 0.6429 (OUTLIER) cc_final: 0.3922 (m-80) REVERT: A 676 LYS cc_start: 0.5988 (mttt) cc_final: 0.5385 (mttm) REVERT: A 692 GLU cc_start: 0.7891 (tt0) cc_final: 0.7460 (pp20) REVERT: A 703 TYR cc_start: 0.5009 (OUTLIER) cc_final: 0.4011 (m-10) REVERT: A 722 PHE cc_start: 0.6790 (OUTLIER) cc_final: 0.5911 (m-80) REVERT: A 735 MET cc_start: 0.6718 (ptm) cc_final: 0.6161 (ptt) REVERT: A 741 ARG cc_start: 0.6378 (OUTLIER) cc_final: 0.5603 (mtt90) REVERT: A 794 ASN cc_start: 0.3927 (OUTLIER) cc_final: 0.2837 (m-40) REVERT: A 799 GLU cc_start: 0.5469 (OUTLIER) cc_final: 0.3273 (mp0) REVERT: B 340 GLN cc_start: 0.6514 (OUTLIER) cc_final: 0.5862 (mp10) REVERT: B 464 LEU cc_start: 0.8568 (OUTLIER) cc_final: 0.8338 (tp) REVERT: B 603 TRP cc_start: 0.4483 (p-90) cc_final: 0.4087 (p-90) REVERT: B 607 LYS cc_start: 0.5502 (OUTLIER) cc_final: 0.4943 (mppt) REVERT: B 626 PHE cc_start: 0.6862 (OUTLIER) cc_final: 0.6632 (t80) REVERT: B 663 MET cc_start: 0.7666 (mmt) cc_final: 0.7394 (mmt) REVERT: B 692 GLU cc_start: 0.7523 (tt0) cc_final: 0.7102 (pp20) REVERT: B 722 PHE cc_start: 0.6815 (OUTLIER) cc_final: 0.6075 (m-80) REVERT: B 741 ARG cc_start: 0.4857 (OUTLIER) cc_final: 0.4351 (mtt90) REVERT: B 791 TYR cc_start: 0.6317 (OUTLIER) cc_final: 0.4018 (t80) REVERT: B 794 ASN cc_start: 0.3966 (OUTLIER) cc_final: 0.3618 (m-40) REVERT: B 799 GLU cc_start: 0.4106 (OUTLIER) cc_final: 0.3844 (tt0) REVERT: B 803 ASN cc_start: 0.7192 (OUTLIER) cc_final: 0.6926 (t0) REVERT: B 806 ASN cc_start: 0.5227 (OUTLIER) cc_final: 0.4778 (m-40) REVERT: C 353 LYS cc_start: 0.7221 (OUTLIER) cc_final: 0.6972 (pttt) REVERT: C 402 ARG cc_start: 0.6867 (OUTLIER) cc_final: 0.5770 (mtt90) REVERT: C 526 VAL cc_start: 0.6010 (OUTLIER) cc_final: 0.5668 (p) REVERT: C 572 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.8256 (t80) REVERT: C 607 LYS cc_start: 0.5675 (OUTLIER) cc_final: 0.5297 (mppt) REVERT: C 692 GLU cc_start: 0.7374 (OUTLIER) cc_final: 0.7108 (pp20) REVERT: C 696 LEU cc_start: 0.7265 (OUTLIER) cc_final: 0.6977 (mt) REVERT: C 766 LYS cc_start: 0.4519 (OUTLIER) cc_final: 0.4141 (mtpt) REVERT: C 794 ASN cc_start: 0.3594 (OUTLIER) cc_final: 0.2515 (m-40) REVERT: C 799 GLU cc_start: 0.3183 (OUTLIER) cc_final: 0.2958 (mp0) REVERT: D 361 ARG cc_start: 0.8020 (OUTLIER) cc_final: 0.7004 (ttm110) REVERT: D 362 ILE cc_start: 0.8905 (OUTLIER) cc_final: 0.8495 (mm) REVERT: D 375 PHE cc_start: 0.8440 (OUTLIER) cc_final: 0.7505 (m-80) REVERT: D 488 PHE cc_start: 0.8182 (OUTLIER) cc_final: 0.6947 (m-10) REVERT: D 499 LYS cc_start: 0.7997 (OUTLIER) cc_final: 0.7611 (tmmt) REVERT: D 573 TYR cc_start: 0.7335 (OUTLIER) cc_final: 0.7089 (m-10) REVERT: D 594 PHE cc_start: 0.8550 (OUTLIER) cc_final: 0.8225 (t80) REVERT: D 675 TYR cc_start: 0.6165 (OUTLIER) cc_final: 0.3772 (m-80) REVERT: D 676 LYS cc_start: 0.6048 (mttt) cc_final: 0.5437 (mttm) REVERT: D 692 GLU cc_start: 0.7871 (tt0) cc_final: 0.7468 (pp20) REVERT: D 703 TYR cc_start: 0.4878 (OUTLIER) cc_final: 0.3906 (m-10) REVERT: D 722 PHE cc_start: 0.6886 (OUTLIER) cc_final: 0.6017 (m-80) REVERT: D 741 ARG cc_start: 0.6176 (OUTLIER) cc_final: 0.5504 (mtt90) REVERT: D 794 ASN cc_start: 0.4228 (OUTLIER) cc_final: 0.3248 (m-40) REVERT: D 799 GLU cc_start: 0.5477 (OUTLIER) cc_final: 0.3319 (mp0) REVERT: D 803 ASN cc_start: 0.7052 (OUTLIER) cc_final: 0.6832 (t0) REVERT: E 340 GLN cc_start: 0.6517 (OUTLIER) cc_final: 0.5846 (mp10) REVERT: E 404 LEU cc_start: 0.8126 (pp) cc_final: 0.7920 (pp) REVERT: E 464 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8322 (tp) REVERT: E 572 PHE cc_start: 0.8424 (OUTLIER) cc_final: 0.8153 (t80) REVERT: E 579 TYR cc_start: 0.5510 (OUTLIER) cc_final: 0.4473 (p90) REVERT: E 609 MET cc_start: 0.7783 (tmm) cc_final: 0.7527 (tmm) REVERT: E 610 PHE cc_start: 0.6171 (OUTLIER) cc_final: 0.5944 (m-80) REVERT: E 626 PHE cc_start: 0.6861 (OUTLIER) cc_final: 0.6565 (t80) REVERT: E 663 MET cc_start: 0.7809 (mmt) cc_final: 0.7573 (mmt) REVERT: E 711 ASN cc_start: 0.2931 (OUTLIER) cc_final: 0.2634 (m110) REVERT: E 722 PHE cc_start: 0.6608 (OUTLIER) cc_final: 0.5891 (m-80) REVERT: E 741 ARG cc_start: 0.4470 (OUTLIER) cc_final: 0.4145 (mtt90) REVERT: E 791 TYR cc_start: 0.6312 (OUTLIER) cc_final: 0.4132 (t80) REVERT: E 794 ASN cc_start: 0.3893 (OUTLIER) cc_final: 0.3563 (m-40) REVERT: E 799 GLU cc_start: 0.3997 (OUTLIER) cc_final: 0.3752 (tt0) REVERT: E 803 ASN cc_start: 0.7202 (OUTLIER) cc_final: 0.7001 (t0) REVERT: E 806 ASN cc_start: 0.5263 (OUTLIER) cc_final: 0.4813 (m-40) REVERT: F 353 LYS cc_start: 0.7208 (OUTLIER) cc_final: 0.6910 (pttt) REVERT: F 360 ASP cc_start: 0.8024 (OUTLIER) cc_final: 0.7735 (m-30) REVERT: F 526 VAL cc_start: 0.6087 (OUTLIER) cc_final: 0.5790 (p) REVERT: F 572 PHE cc_start: 0.8542 (OUTLIER) cc_final: 0.8296 (t80) REVERT: F 609 MET cc_start: 0.8252 (tmm) cc_final: 0.8014 (tmm) REVERT: F 696 LEU cc_start: 0.7219 (OUTLIER) cc_final: 0.6935 (mt) REVERT: F 719 GLU cc_start: 0.6553 (OUTLIER) cc_final: 0.6239 (tp30) REVERT: F 766 LYS cc_start: 0.4165 (OUTLIER) cc_final: 0.3858 (mtpt) REVERT: F 783 ASN cc_start: 0.5583 (OUTLIER) cc_final: 0.4916 (p0) REVERT: F 794 ASN cc_start: 0.3241 (OUTLIER) cc_final: 0.2249 (m-40) REVERT: F 799 GLU cc_start: 0.4919 (OUTLIER) cc_final: 0.3087 (mp0) REVERT: F 803 ASN cc_start: 0.6886 (OUTLIER) cc_final: 0.6643 (t0) outliers start: 666 outliers final: 569 residues processed: 759 average time/residue: 0.4023 time to fit residues: 490.2619 Evaluate side-chains 765 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 642 poor density : 123 time to evaluate : 3.216 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 340 GLN Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 360 ASP 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 376 LYS 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 400 SER Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 412 ASN 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 470 THR Chi-restraints excluded: chain A residue 476 ILE Chi-restraints excluded: chain A residue 484 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 499 LYS Chi-restraints excluded: chain A residue 505 THR 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 525 SER 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 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 606 SER Chi-restraints excluded: chain A residue 610 PHE Chi-restraints excluded: chain A residue 612 ASN 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 628 ASN Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 642 ILE 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 706 VAL Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 714 SER 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 740 VAL Chi-restraints excluded: chain A residue 741 ARG 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 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain A residue 809 THR Chi-restraints excluded: chain B residue 340 GLN 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 358 ASN 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 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 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 445 THR 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 504 SER 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 525 SER 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 585 ILE Chi-restraints excluded: chain B residue 594 PHE Chi-restraints excluded: chain B residue 600 GLU Chi-restraints excluded: chain B residue 606 SER Chi-restraints excluded: chain B residue 607 LYS 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 626 PHE Chi-restraints excluded: chain B residue 628 ASN Chi-restraints excluded: chain B residue 636 ILE 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 691 THR Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 723 LYS Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 733 ASN Chi-restraints excluded: chain B residue 734 ARG Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 736 ASP 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 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 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 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 378 SER Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 380 THR 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 400 SER Chi-restraints excluded: chain C residue 402 ARG 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 438 GLU 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 465 LYS Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 484 ASN 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 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 567 LEU Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 572 PHE 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 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 612 ASN Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 642 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 666 ASN 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 696 LEU 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 711 ASN Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 732 ASN 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 742 ASN Chi-restraints excluded: chain C residue 744 ASP 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 780 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 798 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 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 365 LYS 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 400 SER Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 408 ASN 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 470 THR Chi-restraints excluded: chain D residue 476 ILE Chi-restraints excluded: chain D residue 484 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 499 LYS Chi-restraints excluded: chain D residue 505 THR 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 553 SER Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER 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 606 SER Chi-restraints excluded: chain D residue 612 ASN 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 628 ASN Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 642 ILE 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 714 SER Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 732 ASN Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 740 VAL Chi-restraints excluded: chain D residue 741 ARG 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 D residue 809 THR 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 358 ASN 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 407 GLU 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 438 GLU Chi-restraints excluded: chain E residue 445 THR 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 504 SER 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 525 SER 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 548 GLU 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 606 SER Chi-restraints excluded: chain E residue 607 LYS Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain E residue 618 ASN Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 626 PHE Chi-restraints excluded: chain E residue 628 ASN Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 642 ILE 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 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 706 VAL Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 711 ASN Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 723 LYS 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 736 ASP 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 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 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 360 ASP 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 400 SER Chi-restraints excluded: chain F residue 404 LEU Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 412 ASN Chi-restraints excluded: chain F residue 418 PRO Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 438 GLU Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 456 ILE Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 483 PHE Chi-restraints excluded: chain F residue 484 ASN 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 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 542 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 547 LEU 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 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 606 SER Chi-restraints excluded: chain F residue 607 LYS Chi-restraints excluded: chain F residue 612 ASN 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 642 ILE Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 653 THR Chi-restraints excluded: chain F residue 666 ASN 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 696 LEU 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 711 ASN 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 731 ASN 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 742 ASN Chi-restraints excluded: chain F residue 744 ASP 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 780 LYS Chi-restraints excluded: chain F residue 783 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 798 THR Chi-restraints excluded: chain F residue 799 GLU Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Chi-restraints excluded: chain F residue 809 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 385 HIS ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 513 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 601 ASN ** 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 755 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 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 472 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 810 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 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 617 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 511 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 513 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 601 ASN ** 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 755 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 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 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 810 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 617 GLN ** 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6790 moved from start: 0.6513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.029 0.181 28434 Z= 1.891 Angle : 2.980 24.898 38796 Z= 1.456 Chirality : 0.135 0.629 4710 Planarity : 0.015 0.178 5214 Dihedral : 16.482 57.754 4338 Min Nonbonded Distance : 1.724 Molprobity Statistics. All-atom Clashscore : 103.36 Ramachandran Plot: Outliers : 1.42 % Allowed : 37.52 % Favored : 61.06 % Rotamer: Outliers : 28.10 % Allowed : 30.44 % Favored : 41.45 % Cbeta Deviations : 0.21 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 28.33 % Twisted General : 8.50 % 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: -7.15 (0.10), residues: 2820 helix: -4.93 (0.14), residues: 138 sheet: -4.27 (0.17), residues: 684 loop : -5.34 (0.08), residues: 1998 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.079 0.011 TRP E 603 HIS 0.020 0.006 HIS F 531 PHE 0.080 0.012 PHE D 610 TYR 0.080 0.010 TYR D 579 ARG 0.018 0.003 ARG B 583 ********************** 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 782 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 661 poor density : 121 time to evaluate : 2.904 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 340 GLN cc_start: 0.7232 (OUTLIER) cc_final: 0.6503 (mp10) REVERT: A 360 ASP cc_start: 0.7962 (OUTLIER) cc_final: 0.7710 (m-30) REVERT: A 362 ILE cc_start: 0.8865 (OUTLIER) cc_final: 0.8457 (mm) REVERT: A 488 PHE cc_start: 0.8318 (OUTLIER) cc_final: 0.7125 (m-10) REVERT: A 499 LYS cc_start: 0.8146 (OUTLIER) cc_final: 0.7706 (tmmt) REVERT: A 573 TYR cc_start: 0.7243 (OUTLIER) cc_final: 0.6882 (m-10) REVERT: A 594 PHE cc_start: 0.8641 (OUTLIER) cc_final: 0.8204 (t80) REVERT: A 626 PHE cc_start: 0.6597 (t80) cc_final: 0.6240 (t80) REVERT: A 675 TYR cc_start: 0.6429 (OUTLIER) cc_final: 0.3916 (m-80) REVERT: A 676 LYS cc_start: 0.5989 (mttt) cc_final: 0.5388 (mttm) REVERT: A 692 GLU cc_start: 0.7942 (tt0) cc_final: 0.7527 (pp20) REVERT: A 703 TYR cc_start: 0.4996 (OUTLIER) cc_final: 0.3990 (m-10) REVERT: A 722 PHE cc_start: 0.6857 (OUTLIER) cc_final: 0.5988 (m-80) REVERT: A 735 MET cc_start: 0.6717 (ptm) cc_final: 0.6155 (ptt) REVERT: A 741 ARG cc_start: 0.6376 (OUTLIER) cc_final: 0.5603 (mtt90) REVERT: A 794 ASN cc_start: 0.4003 (OUTLIER) cc_final: 0.2898 (m-40) REVERT: A 799 GLU cc_start: 0.5838 (OUTLIER) cc_final: 0.3650 (mp0) REVERT: B 340 GLN cc_start: 0.6520 (OUTLIER) cc_final: 0.5853 (mp10) REVERT: B 464 LEU cc_start: 0.8561 (OUTLIER) cc_final: 0.8325 (tp) REVERT: B 579 TYR cc_start: 0.5483 (OUTLIER) cc_final: 0.5028 (p90) REVERT: B 607 LYS cc_start: 0.5507 (OUTLIER) cc_final: 0.4977 (mppt) REVERT: B 626 PHE cc_start: 0.6902 (OUTLIER) cc_final: 0.6671 (t80) REVERT: B 663 MET cc_start: 0.7673 (mmt) cc_final: 0.7394 (mmt) REVERT: B 692 GLU cc_start: 0.7693 (tt0) cc_final: 0.7077 (pp20) REVERT: B 722 PHE cc_start: 0.6819 (OUTLIER) cc_final: 0.6080 (m-80) REVERT: B 741 ARG cc_start: 0.4640 (OUTLIER) cc_final: 0.4171 (mtt90) REVERT: B 791 TYR cc_start: 0.6346 (OUTLIER) cc_final: 0.4014 (t80) REVERT: B 794 ASN cc_start: 0.3500 (OUTLIER) cc_final: 0.3080 (m-40) REVERT: B 799 GLU cc_start: 0.4057 (OUTLIER) cc_final: 0.3797 (tt0) REVERT: B 803 ASN cc_start: 0.7209 (OUTLIER) cc_final: 0.6986 (t0) REVERT: B 806 ASN cc_start: 0.5221 (OUTLIER) cc_final: 0.4775 (m-40) REVERT: C 353 LYS cc_start: 0.7185 (OUTLIER) cc_final: 0.6872 (pttt) REVERT: C 402 ARG cc_start: 0.7227 (OUTLIER) cc_final: 0.6048 (mtt90) REVERT: C 526 VAL cc_start: 0.5995 (OUTLIER) cc_final: 0.5661 (p) REVERT: C 572 PHE cc_start: 0.8485 (OUTLIER) cc_final: 0.8253 (t80) REVERT: C 676 LYS cc_start: 0.6920 (mttt) cc_final: 0.6008 (mttm) REVERT: C 692 GLU cc_start: 0.7368 (OUTLIER) cc_final: 0.7098 (pp20) REVERT: C 766 LYS cc_start: 0.4518 (OUTLIER) cc_final: 0.4142 (mtpt) REVERT: C 794 ASN cc_start: 0.3420 (OUTLIER) cc_final: 0.2489 (m-40) REVERT: C 799 GLU cc_start: 0.3152 (OUTLIER) cc_final: 0.2941 (mp0) REVERT: D 361 ARG cc_start: 0.8014 (OUTLIER) cc_final: 0.7004 (ttm110) REVERT: D 362 ILE cc_start: 0.8901 (OUTLIER) cc_final: 0.8491 (mm) REVERT: D 375 PHE cc_start: 0.8441 (OUTLIER) cc_final: 0.7504 (m-80) REVERT: D 488 PHE cc_start: 0.8182 (OUTLIER) cc_final: 0.6951 (m-10) REVERT: D 499 LYS cc_start: 0.8003 (OUTLIER) cc_final: 0.7609 (tmmt) REVERT: D 573 TYR cc_start: 0.7343 (OUTLIER) cc_final: 0.6999 (m-10) REVERT: D 594 PHE cc_start: 0.8604 (OUTLIER) cc_final: 0.8292 (t80) REVERT: D 675 TYR cc_start: 0.6161 (OUTLIER) cc_final: 0.3770 (m-80) REVERT: D 676 LYS cc_start: 0.6048 (mttt) cc_final: 0.5438 (mttm) REVERT: D 692 GLU cc_start: 0.7923 (tt0) cc_final: 0.7551 (pp20) REVERT: D 703 TYR cc_start: 0.5003 (OUTLIER) cc_final: 0.3995 (m-10) REVERT: D 722 PHE cc_start: 0.6929 (OUTLIER) cc_final: 0.6121 (m-80) REVERT: D 741 ARG cc_start: 0.6174 (OUTLIER) cc_final: 0.5498 (mtt90) REVERT: D 794 ASN cc_start: 0.4207 (OUTLIER) cc_final: 0.3259 (m-40) REVERT: D 799 GLU cc_start: 0.5705 (OUTLIER) cc_final: 0.3428 (mp0) REVERT: D 803 ASN cc_start: 0.6999 (OUTLIER) cc_final: 0.6772 (t0) REVERT: E 340 GLN cc_start: 0.6507 (OUTLIER) cc_final: 0.5852 (mp10) REVERT: E 464 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.8313 (tp) REVERT: E 572 PHE cc_start: 0.8426 (OUTLIER) cc_final: 0.8149 (t80) REVERT: E 579 TYR cc_start: 0.5382 (OUTLIER) cc_final: 0.4423 (p90) REVERT: E 603 TRP cc_start: 0.5035 (p-90) cc_final: 0.4785 (p-90) REVERT: E 609 MET cc_start: 0.7942 (tmm) cc_final: 0.7613 (tmm) REVERT: E 626 PHE cc_start: 0.6786 (OUTLIER) cc_final: 0.6495 (t80) REVERT: E 663 MET cc_start: 0.7814 (mmt) cc_final: 0.7573 (mmt) REVERT: E 711 ASN cc_start: 0.2930 (OUTLIER) cc_final: 0.2635 (m110) REVERT: E 722 PHE cc_start: 0.6607 (OUTLIER) cc_final: 0.5892 (m-80) REVERT: E 741 ARG cc_start: 0.4456 (OUTLIER) cc_final: 0.4140 (mtt90) REVERT: E 791 TYR cc_start: 0.6355 (OUTLIER) cc_final: 0.3956 (t80) REVERT: E 794 ASN cc_start: 0.3456 (OUTLIER) cc_final: 0.3053 (m-40) REVERT: E 799 GLU cc_start: 0.3945 (OUTLIER) cc_final: 0.3701 (tt0) REVERT: E 806 ASN cc_start: 0.5258 (OUTLIER) cc_final: 0.4811 (m-40) REVERT: F 353 LYS cc_start: 0.7192 (OUTLIER) cc_final: 0.6871 (pttt) REVERT: F 360 ASP cc_start: 0.8024 (OUTLIER) cc_final: 0.7740 (m-30) REVERT: F 407 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7497 (mp0) REVERT: F 526 VAL cc_start: 0.5886 (OUTLIER) cc_final: 0.5567 (p) REVERT: F 572 PHE cc_start: 0.8543 (OUTLIER) cc_final: 0.8289 (t80) REVERT: F 579 TYR cc_start: 0.5740 (OUTLIER) cc_final: 0.4950 (p90) REVERT: F 609 MET cc_start: 0.8131 (tmm) cc_final: 0.7753 (tmm) REVERT: F 676 LYS cc_start: 0.6912 (mttt) cc_final: 0.6000 (mttm) REVERT: F 719 GLU cc_start: 0.6537 (OUTLIER) cc_final: 0.6218 (tp30) REVERT: F 735 MET cc_start: 0.4414 (ptt) cc_final: 0.3492 (ptp) REVERT: F 766 LYS cc_start: 0.4166 (OUTLIER) cc_final: 0.3860 (mtpt) REVERT: F 783 ASN cc_start: 0.5607 (OUTLIER) cc_final: 0.4922 (p0) REVERT: F 794 ASN cc_start: 0.3258 (OUTLIER) cc_final: 0.2341 (m-40) REVERT: F 799 GLU cc_start: 0.4990 (OUTLIER) cc_final: 0.2881 (mp0) REVERT: F 803 ASN cc_start: 0.6979 (OUTLIER) cc_final: 0.6726 (t0) outliers start: 661 outliers final: 572 residues processed: 753 average time/residue: 0.3892 time to fit residues: 470.9784 Evaluate side-chains 766 residues out of total 2352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 643 poor density : 123 time to evaluate : 2.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 340 GLN Chi-restraints excluded: chain A residue 345 ILE Chi-restraints excluded: chain A residue 348 PRO Chi-restraints excluded: chain A residue 354 ASP Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 360 ASP 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 376 LYS 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 400 SER Chi-restraints excluded: chain A residue 404 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 407 GLU Chi-restraints excluded: chain A residue 410 THR Chi-restraints excluded: chain A residue 412 ASN 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 470 THR Chi-restraints excluded: chain A residue 476 ILE Chi-restraints excluded: chain A residue 484 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 499 LYS Chi-restraints excluded: chain A residue 505 THR 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 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 606 SER Chi-restraints excluded: chain A residue 612 ASN 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 628 ASN Chi-restraints excluded: chain A residue 636 ILE Chi-restraints excluded: chain A residue 642 ILE 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 706 VAL Chi-restraints excluded: chain A residue 708 THR Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 714 SER 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 740 VAL Chi-restraints excluded: chain A residue 741 ARG 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 805 THR Chi-restraints excluded: chain A residue 806 ASN Chi-restraints excluded: chain A residue 809 THR Chi-restraints excluded: chain B residue 340 GLN 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 358 ASN 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 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 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 438 GLU Chi-restraints excluded: chain B residue 445 THR 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 504 SER 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 525 SER 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 606 SER Chi-restraints excluded: chain B residue 607 LYS 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 626 PHE Chi-restraints excluded: chain B residue 628 ASN 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 706 VAL Chi-restraints excluded: chain B residue 708 THR Chi-restraints excluded: chain B residue 710 THR Chi-restraints excluded: chain B residue 714 SER Chi-restraints excluded: chain B residue 719 GLU Chi-restraints excluded: chain B residue 722 PHE Chi-restraints excluded: chain B residue 723 LYS Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 733 ASN Chi-restraints excluded: chain B residue 734 ARG Chi-restraints excluded: chain B residue 735 MET Chi-restraints excluded: chain B residue 736 ASP 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 744 ASP Chi-restraints excluded: chain B residue 746 ILE Chi-restraints excluded: chain B residue 751 MET 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 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 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 378 SER Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 380 THR 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 400 SER Chi-restraints excluded: chain C residue 402 ARG Chi-restraints excluded: chain C residue 410 THR Chi-restraints excluded: chain C residue 412 ASN Chi-restraints excluded: chain C residue 418 PRO Chi-restraints excluded: chain C residue 423 ASN Chi-restraints excluded: chain C residue 438 GLU 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 465 LYS Chi-restraints excluded: chain C residue 467 ASP Chi-restraints excluded: chain C residue 483 PHE Chi-restraints excluded: chain C residue 484 ASN 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 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 567 LEU Chi-restraints excluded: chain C residue 568 VAL Chi-restraints excluded: chain C residue 572 PHE 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 597 SER Chi-restraints excluded: chain C residue 600 GLU Chi-restraints excluded: chain C residue 606 SER Chi-restraints excluded: chain C residue 612 ASN Chi-restraints excluded: chain C residue 622 ASP Chi-restraints excluded: chain C residue 624 SER Chi-restraints excluded: chain C residue 636 ILE Chi-restraints excluded: chain C residue 642 ILE Chi-restraints excluded: chain C residue 645 LEU Chi-restraints excluded: chain C residue 646 VAL Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 666 ASN 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 706 VAL Chi-restraints excluded: chain C residue 708 THR Chi-restraints excluded: chain C residue 710 THR Chi-restraints excluded: chain C residue 711 ASN Chi-restraints excluded: chain C residue 714 SER Chi-restraints excluded: chain C residue 722 PHE Chi-restraints excluded: chain C residue 734 ARG Chi-restraints excluded: chain C residue 737 THR Chi-restraints excluded: chain C residue 739 VAL Chi-restraints excluded: chain C residue 741 ARG Chi-restraints excluded: chain C residue 742 ASN Chi-restraints excluded: chain C residue 744 ASP 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 780 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 798 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 365 LYS 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 400 SER Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 408 ASN 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 470 THR Chi-restraints excluded: chain D residue 476 ILE Chi-restraints excluded: chain D residue 484 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 499 LYS Chi-restraints excluded: chain D residue 505 THR 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 553 SER Chi-restraints excluded: chain D residue 561 PHE Chi-restraints excluded: chain D residue 563 SER 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 606 SER Chi-restraints excluded: chain D residue 607 LYS Chi-restraints excluded: chain D residue 612 ASN 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 628 ASN Chi-restraints excluded: chain D residue 636 ILE Chi-restraints excluded: chain D residue 642 ILE 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 714 SER Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 732 ASN Chi-restraints excluded: chain D residue 739 VAL Chi-restraints excluded: chain D residue 740 VAL Chi-restraints excluded: chain D residue 741 ARG 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 D residue 809 THR 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 358 ASN 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 407 GLU 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 438 GLU Chi-restraints excluded: chain E residue 445 THR 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 504 SER 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 525 SER 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 548 GLU 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 606 SER Chi-restraints excluded: chain E residue 607 LYS Chi-restraints excluded: chain E residue 618 ASN Chi-restraints excluded: chain E residue 620 VAL Chi-restraints excluded: chain E residue 622 ASP Chi-restraints excluded: chain E residue 624 SER Chi-restraints excluded: chain E residue 626 PHE Chi-restraints excluded: chain E residue 628 ASN Chi-restraints excluded: chain E residue 636 ILE Chi-restraints excluded: chain E residue 639 GLN Chi-restraints excluded: chain E residue 642 ILE 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 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 706 VAL Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 710 THR Chi-restraints excluded: chain E residue 711 ASN Chi-restraints excluded: chain E residue 714 SER Chi-restraints excluded: chain E residue 719 GLU Chi-restraints excluded: chain E residue 722 PHE Chi-restraints excluded: chain E residue 723 LYS 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 736 ASP 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 759 VAL 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 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 360 ASP 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 400 SER Chi-restraints excluded: chain F residue 404 LEU 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 418 PRO Chi-restraints excluded: chain F residue 423 ASN Chi-restraints excluded: chain F residue 438 GLU Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 451 THR Chi-restraints excluded: chain F residue 456 ILE Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 465 LYS Chi-restraints excluded: chain F residue 466 VAL Chi-restraints excluded: chain F residue 467 ASP Chi-restraints excluded: chain F residue 483 PHE Chi-restraints excluded: chain F residue 484 ASN 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 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 542 ILE Chi-restraints excluded: chain F residue 544 THR Chi-restraints excluded: chain F residue 545 VAL Chi-restraints excluded: chain F residue 547 LEU 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 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 606 SER Chi-restraints excluded: chain F residue 607 LYS Chi-restraints excluded: chain F residue 612 ASN 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 642 ILE Chi-restraints excluded: chain F residue 645 LEU Chi-restraints excluded: chain F residue 646 VAL Chi-restraints excluded: chain F residue 653 THR Chi-restraints excluded: chain F residue 666 ASN 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 706 VAL Chi-restraints excluded: chain F residue 708 THR Chi-restraints excluded: chain F residue 710 THR Chi-restraints excluded: chain F residue 711 ASN 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 731 ASN 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 742 ASN Chi-restraints excluded: chain F residue 744 ASP 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 780 LYS Chi-restraints excluded: chain F residue 783 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 798 THR Chi-restraints excluded: chain F residue 799 GLU Chi-restraints excluded: chain F residue 803 ASN Chi-restraints excluded: chain F residue 805 THR Chi-restraints excluded: chain F residue 806 ASN Chi-restraints excluded: chain F residue 809 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 385 HIS ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 513 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 587 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 755 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 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 472 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 810 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 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 617 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 637 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN ** 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 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 511 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 513 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 587 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 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 755 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 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 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 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 755 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 810 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 398 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 484 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 498 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 587 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 617 GLN ** 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 721 GLN ** 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 = 0.4055 r_free = 0.4055 target = 0.107990 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.096506 restraints weight = 148791.691| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3820 r_free = 0.3820 target = 0.096113 restraints weight = 114217.189| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3825 r_free = 0.3825 target = 0.096344 restraints weight = 99623.124| |-----------------------------------------------------------------------------| r_work (final): 0.3706 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6936 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 0.217 28434 Z= 1.904 Angle : 3.007 59.131 38796 Z= 1.478 Chirality : 0.135 0.841 4710 Planarity : 0.015 0.177 5214 Dihedral : 16.478 57.837 4338 Min Nonbonded Distance : 1.723 Molprobity Statistics. All-atom Clashscore : 103.98 Ramachandran Plot: Outliers : 1.38 % Allowed : 37.52 % Favored : 61.10 % Rotamer: Outliers : 28.40 % Allowed : 30.31 % Favored : 41.28 % Cbeta Deviations : 0.21 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 28.33 % Twisted General : 8.53 % 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: -7.15 (0.10), residues: 2820 helix: -4.94 (0.14), residues: 138 sheet: -4.28 (0.17), residues: 684 loop : -5.34 (0.08), residues: 1998 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.066 0.014 TRP E 603 HIS 0.020 0.006 HIS F 531 PHE 0.078 0.012 PHE C 610 TYR 0.080 0.010 TYR D 579 ARG 0.017 0.003 ARG B 583 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12582.62 seconds wall clock time: 227 minutes 20.25 seconds (13640.25 seconds total)