Starting phenix.real_space_refine on Sun Mar 17 23:41:38 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8u0v_41788/03_2024/8u0v_41788_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8u0v_41788/03_2024/8u0v_41788.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.89 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8u0v_41788/03_2024/8u0v_41788.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8u0v_41788/03_2024/8u0v_41788.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8u0v_41788/03_2024/8u0v_41788_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8u0v_41788/03_2024/8u0v_41788_updated.pdb" } resolution = 3.89 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= -0.001 sd= 0.022 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: 6 Type Number sf(0) Gaussians P 30 5.49 5 S 202 5.16 5 C 28015 2.51 5 N 7437 2.21 5 O 8513 1.98 5 H 37662 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 515": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 548": "OD1" <-> "OD2" Residue "A ASP 590": "OD1" <-> "OD2" Residue "A ASP 627": "OD1" <-> "OD2" Residue "A GLU 636": "OE1" <-> "OE2" Residue "A GLU 646": "OE1" <-> "OE2" Residue "A PHE 799": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 884": "OD1" <-> "OD2" Residue "A TYR 946": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 947": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 247": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 401": "OE1" <-> "OE2" Residue "C GLU 528": "OE1" <-> "OE2" Residue "C ASP 590": "OD1" <-> "OD2" Residue "C ASP 797": "OD1" <-> "OD2" Residue "C ASP 844": "OD1" <-> "OD2" Residue "E TYR 247": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E GLU 375": "OE1" <-> "OE2" Residue "E PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E ASP 604": "OD1" <-> "OD2" Residue "E GLU 613": "OE1" <-> "OE2" Residue "E ASP 632": "OD1" <-> "OD2" Residue "E PHE 648": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 654": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 671": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 783": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E GLU 798": "OE1" <-> "OE2" Residue "E GLU 893": "OE1" <-> "OE2" Residue "F PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 92": "OD1" <-> "OD2" Residue "F ASP 236": "OD1" <-> "OD2" Residue "F PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 341": "OE1" <-> "OE2" Residue "F ASP 581": "OD1" <-> "OD2" Residue "F GLU 621": "OE1" <-> "OE2" Residue "F ASP 651": "OD1" <-> "OD2" Residue "F ASP 669": "OD1" <-> "OD2" Residue "F PHE 717": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 830": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F ASP 869": "OD1" <-> "OD2" Residue "B TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 250": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 341": "OE1" <-> "OE2" Residue "B ASP 376": "OD1" <-> "OD2" Residue "B TYR 381": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 508": "OD1" <-> "OD2" Residue "B ASP 669": "OD1" <-> "OD2" Residue "B GLU 675": "OE1" <-> "OE2" Residue "B PHE 793": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 831": "OD1" <-> "OD2" Residue "B TYR 944": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 983": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D GLU 119": "OE1" <-> "OE2" Residue "D ASP 189": "OD1" <-> "OD2" Residue "D PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D GLU 377": "OE1" <-> "OE2" Residue "D TYR 445": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D GLU 462": "OE1" <-> "OE2" Residue "D PHE 546": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 551": "OD1" <-> "OD2" Residue "D ASP 640": "OD1" <-> "OD2" Residue "D ASP 651": "OD1" <-> "OD2" Residue "D PHE 717": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D GLU 832": "OE1" <-> "OE2" Residue "D ASP 949": "OD1" <-> "OD2" Residue "D ASP 984": "OD1" <-> "OD2" Residue "D PHE 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 81859 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 13064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 821, 13064 Classifications: {'peptide': 821} Link IDs: {'PCIS': 2, 'PTRANS': 27, 'TRANS': 791} Chain: "C" Number of atoms: 12713 Number of conformers: 1 Conformer: "" Number of residues, atoms: 821, 12713 Classifications: {'peptide': 821} Link IDs: {'PTRANS': 29, 'TRANS': 791} Chain: "E" Number of atoms: 12713 Number of conformers: 1 Conformer: "" Number of residues, atoms: 821, 12713 Classifications: {'peptide': 821} Link IDs: {'PTRANS': 29, 'TRANS': 791} Chain: "F" Number of atoms: 10551 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 1030, 10545 Classifications: {'peptide': 1030} Modifications used: {'COO': 1} Link IDs: {'PCIS': 5, 'PTRANS': 46, 'TRANS': 978} Conformer: "B" Number of residues, atoms: 1030, 10545 Classifications: {'peptide': 1030} Modifications used: {'COO': 1} Link IDs: {'PCIS': 5, 'PTRANS': 46, 'TRANS': 978} bond proxies already assigned to first conformer: 10706 Chain: "B" Number of atoms: 16254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1030, 16254 Classifications: {'peptide': 1030} Modifications used: {'COO': 1} Link IDs: {'PCIS': 4, 'PTRANS': 47, 'TRANS': 978} Chain: "D" Number of atoms: 16254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1030, 16254 Classifications: {'peptide': 1030} Modifications used: {'COO': 1} Link IDs: {'PCIS': 4, 'PTRANS': 47, 'TRANS': 978} Chain: "A" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'ATP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'ATP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'ATP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'ATP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N ACYS F 16 " occ=0.53 ... (10 atoms not shown) pdb=" SG BCYS F 16 " occ=0.47 Time building chain proxies: 30.12, per 1000 atoms: 0.37 Number of scatterers: 81859 At special positions: 0 Unit cell: (189.75, 147.2, 186.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 202 16.00 P 30 15.00 O 8513 8.00 N 7437 7.00 C 28015 6.00 H 37662 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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 Atom "HETATM81577 O5' ATP A1101 .*. O " rejected from bonding due to valence issues. Atom "HETATM81791 O3B ATP B1102 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 54.66 Conformation dependent library (CDL) restraints added in 8.4 seconds 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10532 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 213 helices and 43 sheets defined 37.8% alpha, 10.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 11.08 Creating SS restraints... Processing helix chain 'A' and resid 294 through 300 Processing helix chain 'A' and resid 346 through 348 No H-bonds generated for 'chain 'A' and resid 346 through 348' Processing helix chain 'A' and resid 400 through 410 Processing helix chain 'A' and resid 434 through 447 removed outlier: 4.067A pdb=" N GLU A 442 " --> pdb=" O SER A 438 " (cutoff:3.500A) Processing helix chain 'A' and resid 467 through 482 Processing helix chain 'A' and resid 491 through 497 removed outlier: 3.639A pdb=" N THR A 497 " --> pdb=" O THR A 493 " (cutoff:3.500A) Processing helix chain 'A' and resid 500 through 516 Processing helix chain 'A' and resid 527 through 531 Processing helix chain 'A' and resid 549 through 567 Processing helix chain 'A' and resid 587 through 590 No H-bonds generated for 'chain 'A' and resid 587 through 590' Processing helix chain 'A' and resid 605 through 618 removed outlier: 3.952A pdb=" N LYS A 610 " --> pdb=" O HIS A 606 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N SER A 617 " --> pdb=" O GLU A 613 " (cutoff:3.500A) Processing helix chain 'A' and resid 630 through 636 Processing helix chain 'A' and resid 642 through 658 Processing helix chain 'A' and resid 668 through 677 Processing helix chain 'A' and resid 703 through 712 Processing helix chain 'A' and resid 714 through 725 Proline residue: A 721 - end of helix removed outlier: 4.033A pdb=" N ASN A 725 " --> pdb=" O PRO A 721 " (cutoff:3.500A) Processing helix chain 'A' and resid 744 through 755 removed outlier: 3.865A pdb=" N ALA A 748 " --> pdb=" O LYS A 744 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N SER A 749 " --> pdb=" O THR A 745 " (cutoff:3.500A) Processing helix chain 'A' and resid 764 through 766 No H-bonds generated for 'chain 'A' and resid 764 through 766' Processing helix chain 'A' and resid 774 through 789 removed outlier: 3.753A pdb=" N VAL A 789 " --> pdb=" O ARG A 785 " (cutoff:3.500A) Processing helix chain 'A' and resid 799 through 801 No H-bonds generated for 'chain 'A' and resid 799 through 801' Processing helix chain 'A' and resid 813 through 826 removed outlier: 3.838A pdb=" N GLN A 824 " --> pdb=" O GLN A 820 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N MET A 825 " --> pdb=" O LEU A 821 " (cutoff:3.500A) Processing helix chain 'A' and resid 843 through 845 No H-bonds generated for 'chain 'A' and resid 843 through 845' Processing helix chain 'A' and resid 848 through 851 Processing helix chain 'A' and resid 867 through 878 Processing helix chain 'A' and resid 898 through 905 removed outlier: 3.760A pdb=" N ALA A 902 " --> pdb=" O LEU A 898 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU A 903 " --> pdb=" O LYS A 899 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS A 904 " --> pdb=" O LEU A 900 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N THR A 905 " --> pdb=" O ILE A 901 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 898 through 905' Processing helix chain 'A' and resid 910 through 931 Processing helix chain 'A' and resid 955 through 966 Processing helix chain 'A' and resid 990 through 999 Processing helix chain 'A' and resid 1006 through 1023 Processing helix chain 'C' and resid 294 through 299 Processing helix chain 'C' and resid 344 through 350 removed outlier: 4.009A pdb=" N SER C 348 " --> pdb=" O GLY C 344 " (cutoff:3.500A) Processing helix chain 'C' and resid 400 through 409 Processing helix chain 'C' and resid 437 through 448 removed outlier: 3.601A pdb=" N GLU C 442 " --> pdb=" O SER C 438 " (cutoff:3.500A) Processing helix chain 'C' and resid 467 through 482 removed outlier: 4.943A pdb=" N LYS C 472 " --> pdb=" O THR C 468 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU C 477 " --> pdb=" O GLU C 473 " (cutoff:3.500A) Processing helix chain 'C' and resid 491 through 494 removed outlier: 3.768A pdb=" N LEU C 494 " --> pdb=" O CYS C 491 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 491 through 494' Processing helix chain 'C' and resid 500 through 517 Processing helix chain 'C' and resid 527 through 529 No H-bonds generated for 'chain 'C' and resid 527 through 529' Processing helix chain 'C' and resid 544 through 547 Processing helix chain 'C' and resid 552 through 565 Processing helix chain 'C' and resid 587 through 590 No H-bonds generated for 'chain 'C' and resid 587 through 590' Processing helix chain 'C' and resid 605 through 619 removed outlier: 4.189A pdb=" N ALA C 609 " --> pdb=" O LYS C 605 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N LYS C 610 " --> pdb=" O HIS C 606 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLU C 613 " --> pdb=" O ALA C 609 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N TYR C 614 " --> pdb=" O LYS C 610 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN C 619 " --> pdb=" O PHE C 615 " (cutoff:3.500A) Processing helix chain 'C' and resid 630 through 637 Processing helix chain 'C' and resid 642 through 658 Processing helix chain 'C' and resid 668 through 677 Processing helix chain 'C' and resid 681 through 683 No H-bonds generated for 'chain 'C' and resid 681 through 683' Processing helix chain 'C' and resid 696 through 698 No H-bonds generated for 'chain 'C' and resid 696 through 698' Processing helix chain 'C' and resid 703 through 723 removed outlier: 3.743A pdb=" N THR C 712 " --> pdb=" O VAL C 708 " (cutoff:3.500A) Proline residue: C 716 - end of helix Proline residue: C 721 - end of helix Processing helix chain 'C' and resid 744 through 755 removed outlier: 4.239A pdb=" N ALA C 752 " --> pdb=" O ALA C 748 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N GLN C 753 " --> pdb=" O SER C 749 " (cutoff:3.500A) Processing helix chain 'C' and resid 764 through 767 No H-bonds generated for 'chain 'C' and resid 764 through 767' Processing helix chain 'C' and resid 775 through 788 Processing helix chain 'C' and resid 799 through 802 No H-bonds generated for 'chain 'C' and resid 799 through 802' Processing helix chain 'C' and resid 813 through 825 removed outlier: 3.758A pdb=" N MET C 825 " --> pdb=" O LEU C 821 " (cutoff:3.500A) Processing helix chain 'C' and resid 843 through 845 No H-bonds generated for 'chain 'C' and resid 843 through 845' Processing helix chain 'C' and resid 848 through 850 No H-bonds generated for 'chain 'C' and resid 848 through 850' Processing helix chain 'C' and resid 867 through 879 Processing helix chain 'C' and resid 899 through 904 Processing helix chain 'C' and resid 910 through 930 removed outlier: 4.521A pdb=" N SER C 930 " --> pdb=" O HIS C 926 " (cutoff:3.500A) Processing helix chain 'C' and resid 955 through 969 removed outlier: 3.634A pdb=" N LEU C 960 " --> pdb=" O GLU C 956 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLN C 968 " --> pdb=" O THR C 964 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ASP C 969 " --> pdb=" O LEU C 965 " (cutoff:3.500A) Processing helix chain 'C' and resid 990 through 999 Processing helix chain 'C' and resid 1006 through 1024 Processing helix chain 'E' and resid 294 through 299 Processing helix chain 'E' and resid 344 through 351 Processing helix chain 'E' and resid 388 through 390 No H-bonds generated for 'chain 'E' and resid 388 through 390' Processing helix chain 'E' and resid 400 through 410 Processing helix chain 'E' and resid 435 through 448 removed outlier: 4.847A pdb=" N LYS E 441 " --> pdb=" O SER E 438 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N VAL E 444 " --> pdb=" O LYS E 441 " (cutoff:3.500A) Processing helix chain 'E' and resid 467 through 481 removed outlier: 3.851A pdb=" N ILE E 475 " --> pdb=" O LYS E 472 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL E 478 " --> pdb=" O ILE E 475 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ASP E 481 " --> pdb=" O VAL E 478 " (cutoff:3.500A) Processing helix chain 'E' and resid 492 through 494 No H-bonds generated for 'chain 'E' and resid 492 through 494' Processing helix chain 'E' and resid 500 through 517 Processing helix chain 'E' and resid 551 through 567 removed outlier: 3.507A pdb=" N ILE E 558 " --> pdb=" O ASN E 555 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N THR E 562 " --> pdb=" O ASN E 559 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASN E 566 " --> pdb=" O LYS E 563 " (cutoff:3.500A) Processing helix chain 'E' and resid 586 through 590 Processing helix chain 'E' and resid 605 through 618 Processing helix chain 'E' and resid 630 through 636 removed outlier: 3.649A pdb=" N LEU E 635 " --> pdb=" O SER E 631 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU E 636 " --> pdb=" O ASP E 632 " (cutoff:3.500A) Processing helix chain 'E' and resid 642 through 658 Processing helix chain 'E' and resid 668 through 677 Processing helix chain 'E' and resid 703 through 725 removed outlier: 4.508A pdb=" N VAL E 708 " --> pdb=" O ASN E 704 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LEU E 709 " --> pdb=" O ALA E 705 " (cutoff:3.500A) Proline residue: E 716 - end of helix Proline residue: E 721 - end of helix removed outlier: 4.195A pdb=" N ASN E 725 " --> pdb=" O PRO E 721 " (cutoff:3.500A) Processing helix chain 'E' and resid 744 through 755 removed outlier: 3.906A pdb=" N ALA E 752 " --> pdb=" O ALA E 748 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N GLN E 753 " --> pdb=" O SER E 749 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N CYS E 755 " --> pdb=" O VAL E 751 " (cutoff:3.500A) Processing helix chain 'E' and resid 774 through 788 removed outlier: 3.555A pdb=" N ILE E 779 " --> pdb=" O SER E 775 " (cutoff:3.500A) Processing helix chain 'E' and resid 799 through 802 No H-bonds generated for 'chain 'E' and resid 799 through 802' Processing helix chain 'E' and resid 813 through 826 removed outlier: 3.910A pdb=" N MET E 825 " --> pdb=" O LEU E 821 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ASP E 826 " --> pdb=" O LEU E 822 " (cutoff:3.500A) Processing helix chain 'E' and resid 867 through 879 Processing helix chain 'E' and resid 899 through 902 No H-bonds generated for 'chain 'E' and resid 899 through 902' Processing helix chain 'E' and resid 910 through 930 removed outlier: 4.294A pdb=" N SER E 930 " --> pdb=" O HIS E 926 " (cutoff:3.500A) Processing helix chain 'E' and resid 959 through 962 No H-bonds generated for 'chain 'E' and resid 959 through 962' Processing helix chain 'E' and resid 965 through 967 No H-bonds generated for 'chain 'E' and resid 965 through 967' Processing helix chain 'E' and resid 990 through 999 Processing helix chain 'E' and resid 1006 through 1022 removed outlier: 3.857A pdb=" N ASP E1022 " --> pdb=" O ARG E1018 " (cutoff:3.500A) Processing helix chain 'F' and resid 20 through 26 removed outlier: 4.130A pdb=" N GLU F 25 " --> pdb=" O ASP F 21 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N TYR F 26 " --> pdb=" O ILE F 22 " (cutoff:3.500A) Processing helix chain 'F' and resid 107 through 115 removed outlier: 4.714A pdb=" N ASP F 115 " --> pdb=" O SER F 111 " (cutoff:3.500A) Processing helix chain 'F' and resid 119 through 130 Processing helix chain 'F' and resid 179 through 182 No H-bonds generated for 'chain 'F' and resid 179 through 182' Processing helix chain 'F' and resid 216 through 218 No H-bonds generated for 'chain 'F' and resid 216 through 218' Processing helix chain 'F' and resid 237 through 243 Processing helix chain 'F' and resid 282 through 288 removed outlier: 4.023A pdb=" N SER F 287 " --> pdb=" O LYS F 283 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 305 No H-bonds generated for 'chain 'F' and resid 303 through 305' Processing helix chain 'F' and resid 321 through 323 No H-bonds generated for 'chain 'F' and resid 321 through 323' Processing helix chain 'F' and resid 328 through 341 Processing helix chain 'F' and resid 358 through 360 No H-bonds generated for 'chain 'F' and resid 358 through 360' Processing helix chain 'F' and resid 373 through 379 Processing helix chain 'F' and resid 429 through 431 No H-bonds generated for 'chain 'F' and resid 429 through 431' Processing helix chain 'F' and resid 434 through 438 Processing helix chain 'F' and resid 448 through 450 No H-bonds generated for 'chain 'F' and resid 448 through 450' Processing helix chain 'F' and resid 452 through 469 removed outlier: 3.805A pdb=" N ILE F 460 " --> pdb=" O GLN F 456 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU F 461 " --> pdb=" O LEU F 457 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLU F 462 " --> pdb=" O VAL F 458 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N THR F 463 " --> pdb=" O ASN F 459 " (cutoff:3.500A) Processing helix chain 'F' and resid 489 through 499 Processing helix chain 'F' and resid 521 through 539 removed outlier: 4.575A pdb=" N VAL F 536 " --> pdb=" O LYS F 532 " (cutoff:3.500A) Proline residue: F 538 - end of helix Processing helix chain 'F' and resid 550 through 552 No H-bonds generated for 'chain 'F' and resid 550 through 552' Processing helix chain 'F' and resid 563 through 586 Processing helix chain 'F' and resid 604 through 609 Processing helix chain 'F' and resid 621 through 632 Processing helix chain 'F' and resid 634 through 637 No H-bonds generated for 'chain 'F' and resid 634 through 637' Processing helix chain 'F' and resid 655 through 662 Processing helix chain 'F' and resid 667 through 692 Processing helix chain 'F' and resid 703 through 720 Processing helix chain 'F' and resid 731 through 733 No H-bonds generated for 'chain 'F' and resid 731 through 733' Processing helix chain 'F' and resid 738 through 753 removed outlier: 5.570A pdb=" N GLY F 742 " --> pdb=" O PHE F 739 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N ASP F 749 " --> pdb=" O ASP F 746 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N MET F 750 " --> pdb=" O THR F 747 " (cutoff:3.500A) Proline residue: F 751 - end of helix Processing helix chain 'F' and resid 755 through 758 No H-bonds generated for 'chain 'F' and resid 755 through 758' Processing helix chain 'F' and resid 778 through 789 Processing helix chain 'F' and resid 798 through 801 No H-bonds generated for 'chain 'F' and resid 798 through 801' Processing helix chain 'F' and resid 810 through 822 Processing helix chain 'F' and resid 833 through 835 No H-bonds generated for 'chain 'F' and resid 833 through 835' Processing helix chain 'F' and resid 849 through 864 removed outlier: 3.582A pdb=" N ILE F 853 " --> pdb=" O VAL F 849 " (cutoff:3.500A) Processing helix chain 'F' and resid 880 through 882 No H-bonds generated for 'chain 'F' and resid 880 through 882' Processing helix chain 'F' and resid 885 through 887 No H-bonds generated for 'chain 'F' and resid 885 through 887' Processing helix chain 'F' and resid 905 through 915 Processing helix chain 'F' and resid 927 through 933 Processing helix chain 'F' and resid 940 through 973 Processing helix chain 'F' and resid 979 through 984 Processing helix chain 'F' and resid 998 through 1007 Processing helix chain 'F' and resid 1014 through 1029 Processing helix chain 'B' and resid 20 through 24 Processing helix chain 'B' and resid 70 through 73 Processing helix chain 'B' and resid 107 through 114 removed outlier: 3.651A pdb=" N LYS B 112 " --> pdb=" O GLN B 108 " (cutoff:3.500A) Processing helix chain 'B' and resid 120 through 129 Processing helix chain 'B' and resid 179 through 182 Processing helix chain 'B' and resid 216 through 218 No H-bonds generated for 'chain 'B' and resid 216 through 218' Processing helix chain 'B' and resid 229 through 231 No H-bonds generated for 'chain 'B' and resid 229 through 231' Processing helix chain 'B' and resid 237 through 242 Processing helix chain 'B' and resid 282 through 288 removed outlier: 4.259A pdb=" N SER B 287 " --> pdb=" O LYS B 283 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE B 288 " --> pdb=" O ILE B 284 " (cutoff:3.500A) Processing helix chain 'B' and resid 328 through 341 Processing helix chain 'B' and resid 358 through 360 No H-bonds generated for 'chain 'B' and resid 358 through 360' Processing helix chain 'B' and resid 375 through 381 Processing helix chain 'B' and resid 434 through 438 removed outlier: 3.628A pdb=" N TYR B 438 " --> pdb=" O LEU B 434 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 434 through 438' Processing helix chain 'B' and resid 448 through 450 No H-bonds generated for 'chain 'B' and resid 448 through 450' Processing helix chain 'B' and resid 452 through 469 removed outlier: 3.709A pdb=" N THR B 463 " --> pdb=" O ASN B 459 " (cutoff:3.500A) Processing helix chain 'B' and resid 489 through 499 Processing helix chain 'B' and resid 521 through 539 Proline residue: B 538 - end of helix Processing helix chain 'B' and resid 550 through 552 No H-bonds generated for 'chain 'B' and resid 550 through 552' Processing helix chain 'B' and resid 563 through 586 Processing helix chain 'B' and resid 599 through 601 No H-bonds generated for 'chain 'B' and resid 599 through 601' Processing helix chain 'B' and resid 604 through 609 Processing helix chain 'B' and resid 621 through 631 Processing helix chain 'B' and resid 634 through 637 No H-bonds generated for 'chain 'B' and resid 634 through 637' Processing helix chain 'B' and resid 655 through 660 Processing helix chain 'B' and resid 667 through 692 removed outlier: 3.757A pdb=" N LYS B 690 " --> pdb=" O TYR B 686 " (cutoff:3.500A) Processing helix chain 'B' and resid 703 through 721 Processing helix chain 'B' and resid 731 through 733 No H-bonds generated for 'chain 'B' and resid 731 through 733' Processing helix chain 'B' and resid 738 through 753 removed outlier: 3.926A pdb=" N GLY B 742 " --> pdb=" O ASP B 738 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLU B 743 " --> pdb=" O PHE B 739 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N MET B 750 " --> pdb=" O ASP B 746 " (cutoff:3.500A) Proline residue: B 751 - end of helix Processing helix chain 'B' and resid 755 through 758 No H-bonds generated for 'chain 'B' and resid 755 through 758' Processing helix chain 'B' and resid 778 through 788 Processing helix chain 'B' and resid 799 through 801 No H-bonds generated for 'chain 'B' and resid 799 through 801' Processing helix chain 'B' and resid 808 through 822 Processing helix chain 'B' and resid 833 through 836 Processing helix chain 'B' and resid 849 through 867 removed outlier: 3.869A pdb=" N THR B 866 " --> pdb=" O ASP B 862 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASP B 867 " --> pdb=" O GLY B 863 " (cutoff:3.500A) Processing helix chain 'B' and resid 885 through 888 No H-bonds generated for 'chain 'B' and resid 885 through 888' Processing helix chain 'B' and resid 905 through 915 Processing helix chain 'B' and resid 927 through 933 Processing helix chain 'B' and resid 940 through 972 removed outlier: 3.578A pdb=" N GLU B 971 " --> pdb=" O SER B 967 " (cutoff:3.500A) Processing helix chain 'B' and resid 979 through 984 Processing helix chain 'B' and resid 989 through 992 No H-bonds generated for 'chain 'B' and resid 989 through 992' Processing helix chain 'B' and resid 998 through 1007 Processing helix chain 'B' and resid 1014 through 1028 Processing helix chain 'D' and resid 20 through 25 Processing helix chain 'D' and resid 107 through 112 Processing helix chain 'D' and resid 119 through 130 removed outlier: 3.518A pdb=" N ILE D 123 " --> pdb=" O GLU D 119 " (cutoff:3.500A) Processing helix chain 'D' and resid 179 through 182 No H-bonds generated for 'chain 'D' and resid 179 through 182' Processing helix chain 'D' and resid 216 through 218 No H-bonds generated for 'chain 'D' and resid 216 through 218' Processing helix chain 'D' and resid 237 through 243 Processing helix chain 'D' and resid 282 through 287 removed outlier: 3.839A pdb=" N SER D 287 " --> pdb=" O LYS D 283 " (cutoff:3.500A) Processing helix chain 'D' and resid 303 through 305 No H-bonds generated for 'chain 'D' and resid 303 through 305' Processing helix chain 'D' and resid 320 through 323 No H-bonds generated for 'chain 'D' and resid 320 through 323' Processing helix chain 'D' and resid 328 through 340 Processing helix chain 'D' and resid 358 through 360 No H-bonds generated for 'chain 'D' and resid 358 through 360' Processing helix chain 'D' and resid 375 through 381 Processing helix chain 'D' and resid 429 through 431 No H-bonds generated for 'chain 'D' and resid 429 through 431' Processing helix chain 'D' and resid 434 through 437 No H-bonds generated for 'chain 'D' and resid 434 through 437' Processing helix chain 'D' and resid 448 through 450 No H-bonds generated for 'chain 'D' and resid 448 through 450' Processing helix chain 'D' and resid 452 through 469 Processing helix chain 'D' and resid 489 through 499 Processing helix chain 'D' and resid 521 through 539 removed outlier: 3.944A pdb=" N VAL D 536 " --> pdb=" O LYS D 532 " (cutoff:3.500A) Proline residue: D 538 - end of helix Processing helix chain 'D' and resid 550 through 552 No H-bonds generated for 'chain 'D' and resid 550 through 552' Processing helix chain 'D' and resid 563 through 586 Processing helix chain 'D' and resid 604 through 609 Processing helix chain 'D' and resid 621 through 631 Processing helix chain 'D' and resid 634 through 637 No H-bonds generated for 'chain 'D' and resid 634 through 637' Processing helix chain 'D' and resid 655 through 662 Processing helix chain 'D' and resid 667 through 692 Processing helix chain 'D' and resid 703 through 721 Processing helix chain 'D' and resid 731 through 733 No H-bonds generated for 'chain 'D' and resid 731 through 733' Processing helix chain 'D' and resid 741 through 753 removed outlier: 3.933A pdb=" N MET D 750 " --> pdb=" O ASP D 746 " (cutoff:3.500A) Proline residue: D 751 - end of helix Processing helix chain 'D' and resid 755 through 758 No H-bonds generated for 'chain 'D' and resid 755 through 758' Processing helix chain 'D' and resid 778 through 789 Processing helix chain 'D' and resid 798 through 801 No H-bonds generated for 'chain 'D' and resid 798 through 801' Processing helix chain 'D' and resid 808 through 822 Processing helix chain 'D' and resid 833 through 835 No H-bonds generated for 'chain 'D' and resid 833 through 835' Processing helix chain 'D' and resid 850 through 862 Processing helix chain 'D' and resid 864 through 867 No H-bonds generated for 'chain 'D' and resid 864 through 867' Processing helix chain 'D' and resid 880 through 882 No H-bonds generated for 'chain 'D' and resid 880 through 882' Processing helix chain 'D' and resid 885 through 887 No H-bonds generated for 'chain 'D' and resid 885 through 887' Processing helix chain 'D' and resid 905 through 915 Processing helix chain 'D' and resid 927 through 933 Processing helix chain 'D' and resid 940 through 971 Processing helix chain 'D' and resid 979 through 982 No H-bonds generated for 'chain 'D' and resid 979 through 982' Processing helix chain 'D' and resid 998 through 1007 Processing helix chain 'D' and resid 1014 through 1029 Processing sheet with id= A, first strand: chain 'A' and resid 214 through 217 Processing sheet with id= B, first strand: chain 'A' and resid 367 through 369 Processing sheet with id= C, first strand: chain 'A' and resid 354 through 357 Processing sheet with id= D, first strand: chain 'A' and resid 485 through 488 Processing sheet with id= E, first strand: chain 'A' and resid 859 through 862 removed outlier: 6.575A pdb=" N LEU A 735 " --> pdb=" O VAL A 860 " (cutoff:3.500A) removed outlier: 7.920A pdb=" N CYS A 862 " --> pdb=" O LEU A 735 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N TYR A 737 " --> pdb=" O CYS A 862 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE A 734 " --> pdb=" O ILE A 836 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA A 838 " --> pdb=" O ILE A 734 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ASN A 758 " --> pdb=" O ILE A 793 " (cutoff:3.500A) removed outlier: 7.944A pdb=" N PHE A 795 " --> pdb=" O ASN A 758 " (cutoff:3.500A) removed outlier: 6.994A pdb=" N ILE A 760 " --> pdb=" O PHE A 795 " (cutoff:3.500A) removed outlier: 7.745A pdb=" N ASP A 797 " --> pdb=" O ILE A 760 " (cutoff:3.500A) removed outlier: 7.277A pdb=" N VAL A 762 " --> pdb=" O ASP A 797 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'C' and resid 213 through 217 Processing sheet with id= G, first strand: chain 'C' and resid 329 through 334 removed outlier: 3.584A pdb=" N THR C 329 " --> pdb=" O LYS C 372 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'C' and resid 456 through 460 removed outlier: 7.040A pdb=" N VAL C 574 " --> pdb=" O ILE C 457 " (cutoff:3.500A) removed outlier: 8.114A pdb=" N LEU C 459 " --> pdb=" O VAL C 574 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N PHE C 576 " --> pdb=" O LEU C 459 " (cutoff:3.500A) removed outlier: 8.080A pdb=" N LEU C 575 " --> pdb=" O SER C 520 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ILE C 522 " --> pdb=" O LEU C 575 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N SER C 577 " --> pdb=" O ILE C 522 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N LEU C 524 " --> pdb=" O SER C 577 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N PHE C 485 " --> pdb=" O LEU C 521 " (cutoff:3.500A) removed outlier: 7.548A pdb=" N VAL C 523 " --> pdb=" O PHE C 485 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N LYS C 487 " --> pdb=" O VAL C 523 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ASP C 525 " --> pdb=" O LYS C 487 " (cutoff:3.500A) No H-bonds generated for sheet with id= H Processing sheet with id= I, first strand: chain 'C' and resid 858 through 862 removed outlier: 4.085A pdb=" N ALA C 838 " --> pdb=" O ILE C 734 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N ASN C 758 " --> pdb=" O ILE C 793 " (cutoff:3.500A) removed outlier: 7.323A pdb=" N PHE C 795 " --> pdb=" O ASN C 758 " (cutoff:3.500A) removed outlier: 7.110A pdb=" N ILE C 760 " --> pdb=" O PHE C 795 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'E' and resid 213 through 217 Processing sheet with id= K, first strand: chain 'E' and resid 233 through 235 Processing sheet with id= L, first strand: chain 'E' and resid 391 through 395 removed outlier: 6.358A pdb=" N ALA E 328 " --> pdb=" O GLN E 392 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N LYS E 394 " --> pdb=" O ALA E 328 " (cutoff:3.500A) removed outlier: 7.335A pdb=" N VAL E 330 " --> pdb=" O LYS E 394 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE E 368 " --> pdb=" O LYS E 333 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'E' and resid 597 through 600 removed outlier: 8.797A pdb=" N TRP E 598 " --> pdb=" O ALA E 456 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N ILE E 458 " --> pdb=" O TRP E 598 " (cutoff:3.500A) removed outlier: 7.877A pdb=" N LEU E 600 " --> pdb=" O ILE E 458 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N ASP E 460 " --> pdb=" O LEU E 600 " (cutoff:3.500A) removed outlier: 9.245A pdb=" N ILE E 457 " --> pdb=" O ILE E 572 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N VAL E 574 " --> pdb=" O ILE E 457 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N LEU E 459 " --> pdb=" O VAL E 574 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N PHE E 576 " --> pdb=" O LEU E 459 " (cutoff:3.500A) removed outlier: 8.687A pdb=" N GLY E 461 " --> pdb=" O PHE E 576 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLY E 578 " --> pdb=" O GLY E 461 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N SER E 520 " --> pdb=" O ARG E 573 " (cutoff:3.500A) removed outlier: 7.988A pdb=" N LEU E 575 " --> pdb=" O SER E 520 " (cutoff:3.500A) removed outlier: 7.181A pdb=" N ILE E 522 " --> pdb=" O LEU E 575 " (cutoff:3.500A) removed outlier: 8.181A pdb=" N SER E 577 " --> pdb=" O ILE E 522 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N LEU E 524 " --> pdb=" O SER E 577 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N PHE E 485 " --> pdb=" O LEU E 521 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N VAL E 523 " --> pdb=" O PHE E 485 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N LYS E 487 " --> pdb=" O VAL E 523 " (cutoff:3.500A) No H-bonds generated for sheet with id= M Processing sheet with id= N, first strand: chain 'E' and resid 735 through 738 removed outlier: 3.686A pdb=" N CYS E 862 " --> pdb=" O TYR E 737 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'E' and resid 758 through 762 removed outlier: 6.863A pdb=" N TYR E 835 " --> pdb=" O LEU E 794 " (cutoff:3.500A) removed outlier: 8.355A pdb=" N PHE E 796 " --> pdb=" O TYR E 835 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N LEU E 837 " --> pdb=" O PHE E 796 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'F' and resid 2 through 4 Processing sheet with id= Q, first strand: chain 'F' and resid 6 through 8 Processing sheet with id= R, first strand: chain 'F' and resid 16 through 18 Processing sheet with id= S, first strand: chain 'F' and resid 103 through 105 Processing sheet with id= T, first strand: chain 'F' and resid 138 through 140 Processing sheet with id= U, first strand: chain 'F' and resid 293 through 297 removed outlier: 7.434A pdb=" N ALA F 233 " --> pdb=" O LEU F 261 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS F 263 " --> pdb=" O ALA F 233 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N THR F 235 " --> pdb=" O LYS F 263 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N PHE F 265 " --> pdb=" O THR F 235 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'F' and resid 415 through 419 removed outlier: 4.238A pdb=" N ARG F 316 " --> pdb=" O THR F 419 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'F' and resid 344 through 347 Processing sheet with id= X, first strand: chain 'F' and resid 612 through 615 removed outlier: 6.221A pdb=" N PHE F 592 " --> pdb=" O VAL F 478 " (cutoff:3.500A) removed outlier: 7.771A pdb=" N LEU F 480 " --> pdb=" O PHE F 592 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLY F 594 " --> pdb=" O LEU F 480 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR F 591 " --> pdb=" O ALA F 543 " (cutoff:3.500A) removed outlier: 7.144A pdb=" N HIS F 503 " --> pdb=" O VAL F 544 " (cutoff:3.500A) removed outlier: 7.708A pdb=" N PHE F 546 " --> pdb=" O HIS F 503 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N LEU F 505 " --> pdb=" O PHE F 546 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N ALA F 548 " --> pdb=" O LEU F 505 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ILE F 507 " --> pdb=" O ALA F 548 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'F' and resid 767 through 770 removed outlier: 9.941A pdb=" N ILE F 768 " --> pdb=" O VAL F 871 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N VAL F 873 " --> pdb=" O ILE F 768 " (cutoff:3.500A) removed outlier: 8.860A pdb=" N PHE F 770 " --> pdb=" O VAL F 873 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N GLY F 875 " --> pdb=" O PHE F 770 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N CYS F 826 " --> pdb=" O PHE F 872 " (cutoff:3.500A) removed outlier: 8.300A pdb=" N ILE F 874 " --> pdb=" O CYS F 826 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N ILE F 828 " --> pdb=" O ILE F 874 " (cutoff:3.500A) removed outlier: 7.705A pdb=" N ALA F 876 " --> pdb=" O ILE F 828 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N PHE F 830 " --> pdb=" O ALA F 876 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ASN F 792 " --> pdb=" O VAL F 827 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N PHE F 829 " --> pdb=" O ASN F 792 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N PHE F 794 " --> pdb=" O PHE F 829 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N ASP F 831 " --> pdb=" O PHE F 794 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N VAL F 796 " --> pdb=" O ASP F 831 " (cutoff:3.500A) No H-bonds generated for sheet with id= Y Processing sheet with id= Z, first strand: chain 'F' and resid 309 through 313 removed outlier: 6.847A pdb=" N GLU F 396 " --> pdb=" O ASN F 310 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N VAL F 312 " --> pdb=" O SER F 394 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N SER F 394 " --> pdb=" O VAL F 312 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'B' and resid 2 through 4 removed outlier: 3.939A pdb=" N LEU B 34 " --> pdb=" O CYS B 55 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N CYS B 16 " --> pdb=" O VAL B 56 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N ASP B 58 " --> pdb=" O CYS B 16 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N ILE B 18 " --> pdb=" O ASP B 58 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'B' and resid 6 through 8 Processing sheet with id= AC, first strand: chain 'B' and resid 169 through 171 removed outlier: 6.540A pdb=" N LEU B 104 " --> pdb=" O ILE B 152 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N ILE B 152 " --> pdb=" O LEU B 104 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'B' and resid 138 through 140 Processing sheet with id= AE, first strand: chain 'B' and resid 202 through 206 removed outlier: 3.568A pdb=" N SER B 249 " --> pdb=" O LEU B 264 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'B' and resid 207 through 209 removed outlier: 6.253A pdb=" N ILE B 278 " --> pdb=" O GLU B 208 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'B' and resid 415 through 419 removed outlier: 6.410A pdb=" N GLU B 396 " --> pdb=" O ASN B 310 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N VAL B 312 " --> pdb=" O SER B 394 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N SER B 394 " --> pdb=" O VAL B 312 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'B' and resid 612 through 614 removed outlier: 9.756A pdb=" N VAL B 478 " --> pdb=" O THR B 590 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N PHE B 592 " --> pdb=" O VAL B 478 " (cutoff:3.500A) removed outlier: 8.642A pdb=" N LEU B 480 " --> pdb=" O PHE B 592 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N GLY B 594 " --> pdb=" O LEU B 480 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N ALA B 543 " --> pdb=" O THR B 591 " (cutoff:3.500A) removed outlier: 7.880A pdb=" N VAL B 593 " --> pdb=" O ALA B 543 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N ILE B 545 " --> pdb=" O VAL B 593 " (cutoff:3.500A) removed outlier: 7.844A pdb=" N SER B 595 " --> pdb=" O ILE B 545 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N LEU B 547 " --> pdb=" O SER B 595 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N HIS B 503 " --> pdb=" O VAL B 544 " (cutoff:3.500A) removed outlier: 7.774A pdb=" N PHE B 546 " --> pdb=" O HIS B 503 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N LEU B 505 " --> pdb=" O PHE B 546 " (cutoff:3.500A) removed outlier: 7.955A pdb=" N ALA B 548 " --> pdb=" O LEU B 505 " (cutoff:3.500A) removed outlier: 7.196A pdb=" N ILE B 507 " --> pdb=" O ALA B 548 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'B' and resid 895 through 898 removed outlier: 3.593A pdb=" N LYS B 895 " --> pdb=" O GLY B 767 " (cutoff:3.500A) removed outlier: 8.997A pdb=" N ILE B 768 " --> pdb=" O VAL B 871 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N VAL B 873 " --> pdb=" O ILE B 768 " (cutoff:3.500A) removed outlier: 7.899A pdb=" N PHE B 770 " --> pdb=" O VAL B 873 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N GLY B 875 " --> pdb=" O PHE B 770 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N CYS B 826 " --> pdb=" O PHE B 872 " (cutoff:3.500A) removed outlier: 7.985A pdb=" N ILE B 874 " --> pdb=" O CYS B 826 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N ILE B 828 " --> pdb=" O ILE B 874 " (cutoff:3.500A) removed outlier: 8.138A pdb=" N ALA B 876 " --> pdb=" O ILE B 828 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N PHE B 830 " --> pdb=" O ALA B 876 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ASN B 792 " --> pdb=" O VAL B 827 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N PHE B 829 " --> pdb=" O ASN B 792 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N PHE B 794 " --> pdb=" O PHE B 829 " (cutoff:3.500A) removed outlier: 8.472A pdb=" N ASP B 831 " --> pdb=" O PHE B 794 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'D' and resid 4 through 8 removed outlier: 3.548A pdb=" N THR D 6 " --> pdb=" O ILE D 66 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'D' and resid 16 through 18 Processing sheet with id= AL, first strand: chain 'D' and resid 138 through 140 Processing sheet with id= AM, first strand: chain 'D' and resid 202 through 206 removed outlier: 3.711A pdb=" N THR D 235 " --> pdb=" O PHE D 265 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'D' and resid 415 through 419 removed outlier: 4.061A pdb=" N ARG D 316 " --> pdb=" O THR D 419 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N SER D 315 " --> pdb=" O VAL D 392 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N VAL D 392 " --> pdb=" O SER D 315 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'D' and resid 344 through 346 Processing sheet with id= AP, first strand: chain 'D' and resid 612 through 615 removed outlier: 6.541A pdb=" N PHE D 592 " --> pdb=" O VAL D 478 " (cutoff:3.500A) removed outlier: 8.116A pdb=" N LEU D 480 " --> pdb=" O PHE D 592 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N GLY D 594 " --> pdb=" O LEU D 480 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N THR D 591 " --> pdb=" O ALA D 543 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N HIS D 503 " --> pdb=" O VAL D 544 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N PHE D 546 " --> pdb=" O HIS D 503 " (cutoff:3.500A) removed outlier: 6.033A pdb=" N LEU D 505 " --> pdb=" O PHE D 546 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'D' and resid 767 through 769 removed outlier: 9.059A pdb=" N ILE D 768 " --> pdb=" O VAL D 871 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL D 873 " --> pdb=" O ILE D 768 " (cutoff:3.500A) removed outlier: 7.232A pdb=" N CYS D 826 " --> pdb=" O PHE D 872 " (cutoff:3.500A) removed outlier: 8.741A pdb=" N ILE D 874 " --> pdb=" O CYS D 826 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N ILE D 828 " --> pdb=" O ILE D 874 " (cutoff:3.500A) 1456 hydrogen bonds defined for protein. 4134 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: 30.36 Time building geometry restraints manager: 57.48 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 37572 1.04 - 1.24: 5146 1.24 - 1.44: 13759 1.44 - 1.64: 25960 1.64 - 1.84: 295 Bond restraints: 82732 Sorted by residual: bond pdb=" N GLY A 206 " pdb=" CA GLY A 206 " ideal model delta sigma weight residual 1.451 1.490 -0.039 1.60e-02 3.91e+03 6.05e+00 bond pdb=" C ALA B 723 " pdb=" O ALA B 723 " ideal model delta sigma weight residual 1.235 1.226 0.009 4.70e-03 4.53e+04 3.91e+00 bond pdb=" C LYS E 790 " pdb=" N PRO E 791 " ideal model delta sigma weight residual 1.332 1.357 -0.025 1.30e-02 5.92e+03 3.78e+00 bond pdb=" N MET D 1 " pdb=" CA MET D 1 " ideal model delta sigma weight residual 1.458 1.492 -0.034 1.90e-02 2.77e+03 3.18e+00 bond pdb=" SD MET B 679 " pdb=" CE MET B 679 " ideal model delta sigma weight residual 1.791 1.749 0.042 2.50e-02 1.60e+03 2.80e+00 ... (remaining 82727 not shown) Histogram of bond angle deviations from ideal: 60.83 - 76.99: 14 76.99 - 93.15: 11 93.15 - 109.31: 50227 109.31 - 125.47: 95501 125.47 - 141.64: 1160 Bond angle restraints: 146913 Sorted by residual: angle pdb=" C ASN E 543 " pdb=" N ASN E 544 " pdb=" H ASN E 544 " ideal model delta sigma weight residual 124.88 71.05 53.83 3.00e+00 1.11e-01 3.22e+02 angle pdb=" CA ASN E 544 " pdb=" N ASN E 544 " pdb=" H ASN E 544 " ideal model delta sigma weight residual 114.58 60.83 53.75 3.00e+00 1.11e-01 3.21e+02 angle pdb=" C GLU A 389 " pdb=" N SER A 390 " pdb=" H SER A 390 " ideal model delta sigma weight residual 124.05 71.92 52.14 3.00e+00 1.11e-01 3.02e+02 angle pdb=" CA SER A 390 " pdb=" N SER A 390 " pdb=" H SER A 390 " ideal model delta sigma weight residual 113.75 61.65 52.10 3.00e+00 1.11e-01 3.02e+02 angle pdb=" C ARG A 256 " pdb=" N GLN A 257 " pdb=" H GLN A 257 " ideal model delta sigma weight residual 124.12 72.12 52.01 3.00e+00 1.11e-01 3.01e+02 ... (remaining 146908 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.86: 34533 17.86 - 35.72: 4020 35.72 - 53.58: 1094 53.58 - 71.44: 228 71.44 - 89.31: 68 Dihedral angle restraints: 39943 sinusoidal: 21535 harmonic: 18408 Sorted by residual: dihedral pdb=" CA PHE D 983 " pdb=" C PHE D 983 " pdb=" N ASP D 984 " pdb=" CA ASP D 984 " ideal model delta harmonic sigma weight residual 180.00 154.85 25.15 0 5.00e+00 4.00e-02 2.53e+01 dihedral pdb=" CA ILE A 386 " pdb=" C ILE A 386 " pdb=" N SER A 387 " pdb=" CA SER A 387 " ideal model delta harmonic sigma weight residual 180.00 157.51 22.49 0 5.00e+00 4.00e-02 2.02e+01 dihedral pdb=" CA GLU F 377 " pdb=" C GLU F 377 " pdb=" N LEU F 378 " pdb=" CA LEU F 378 " ideal model delta harmonic sigma weight residual 180.00 157.77 22.23 0 5.00e+00 4.00e-02 1.98e+01 ... (remaining 39940 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.302: 6949 0.302 - 0.605: 0 0.605 - 0.907: 0 0.907 - 1.210: 0 1.210 - 1.512: 1 Chirality restraints: 6950 Sorted by residual: chirality pdb=" CG LEU D 172 " pdb=" CB LEU D 172 " pdb=" CD1 LEU D 172 " pdb=" CD2 LEU D 172 " both_signs ideal model delta sigma weight residual False -2.59 -1.08 -1.51 2.00e-01 2.50e+01 5.72e+01 chirality pdb=" CG LEU C 874 " pdb=" CB LEU C 874 " pdb=" CD1 LEU C 874 " pdb=" CD2 LEU C 874 " both_signs ideal model delta sigma weight residual False -2.59 -2.41 -0.18 2.00e-01 2.50e+01 7.72e-01 chirality pdb=" CA PRO A 727 " pdb=" N PRO A 727 " pdb=" C PRO A 727 " pdb=" CB PRO A 727 " both_signs ideal model delta sigma weight residual False 2.72 2.54 0.18 2.00e-01 2.50e+01 7.68e-01 ... (remaining 6947 not shown) Planarity restraints: 12353 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER B 156 " 0.048 5.00e-02 4.00e+02 7.28e-02 8.48e+00 pdb=" N PRO B 157 " -0.126 5.00e-02 4.00e+02 pdb=" CA PRO B 157 " 0.037 5.00e-02 4.00e+02 pdb=" CD PRO B 157 " 0.041 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA GLN D 856 " -0.013 2.00e-02 2.50e+03 2.55e-02 6.48e+00 pdb=" C GLN D 856 " 0.044 2.00e-02 2.50e+03 pdb=" O GLN D 856 " -0.017 2.00e-02 2.50e+03 pdb=" N LEU D 857 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C SER D 156 " 0.040 5.00e-02 4.00e+02 5.94e-02 5.64e+00 pdb=" N PRO D 157 " -0.103 5.00e-02 4.00e+02 pdb=" CA PRO D 157 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO D 157 " 0.034 5.00e-02 4.00e+02 ... (remaining 12350 not shown) Histogram of nonbonded interaction distances: 1.45 - 2.08: 2259 2.08 - 2.71: 131600 2.71 - 3.34: 241048 3.34 - 3.97: 291105 3.97 - 4.60: 446145 Nonbonded interactions: 1112157 Sorted by model distance: nonbonded pdb=" OE1 GLU C 638 " pdb=" H GLU C 638 " model vdw 1.447 1.850 nonbonded pdb=" OE1 GLU A 442 " pdb=" H GLU A 442 " model vdw 1.447 1.850 nonbonded pdb=" H ASN C 549 " pdb=" HA ASN C 549 " model vdw 1.448 1.816 nonbonded pdb=" H ASN E 549 " pdb=" HA ASN E 549 " model vdw 1.452 1.816 nonbonded pdb=" H GLN A 257 " pdb=" HA GLN A 257 " model vdw 1.466 1.816 ... (remaining 1112152 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' and (resid 206 through 934 or (resid 935 and (name N or name CA or na \ me C or name O or name CB or name OG )) or (resid 936 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or ( \ resid 937 through 938 and (name N or name CA or name C or name O or name CB or n \ ame CG1 or name CG2)) or (resid 939 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD )) or (resid 940 and (name N or name CA or name \ C or name O )) or (resid 941 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name ND2)) or (resid 942 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 943 a \ nd (name N or name CA or name C or name O or name CB or name CG or name OD1 or n \ ame ND2)) or (resid 944 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2 or name CD1)) or (resid 945 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resi \ d 946 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 947 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 948 and (name N or name C \ A or name C or name O or name CB or name OG )) or (resid 949 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (res \ id 950 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name ND2)) or (resid 951 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name OE1 or name OE2)) or (resid 952 and (name N \ or name CA or name C or name O or name CB or name CG or name ND1 or name CD2 or \ name CE1 or name NE2)) or (resid 953 and (name N or name CA or name C or name O \ )) or (resid 954 through 955 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (res \ id 956 through 957 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name OE1 or name OE2)) or (resid 958 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 959 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame NE or name CZ or name NH1 or name NH2)) or (resid 960 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 9 \ 61 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name NE or name CZ or name NH1 or name NH2)) or (resid 962 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resi \ d 963 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name CE or name NZ )) or (resid 964 and (name N or name CA or name C or nam \ e O or name CB or name OG1 or name CG2)) or (resid 965 through 966 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or \ (resid 967 through 968 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name OE1 or name NE2)) or (resid 969 and (name N or name \ CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid \ 970 through 971 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2)) or (resid 972 and (name N or name CA or name C or name O or nam \ e CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 973 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 974 and (name N or name CA or name C or name O o \ r name CB or name OG1 or name CG2)) or (resid 975 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name CE or name NZ )) or (resid \ 976 and (name N or name CA or name C or name O or name CB or name OG1 or name C \ G2)) or (resid 977 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 978 and (name N or name CA or name C or name O or name CB or na \ me OG1 or name CG2)) or (resid 979 and (name N or name CA or name C or name O or \ name CB or name OG )) or resid 980 through 1026 or resid 1101)) selection = (chain 'C' and (resid 206 through 1026 or resid 1101)) selection = chain 'E' } ncs_group { reference = (chain 'B' and ((resid 1 and (name N or name CA or name C or name O or name CB o \ r name CG or name SD or name CE )) or (resid 2 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 3 \ and (name N or name CA or name C or name O or name CB )) or (resid 4 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 5 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 6 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 7 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid \ 8 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 9 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2)) or (resid 10 and (name N or name CA or name C or name O or name CB \ or name OG )) or (resid 11 and (name N or name CA or name C or name O )) or (re \ sid 12 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 13 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or n \ ame OH )) or (resid 14 and (name N or name CA or name C or name O or name CB )) \ or (resid 15 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )) or (resid 17 and (name N or name CA or name C or name O or name CB o \ r name OG )) or (resid 18 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2 or name CD1)) or (resid 19 and (name N or name CA or nam \ e C or name O or name CB or name OG )) or (resid 20 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name NE or name CZ or name NH \ 1 or name NH2)) or (resid 21 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name OD2)) or (resid 22 and (name N or name CA or n \ ame C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 23 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 24 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 25 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name OE1 or name OE2)) or (resid 26 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 \ or name CZ or name OH )) or (resid 27 and (name N or name CA or name C or name \ O )) or (resid 28 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name OD2)) or (resid 29 through 30 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name CE or name NZ )) or (re \ sid 31 and (name N or name CA or name C or name O or name CB )) or (resid 32 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name OE2)) or (resid 33 and (name N or name CA or name C or name O or na \ me CB or name SG )) or (resid 34 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2)) or (resid 35 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ or name OH )) or (resid 36 and (name N or name CA or name C \ or name O )) or (resid 37 and (name N or name CA or name C or name O or name CB \ or name OG1 or name CG2)) or (resid 38 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2 or name CD1)) or (resid 39 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name NE or name \ CZ or name NH1 or name NH2)) or (resid 40 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 41 and (name N or \ name CA or name C or name O or name CB or name CG or name CD )) or (resid 42 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name NE2)) or (resid 43 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or \ name OH )) or (resid 44 and (name N or name CA or name C or name O )) or (resid \ 45 and (name N or name CA or name C or name O or name CB or name CG or name CD ) \ ) or (resid 46 and (name N or name CA or name C or name O )) or (resid 47 and (n \ ame N or name CA or name C or name O or name CB or name SG )) or (resid 48 and ( \ name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (r \ esid 49 and (name N or name CA or name C or name O or name CB or name CG or name \ CD )) or (resid 50 and (name N or name CA or name C or name O )) or (resid 51 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me CE or name NZ )) or (resid 52 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2 or name CD1)) or (resid 53 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2)) or (resid 54 and (name \ N or name CA or name C or name O or name CB or name CG or name ND1 or name CD2 \ or name CE1 or name NE2)) or (resid 55 and (name N or name CA or name C or name \ O or name CB or name SG )) or (resid 56 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 57 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 58 thr \ ough 59 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name OD2)) or (resid 60 and (name N or name CA or name C or name O or na \ me CB or name OG )) or (resid 61 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2)) or (resid 62 and (name N or name CA \ or name C or name O or name CB or name CG or name CD )) or (resid 63 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 64 and (name N or name CA or name \ C or name O or name CB or name SG )) or (resid 65 and (name N or name CA or name \ C or name O or name CB or name OG )) or (resid 66 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 67 thro \ ugh 68 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2)) or (resid 69 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD )) or (resid 70 and (name N or name CA or name C or name O or na \ me CB or name OG )) or (resid 71 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name CE or name NZ )) or (resid 72 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or \ (resid 73 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 74 and (name \ N or name CA or name C or name O )) or (resid 75 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name C \ E2 or name CZ )) or (resid 76 and 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name O or name CB or name SG )) or (res \ id 86 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 87 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ )) or (resid 88 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) o \ r (resid 89 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )) or (resid 90 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2 or name CD1)) or (resid 91 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 92 and (na \ me N or name CA or name C or name O or name CB or name CG or name OD1 or name OD \ 2)) or (resid 93 and (name N or name CA or name C or name O or name CB or name C \ G or name OD1 or name ND2)) or (resid 94 through 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name CD1 or name CD2)) \ or (resid 105 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2 or name CD1)) or (resid 106 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 107 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name OE1 or nam \ e OE2)) or (resid 108 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name OE1 or name NE2)) or (resid 109 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 1 \ 10 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 111 and ( \ name N or name CA or name C or name O or name CB or name OG )) or (resid 112 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ CE or name NZ )) or (resid 113 and (name N or name CA or name C or 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C \ or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 124 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name NE2)) or (resid 125 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 126 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD1 or name CD2)) or (resid 127 and (name N or name CA or name C or name O o \ r name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid \ 128 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 129 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ CE or name NZ )) or (resid 130 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or n \ ame OH )) or (resid 131 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or (resid 132 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 133 and ( \ name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 134 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 135 and (name N or name CA or name C or name O or name CB or n \ ame CG or name SD or name CE )) or (resid 136 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 13 \ 7 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2) \ ) or (resid 138 through 139 and (name N or name CA or name C or name O or name C \ B or name CG1 or name CG2)) or (resid 140 and (name N or name CA or name C or na \ me O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or \ (resid 141 and (name N or name CA or name C or name O or name CB or name OG )) o \ r (resid 142 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 143 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2) \ ) or (resid 144 and (name N or name CA or name C or name O or name CB or name CG \ 1 or name CG2 or name CD1)) or (resid 145 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 146 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 147 \ and (name N or name CA or name C or name O or name CB or name OG )) or (resid 1 \ 48 and (name N or name CA or name C or name O )) or (resid 149 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 150 and (name N or name CA or name C or name O or name CB or name SG )) or ( \ resid 151 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name OE1 or name NE2)) or (resid 152 and (name N or name CA or name C o \ r name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 153 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ )) or (resid 154 and (name N or name CA or name C or name O or name CB or name C \ G or name OD1 or name ND2)) or (resid 155 and (name N or name CA or name C or na \ me O or name CB or name SG )) or (resid 156 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 157 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD )) or (resid 158 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 159 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or (resid 160 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (r \ esid 161 and (name N or name CA or name C or name O )) or (resid 162 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 163 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2)) or (resid 164 and (name N or name CA or name C or name O or name C \ B or name CG or name OD1 or name OD2)) or (resid 165 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or nam \ e CE2 or name CZ )) or (resid 166 and (name N or name CA or name C or name O or \ name CB or name OG1 or name CG2)) or (resid 167 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid \ 168 and (name N or name CA or name C or name O or name CB or name OG1 or name CG \ 2)) or (resid 169 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name OE1 or name NE2)) 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or name CA or name C or name \ O or name CB or name CG or name CD or name CE or name NZ )) or (resid 180 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2)) or (resid 181 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 182 and (name N or name CA or name C or name O or name CB )) o \ r (resid 183 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 184 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name CE or name NZ )) or (resid 185 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD1 or name CD \ 2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 186 and (name N or \ name CA or name C or name O or name CB )) or (resid 187 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 188 \ and (name N or name CA or name C or name O or name CB or name 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O )) or \ (resid 199 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 200 and (name N or name CA or name C or name O or name CB \ or name CG or name OD1 or name ND2)) or (resid 201 and (name N or name CA or nam \ e C or name O or name CB or name OG )) or (resid 202 and (name N or name CA or n \ ame C or name O or name CB )) or (resid 203 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2)) or (resid 204 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 205 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1 \ )) or (resid 206 and (name N or name CA or name C or name O or name CB or name C \ G or name OD1 or name OD2)) or (resid 207 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 208 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name OE1 or na \ me OE2)) or (resid 209 and (name N or name CA or name C or name O or name CB or \ name OG )) or (resid 210 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD1 or name CD2)) or (resid 211 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 212 and (name N or na \ me CA or name C or name O or name CB or name SG )) or (resid 213 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 214 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or \ name CD1)) or (resid 215 and (name N or name CA or name C or name O or name CB o \ r name OG )) or (resid 216 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid \ 217 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name OD2)) or (resid 218 through 219 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 220 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name NE or nam \ e CZ or name NH1 or name NH2)) or (resid 221 and (name N or name CA or name C or \ name O or name CB or name CG or name CD )) or (resid 222 and (name N or name CA \ or name C or name O or name CB )) or (resid 223 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 224 and (name N or nam \ e CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name C \ E1 or name NE2)) or (resid 225 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2 or name CD1)) or (resid 226 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 22 \ 7 through 228 and (name N or name CA or name C or name O or name CB or name CG o \ r name OD1 or name OD2)) or (resid 229 and (name N or name CA or name C or name \ O or name CB or 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or (resid 239 and (name N or name CA or name C or na \ me O or name CB or name OG1 or name CG2)) or (resid 240 through 241 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) o \ r (resid 242 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 243 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2) \ ) or (resid 244 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name OD2)) or (resid 245 and (name N or name CA or name C or nam \ e O or name CB or name CG1 or name CG2)) or (resid 246 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 247 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 248 and (name \ N or name CA or name C or name O )) or (resid 249 and (name N or name CA or nam \ e C or name O or name CB or name OG )) 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(resid 260 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name NE or name CZ or name \ NH1 or name NH2)) or (resid 261 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2)) or (resid 262 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2)) or (resid 263 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name CE o \ r name NZ )) or (resid 264 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 265 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ )) or (resid 266 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2)) or (resid 267 through 269 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 270 and (name N or name CA or name C or name O or name CB or name CG or name CD \ )) or (resid 271 and (name N or name CA or name C or name O or name CB or name C \ G or name OD1 or name ND2)) or (resid 272 and (name N or name CA or name C or na \ me O )) or (resid 273 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 2 \ 74 through 275 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name CE or name NZ )) or (resid 276 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name NE or name CZ or name NH1 \ or name NH2)) or (resid 277 and (name N or name CA or name C or name O or name C \ B or name OG1 or name CG2)) or (resid 278 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1)) or (resid 279 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ or name OH )) or (resid 280 and (name N or name \ CA or name C or name O or name CB )) or (resid 281 through 282 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD )) or (resid 283 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ CE or name NZ )) or (resid 284 through 285 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2 or name CD1)) or (resid 286 and (name N \ or name CA or name C or name O or name CB )) or (resid 287 and (name N or name \ CA or name C or name O or name CB or name OG )) or (resid 288 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name C \ E1 or name CE2 or name CZ )) or (resid 289 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD )) or (resid 290 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 291 \ and (name N or name CA or name C or name O or name CB or name SG )) or (resid 2 \ 92 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 293 through 294 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2)) or (resid 295 and (name N or name CA or name C or name O or nam \ e CB or name OG1 or name CG2)) or (resid 296 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 297 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 298 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name CE \ or name NZ )) or (resid 299 and (name N or name CA or name C or name O or name C \ B or name OG )) or (resid 300 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name ND2)) or (resid 301 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 302 \ and (name N or name CA or name C or name O )) or (resid 303 and (name N or name \ CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE \ 1 or name NE2)) or (resid 304 and (name N or name CA or name C or name O or name \ CB or name OG1 or name CG2)) or (resid 305 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name OD2)) or (resid 306 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) \ or (resid 307 and (name N or name CA or name C or name O or name CB or name CG \ or name CD )) or (resid 308 and (name N or name CA or name C or name O or name C \ B or name CG1 or name CG2 or name CD1)) or (resid 309 and (name N or name CA or \ name C or name O or name CB )) or (resid 310 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 311 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name OE1 or \ name NE2)) or (resid 312 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2)) or (resid 313 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ )) or (resid 314 and (name N or name CA or name C or name O or name CB or na \ me CG1 or name CG2 or name CD1)) or (resid 315 and (name N or name CA or name C \ or name O or name CB or name OG )) or (resid 316 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name NE or name CZ or name NH1 o \ r name NH2)) or (resid 317 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2)) or (resid 318 through 319 and (name N or name CA or n \ ame C or name O )) or (resid 320 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or \ name CZ2 or name CZ3 or name CH2)) or (resid 321 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 322 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name NE2)) or (resid 323 and (name N or name CA or name C or name O or nam \ e CB or name OG )) or (resid 324 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name OE1 or name NE2)) or (resid 325 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name CE or n \ ame NZ )) or (resid 326 and (name N or name CA or name C or name O or name CB or \ name SG )) or (resid 327 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (res \ id 328 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 329 and (name N or name CA or name C or n \ ame O or name CB or name CG or name OD1 or name ND2)) or (resid 330 through 331 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or \ name CD1)) or (resid 332 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 333 through 334 and (name N or na \ me CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 335 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2)) or (resid 336 through 337 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name CE or name NZ )) or (resid 338 through 339 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ )) or (resid 340 and (name N or nam \ e CA or name C or name O or name CB or name OG )) or (resid 341 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ OE2)) or (resid 342 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 343 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name CE or name NZ )) or (resid 344 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or na \ me NH1 or name NH2)) or (resid 345 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 346 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resi \ d 347 and (name N or name CA or name C or name O or name CB or name SG )) or (re \ sid 348 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 349 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 350 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 351 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 352 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2 or name CD1)) or (resid 353 and (name N or \ name CA or name C or name O or name CB or name CG or name CD )) or (resid 354 an \ d (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or n \ ame CD1)) or (resid 355 and (name N or name CA or name C or name O or name CB )) \ or (resid 356 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 357 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 358 through 359 and (name N or name CA or name C or name O or n \ ame CB or name OG )) or (resid 360 and (name N or name CA or name C or name O or \ name CB or name CG or name SD or name CE )) or (resid 361 and (name N or name C \ A or name C or name O or name CB )) or (resid 362 and (name N or name CA or name \ C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 363 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2)) or (resid 364 and (name N or name CA or name C or name O or name CB or nam \ e CG or name OD1 or name ND2)) or (resid 365 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 366 and (name \ N or name CA or name C or name O or name CB )) or (resid 367 through 368 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name OE2)) or (resid 369 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name ND2)) or (resid 370 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 371 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 372 and (name N or name CA or name C or name O o \ r name CB or name OG )) or (resid 373 through 374 and (name N or name CA or name \ C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 375 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name OE2)) or (resid 376 and (name N or name CA or name C or name O or nam \ e CB or name CG or name OD1 or name OD2)) or (resid 377 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or \ (resid 378 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 379 and (name N or name CA or name C or name O \ )) or (resid 380 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name OE1 or name NE2)) or (resid 381 through 382 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or nam \ e CE1 or name CE2 or name CZ or name OH )) or (resid 383 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name CE or name NZ )) or \ (resid 384 and (name N or name CA or name C or name O or name CB or name CG or \ name OD1 or name ND2)) or (resid 385 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name OD2)) or (resid 386 and (name N or nam \ e CA or name C or name O or name CB or name OG )) or (resid 387 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (r \ esid 388 and (name N or name CA or name C or name O or name CB or name CG1 or na \ me CG2)) or (resid 389 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or name CZ2 \ or name CZ3 or name CH2)) or (resid 390 through 391 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ )) or (resid 392 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2)) or (resid 393 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 394 and (name N or name \ CA or name C or name O or name CB or name OG )) or (resid 395 and (name N or na \ me CA or name C or name O or name CB )) or (resid 396 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or ( \ resid 397 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD1 or name CD2)) or (resid 398 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name OD2)) or (resid 399 and (name N or name \ CA or name C or name O or name CB or name SG )) or (resid 400 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name C \ E1 or name CE2 or name CZ )) or (resid 401 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 402 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 403 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name OD2)) or (resid 404 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name ND2)) or (resid 405 and (name N or name CA or name \ C or name O or name CB or name OG )) or (resid 406 and (name N or name CA or na \ me C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name \ NE2)) or (resid 407 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 40 \ 8 through 409 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2 or name CD1)) or (resid 410 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name OD2)) or (resid 411 and (name N or \ name CA or name C or name O or name CB or name CG or name CD )) or (resid 412 an \ d (name N or name CA or name C or name O or name CB or name CG or name OD1 or na \ me ND2)) or (resid 413 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or 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name ND2)) or (resid 424 through 425 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name NE or n \ ame CZ or name NH1 or name NH2)) or (resid 426 and (name N or name CA or name C \ or name O or name CB or name CG or name CD )) or (resid 427 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 428 and (name N or name CA or name C or name O or name CB or name CG or name CD \ )) or (resid 429 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 430 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 431 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name NE or name CZ or name NH1 or na \ me NH2)) or (resid 432 and (name N or name CA or name C or name O or name CB or \ name OG )) or (resid 433 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name ND2)) or (resid 434 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 435 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name NE2)) or (resid 436 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (r \ esid 437 through 438 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) o \ r (resid 439 and (name N or name CA or name C or name O )) or (resid 440 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD1 or name CD \ 2 or name CE1 or name CE2 or name CZ )) or (resid 441 and (name N or name CA or \ name C or name O or name CB )) or (resid 442 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 443 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 444 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 445 thro \ ugh 446 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 447 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name OD2)) or (resid 448 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD1 or name CD2)) or (resid 449 and (name N or name CA or name \ C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name N \ E2)) or (resid 450 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2 or name CD1)) or (resid 451 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ )) or (resid 452 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 453 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ or name OH )) or (resid 454 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2)) or (resid 455 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name NE or name CZ or name NH1 or na \ me NH2)) or (resid 456 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name OE1 or name NE2)) or (resid 457 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 458 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 459 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 460 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2 or name CD1)) or (resid 461 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 462 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name OE1 or name OE2)) or (resid 463 and (name N or name CA or name \ C or name O or name CB or name OG1 or name CG2)) or (resid 464 and (name N or n \ ame CA or name C or name O or name CB or name OG )) or (resid 465 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or na \ me CE1 or name CE2 or name CZ )) or (resid 466 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name ND2)) or (resid 467 and (nam \ e N or name CA or name C or name O or name CB or name SG )) or (resid 468 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 469 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name NE2)) or (resid 470 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or ( \ resid 471 and (name N or name CA or name C or name O )) or (resid 472 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1) \ ) or (resid 473 and (name N or name CA or name C or name O or name CB or name OG \ 1 or name CG2)) or (resid 474 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2)) or (resid 475 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 476 \ and (name N or name CA or name C or name O or name CB )) or (resid 477 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 478 and (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (res \ id 479 through 480 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 481 and (name N or name CA or name C or \ name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) o \ r (resid 482 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 483 through 484 and (name N or name CA or name C or name O or name CB \ or name OG1 or name CG2)) or (resid 485 through 486 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 487 an \ d (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 488 and (name N or name CA or name C or name O )) or (resid 489 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name CE o \ r name NZ )) or (resid 490 and (name N or name CA or name C or name O or name CB \ )) or (resid 491 and (name N or name CA or name C or name O or name CB or name \ OG1 or name CG2)) or (resid 492 and (name N or name CA or name C or name O or na \ me CB or name CG or name SD or name CE )) or (resid 493 and (name N or name CA o \ r name C or name O 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name CG1 or name CG2 or name CD1)) or (resid 503 \ and (name N or name CA or name C or name O or name CB or name CG or name ND1 or \ name CD2 or name CE1 or name NE2)) or (resid 504 through 505 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resi \ d 506 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name OE2)) or (resid 507 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1)) or (resid 508 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) o \ r (resid 509 and (name N or name CA or name C or name O or name CB or name SG )) \ or (resid 510 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2)) or (resid 511 and (name N or name CA or name C or name \ O or name CB or name OG )) or (resid 512 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 513 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 514 \ and (name N or name CA or name C or name O or name CB or name OG )) or (resid 5 \ 15 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 516 and (name N or name CA or name C or name O or name C \ B or name OG )) or (resid 517 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (re \ sid 518 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 519 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2)) or (resid 520 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 521 and (name N or name CA or name C or name O or name CB or name OG ) \ ) or (resid 522 and (name N or name CA or name C or name O or name CB or name OG \ 1 or name CG2)) or (resid 523 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 524 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name CE or name NZ )) or (resid 525 through 526 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or \ name CD1)) or (resid 527 and (name N or name CA or name C or name O )) or (resid \ 528 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 529 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or na \ me CD1)) or (resid 530 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 531 \ and (name N or name CA or name C or name O or name CB )) or (resid 532 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name CE o \ r name NZ )) or (resid 533 and (name N or name CA or name C or name O or name CB \ or name SG )) or (resid 534 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name OE1 or name OE2)) or (resid 535 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or ( \ resid 536 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2)) or (resid 537 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 538 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 539 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name C \ E1 or name CE2 or name CZ or name OH )) or (resid 540 and (name N or name CA or \ name C or name O or name CB )) or (resid 541 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 542 and (name N or name CA or name C \ or name O or name CB or name CG or name CD )) or (resid 543 and (name N or name \ CA or name C or name O or name CB )) or (resid 544 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 545 and (name N or \ name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or \ (resid 546 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 547 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ )) or (resid 548 and (name N or name CA or name C or name O or name CB )) or (re \ sid 549 and (name N or name CA or name C or name O or name CB or name CG or name \ ND1 or name CD2 or name CE1 or name NE2)) or (resid 550 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 55 \ 1 and (name N or name CA or name C or name O or name CB or name CG or name OD1 o \ r name OD2)) or (resid 552 and (name N or name CA or name C or name O or name CB \ or name OG )) or (resid 553 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 554 through 555 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or \ (resid 556 and (name N or name CA or name C or name O or name CB or name CG or \ name OD1 or name OD2)) or (resid 557 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 558 and (name N or name CA or nam \ e C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 559 and \ (name N or name CA or name C or name O or name CB )) or (resid 560 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 561 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name OE1 or name NE2)) or (resid 562 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name OD2)) or (resid 563 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD )) or (resi \ d 564 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name OE2)) or (resid 565 and (name N or name CA or name C or na \ me O or name CB )) or (resid 566 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2 or name CD1)) or (resid 567 and (name N or name C \ A or name C or name O or name CB or name CG or name CD or name CE or name NZ )) \ or (resid 568 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 569 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 570 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name C \ E or name NZ )) or (resid 571 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 572 and (name N or name CA or name C or name O or na \ me CB or name CG1 or name CG2 or name CD1)) or (resid 573 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 5 \ 74 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 575 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ OE2)) or (resid 576 and (name N or name CA or name C or name O or name CB or nam \ e CG or name SD or name CE )) or (resid 577 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 578 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 579 \ through 580 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 581 through 582 and (name N or name CA or name \ C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 583 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2 or name CE1 or name CE2 or name CZ )) or (resid 584 and (name N or name CA o \ r name C or name O or name CB or name OG1 or name CG2)) or (resid 585 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 o \ r name CE1 or name CE2 or name CZ )) or (resid 586 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name CE or name NZ )) or (resi \ d 587 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 588 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD )) or (resid 589 \ and (name N or name CA or name C or name O )) or (resid 590 through 591 and (nam \ e N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (resi \ d 592 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 593 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 594 \ and (name N or name CA or name C or name O )) or (resid 595 and (name N or name \ CA or name C or name O or name CB or name OG )) or (resid 596 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 597 thr \ ough 598 and (name N or name CA or name C or name O or name CB or name CG or nam \ e OD1 or name ND2)) or (resid 599 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 600 and (name N or name \ CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid \ 601 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name ND2)) or (resid 602 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 603 and (name N or name CA or name C or \ name O or name CB or name CG or name CD )) or (resid 604 through 605 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 606 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ )) or (resid 607 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name NE or name CZ or name NH \ 1 or name NH2)) or (resid 608 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 609 and (name N or name CA or name C or name O or na \ me CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 610 \ and (name N or name CA or name C or name O or name CB or name CG or name SD or \ name CE )) or (resid 611 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 6 \ 12 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 613 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ OE2)) or (resid 614 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2 or name CD1)) or (resid 615 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2)) or (resid 616 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 617 and (name N or name CA or name C or name O or name CB or name CG or name CD \ )) or (resid 618 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2)) or (resid 619 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD )) or (resid 620 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 621 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 6 \ 22 and (name N or name CA or name C or name O or name CB )) or (resid 623 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name NE2)) or (resid 624 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (re \ sid 625 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2)) or (resid 626 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or \ (resid 627 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2 or name CD1)) or (resid 628 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ \ )) or (resid 629 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name OE1 or name NE2)) or (resid 630 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2 or name NE1 or na \ me CE2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 631 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ or name OH )) or (resid 632 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 633 through 634 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 635 and (name N or name CA or name C or name O or name CB or n \ ame CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 636 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name OE1 o \ r name OE2)) or (resid 637 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 638 and (name N or name CA or na \ me C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 639 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ NE or name CZ or name NH1 or name NH2)) or (resid 640 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 641 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) \ or (resid 642 through 643 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name NE2)) or (resid 644 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name CE or name NZ \ )) or (resid 645 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2)) or (resid 646 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD )) or (resid 647 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 648 and (name N or name CA \ or name C or name O or name CB or name OG )) or (resid 649 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ or name OH )) or (resid 650 and (name N or name CA or na \ me C or name O or name CB or name CG or name SD or name CE )) or (resid 651 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 652 and (name N or name CA or name C or name O or name CB or na \ me CG or name OD1 or name ND2)) or (resid 653 and (name N or name CA or name C o \ r name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 654 and (nam \ e N or name CA or name C or name O or name CB or name OG )) or (resid 655 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2 or name CE1 or name CE2 or name CZ )) or (resid 656 through 657 and (name N o \ r name CA or name C or name O or name CB or name OG )) or (resid 658 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 659 through 660 and (name N or name CA or name C or name O or name CB \ or name OG )) or (resid 661 and (name N or name CA or name C or name O or name C \ B or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name \ OH )) or (resid 662 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 663 and (name N or name CA or name C or name O or name CB )) o \ r (resid 664 and (name N or name CA or name C or name O )) or (resid 665 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD1 or name CD \ 2)) or (resid 666 and (name N or name CA or name C or name O or name CB or name \ OG1 or name CG2)) or (resid 667 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD )) or (resid 668 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2)) or (resid 669 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 670 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2 or name CD1)) or (resid 671 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name CE or name NZ )) or (resid 672 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 673 an \ d (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or n \ ame CD1)) or (resid 674 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2)) or (resid 675 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 676 and (n \ ame N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (re \ sid 677 and (name N or name CA or name C or name O or name CB )) or (resid 678 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me NE or name CZ or name NH1 or name NH2)) or (resid 679 and (name N or name CA \ or name C or name O or name CB or name CG or name SD or name CE )) or (resid 680 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 681 and (name N or name CA or name C or name O or name CB )) or (resi \ d 682 and (name N or name CA or name C or name O or name CB or name OG1 or name \ CG2)) or (resid 683 and (name N or name CA or name C or name O or name CB )) or \ (resid 684 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name NE or name CZ or name NH1 or name NH2)) or (resid 685 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 686 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name C \ E2 or name CZ or name OH )) or (resid 687 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 688 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name OE2)) or (resid 689 and (name N or name CA or name C or name O or \ name CB or name OG )) or (resid 690 through 691 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 6 \ 92 and (name N or name CA or name C or name O or name CB or name SG )) or (resid \ 693 and (name N or name CA or name C or name O )) or (resid 694 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or nam \ e NE1 or name CE2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 69 \ 5 and (name N or name CA or name C or name O or name CB or name CG or name CD1 o \ r name CD2)) or (resid 696 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 697 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 698 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 699 an \ d (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or n \ ame CD1)) or (resid 700 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 701 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 702 and ( \ name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (r \ esid 703 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD or name OE1 or name NE2)) or (resid 704 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 705 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name OD2)) or (resid 706 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 707 and (name N or name CA or nam \ e C or name O or name CB or name OG )) or (resid 708 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name CE or name NZ )) or (re \ sid 709 and (name N or name CA or name C or name O or name CB )) or (resid 710 a \ nd (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) o \ r (resid 711 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 712 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name CE or name NZ )) or (resid 713 and (name N or name CA or name \ C or name O or name CB )) or (resid 714 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name NE or name CZ or name NH1 or name N \ H2)) or (resid 715 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 716 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 717 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ )) or (resid 718 and (name N or name \ CA or name C or name O or name CB or name OG )) or (resid 719 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 720 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 721 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or \ name CD1)) or (resid 722 and (name N or name CA or name C or name O )) or resid \ 723 through 1030 or resid 1101)) selection = (chain 'D' and ((resid 1 and (name N or name CA or name C or name O or name CB o \ r name CG or name SD or name CE )) or (resid 2 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 3 \ and (name N or name CA or name C or name O or name CB )) or (resid 4 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 5 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 6 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 7 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid \ 8 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 9 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2)) or (resid 10 and (name N or name CA or name C or name O or name CB \ or name OG )) or (resid 11 and (name N or name CA or name C or name O )) or (re \ sid 12 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 13 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or n \ ame OH )) or (resid 14 and (name N or name CA or name C or name O or name CB )) \ or (resid 15 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )) or (resid 17 and (name N or name CA or name C or name O or name CB o \ r name OG )) or (resid 18 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2 or name CD1)) or (resid 19 and (name N or name CA or nam \ e C or name O or name CB or name OG )) or (resid 20 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name NE or name CZ or name NH \ 1 or name NH2)) or (resid 21 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name OD2)) or (resid 22 and (name N or name CA or n \ ame C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 23 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 24 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 25 and (name N or name CA or name C or name O or name 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CE1 or \ name CE2 or name CZ or name OH )) or (resid 36 and (name N or name CA or name C \ or name O )) or (resid 37 and (name N or name CA or name C or name O or name CB \ or name OG1 or name CG2)) or (resid 38 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2 or name CD1)) or (resid 39 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name NE or name \ CZ or name NH1 or name NH2)) or (resid 40 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 41 and (name N or \ name CA or name C or name O or name CB or name CG or name CD )) or (resid 42 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name NE2)) or (resid 43 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or \ name OH )) or (resid 44 and (name N or name CA or name C or name O )) or (resid \ 45 and (name N or name CA or name C or name O or name CB or name CG or name CD ) \ ) or (resid 46 and (name N or name CA or name C or name O )) or (resid 47 and (n \ ame N or name CA or name C or name O or name CB or name SG )) or (resid 48 and ( \ name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (r \ esid 49 and (name N or name CA or name C or name O or name CB or name CG or name \ CD )) or (resid 50 and (name N or name CA or name C or name O )) or (resid 51 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me CE or name NZ )) or (resid 52 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2 or name CD1)) or (resid 53 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2)) or (resid 54 and (name \ N or name CA or name C or name O or name CB or name CG or name ND1 or name CD2 \ or name CE1 or name NE2)) or (resid 55 and (name N or name CA or name C or name \ O or name CB or name SG )) or (resid 56 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 57 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 58 thr \ ough 59 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name OD2)) or (resid 60 and (name N or name CA or name C or name O or na \ me CB or name OG )) or (resid 61 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2)) or (resid 62 and (name N or name CA \ or name C or name O or name CB or name CG or name CD )) or (resid 63 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 64 and (name N or name CA or name \ C or name O or name CB or name SG )) or (resid 65 and (name N or name CA or name \ C or name O or name CB or name OG )) or (resid 66 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 67 thro \ ugh 68 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2)) or (resid 69 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD )) or (resid 70 and (name N or name CA or name C or name O or na \ me CB or name OG )) or (resid 71 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name CE or name NZ )) or (resid 72 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or \ (resid 73 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 74 and (name \ N or name CA or name C or name O )) or (resid 75 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name C \ E2 or name CZ )) or (resid 76 and (name N or name CA or name C or name O or name \ CB or name CG or name SD or name CE )) or (resid 77 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD )) or (resid 78 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 79 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name NE2)) or (resid 80 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD )) or (resid 81 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 82 and (name N or name CA \ or name C or name O or name CB or name CG or name SD or name CE )) or (resid 83 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name OD2)) or (resid 84 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resi \ d 85 and (name N or name CA or name C or name O or name CB or name SG )) or (res \ id 86 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 87 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ )) or (resid 88 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) o \ r (resid 89 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )) or (resid 90 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2 or name CD1)) or (resid 91 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 92 and (na \ me N or name CA or name C or name O or name CB or name CG or name OD1 or name OD \ 2)) or (resid 93 and (name N or name CA or name C or name O or name CB or name C \ G or name OD1 or name ND2)) or (resid 94 through 95 and (name N or name CA or na \ me C or name O or name CB or name CG1 or name CG2)) or (resid 96 and (name N or \ name CA or name C or name O or name CB or name CG or name CD )) or (resid 97 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 98 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD1 or name CD2)) or (resid 99 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name OD2)) or (resid 100 and (name N or name C \ A or name C or name O or name CB or name OG )) or (resid 101 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 102 and ( \ name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (r \ esid 103 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 104 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 105 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2 or name CD1)) or (resid 106 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 107 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name OE1 or nam \ e OE2)) or (resid 108 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name OE1 or name NE2)) or (resid 109 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 1 \ 10 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 111 and ( \ name N or name CA or name C or name O or name CB or name OG )) or (resid 112 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ CE or name NZ )) or (resid 113 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2)) or (resid 114 and (name N or name CA \ or name C or name O or name CB or name CG or name SD or name CE )) or (resid 115 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name OD2)) or (resid 116 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 117 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD )) or (resid 118 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ NE2)) or (resid 119 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD or name OE1 or name OE2)) or (resid 120 and (name N or name CA o \ r name C or name O or name CB or name CG or name SD or name CE )) or (resid 121 \ through 122 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name OE1 or name NE2)) or (resid 123 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 124 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name NE2)) or (resid 125 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 126 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD1 or name CD2)) or (resid 127 and (name N or name CA or name C or name O o \ r name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid \ 128 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 129 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ CE or name NZ )) or (resid 130 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or n \ ame OH )) or (resid 131 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or (resid 132 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 133 and ( \ name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 134 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 135 and (name N or name CA or name C or name O or name CB or n \ ame CG or name SD or name CE )) or (resid 136 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 13 \ 7 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2) \ ) or (resid 138 through 139 and (name N or name CA or name C or name O or name C \ B or name CG1 or name CG2)) or (resid 140 and (name N or name CA or name C or na \ me O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or \ (resid 141 and (name N or name CA or name C or name O or name CB or name OG )) o \ r (resid 142 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 143 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2) \ ) or (resid 144 and (name N or name CA or name C or name O or name CB or name CG \ 1 or name CG2 or name CD1)) or (resid 145 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 146 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 147 \ and (name N or name CA or name C or name O or name CB or name OG )) or (resid 1 \ 48 and (name N or name CA or name C or name O )) or (resid 149 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 150 and (name N or name CA or name C or name O or name CB or name SG )) or ( \ resid 151 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name OE1 or name NE2)) or (resid 152 and (name N or name CA or name C o \ r name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 153 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ )) or (resid 154 and (name N or name CA or name C or name O or name CB or name C \ G or name OD1 or name ND2)) or (resid 155 and (name N or name CA or name C or na \ me O or name CB or name SG )) or (resid 156 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 157 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD )) or (resid 158 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 159 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or (resid 160 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (r \ esid 161 and (name N or name CA or name C or name O )) or (resid 162 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 163 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2)) or (resid 164 and (name N or name CA or name C or name O or name C \ B or name CG or name OD1 or name OD2)) or (resid 165 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or nam \ e CE2 or name CZ )) or (resid 166 and (name N or name CA or name C or name O or \ name CB or name OG1 or name CG2)) or (resid 167 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid \ 168 and (name N or name CA or name C or name O or name CB or name OG1 or name CG \ 2)) or (resid 169 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name OE1 or name NE2)) or (resid 170 and (name N or name CA or \ name C or name O or name CB or name CG or 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name NZ )) or (resid 180 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2)) or (resid 181 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 182 and (name N or name CA or name C or name O or name CB )) o \ r (resid 183 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 184 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name CE or name NZ )) or (resid 185 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD1 or name CD \ 2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 186 and (name N or \ name CA or name C or name O or name CB )) or (resid 187 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 188 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name OE2)) or (resid 189 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name OD2)) or (resid 190 through 191 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name OE2)) or (resid 192 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or nam \ e OH )) or (resid 193 and (name N or name CA or name C or name O or name CB )) o \ r (resid 194 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 195 and (name N or name CA or name C or name O \ or name CB or name CG or name CD )) or (resid 196 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name CE or name NZ )) or (resi \ d 197 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 198 and (name N or name CA or name C or name O )) or \ (resid 199 and (name N or name CA or name C or name O or name CB or 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or \ name OG )) or (resid 210 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD1 or name CD2)) or (resid 211 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 212 and (name N or na \ me CA or name C or name O or name CB or name SG )) or (resid 213 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 214 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or \ name CD1)) or (resid 215 and (name N or name CA or name C or name O or name CB o \ r name OG )) or (resid 216 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid \ 217 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name OD2)) or (resid 218 through 219 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 220 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name NE or nam \ e CZ or name NH1 or name NH2)) or (resid 221 and (name N or name CA or name C or \ name O or name CB or name CG or name CD )) or (resid 222 and (name N or name CA \ or name C or name O or name CB )) or (resid 223 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 224 and (name N or nam \ e CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name C \ E1 or name NE2)) or (resid 225 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2 or name CD1)) or (resid 226 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 22 \ 7 through 228 and (name N or name CA or name C or name O or name CB or name CG o \ r name OD1 or name OD2)) or (resid 229 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 230 and (name N or n \ ame CA or name C or name O or name CB or name OG )) or (resid 231 and (name N or \ name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or \ (resid 232 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid \ 233 and (name N or name CA or name C or name O or name CB )) or (resid 234 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2 or name CE1 or name CE2 or name CZ )) or (resid 235 and (name N or name CA o \ r name C or name O or name CB or name OG1 or name CG2)) or (resid 236 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 237 and (name N or name CA or name C or name O or name CB )) or (resi \ d 238 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name OE2)) or (resid 239 and (name N or name CA or name C or na \ me O or name CB or name OG1 or name CG2)) or (resid 240 through 241 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) o \ r (resid 242 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 243 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2) \ ) or (resid 244 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name OD2)) or (resid 245 and (name N or name CA or name C or nam \ e O or name CB or name CG1 or name CG2)) or (resid 246 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 247 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 248 and (name \ N or name CA or name C or name O )) or (resid 249 and (name N or name CA or nam \ e C or name O or name CB or name OG )) or (resid 250 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or nam \ e CE2 or name CZ )) or (resid 251 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 252 and (name N or name \ CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 253 and (n \ ame N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (re \ sid 254 and (name N or name CA or name C or name O or name CB or name OG )) or ( \ resid 255 and (name N or name CA or name C or name O or name CB or name CG or na \ me OD1 or name ND2)) or (resid 256 and (name N or name CA or name C or name O or \ name CB or name CG or name SD or name CE )) or (resid 257 and (name N or name C \ A or name C or name O )) or (resid 258 and (name N or name CA or name C or name \ O or name CB or name SG )) or (resid 259 and (name N or name CA or name C or nam \ e O or name CB or name CG1 or name CG2)) or (resid 260 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name NE or name CZ or name \ NH1 or name NH2)) or (resid 261 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2)) or (resid 262 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2)) or (resid 263 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name CE o \ r name NZ )) or (resid 264 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 265 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ )) or (resid 266 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2)) or (resid 267 through 269 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 270 and (name N or name CA or name C or name O or name CB or name CG or name CD \ )) or (resid 271 and (name N or name CA or name C or name O or name CB or name C \ G or name OD1 or name ND2)) or (resid 272 and (name N or name CA or name C or na \ me O )) or (resid 273 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 2 \ 74 through 275 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name CE or name NZ )) or (resid 276 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name NE or name CZ or name NH1 \ or name NH2)) or (resid 277 and (name N or name CA or name C or name O or name C \ B or name OG1 or name CG2)) or (resid 278 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1)) or (resid 279 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ or name OH )) or (resid 280 and (name N or name \ CA or name C or name O or name CB )) or (resid 281 through 282 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD )) or (resid 283 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ CE or name NZ )) or (resid 284 through 285 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2 or name CD1)) or (resid 286 and (name N \ or name CA or name C or name O or name CB )) or (resid 287 and (name N or name \ CA or name C or name O or name CB or name OG )) or (resid 288 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name C \ E1 or name CE2 or name CZ )) or (resid 289 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD )) or (resid 290 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 291 \ and (name N or name CA or name C or name O or name CB or name SG )) or (resid 2 \ 92 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 293 through 294 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2)) or (resid 295 and (name N or name CA or name C or name O or nam \ e CB or name OG1 or name CG2)) or (resid 296 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 297 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 298 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name CE \ or name NZ )) or (resid 299 and (name N or name CA or name C or name O or name C \ B or name OG )) or (resid 300 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name ND2)) or (resid 301 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 302 \ and (name N or name CA or name C or name O )) or (resid 303 and (name N or name \ CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE \ 1 or name NE2)) or (resid 304 and (name N or name CA or name C or name O or name \ CB or name OG1 or name CG2)) or (resid 305 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name OD2)) or (resid 306 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) \ or (resid 307 and (name N or name CA or name C or name O or name CB or name CG \ or name CD )) or (resid 308 and (name N or name CA or name C or name O or name C \ B or name CG1 or name CG2 or name CD1)) or (resid 309 and (name N or name CA or \ name C or name O or name CB )) or (resid 310 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 311 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name OE1 or \ name NE2)) or (resid 312 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2)) or (resid 313 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ )) or (resid 314 and (name N or name CA or name C or name O or name CB or na \ me CG1 or name CG2 or name CD1)) or (resid 315 and (name N or name CA or name C \ or name O or name CB or name OG )) or (resid 316 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name NE or name CZ or name NH1 o \ r name NH2)) or (resid 317 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2)) or (resid 318 through 319 and (name N or name CA or n \ ame C or name O )) or (resid 320 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or \ name CZ2 or name CZ3 or name CH2)) or (resid 321 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 322 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name NE2)) or (resid 323 and (name N or name CA or name C or name O or nam \ e CB or name OG )) or (resid 324 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name OE1 or name NE2)) or (resid 325 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name CE or n \ ame NZ )) or (resid 326 and (name N or name CA or name C or name O or name CB or \ name SG )) or (resid 327 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (res \ id 328 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 329 and (name N or name CA or name C or n \ ame O or name CB or name CG or name OD1 or name ND2)) or (resid 330 through 331 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or \ name CD1)) or (resid 332 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 333 through 334 and (name N or na \ me CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 335 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2)) or (resid 336 through 337 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name CE or name NZ )) or (resid 338 through 339 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ )) or (resid 340 and (name N or nam \ e CA or name C or name O or name CB or name OG )) or (resid 341 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ OE2)) or (resid 342 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 343 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name CE or name NZ )) or (resid 344 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or na \ me NH1 or name NH2)) or (resid 345 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 346 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resi \ d 347 and (name N or name CA or name C or name O or name CB or name SG )) or (re \ sid 348 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 349 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 350 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 351 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 352 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2 or name CD1)) or (resid 353 and (name N or \ name CA or name C or name O or name CB or name CG or name CD )) or (resid 354 an \ d (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or n \ ame CD1)) or (resid 355 and (name N or name CA or name C or name O or name CB )) \ or (resid 356 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 357 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 358 through 359 and (name N or name CA or name C or name O or n \ ame CB or name OG )) or (resid 360 and (name N or name CA or name C or name O or \ name CB or name CG or name SD or name CE )) or (resid 361 and (name N or name C \ A or name C or name O or name CB )) or (resid 362 and (name N or name CA or name \ C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 363 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2)) or (resid 364 and (name N or name CA or name C or name O or name CB or nam \ e CG or name OD1 or name ND2)) or (resid 365 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 366 and (name \ N or name CA or name C or name O or name CB )) or (resid 367 through 368 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name OE2)) or (resid 369 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name ND2)) or (resid 370 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 371 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 372 and (name N or name CA or name C or name O o \ r name CB or name OG )) or (resid 373 through 374 and (name N or name CA or name \ C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 375 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name OE2)) or (resid 376 and (name N or name CA or name C or name O or nam \ e CB or name CG or name OD1 or name OD2)) or (resid 377 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or \ (resid 378 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 379 and (name N or name CA or name C or name O \ )) or (resid 380 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name OE1 or name NE2)) or (resid 381 through 382 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or nam \ e CE1 or name CE2 or name CZ or name OH )) or (resid 383 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name CE or name NZ )) or \ (resid 384 and (name N or name CA or name C or name O or name CB or name CG or \ name OD1 or name ND2)) or (resid 385 and (name N or name CA or name C or name O \ or 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name C or name O or name CB )) or (resid 396 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or ( \ resid 397 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD1 or name CD2)) or (resid 398 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name OD2)) or (resid 399 and (name N or name \ CA or name C or name O or name CB or name SG )) or (resid 400 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name C \ E1 or name CE2 or name CZ )) or (resid 401 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 402 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 403 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name OD2)) or (resid 404 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name ND2)) or (resid 405 and (name N or name CA or name \ C or name O or name CB or name OG )) or (resid 406 and (name N or name CA or na \ me C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name \ NE2)) or (resid 407 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 40 \ 8 through 409 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2 or name CD1)) or (resid 410 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name OD2)) or (resid 411 and (name N or \ name CA or name C or name O or name CB or name CG or name CD )) or (resid 412 an \ d (name N or name CA or name C or name O or name CB or name CG or name OD1 or na \ me ND2)) or (resid 413 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 414 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 415 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name CE or name NZ )) or (resid 416 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 417 and ( \ name N or name CA or name C or name O or name CB or name CG1 or name CG2 or name \ CD1)) or (resid 418 through 419 and (name N or name CA or name C or name O or n \ ame CB or name OG1 or name CG2)) or (resid 420 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name ND2)) or (resid 421 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD \ 1)) or (resid 422 and (name N or name CA or name C or name O or name CB or name \ OG1 or name CG2)) or (resid 423 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name ND2)) or (resid 424 through 425 and (name N \ or name CA or name C or name O or 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or name CD2)) or (resid 435 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name NE2)) or (resid 436 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (r \ esid 437 through 438 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) o \ r (resid 439 and (name N or name CA or name C or name O )) or (resid 440 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD1 or name CD \ 2 or name CE1 or name CE2 or name CZ )) or (resid 441 and (name N or name CA or \ name C or name O or name CB )) or (resid 442 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 443 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 444 and (name N or name CA or name C or name 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or (resid 462 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name OE1 or name OE2)) or (resid 463 and (name N or name CA or name \ C or name O or name CB or name OG1 or name CG2)) or (resid 464 and (name N or n \ ame CA or name C or name O or name CB or name OG )) or (resid 465 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or na \ me CE1 or name CE2 or name CZ )) or (resid 466 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name ND2)) or (resid 467 and (nam \ e N or name CA or name C or name O or name CB or name SG )) or (resid 468 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 469 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name NE2)) or (resid 470 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or ( \ resid 471 and (name N or name CA or name C or name O )) or (resid 472 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1) \ ) or (resid 473 and (name N or name CA or name C or name O or name CB or name OG \ 1 or name CG2)) or (resid 474 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2)) or (resid 475 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 476 \ and (name N or name CA or name C or name O or name CB )) or (resid 477 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 478 and (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (res \ id 479 through 480 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 481 and (name N or name CA or name C or \ name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) o \ r (resid 482 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 483 through 484 and (name N or name CA or name C or name O or name CB \ or name OG1 or name CG2)) or (resid 485 through 486 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 487 an \ d (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 488 and (name N or name CA or name C or name O )) or (resid 489 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name CE o \ r name NZ )) or (resid 490 and (name N or name CA or name C or name O or name CB \ )) or (resid 491 and (name N or name CA or name C or name O or name CB or name \ OG1 or name CG2)) or (resid 492 and (name N or name CA or name C or name O or na \ me CB or name CG or name SD or name CE )) or (resid 493 and (name N or name CA o \ r name C or name O or name CB or name CG1 or name CG2)) or (resid 494 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name NE or \ name CZ or name NH1 or name NH2)) or (resid 495 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 \ or name CZ )) or (resid 496 and (name N or name CA or name C or name O or name \ CB )) or (resid 497 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 498 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name CE or name NZ )) or (resid 499 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ or name OH )) or (resid 500 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 501 and (n \ ame N or name CA or name C or name O )) or (resid 502 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 503 \ and (name N or name CA or name C or name O or name CB or name CG or name ND1 or \ name CD2 or name CE1 or name NE2)) or (resid 504 through 505 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resi \ d 506 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name OE2)) or (resid 507 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1)) or (resid 508 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) o \ r (resid 509 and (name N or name CA or name C or name O or name CB or name SG )) \ or (resid 510 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2)) or (resid 511 and (name N or name CA or name C or name \ O or name CB or name OG )) or (resid 512 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 513 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 514 \ and (name N or name CA or name C or name O or name CB or name OG )) or (resid 5 \ 15 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 516 and (name N or name CA or name C or name O or name C \ B or name OG )) or (resid 517 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (re \ sid 518 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 519 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2)) or (resid 520 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 521 and (name N or name CA or name C or name O or name CB or name OG ) \ ) or (resid 522 and (name N or name CA or name C or name O or name CB or name OG \ 1 or name CG2)) or (resid 523 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 524 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name CE or name NZ )) or (resid 525 through 526 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or \ name CD1)) or (resid 527 and (name N or name CA or name C or name O )) or (resid \ 528 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 529 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or na \ me CD1)) or (resid 530 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 531 \ and (name N or name CA or name C or name O or name CB )) or (resid 532 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name CE o \ r name NZ )) or (resid 533 and (name N or name CA or name C or name O or name CB \ or name SG )) or (resid 534 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name OE1 or name OE2)) or (resid 535 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or ( \ resid 536 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2)) or (resid 537 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 538 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 539 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name C \ E1 or name CE2 or name CZ or name OH )) or (resid 540 and (name N or name CA or \ name C or name O or name CB )) or (resid 541 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 542 and (name N or name CA or name C \ or name O or name CB or name CG or name CD )) or (resid 543 and (name N or name \ CA or name C or name O or name CB )) or (resid 544 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 545 and (name N or \ name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or \ (resid 546 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 547 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ )) or (resid 548 and (name N or name CA or name C or name O or name CB )) or (re \ sid 549 and (name N or name CA or name C or name O or name CB or name CG or name \ ND1 or name CD2 or name CE1 or name NE2)) or (resid 550 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 55 \ 1 and (name N or name CA or name C or name O or name CB or name CG or name OD1 o \ r name OD2)) or (resid 552 and (name N or name CA or name C or name O or name CB \ or name OG )) or (resid 553 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 554 through 555 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or \ (resid 556 and (name N or name CA or name C or name O or name CB or name CG or \ name OD1 or name OD2)) or (resid 557 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 558 and (name N or name CA or nam \ e C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 559 and \ (name N or name CA or name C or name O or name CB )) or (resid 560 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 561 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name OE1 or name NE2)) or (resid 562 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name OD2)) or (resid 563 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD )) or (resi \ d 564 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name OE2)) or (resid 565 and (name N or name CA or name C or na \ me O or name CB )) or (resid 566 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2 or name CD1)) or (resid 567 and (name N or name C \ A or name C or name O or name CB or name CG or name CD or name CE or name NZ )) \ or (resid 568 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 569 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 570 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name C \ E or name NZ )) or (resid 571 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 572 and (name N or name CA or name C or name O or na \ me CB or name CG1 or name CG2 or name CD1)) or (resid 573 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 5 \ 74 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 575 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ OE2)) or (resid 576 and (name N or name CA or name C or name O or name CB or nam \ e CG or name SD or name CE )) or (resid 577 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 578 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 579 \ through 580 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 581 through 582 and (name N or name CA or name \ C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 583 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2 or name CE1 or name CE2 or name CZ )) or (resid 584 and (name N or name CA o \ r name C or name O or name CB or name OG1 or name CG2)) or (resid 585 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 o \ r name CE1 or name CE2 or name CZ )) or (resid 586 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name CE or name NZ )) or (resi \ d 587 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 588 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD )) or (resid 589 \ and (name N or name CA or name C or name O )) or (resid 590 through 591 and (nam \ e N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (resi \ d 592 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 593 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 594 \ and (name N or name CA or name C or name O )) or (resid 595 and (name N or name \ CA or name C or name O or name CB or name OG )) or (resid 596 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 597 thr \ ough 598 and (name N or name CA or name C or name O or name CB or name CG or nam \ e OD1 or name ND2)) or (resid 599 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 600 and (name N or name \ CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid \ 601 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name ND2)) or (resid 602 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 603 and (name N or name CA or name C or \ name O or name CB or name CG or name CD )) or (resid 604 through 605 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 606 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ )) or (resid 607 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name NE or name CZ or name NH \ 1 or name NH2)) or (resid 608 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 609 and (name N or name CA or name C or name O or na \ me CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 610 \ and (name N or name CA or name C or name O or name CB or name CG or name SD or \ name CE )) or (resid 611 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 6 \ 12 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 613 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ OE2)) or (resid 614 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2 or name CD1)) or (resid 615 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2)) or (resid 616 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 617 and (name N or name CA or name C or name O or name CB or name CG or name CD \ )) or (resid 618 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2)) or (resid 619 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD )) or (resid 620 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 621 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 6 \ 22 and (name N or name CA or name C or name O or name CB )) or (resid 623 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name NE2)) or (resid 624 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (re \ sid 625 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2)) or (resid 626 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or \ (resid 627 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2 or name CD1)) or (resid 628 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ \ )) or (resid 629 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name OE1 or name NE2)) or (resid 630 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2 or name NE1 or na \ me CE2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 631 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ or name OH )) or (resid 632 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 633 through 634 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 635 and (name N or name CA or name C or name O or name CB or n \ ame CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 636 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name OE1 o \ r name OE2)) or (resid 637 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 638 and (name N or name CA or na \ me C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 639 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ NE or name CZ or name NH1 or name NH2)) or (resid 640 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 641 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) \ or (resid 642 through 643 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name NE2)) or (resid 644 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name CE or name NZ \ )) or (resid 645 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2)) or (resid 646 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD )) or (resid 647 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 648 and (name N or name CA \ or name C or name O or name CB or name OG )) or (resid 649 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ or name OH )) or (resid 650 and (name N or name CA or na \ me C or name O or name CB or name CG or name SD or name CE )) or (resid 651 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 652 and (name N or name CA or name C or name O or name CB or na \ me CG or name OD1 or name ND2)) or (resid 653 and (name N or name CA or name C o \ r name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 654 and (nam \ e N or name CA or name C or name O or name CB or name OG )) or (resid 655 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2 or name CE1 or name CE2 or name CZ )) or (resid 656 through 657 and (name N o \ r name CA or name C or name O or name CB or name OG )) or (resid 658 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 659 through 660 and (name N or name CA or name C or name O or name CB \ or name OG )) or (resid 661 and (name N or name CA or name C or name O or name C \ B or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name \ OH )) or (resid 662 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 663 and (name N or name CA or name C or name O or name CB )) o \ r (resid 664 and (name N or name CA or name C or name O )) or (resid 665 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD1 or name CD \ 2)) or (resid 666 and (name N or name CA or name C or name O or name CB or name \ OG1 or name CG2)) or (resid 667 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD )) or (resid 668 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2)) or (resid 669 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 670 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2 or name CD1)) or (resid 671 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name CE or name NZ )) or (resid 672 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 673 an \ d (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or n \ ame CD1)) or (resid 674 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2)) or (resid 675 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 676 and (n \ ame N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (re \ sid 677 and (name N or name CA or name C or name O or name CB )) or (resid 678 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me NE or name CZ or name NH1 or name NH2)) or (resid 679 and (name N or name CA \ or name C or name O or name CB or name CG or name SD or name CE )) or (resid 680 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 681 and (name N or name CA or name C or name O or name CB )) or (resi \ d 682 and (name N or name CA or name C or name O or name CB or name OG1 or name \ CG2)) or (resid 683 and (name N or name CA or name C or name O or name CB )) or \ (resid 684 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name NE or name CZ or name NH1 or name NH2)) or (resid 685 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 686 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name C \ E2 or name CZ or name OH )) or (resid 687 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 688 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name OE2)) or (resid 689 and (name N or name CA or name C or name O or \ name CB or name OG )) or (resid 690 through 691 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 6 \ 92 and (name N or name CA or name C or name O or name CB or name SG )) or (resid \ 693 and (name N or name CA or name C or name O )) or (resid 694 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or nam \ e NE1 or name CE2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 69 \ 5 and (name N or name CA or name C or name O or name CB or name CG or name CD1 o \ r name CD2)) or (resid 696 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 697 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 698 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 699 an \ d (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or n \ ame CD1)) or (resid 700 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 701 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 702 and ( \ name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (r \ esid 703 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD or name OE1 or name NE2)) or (resid 704 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 705 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name OD2)) or (resid 706 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 707 and (name N or name CA or nam \ e C or name O or name CB or name OG )) or (resid 708 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name CE or name NZ )) or (re \ sid 709 and (name N or name CA or name C or name O or name CB )) or (resid 710 a \ nd (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) o \ r (resid 711 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 712 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name CE or name NZ )) or (resid 713 and (name N or name CA or name \ C or name O or name CB )) or (resid 714 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name NE or name CZ or name NH1 or name N \ H2)) or (resid 715 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 716 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 717 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ )) or (resid 718 and (name N or name \ CA or name C or name O or name CB or name OG )) or (resid 719 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 720 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 721 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or \ name CD1)) or (resid 722 and (name N or name CA or name C or name O )) or resid \ 723 through 1030 or resid 1601)) selection = (chain 'F' and (resid 1 through 15 or resid 17 through 1030 or resid 1101)) } 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=0.47 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.990 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: 0.990 Extract box with map and model: 7.900 Check model and map are aligned: 0.880 Set scattering table: 0.540 Process input model: 211.490 Find NCS groups from input model: 3.800 Set up NCS constraints: 0.330 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: 0.020 Load rotamer database and sin/cos tables:2.520 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 229.460 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8201 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 : 0.003 0.052 45070 Z= 0.191 Angle : 0.649 19.357 61077 Z= 0.352 Chirality : 0.045 1.512 6950 Planarity : 0.004 0.073 7818 Dihedral : 16.919 89.305 17110 Min Nonbonded Distance : 1.850 Molprobity Statistics. All-atom Clashscore : 32.65 Ramachandran Plot: Outliers : 0.16 % Allowed : 7.90 % Favored : 91.93 % Rotamer: Outliers : 0.32 % Allowed : 25.84 % Favored : 73.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -1.02 (0.11), residues: 5544 helix: 0.32 (0.11), residues: 2041 sheet: -1.20 (0.18), residues: 770 loop : -1.26 (0.12), residues: 2733 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP F 389 HIS 0.006 0.001 HIS E 483 PHE 0.031 0.001 PHE F 717 TYR 0.014 0.001 TYR D 446 ARG 0.008 0.000 ARG C 469 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 491 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 476 time to evaluate : 5.180 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 798 GLU cc_start: 0.9208 (mt-10) cc_final: 0.8995 (tt0) REVERT: C 247 TYR cc_start: 0.8669 (m-80) cc_final: 0.8236 (t80) REVERT: B 153 LEU cc_start: 0.9328 (tp) cc_final: 0.9055 (tt) REVERT: D 360 MET cc_start: 0.9209 (tpp) cc_final: 0.8592 (mpp) outliers start: 15 outliers final: 13 residues processed: 485 average time/residue: 1.0595 time to fit residues: 843.2547 Evaluate side-chains 476 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 463 time to evaluate : 5.210 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 508 MET Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 469 ARG Chi-restraints excluded: chain E residue 448 THR Chi-restraints excluded: chain E residue 452 ILE Chi-restraints excluded: chain E residue 544 ASN Chi-restraints excluded: chain E residue 547 TRP Chi-restraints excluded: chain F residue 600 ASP Chi-restraints excluded: chain F residue 827 VAL Chi-restraints excluded: chain B residue 631 TYR Chi-restraints excluded: chain B residue 779 THR Chi-restraints excluded: chain B residue 804 MET Chi-restraints excluded: chain D residue 267 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 555 random chunks: chunk 468 optimal weight: 20.0000 chunk 420 optimal weight: 2.9990 chunk 233 optimal weight: 8.9990 chunk 143 optimal weight: 9.9990 chunk 283 optimal weight: 9.9990 chunk 224 optimal weight: 20.0000 chunk 435 optimal weight: 20.0000 chunk 168 optimal weight: 6.9990 chunk 264 optimal weight: 8.9990 chunk 323 optimal weight: 10.0000 chunk 504 optimal weight: 0.8980 overall best weight: 5.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 820 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 967 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1024 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 725 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 758 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 597 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 642 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 697 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8259 moved from start: 0.0577 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 45070 Z= 0.292 Angle : 0.614 19.816 61077 Z= 0.331 Chirality : 0.044 1.563 6950 Planarity : 0.004 0.074 7818 Dihedral : 9.513 89.274 6303 Min Nonbonded Distance : 1.816 Molprobity Statistics. All-atom Clashscore : 38.84 Ramachandran Plot: Outliers : 0.14 % Allowed : 9.78 % Favored : 90.07 % Rotamer: Outliers : 2.22 % Allowed : 25.45 % Favored : 72.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -1.25 (0.11), residues: 5544 helix: 0.11 (0.11), residues: 2034 sheet: -1.29 (0.18), residues: 813 loop : -1.37 (0.12), residues: 2697 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP F 694 HIS 0.008 0.001 HIS C 483 PHE 0.036 0.002 PHE F 339 TYR 0.015 0.001 TYR F 528 ARG 0.006 0.000 ARG C 852 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 550 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 441 time to evaluate : 5.449 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 247 TYR cc_start: 0.8688 (m-80) cc_final: 0.8302 (t80) REVERT: B 153 LEU cc_start: 0.9445 (tp) cc_final: 0.9181 (tt) REVERT: D 114 MET cc_start: 0.1374 (ppp) cc_final: 0.0873 (ppp) outliers start: 109 outliers final: 77 residues processed: 525 average time/residue: 1.0164 time to fit residues: 877.8486 Evaluate side-chains 508 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 431 time to evaluate : 5.134 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 508 MET Chi-restraints excluded: chain A residue 509 GLU Chi-restraints excluded: chain A residue 548 ASP Chi-restraints excluded: chain A residue 560 GLN Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 679 THR Chi-restraints excluded: chain A residue 760 ILE Chi-restraints excluded: chain A residue 969 ASP Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 396 THR Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain C residue 469 ARG Chi-restraints excluded: chain C residue 513 PHE Chi-restraints excluded: chain C residue 522 ILE Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain C residue 596 GLU Chi-restraints excluded: chain C residue 636 GLU Chi-restraints excluded: chain C residue 641 SER Chi-restraints excluded: chain C residue 649 THR Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 676 SER Chi-restraints excluded: chain C residue 874 LEU Chi-restraints excluded: chain C residue 897 ASP Chi-restraints excluded: chain C residue 926 HIS Chi-restraints excluded: chain E residue 293 SER Chi-restraints excluded: chain E residue 350 LEU Chi-restraints excluded: chain E residue 366 GLN Chi-restraints excluded: chain E residue 369 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 448 THR Chi-restraints excluded: chain E residue 452 ILE Chi-restraints excluded: chain E residue 459 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 544 ASN Chi-restraints excluded: chain E residue 547 TRP Chi-restraints excluded: chain E residue 709 LEU Chi-restraints excluded: chain E residue 960 LEU Chi-restraints excluded: chain F residue 5 LEU Chi-restraints excluded: chain F residue 47 CYS Chi-restraints excluded: chain F residue 55 CYS Chi-restraints excluded: chain F residue 75 PHE Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 335 LEU Chi-restraints excluded: chain F residue 352 ILE Chi-restraints excluded: chain F residue 483 THR Chi-restraints excluded: chain F residue 537 LEU Chi-restraints excluded: chain F residue 600 ASP Chi-restraints excluded: chain F residue 614 ILE Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 ILE Chi-restraints excluded: chain F residue 719 VAL Chi-restraints excluded: chain F residue 827 VAL Chi-restraints excluded: chain F residue 982 TRP Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 215 SER Chi-restraints excluded: chain B residue 459 ASN Chi-restraints excluded: chain B residue 482 SER Chi-restraints excluded: chain B residue 573 ASN Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 627 ILE Chi-restraints excluded: chain B residue 779 THR Chi-restraints excluded: chain B residue 897 LEU Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain D residue 376 ASP Chi-restraints excluded: chain D residue 509 CYS Chi-restraints excluded: chain D residue 593 VAL Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 635 HIS Chi-restraints excluded: chain D residue 666 THR Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 856 GLN Chi-restraints excluded: chain D residue 884 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 555 random chunks: chunk 280 optimal weight: 0.9990 chunk 156 optimal weight: 40.0000 chunk 419 optimal weight: 3.9990 chunk 343 optimal weight: 20.0000 chunk 139 optimal weight: 4.9990 chunk 504 optimal weight: 3.9990 chunk 545 optimal weight: 8.9990 chunk 449 optimal weight: 20.0000 chunk 500 optimal weight: 6.9990 chunk 172 optimal weight: 4.9990 chunk 405 optimal weight: 8.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 820 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 967 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1024 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 725 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 758 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 597 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 642 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 697 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8240 moved from start: 0.0700 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 45070 Z= 0.209 Angle : 0.569 19.952 61077 Z= 0.305 Chirality : 0.044 1.579 6950 Planarity : 0.004 0.071 7818 Dihedral : 9.264 89.702 6296 Min Nonbonded Distance : 1.842 Molprobity Statistics. All-atom Clashscore : 34.89 Ramachandran Plot: Outliers : 0.14 % Allowed : 8.99 % Favored : 90.87 % Rotamer: Outliers : 2.68 % Allowed : 25.29 % Favored : 72.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -1.05 (0.11), residues: 5544 helix: 0.33 (0.11), residues: 2038 sheet: -1.22 (0.18), residues: 786 loop : -1.29 (0.12), residues: 2720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP F 694 HIS 0.006 0.001 HIS E 483 PHE 0.021 0.001 PHE F 717 TYR 0.014 0.001 TYR E1016 ARG 0.004 0.000 ARG E 855 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 585 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 453 time to evaluate : 5.209 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 966 LEU cc_start: 0.9330 (mm) cc_final: 0.9088 (pp) REVERT: C 247 TYR cc_start: 0.8640 (m-80) cc_final: 0.8233 (t80) REVERT: C 314 PHE cc_start: 0.9232 (OUTLIER) cc_final: 0.7876 (m-80) REVERT: F 547 LEU cc_start: 0.9526 (mm) cc_final: 0.9279 (mm) REVERT: B 153 LEU cc_start: 0.9406 (tp) cc_final: 0.9123 (tt) REVERT: B 750 MET cc_start: 0.9523 (tpt) cc_final: 0.9076 (tpp) REVERT: B 804 MET cc_start: 0.2511 (tpt) cc_final: 0.2267 (tpt) REVERT: D 114 MET cc_start: 0.1496 (ppp) cc_final: 0.0999 (ppp) REVERT: D 380 GLN cc_start: 0.9084 (pp30) cc_final: 0.8620 (pt0) REVERT: D 479 LEU cc_start: 0.9668 (tt) cc_final: 0.9466 (mp) outliers start: 132 outliers final: 102 residues processed: 557 average time/residue: 0.9548 time to fit residues: 873.9309 Evaluate side-chains 543 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 440 time to evaluate : 5.096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 387 SER Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 483 HIS Chi-restraints excluded: chain A residue 509 GLU Chi-restraints excluded: chain A residue 548 ASP Chi-restraints excluded: chain A residue 560 GLN Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 647 ILE Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 312 LEU Chi-restraints excluded: chain C residue 314 PHE Chi-restraints excluded: chain C residue 396 THR Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain C residue 434 ILE Chi-restraints excluded: chain C residue 469 ARG Chi-restraints excluded: chain C residue 513 PHE Chi-restraints excluded: chain C residue 522 ILE Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain C residue 585 ASN Chi-restraints excluded: chain C residue 596 GLU Chi-restraints excluded: chain C residue 656 LEU Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 676 SER Chi-restraints excluded: chain C residue 707 ASP Chi-restraints excluded: chain C residue 874 LEU Chi-restraints excluded: chain C residue 884 ASP Chi-restraints excluded: chain C residue 926 HIS Chi-restraints excluded: chain C residue 974 THR Chi-restraints excluded: chain C residue 979 SER Chi-restraints excluded: chain C residue 993 LEU Chi-restraints excluded: chain E residue 293 SER Chi-restraints excluded: chain E residue 312 LEU Chi-restraints excluded: chain E residue 366 GLN Chi-restraints excluded: chain E residue 369 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 452 ILE Chi-restraints excluded: chain E residue 459 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 547 TRP Chi-restraints excluded: chain E residue 548 ASP Chi-restraints excluded: chain E residue 604 ASP Chi-restraints excluded: chain E residue 709 LEU Chi-restraints excluded: chain E residue 737 TYR Chi-restraints excluded: chain E residue 928 TRP Chi-restraints excluded: chain E residue 948 SER Chi-restraints excluded: chain E residue 960 LEU Chi-restraints excluded: chain E residue 993 LEU Chi-restraints excluded: chain E residue 994 LEU Chi-restraints excluded: chain F residue 5 LEU Chi-restraints excluded: chain F residue 18 ILE Chi-restraints excluded: chain F residue 47 CYS Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 55 CYS Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 104 LEU Chi-restraints excluded: chain F residue 138 VAL Chi-restraints excluded: chain F residue 234 PHE Chi-restraints excluded: chain F residue 357 ASP Chi-restraints excluded: chain F residue 483 THR Chi-restraints excluded: chain F residue 505 LEU Chi-restraints excluded: chain F residue 550 LEU Chi-restraints excluded: chain F residue 600 ASP Chi-restraints excluded: chain F residue 614 ILE Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 827 VAL Chi-restraints excluded: chain F residue 894 ASP Chi-restraints excluded: chain F residue 982 TRP Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 59 ASP Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 235 THR Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 460 ILE Chi-restraints excluded: chain B residue 482 SER Chi-restraints excluded: chain B residue 573 ASN Chi-restraints excluded: chain B residue 575 GLU Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 627 ILE Chi-restraints excluded: chain B residue 632 LEU Chi-restraints excluded: chain B residue 654 SER Chi-restraints excluded: chain B residue 760 SER Chi-restraints excluded: chain B residue 779 THR Chi-restraints excluded: chain B residue 897 LEU Chi-restraints excluded: chain D residue 115 ASP Chi-restraints excluded: chain D residue 243 LEU Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain D residue 376 ASP Chi-restraints excluded: chain D residue 388 VAL Chi-restraints excluded: chain D residue 412 ASN Chi-restraints excluded: chain D residue 593 VAL Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 776 THR Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 855 SER Chi-restraints excluded: chain D residue 856 GLN Chi-restraints excluded: chain D residue 884 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 555 random chunks: chunk 498 optimal weight: 3.9990 chunk 379 optimal weight: 9.9990 chunk 262 optimal weight: 30.0000 chunk 55 optimal weight: 40.0000 chunk 240 optimal weight: 0.1980 chunk 339 optimal weight: 20.0000 chunk 506 optimal weight: 7.9990 chunk 536 optimal weight: 9.9990 chunk 264 optimal weight: 20.0000 chunk 480 optimal weight: 5.9990 chunk 144 optimal weight: 3.9990 overall best weight: 4.4388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 820 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 967 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1024 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 725 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 758 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 265 ASN ** E 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 597 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 642 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 324 GLN ** B 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8255 moved from start: 0.0929 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 45070 Z= 0.237 Angle : 0.574 20.155 61077 Z= 0.309 Chirality : 0.044 1.596 6950 Planarity : 0.004 0.070 7818 Dihedral : 9.129 85.918 6290 Min Nonbonded Distance : 1.824 Molprobity Statistics. All-atom Clashscore : 37.20 Ramachandran Plot: Outliers : 0.14 % Allowed : 9.78 % Favored : 90.07 % Rotamer: Outliers : 3.49 % Allowed : 25.03 % Favored : 71.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -1.07 (0.11), residues: 5544 helix: 0.32 (0.11), residues: 2042 sheet: -1.22 (0.18), residues: 791 loop : -1.32 (0.12), residues: 2711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP F 694 HIS 0.007 0.001 HIS C 483 PHE 0.021 0.001 PHE F 234 TYR 0.012 0.001 TYR F 528 ARG 0.005 0.000 ARG E 855 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 618 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 446 time to evaluate : 5.258 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 798 GLU cc_start: 0.8703 (tt0) cc_final: 0.8177 (tt0) REVERT: A 966 LEU cc_start: 0.9337 (mm) cc_final: 0.9093 (pp) REVERT: C 247 TYR cc_start: 0.8621 (m-80) cc_final: 0.8233 (t80) REVERT: C 314 PHE cc_start: 0.9206 (OUTLIER) cc_final: 0.7771 (m-80) REVERT: F 547 LEU cc_start: 0.9547 (mm) cc_final: 0.9294 (mm) REVERT: B 153 LEU cc_start: 0.9417 (tp) cc_final: 0.9146 (tt) REVERT: B 635 HIS cc_start: 0.9062 (OUTLIER) cc_final: 0.8415 (t70) REVERT: B 750 MET cc_start: 0.9526 (tpt) cc_final: 0.9084 (tpp) REVERT: B 804 MET cc_start: 0.2654 (tpt) cc_final: 0.2352 (tpt) REVERT: D 114 MET cc_start: 0.1624 (ppp) cc_final: 0.1208 (ppp) REVERT: D 326 CYS cc_start: 0.9657 (OUTLIER) cc_final: 0.9407 (p) REVERT: D 360 MET cc_start: 0.8992 (tpp) cc_final: 0.8615 (mpp) REVERT: D 380 GLN cc_start: 0.9124 (pp30) cc_final: 0.8649 (pt0) REVERT: D 479 LEU cc_start: 0.9676 (tt) cc_final: 0.9461 (mp) REVERT: D 679 MET cc_start: 0.9439 (tpp) cc_final: 0.9220 (tpp) outliers start: 172 outliers final: 145 residues processed: 588 average time/residue: 0.9894 time to fit residues: 963.7673 Evaluate side-chains 584 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 436 time to evaluate : 5.185 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 387 SER Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 483 HIS Chi-restraints excluded: chain A residue 509 GLU Chi-restraints excluded: chain A residue 548 ASP Chi-restraints excluded: chain A residue 560 GLN Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 604 ASP Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 679 THR Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 760 ILE Chi-restraints excluded: chain A residue 882 ASP Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 312 LEU Chi-restraints excluded: chain C residue 314 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 396 THR Chi-restraints excluded: chain C residue 469 ARG Chi-restraints excluded: chain C residue 513 PHE Chi-restraints excluded: chain C residue 522 ILE Chi-restraints excluded: chain C residue 585 ASN Chi-restraints excluded: chain C residue 596 GLU Chi-restraints excluded: chain C residue 636 GLU Chi-restraints excluded: chain C residue 641 SER Chi-restraints excluded: chain C residue 656 LEU Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 676 SER Chi-restraints excluded: chain C residue 707 ASP Chi-restraints excluded: chain C residue 820 GLN Chi-restraints excluded: chain C residue 874 LEU Chi-restraints excluded: chain C residue 884 ASP Chi-restraints excluded: chain C residue 897 ASP Chi-restraints excluded: chain C residue 914 GLN Chi-restraints excluded: chain C residue 926 HIS Chi-restraints excluded: chain C residue 974 THR Chi-restraints excluded: chain C residue 979 SER Chi-restraints excluded: chain C residue 993 LEU Chi-restraints excluded: chain E residue 293 SER Chi-restraints excluded: chain E residue 312 LEU Chi-restraints excluded: chain E residue 341 THR Chi-restraints excluded: chain E residue 350 LEU Chi-restraints excluded: chain E residue 366 GLN Chi-restraints excluded: chain E residue 369 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 448 THR Chi-restraints excluded: chain E residue 452 ILE Chi-restraints excluded: chain E residue 459 LEU Chi-restraints excluded: chain E residue 481 ASP Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 547 TRP Chi-restraints excluded: chain E residue 548 ASP Chi-restraints excluded: chain E residue 604 ASP Chi-restraints excluded: chain E residue 622 MET Chi-restraints excluded: chain E residue 657 GLN Chi-restraints excluded: chain E residue 661 ASP Chi-restraints excluded: chain E residue 928 TRP Chi-restraints excluded: chain E residue 948 SER Chi-restraints excluded: chain E residue 960 LEU Chi-restraints excluded: chain E residue 971 VAL Chi-restraints excluded: chain E residue 993 LEU Chi-restraints excluded: chain E residue 994 LEU Chi-restraints excluded: chain E residue 1004 ILE Chi-restraints excluded: chain F residue 5 LEU Chi-restraints excluded: chain F residue 18 ILE Chi-restraints excluded: chain F residue 47 CYS Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 55 CYS Chi-restraints excluded: chain F residue 104 LEU Chi-restraints excluded: chain F residue 133 ASN Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 234 PHE Chi-restraints excluded: chain F residue 273 PHE Chi-restraints excluded: chain F residue 284 ILE Chi-restraints excluded: chain F residue 352 ILE Chi-restraints excluded: chain F residue 357 ASP Chi-restraints excluded: chain F residue 454 VAL Chi-restraints excluded: chain F residue 483 THR Chi-restraints excluded: chain F residue 505 LEU Chi-restraints excluded: chain F residue 537 LEU Chi-restraints excluded: chain F residue 550 LEU Chi-restraints excluded: chain F residue 579 LEU Chi-restraints excluded: chain F residue 600 ASP Chi-restraints excluded: chain F residue 614 ILE Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 641 VAL Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 668 LEU Chi-restraints excluded: chain F residue 670 ILE Chi-restraints excluded: chain F residue 719 VAL Chi-restraints excluded: chain F residue 894 ASP Chi-restraints excluded: chain F residue 982 TRP Chi-restraints excluded: chain B residue 59 ASP Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 163 VAL Chi-restraints excluded: chain B residue 215 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 460 ILE Chi-restraints excluded: chain B residue 482 SER Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 561 GLN Chi-restraints excluded: chain B residue 573 ASN Chi-restraints excluded: chain B residue 575 GLU Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 627 ILE Chi-restraints excluded: chain B residue 635 HIS Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 760 SER Chi-restraints excluded: chain B residue 779 THR Chi-restraints excluded: chain B residue 897 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain D residue 23 TYR Chi-restraints excluded: chain D residue 115 ASP Chi-restraints excluded: chain D residue 204 SER Chi-restraints excluded: chain D residue 243 LEU Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 326 CYS Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 376 ASP Chi-restraints excluded: chain D residue 388 VAL Chi-restraints excluded: chain D residue 412 ASN Chi-restraints excluded: chain D residue 433 ASN Chi-restraints excluded: chain D residue 485 ASN Chi-restraints excluded: chain D residue 509 CYS Chi-restraints excluded: chain D residue 593 VAL Chi-restraints excluded: chain D residue 614 ILE Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 635 HIS Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 699 ILE Chi-restraints excluded: chain D residue 715 ASN Chi-restraints excluded: chain D residue 776 THR Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 855 SER Chi-restraints excluded: chain D residue 856 GLN Chi-restraints excluded: chain D residue 884 ASP Chi-restraints excluded: chain D residue 894 ASP Chi-restraints excluded: chain D residue 995 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 555 random chunks: chunk 446 optimal weight: 9.9990 chunk 304 optimal weight: 9.9990 chunk 7 optimal weight: 9.9990 chunk 399 optimal weight: 10.0000 chunk 221 optimal weight: 9.9990 chunk 457 optimal weight: 7.9990 chunk 370 optimal weight: 8.9990 chunk 0 optimal weight: 20.0000 chunk 273 optimal weight: 10.0000 chunk 481 optimal weight: 9.9990 chunk 135 optimal weight: 20.0000 overall best weight: 9.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 288 ASN ** A 693 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 820 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 967 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 482 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 495 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 725 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 758 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 609 HIS ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 642 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8326 moved from start: 0.1656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.104 45070 Z= 0.438 Angle : 0.725 20.199 61077 Z= 0.398 Chirality : 0.045 1.613 6950 Planarity : 0.005 0.072 7818 Dihedral : 9.604 84.654 6289 Min Nonbonded Distance : 1.725 Molprobity Statistics. All-atom Clashscore : 55.26 Ramachandran Plot: Outliers : 0.14 % Allowed : 12.62 % Favored : 87.24 % Rotamer: Outliers : 5.19 % Allowed : 25.05 % Favored : 69.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.03 (0.11), residues: 5544 helix: -0.63 (0.11), residues: 2032 sheet: -1.56 (0.18), residues: 801 loop : -1.80 (0.12), residues: 2711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP F 694 HIS 0.013 0.002 HIS C 483 PHE 0.037 0.002 PHE F 234 TYR 0.027 0.002 TYR F 528 ARG 0.009 0.001 ARG E 855 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 664 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 408 time to evaluate : 5.206 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 508 MET cc_start: 0.9378 (tpp) cc_final: 0.9048 (mpp) REVERT: A 560 GLN cc_start: 0.9559 (OUTLIER) cc_final: 0.9295 (mp10) REVERT: C 314 PHE cc_start: 0.9180 (OUTLIER) cc_final: 0.7922 (m-80) REVERT: C 622 MET cc_start: 0.8394 (ppp) cc_final: 0.7985 (ppp) REVERT: E 510 TRP cc_start: 0.9409 (m-10) cc_final: 0.8909 (m-10) REVERT: E 563 LYS cc_start: 0.9429 (mtmm) cc_final: 0.9102 (mttt) REVERT: F 88 GLU cc_start: 0.9506 (OUTLIER) cc_final: 0.9147 (pm20) REVERT: B 153 LEU cc_start: 0.9396 (tp) cc_final: 0.9141 (tt) REVERT: B 635 HIS cc_start: 0.9180 (OUTLIER) cc_final: 0.8544 (t70) REVERT: B 804 MET cc_start: 0.2941 (tpt) cc_final: 0.2732 (tpt) outliers start: 256 outliers final: 210 residues processed: 616 average time/residue: 0.9740 time to fit residues: 991.3021 Evaluate side-chains 613 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 399 time to evaluate : 6.215 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 354 SER Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 483 HIS Chi-restraints excluded: chain A residue 509 GLU Chi-restraints excluded: chain A residue 548 ASP Chi-restraints excluded: chain A residue 560 GLN Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 577 SER Chi-restraints excluded: chain A residue 604 ASP Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 679 THR Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 760 ILE Chi-restraints excluded: chain A residue 782 LEU Chi-restraints excluded: chain A residue 800 ASP Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain A residue 875 GLN Chi-restraints excluded: chain A residue 882 ASP Chi-restraints excluded: chain A residue 899 LYS Chi-restraints excluded: chain A residue 969 ASP Chi-restraints excluded: chain A residue 999 GLU Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 312 LEU Chi-restraints excluded: chain C residue 314 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 396 THR Chi-restraints excluded: chain C residue 434 ILE Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 469 ARG Chi-restraints excluded: chain C residue 499 ASN Chi-restraints excluded: chain C residue 513 PHE Chi-restraints excluded: chain C residue 522 ILE Chi-restraints excluded: chain C residue 555 ASN Chi-restraints excluded: chain C residue 585 ASN Chi-restraints excluded: chain C residue 635 LEU Chi-restraints excluded: chain C residue 636 GLU Chi-restraints excluded: chain C residue 641 SER Chi-restraints excluded: chain C residue 649 THR Chi-restraints excluded: chain C residue 656 LEU Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 676 SER Chi-restraints excluded: chain C residue 707 ASP Chi-restraints excluded: chain C residue 714 GLU Chi-restraints excluded: chain C residue 820 GLN Chi-restraints excluded: chain C residue 874 LEU Chi-restraints excluded: chain C residue 884 ASP Chi-restraints excluded: chain C residue 897 ASP Chi-restraints excluded: chain C residue 914 GLN Chi-restraints excluded: chain C residue 974 THR Chi-restraints excluded: chain C residue 979 SER Chi-restraints excluded: chain C residue 993 LEU Chi-restraints excluded: chain E residue 235 ILE Chi-restraints excluded: chain E residue 255 LEU Chi-restraints excluded: chain E residue 257 GLN Chi-restraints excluded: chain E residue 290 ILE Chi-restraints excluded: chain E residue 293 SER Chi-restraints excluded: chain E residue 298 ASP Chi-restraints excluded: chain E residue 312 LEU Chi-restraints excluded: chain E residue 350 LEU Chi-restraints excluded: chain E residue 366 GLN Chi-restraints excluded: chain E residue 369 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 448 THR Chi-restraints excluded: chain E residue 452 ILE Chi-restraints excluded: chain E residue 459 LEU Chi-restraints excluded: chain E residue 481 ASP Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 524 LEU Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 547 TRP Chi-restraints excluded: chain E residue 548 ASP Chi-restraints excluded: chain E residue 604 ASP Chi-restraints excluded: chain E residue 613 GLU Chi-restraints excluded: chain E residue 622 MET Chi-restraints excluded: chain E residue 657 GLN Chi-restraints excluded: chain E residue 661 ASP Chi-restraints excluded: chain E residue 737 TYR Chi-restraints excluded: chain E residue 821 LEU Chi-restraints excluded: chain E residue 875 GLN Chi-restraints excluded: chain E residue 928 TRP Chi-restraints excluded: chain E residue 948 SER Chi-restraints excluded: chain E residue 960 LEU Chi-restraints excluded: chain E residue 971 VAL Chi-restraints excluded: chain E residue 993 LEU Chi-restraints excluded: chain E residue 994 LEU Chi-restraints excluded: chain E residue 1004 ILE Chi-restraints excluded: chain F residue 5 LEU Chi-restraints excluded: chain F residue 18 ILE Chi-restraints excluded: chain F residue 47 CYS Chi-restraints excluded: chain F residue 55 CYS Chi-restraints excluded: chain F residue 75 PHE Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 138 VAL Chi-restraints excluded: chain F residue 140 HIS Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 196 LYS Chi-restraints excluded: chain F residue 234 PHE Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 284 ILE Chi-restraints excluded: chain F residue 346 LEU Chi-restraints excluded: chain F residue 357 ASP Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 416 LEU Chi-restraints excluded: chain F residue 454 VAL Chi-restraints excluded: chain F residue 461 LEU Chi-restraints excluded: chain F residue 479 LEU Chi-restraints excluded: chain F residue 483 THR Chi-restraints excluded: chain F residue 537 LEU Chi-restraints excluded: chain F residue 547 LEU Chi-restraints excluded: chain F residue 579 LEU Chi-restraints excluded: chain F residue 593 VAL Chi-restraints excluded: chain F residue 600 ASP Chi-restraints excluded: chain F residue 614 ILE Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 641 VAL Chi-restraints excluded: chain F residue 650 MET Chi-restraints excluded: chain F residue 661 TYR Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 668 LEU Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 ILE Chi-restraints excluded: chain F residue 706 LEU Chi-restraints excluded: chain F residue 719 VAL Chi-restraints excluded: chain F residue 781 MET Chi-restraints excluded: chain F residue 827 VAL Chi-restraints excluded: chain F residue 894 ASP Chi-restraints excluded: chain F residue 982 TRP Chi-restraints excluded: chain B residue 5 LEU Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 82 MET Chi-restraints excluded: chain B residue 116 LEU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 163 VAL Chi-restraints excluded: chain B residue 215 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 271 ASN Chi-restraints excluded: chain B residue 459 ASN Chi-restraints excluded: chain B residue 460 ILE Chi-restraints excluded: chain B residue 482 SER Chi-restraints excluded: chain B residue 486 ASN Chi-restraints excluded: chain B residue 504 LEU Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 573 ASN Chi-restraints excluded: chain B residue 582 ASP Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 627 ILE Chi-restraints excluded: chain B residue 632 LEU Chi-restraints excluded: chain B residue 635 HIS Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 692 CYS Chi-restraints excluded: chain B residue 760 SER Chi-restraints excluded: chain B residue 778 LYS Chi-restraints excluded: chain B residue 779 THR Chi-restraints excluded: chain B residue 877 THR Chi-restraints excluded: chain B residue 882 LEU Chi-restraints excluded: chain B residue 894 ASP Chi-restraints excluded: chain B residue 897 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 984 ASP Chi-restraints excluded: chain D residue 23 TYR Chi-restraints excluded: chain D residue 72 LEU Chi-restraints excluded: chain D residue 85 CYS Chi-restraints excluded: chain D residue 115 ASP Chi-restraints excluded: chain D residue 204 SER Chi-restraints excluded: chain D residue 251 ILE Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 369 ASN Chi-restraints excluded: chain D residue 376 ASP Chi-restraints excluded: chain D residue 388 VAL Chi-restraints excluded: chain D residue 412 ASN Chi-restraints excluded: chain D residue 433 ASN Chi-restraints excluded: chain D residue 454 VAL Chi-restraints excluded: chain D residue 485 ASN Chi-restraints excluded: chain D residue 509 CYS Chi-restraints excluded: chain D residue 562 ASP Chi-restraints excluded: chain D residue 574 PHE Chi-restraints excluded: chain D residue 593 VAL Chi-restraints excluded: chain D residue 614 ILE Chi-restraints excluded: chain D residue 625 LEU Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 635 HIS Chi-restraints excluded: chain D residue 647 VAL Chi-restraints excluded: chain D residue 666 THR Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 699 ILE Chi-restraints excluded: chain D residue 715 ASN Chi-restraints excluded: chain D residue 776 THR Chi-restraints excluded: chain D residue 819 LYS Chi-restraints excluded: chain D residue 822 GLU Chi-restraints excluded: chain D residue 827 VAL Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 855 SER Chi-restraints excluded: chain D residue 856 GLN Chi-restraints excluded: chain D residue 861 LEU Chi-restraints excluded: chain D residue 884 ASP Chi-restraints excluded: chain D residue 894 ASP Chi-restraints excluded: chain D residue 979 THR Chi-restraints excluded: chain D residue 984 ASP Chi-restraints excluded: chain D residue 995 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 555 random chunks: chunk 180 optimal weight: 0.9990 chunk 483 optimal weight: 10.0000 chunk 106 optimal weight: 0.9990 chunk 314 optimal weight: 2.9990 chunk 132 optimal weight: 9.9990 chunk 536 optimal weight: 20.0000 chunk 445 optimal weight: 10.0000 chunk 248 optimal weight: 20.0000 chunk 44 optimal weight: 5.9990 chunk 177 optimal weight: 7.9990 chunk 281 optimal weight: 10.0000 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 820 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 967 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 725 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 758 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 131 ASN ** F 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 642 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 311 GLN ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 561 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 0.1544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 45070 Z= 0.228 Angle : 0.589 20.338 61077 Z= 0.317 Chirality : 0.044 1.607 6950 Planarity : 0.004 0.071 7818 Dihedral : 9.246 89.636 6289 Min Nonbonded Distance : 1.812 Molprobity Statistics. All-atom Clashscore : 40.42 Ramachandran Plot: Outliers : 0.14 % Allowed : 10.05 % Favored : 89.80 % Rotamer: Outliers : 3.84 % Allowed : 26.40 % Favored : 69.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -1.49 (0.11), residues: 5544 helix: -0.06 (0.11), residues: 2036 sheet: -1.41 (0.18), residues: 778 loop : -1.55 (0.12), residues: 2730 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP F 694 HIS 0.007 0.001 HIS E 483 PHE 0.022 0.001 PHE F 234 TYR 0.014 0.001 TYR D 110 ARG 0.005 0.000 ARG E 855 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 626 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 437 time to evaluate : 5.186 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 508 MET cc_start: 0.9438 (tpp) cc_final: 0.9131 (mpp) REVERT: A 560 GLN cc_start: 0.9539 (OUTLIER) cc_final: 0.9326 (mp10) REVERT: A 966 LEU cc_start: 0.9367 (mm) cc_final: 0.9101 (pp) REVERT: C 247 TYR cc_start: 0.8617 (m-80) cc_final: 0.8366 (t80) REVERT: C 314 PHE cc_start: 0.9239 (OUTLIER) cc_final: 0.7761 (m-80) REVERT: C 580 GLN cc_start: 0.9315 (tp40) cc_final: 0.9096 (tp40) REVERT: C 622 MET cc_start: 0.8404 (ppp) cc_final: 0.7999 (ppp) REVERT: F 219 LEU cc_start: 0.9795 (mm) cc_final: 0.9533 (mm) REVERT: B 153 LEU cc_start: 0.9401 (tp) cc_final: 0.9145 (tt) REVERT: B 635 HIS cc_start: 0.9103 (OUTLIER) cc_final: 0.8437 (t70) REVERT: B 750 MET cc_start: 0.9550 (tpt) cc_final: 0.9103 (tpp) REVERT: B 804 MET cc_start: 0.2396 (tpt) cc_final: 0.2134 (tpt) REVERT: D 360 MET cc_start: 0.8817 (tpp) cc_final: 0.8254 (mpp) REVERT: D 380 GLN cc_start: 0.9103 (pp30) cc_final: 0.8652 (pt0) REVERT: D 479 LEU cc_start: 0.9676 (tt) cc_final: 0.9475 (mp) REVERT: D 679 MET cc_start: 0.9468 (tpp) cc_final: 0.9224 (tpp) outliers start: 189 outliers final: 168 residues processed: 586 average time/residue: 0.9908 time to fit residues: 961.6383 Evaluate side-chains 590 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 171 poor density : 419 time to evaluate : 5.170 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 389 GLU Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 483 HIS Chi-restraints excluded: chain A residue 509 GLU Chi-restraints excluded: chain A residue 548 ASP Chi-restraints excluded: chain A residue 560 GLN Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 577 SER Chi-restraints excluded: chain A residue 604 ASP Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 760 ILE Chi-restraints excluded: chain A residue 782 LEU Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain A residue 882 ASP Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 312 LEU Chi-restraints excluded: chain C residue 314 PHE Chi-restraints excluded: chain C residue 396 THR Chi-restraints excluded: chain C residue 434 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 469 ARG Chi-restraints excluded: chain C residue 512 SER Chi-restraints excluded: chain C residue 513 PHE Chi-restraints excluded: chain C residue 522 ILE Chi-restraints excluded: chain C residue 635 LEU Chi-restraints excluded: chain C residue 636 GLU Chi-restraints excluded: chain C residue 656 LEU Chi-restraints excluded: chain C residue 669 GLU Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 676 SER Chi-restraints excluded: chain C residue 707 ASP Chi-restraints excluded: chain C residue 745 THR Chi-restraints excluded: chain C residue 820 GLN Chi-restraints excluded: chain C residue 874 LEU Chi-restraints excluded: chain C residue 884 ASP Chi-restraints excluded: chain C residue 903 GLU Chi-restraints excluded: chain C residue 914 GLN Chi-restraints excluded: chain C residue 926 HIS Chi-restraints excluded: chain C residue 974 THR Chi-restraints excluded: chain C residue 979 SER Chi-restraints excluded: chain C residue 993 LEU Chi-restraints excluded: chain E residue 235 ILE Chi-restraints excluded: chain E residue 255 LEU Chi-restraints excluded: chain E residue 293 SER Chi-restraints excluded: chain E residue 312 LEU Chi-restraints excluded: chain E residue 341 THR Chi-restraints excluded: chain E residue 350 LEU Chi-restraints excluded: chain E residue 366 GLN Chi-restraints excluded: chain E residue 369 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 452 ILE Chi-restraints excluded: chain E residue 459 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 524 LEU Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 547 TRP Chi-restraints excluded: chain E residue 548 ASP Chi-restraints excluded: chain E residue 604 ASP Chi-restraints excluded: chain E residue 622 MET Chi-restraints excluded: chain E residue 657 GLN Chi-restraints excluded: chain E residue 661 ASP Chi-restraints excluded: chain E residue 928 TRP Chi-restraints excluded: chain E residue 948 SER Chi-restraints excluded: chain E residue 960 LEU Chi-restraints excluded: chain E residue 971 VAL Chi-restraints excluded: chain E residue 972 HIS Chi-restraints excluded: chain E residue 993 LEU Chi-restraints excluded: chain E residue 994 LEU Chi-restraints excluded: chain F residue 5 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 47 CYS Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 55 CYS Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 140 HIS Chi-restraints excluded: chain F residue 196 LYS Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 227 ASP Chi-restraints excluded: chain F residue 234 PHE Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 273 PHE Chi-restraints excluded: chain F residue 330 ILE Chi-restraints excluded: chain F residue 346 LEU Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 454 VAL Chi-restraints excluded: chain F residue 483 THR Chi-restraints excluded: chain F residue 519 LEU Chi-restraints excluded: chain F residue 522 THR Chi-restraints excluded: chain F residue 529 ILE Chi-restraints excluded: chain F residue 537 LEU Chi-restraints excluded: chain F residue 550 LEU Chi-restraints excluded: chain F residue 579 LEU Chi-restraints excluded: chain F residue 600 ASP Chi-restraints excluded: chain F residue 614 ILE Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 641 VAL Chi-restraints excluded: chain F residue 650 MET Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 827 VAL Chi-restraints excluded: chain F residue 894 ASP Chi-restraints excluded: chain F residue 982 TRP Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 59 ASP Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 116 LEU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 163 VAL Chi-restraints excluded: chain B residue 215 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 LEU Chi-restraints excluded: chain B residue 271 ASN Chi-restraints excluded: chain B residue 459 ASN Chi-restraints excluded: chain B residue 460 ILE Chi-restraints excluded: chain B residue 482 SER Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 561 GLN Chi-restraints excluded: chain B residue 573 ASN Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 627 ILE Chi-restraints excluded: chain B residue 631 TYR Chi-restraints excluded: chain B residue 635 HIS Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 760 SER Chi-restraints excluded: chain B residue 778 LYS Chi-restraints excluded: chain B residue 779 THR Chi-restraints excluded: chain B residue 860 GLU Chi-restraints excluded: chain B residue 894 ASP Chi-restraints excluded: chain B residue 897 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain D residue 23 TYR Chi-restraints excluded: chain D residue 115 ASP Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain D residue 204 SER Chi-restraints excluded: chain D residue 290 ASP Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 376 ASP Chi-restraints excluded: chain D residue 388 VAL Chi-restraints excluded: chain D residue 412 ASN Chi-restraints excluded: chain D residue 416 LEU Chi-restraints excluded: chain D residue 433 ASN Chi-restraints excluded: chain D residue 454 VAL Chi-restraints excluded: chain D residue 485 ASN Chi-restraints excluded: chain D residue 509 CYS Chi-restraints excluded: chain D residue 593 VAL Chi-restraints excluded: chain D residue 614 ILE Chi-restraints excluded: chain D residue 625 LEU Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 635 HIS Chi-restraints excluded: chain D residue 647 VAL Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 699 ILE Chi-restraints excluded: chain D residue 715 ASN Chi-restraints excluded: chain D residue 776 THR Chi-restraints excluded: chain D residue 819 LYS Chi-restraints excluded: chain D residue 822 GLU Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 861 LEU Chi-restraints excluded: chain D residue 884 ASP Chi-restraints excluded: chain D residue 894 ASP Chi-restraints excluded: chain D residue 979 THR Chi-restraints excluded: chain D residue 995 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 555 random chunks: chunk 517 optimal weight: 7.9990 chunk 60 optimal weight: 9.9990 chunk 305 optimal weight: 6.9990 chunk 392 optimal weight: 10.0000 chunk 303 optimal weight: 9.9990 chunk 452 optimal weight: 9.9990 chunk 299 optimal weight: 0.6980 chunk 534 optimal weight: 9.9990 chunk 334 optimal weight: 9.9990 chunk 326 optimal weight: 8.9990 chunk 246 optimal weight: 6.9990 overall best weight: 6.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 820 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 967 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 725 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 758 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 642 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 687 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 561 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8296 moved from start: 0.1751 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 45070 Z= 0.310 Angle : 0.622 20.297 61077 Z= 0.338 Chirality : 0.044 1.625 6950 Planarity : 0.005 0.068 7818 Dihedral : 9.333 87.901 6287 Min Nonbonded Distance : 1.783 Molprobity Statistics. All-atom Clashscore : 45.24 Ramachandran Plot: Outliers : 0.14 % Allowed : 11.86 % Favored : 88.00 % Rotamer: Outliers : 4.62 % Allowed : 26.00 % Favored : 69.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -1.62 (0.11), residues: 5544 helix: -0.17 (0.11), residues: 2028 sheet: -1.46 (0.18), residues: 778 loop : -1.63 (0.12), residues: 2738 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP F 694 HIS 0.009 0.001 HIS C 483 PHE 0.028 0.002 PHE F 234 TYR 0.016 0.001 TYR F 528 ARG 0.007 0.000 ARG F 455 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 642 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 414 time to evaluate : 5.206 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 508 MET cc_start: 0.9433 (tpp) cc_final: 0.9139 (mpp) REVERT: A 560 GLN cc_start: 0.9552 (OUTLIER) cc_final: 0.9352 (mp10) REVERT: A 966 LEU cc_start: 0.9379 (mm) cc_final: 0.9108 (pp) REVERT: C 247 TYR cc_start: 0.8631 (m-80) cc_final: 0.8389 (t80) REVERT: C 314 PHE cc_start: 0.9203 (OUTLIER) cc_final: 0.7848 (m-80) REVERT: C 580 GLN cc_start: 0.9434 (tp40) cc_final: 0.9138 (tp40) REVERT: C 622 MET cc_start: 0.8418 (ppp) cc_final: 0.7928 (ppp) REVERT: F 88 GLU cc_start: 0.9463 (OUTLIER) cc_final: 0.9111 (pm20) REVERT: F 219 LEU cc_start: 0.9797 (mm) cc_final: 0.9532 (mm) REVERT: B 153 LEU cc_start: 0.9411 (tp) cc_final: 0.9165 (tt) REVERT: B 635 HIS cc_start: 0.9139 (OUTLIER) cc_final: 0.8483 (t70) REVERT: B 750 MET cc_start: 0.9564 (tpt) cc_final: 0.9119 (tpp) REVERT: B 804 MET cc_start: 0.2261 (tpt) cc_final: 0.1969 (tpt) REVERT: D 360 MET cc_start: 0.8851 (tpp) cc_final: 0.8225 (mpp) REVERT: D 679 MET cc_start: 0.9468 (tpp) cc_final: 0.9233 (tpp) outliers start: 228 outliers final: 203 residues processed: 600 average time/residue: 0.9729 time to fit residues: 969.4538 Evaluate side-chains 617 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 410 time to evaluate : 5.247 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 ARG Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 389 GLU Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 483 HIS Chi-restraints excluded: chain A residue 509 GLU Chi-restraints excluded: chain A residue 548 ASP Chi-restraints excluded: chain A residue 560 GLN Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 577 SER Chi-restraints excluded: chain A residue 604 ASP Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 760 ILE Chi-restraints excluded: chain A residue 782 LEU Chi-restraints excluded: chain A residue 800 ASP Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain A residue 840 THR Chi-restraints excluded: chain A residue 882 ASP Chi-restraints excluded: chain A residue 969 ASP Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 312 LEU Chi-restraints excluded: chain C residue 314 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 381 CYS Chi-restraints excluded: chain C residue 396 THR Chi-restraints excluded: chain C residue 434 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 469 ARG Chi-restraints excluded: chain C residue 499 ASN Chi-restraints excluded: chain C residue 512 SER Chi-restraints excluded: chain C residue 513 PHE Chi-restraints excluded: chain C residue 522 ILE Chi-restraints excluded: chain C residue 585 ASN Chi-restraints excluded: chain C residue 597 THR Chi-restraints excluded: chain C residue 635 LEU Chi-restraints excluded: chain C residue 636 GLU Chi-restraints excluded: chain C residue 641 SER Chi-restraints excluded: chain C residue 656 LEU Chi-restraints excluded: chain C residue 669 GLU Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 676 SER Chi-restraints excluded: chain C residue 707 ASP Chi-restraints excluded: chain C residue 714 GLU Chi-restraints excluded: chain C residue 717 THR Chi-restraints excluded: chain C residue 745 THR Chi-restraints excluded: chain C residue 820 GLN Chi-restraints excluded: chain C residue 874 LEU Chi-restraints excluded: chain C residue 884 ASP Chi-restraints excluded: chain C residue 897 ASP Chi-restraints excluded: chain C residue 903 GLU Chi-restraints excluded: chain C residue 914 GLN Chi-restraints excluded: chain C residue 926 HIS Chi-restraints excluded: chain C residue 974 THR Chi-restraints excluded: chain C residue 979 SER Chi-restraints excluded: chain C residue 993 LEU Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 255 LEU Chi-restraints excluded: chain E residue 257 GLN Chi-restraints excluded: chain E residue 293 SER Chi-restraints excluded: chain E residue 312 LEU Chi-restraints excluded: chain E residue 341 THR Chi-restraints excluded: chain E residue 350 LEU Chi-restraints excluded: chain E residue 366 GLN Chi-restraints excluded: chain E residue 369 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 452 ILE Chi-restraints excluded: chain E residue 459 LEU Chi-restraints excluded: chain E residue 481 ASP Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 524 LEU Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 547 TRP Chi-restraints excluded: chain E residue 548 ASP Chi-restraints excluded: chain E residue 604 ASP Chi-restraints excluded: chain E residue 613 GLU Chi-restraints excluded: chain E residue 622 MET Chi-restraints excluded: chain E residue 657 GLN Chi-restraints excluded: chain E residue 661 ASP Chi-restraints excluded: chain E residue 699 ILE Chi-restraints excluded: chain E residue 781 GLU Chi-restraints excluded: chain E residue 928 TRP Chi-restraints excluded: chain E residue 948 SER Chi-restraints excluded: chain E residue 960 LEU Chi-restraints excluded: chain E residue 971 VAL Chi-restraints excluded: chain E residue 972 HIS Chi-restraints excluded: chain E residue 993 LEU Chi-restraints excluded: chain E residue 994 LEU Chi-restraints excluded: chain E residue 1004 ILE Chi-restraints excluded: chain F residue 5 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 47 CYS Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 55 CYS Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 140 HIS Chi-restraints excluded: chain F residue 196 LYS Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 227 ASP Chi-restraints excluded: chain F residue 234 PHE Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 273 PHE Chi-restraints excluded: chain F residue 284 ILE Chi-restraints excluded: chain F residue 341 GLU Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 454 VAL Chi-restraints excluded: chain F residue 483 THR Chi-restraints excluded: chain F residue 505 LEU Chi-restraints excluded: chain F residue 522 THR Chi-restraints excluded: chain F residue 537 LEU Chi-restraints excluded: chain F residue 550 LEU Chi-restraints excluded: chain F residue 579 LEU Chi-restraints excluded: chain F residue 593 VAL Chi-restraints excluded: chain F residue 600 ASP Chi-restraints excluded: chain F residue 641 VAL Chi-restraints excluded: chain F residue 650 MET Chi-restraints excluded: chain F residue 661 TYR Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 669 ASP Chi-restraints excluded: chain F residue 670 ILE Chi-restraints excluded: chain F residue 706 LEU Chi-restraints excluded: chain F residue 719 VAL Chi-restraints excluded: chain F residue 776 THR Chi-restraints excluded: chain F residue 827 VAL Chi-restraints excluded: chain F residue 894 ASP Chi-restraints excluded: chain F residue 982 TRP Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 59 ASP Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 116 LEU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 163 VAL Chi-restraints excluded: chain B residue 215 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 LEU Chi-restraints excluded: chain B residue 271 ASN Chi-restraints excluded: chain B residue 459 ASN Chi-restraints excluded: chain B residue 460 ILE Chi-restraints excluded: chain B residue 482 SER Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 561 GLN Chi-restraints excluded: chain B residue 573 ASN Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 627 ILE Chi-restraints excluded: chain B residue 635 HIS Chi-restraints excluded: chain B residue 654 SER Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 668 LEU Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 692 CYS Chi-restraints excluded: chain B residue 716 GLU Chi-restraints excluded: chain B residue 760 SER Chi-restraints excluded: chain B residue 778 LYS Chi-restraints excluded: chain B residue 779 THR Chi-restraints excluded: chain B residue 860 GLU Chi-restraints excluded: chain B residue 877 THR Chi-restraints excluded: chain B residue 882 LEU Chi-restraints excluded: chain B residue 894 ASP Chi-restraints excluded: chain B residue 897 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain D residue 23 TYR Chi-restraints excluded: chain D residue 85 CYS Chi-restraints excluded: chain D residue 115 ASP Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain D residue 204 SER Chi-restraints excluded: chain D residue 251 ILE Chi-restraints excluded: chain D residue 290 ASP Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 376 ASP Chi-restraints excluded: chain D residue 388 VAL Chi-restraints excluded: chain D residue 412 ASN Chi-restraints excluded: chain D residue 416 LEU Chi-restraints excluded: chain D residue 433 ASN Chi-restraints excluded: chain D residue 454 VAL Chi-restraints excluded: chain D residue 463 THR Chi-restraints excluded: chain D residue 485 ASN Chi-restraints excluded: chain D residue 509 CYS Chi-restraints excluded: chain D residue 593 VAL Chi-restraints excluded: chain D residue 614 ILE Chi-restraints excluded: chain D residue 625 LEU Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 635 HIS Chi-restraints excluded: chain D residue 647 VAL Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 699 ILE Chi-restraints excluded: chain D residue 715 ASN Chi-restraints excluded: chain D residue 776 THR Chi-restraints excluded: chain D residue 780 LEU Chi-restraints excluded: chain D residue 819 LYS Chi-restraints excluded: chain D residue 822 GLU Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 856 GLN Chi-restraints excluded: chain D residue 861 LEU Chi-restraints excluded: chain D residue 884 ASP Chi-restraints excluded: chain D residue 894 ASP Chi-restraints excluded: chain D residue 979 THR Chi-restraints excluded: chain D residue 995 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 555 random chunks: chunk 330 optimal weight: 2.9990 chunk 213 optimal weight: 20.0000 chunk 319 optimal weight: 20.0000 chunk 161 optimal weight: 9.9990 chunk 105 optimal weight: 3.9990 chunk 103 optimal weight: 0.9990 chunk 340 optimal weight: 8.9990 chunk 364 optimal weight: 10.0000 chunk 264 optimal weight: 4.9990 chunk 49 optimal weight: 20.0000 chunk 420 optimal weight: 0.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 820 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 967 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 555 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 725 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 758 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 642 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 561 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8251 moved from start: 0.1707 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 45070 Z= 0.186 Angle : 0.575 20.402 61077 Z= 0.305 Chirality : 0.045 1.620 6950 Planarity : 0.004 0.077 7818 Dihedral : 9.058 88.721 6287 Min Nonbonded Distance : 1.840 Molprobity Statistics. All-atom Clashscore : 36.76 Ramachandran Plot: Outliers : 0.14 % Allowed : 8.81 % Favored : 91.05 % Rotamer: Outliers : 3.57 % Allowed : 26.75 % Favored : 69.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -1.14 (0.11), residues: 5544 helix: 0.32 (0.11), residues: 2018 sheet: -1.31 (0.18), residues: 779 loop : -1.38 (0.12), residues: 2747 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 598 HIS 0.006 0.001 HIS E 483 PHE 0.022 0.001 PHE F 606 TYR 0.015 0.001 TYR D 110 ARG 0.008 0.000 ARG A 780 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 620 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 444 time to evaluate : 5.356 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 508 MET cc_start: 0.9438 (tpp) cc_final: 0.9159 (mpp) REVERT: A 966 LEU cc_start: 0.9376 (mm) cc_final: 0.9102 (pp) REVERT: C 247 TYR cc_start: 0.8601 (m-80) cc_final: 0.8370 (t80) REVERT: C 314 PHE cc_start: 0.9226 (OUTLIER) cc_final: 0.7741 (m-80) REVERT: C 622 MET cc_start: 0.8324 (ppp) cc_final: 0.7871 (ppp) REVERT: F 219 LEU cc_start: 0.9762 (mm) cc_final: 0.9452 (mm) REVERT: B 153 LEU cc_start: 0.9408 (tp) cc_final: 0.9152 (tt) REVERT: B 635 HIS cc_start: 0.9037 (OUTLIER) cc_final: 0.8335 (t70) REVERT: B 750 MET cc_start: 0.9548 (tpt) cc_final: 0.9088 (tpp) REVERT: D 360 MET cc_start: 0.8816 (tpp) cc_final: 0.8242 (mpp) REVERT: D 380 GLN cc_start: 0.9097 (pp30) cc_final: 0.8633 (pt0) REVERT: D 479 LEU cc_start: 0.9697 (tt) cc_final: 0.9477 (mp) REVERT: D 492 MET cc_start: 0.8867 (ptm) cc_final: 0.8630 (ptm) outliers start: 176 outliers final: 161 residues processed: 589 average time/residue: 0.9802 time to fit residues: 955.5387 Evaluate side-chains 593 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 430 time to evaluate : 5.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 ARG Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 389 GLU Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 483 HIS Chi-restraints excluded: chain A residue 548 ASP Chi-restraints excluded: chain A residue 560 GLN Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 577 SER Chi-restraints excluded: chain A residue 604 ASP Chi-restraints excluded: chain A residue 679 THR Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 760 ILE Chi-restraints excluded: chain A residue 782 LEU Chi-restraints excluded: chain A residue 800 ASP Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain A residue 882 ASP Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 312 LEU Chi-restraints excluded: chain C residue 314 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 396 THR Chi-restraints excluded: chain C residue 434 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 469 ARG Chi-restraints excluded: chain C residue 512 SER Chi-restraints excluded: chain C residue 513 PHE Chi-restraints excluded: chain C residue 522 ILE Chi-restraints excluded: chain C residue 635 LEU Chi-restraints excluded: chain C residue 656 LEU Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 745 THR Chi-restraints excluded: chain C residue 820 GLN Chi-restraints excluded: chain C residue 850 LEU Chi-restraints excluded: chain C residue 874 LEU Chi-restraints excluded: chain C residue 884 ASP Chi-restraints excluded: chain C residue 897 ASP Chi-restraints excluded: chain C residue 903 GLU Chi-restraints excluded: chain C residue 914 GLN Chi-restraints excluded: chain C residue 926 HIS Chi-restraints excluded: chain C residue 974 THR Chi-restraints excluded: chain C residue 979 SER Chi-restraints excluded: chain C residue 993 LEU Chi-restraints excluded: chain E residue 255 LEU Chi-restraints excluded: chain E residue 293 SER Chi-restraints excluded: chain E residue 312 LEU Chi-restraints excluded: chain E residue 341 THR Chi-restraints excluded: chain E residue 350 LEU Chi-restraints excluded: chain E residue 366 GLN Chi-restraints excluded: chain E residue 369 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 452 ILE Chi-restraints excluded: chain E residue 459 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 547 TRP Chi-restraints excluded: chain E residue 604 ASP Chi-restraints excluded: chain E residue 622 MET Chi-restraints excluded: chain E residue 657 GLN Chi-restraints excluded: chain E residue 699 ILE Chi-restraints excluded: chain E residue 928 TRP Chi-restraints excluded: chain E residue 948 SER Chi-restraints excluded: chain E residue 960 LEU Chi-restraints excluded: chain E residue 972 HIS Chi-restraints excluded: chain E residue 993 LEU Chi-restraints excluded: chain E residue 994 LEU Chi-restraints excluded: chain E residue 1004 ILE Chi-restraints excluded: chain F residue 5 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 47 CYS Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 54 HIS Chi-restraints excluded: chain F residue 55 CYS Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 140 HIS Chi-restraints excluded: chain F residue 196 LYS Chi-restraints excluded: chain F residue 207 LEU Chi-restraints excluded: chain F residue 227 ASP Chi-restraints excluded: chain F residue 234 PHE Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 273 PHE Chi-restraints excluded: chain F residue 357 ASP Chi-restraints excluded: chain F residue 483 THR Chi-restraints excluded: chain F residue 505 LEU Chi-restraints excluded: chain F residue 519 LEU Chi-restraints excluded: chain F residue 522 THR Chi-restraints excluded: chain F residue 550 LEU Chi-restraints excluded: chain F residue 600 ASP Chi-restraints excluded: chain F residue 614 ILE Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 827 VAL Chi-restraints excluded: chain F residue 982 TRP Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 59 ASP Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 163 VAL Chi-restraints excluded: chain B residue 215 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 LEU Chi-restraints excluded: chain B residue 459 ASN Chi-restraints excluded: chain B residue 460 ILE Chi-restraints excluded: chain B residue 482 SER Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 561 GLN Chi-restraints excluded: chain B residue 573 ASN Chi-restraints excluded: chain B residue 575 GLU Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 627 ILE Chi-restraints excluded: chain B residue 631 TYR Chi-restraints excluded: chain B residue 635 HIS Chi-restraints excluded: chain B residue 654 SER Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 668 LEU Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 692 CYS Chi-restraints excluded: chain B residue 779 THR Chi-restraints excluded: chain B residue 860 GLU Chi-restraints excluded: chain B residue 861 LEU Chi-restraints excluded: chain B residue 897 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain D residue 23 TYR Chi-restraints excluded: chain D residue 115 ASP Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain D residue 204 SER Chi-restraints excluded: chain D residue 251 ILE Chi-restraints excluded: chain D residue 290 ASP Chi-restraints excluded: chain D residue 295 THR Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 376 ASP Chi-restraints excluded: chain D residue 388 VAL Chi-restraints excluded: chain D residue 412 ASN Chi-restraints excluded: chain D residue 416 LEU Chi-restraints excluded: chain D residue 463 THR Chi-restraints excluded: chain D residue 485 ASN Chi-restraints excluded: chain D residue 509 CYS Chi-restraints excluded: chain D residue 593 VAL Chi-restraints excluded: chain D residue 614 ILE Chi-restraints excluded: chain D residue 625 LEU Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 635 HIS Chi-restraints excluded: chain D residue 647 VAL Chi-restraints excluded: chain D residue 669 ASP Chi-restraints excluded: chain D residue 699 ILE Chi-restraints excluded: chain D residue 715 ASN Chi-restraints excluded: chain D residue 776 THR Chi-restraints excluded: chain D residue 780 LEU Chi-restraints excluded: chain D residue 819 LYS Chi-restraints excluded: chain D residue 822 GLU Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 855 SER Chi-restraints excluded: chain D residue 856 GLN Chi-restraints excluded: chain D residue 861 LEU Chi-restraints excluded: chain D residue 884 ASP Chi-restraints excluded: chain D residue 995 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 555 random chunks: chunk 486 optimal weight: 20.0000 chunk 512 optimal weight: 1.9990 chunk 467 optimal weight: 6.9990 chunk 498 optimal weight: 4.9990 chunk 300 optimal weight: 7.9990 chunk 217 optimal weight: 1.9990 chunk 391 optimal weight: 2.9990 chunk 152 optimal weight: 7.9990 chunk 450 optimal weight: 0.8980 chunk 471 optimal weight: 10.0000 chunk 496 optimal weight: 6.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 820 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 967 GLN ** C 555 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 725 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 758 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 778 ASN ** C 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 642 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 561 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8250 moved from start: 0.1756 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 45070 Z= 0.185 Angle : 0.569 20.363 61077 Z= 0.302 Chirality : 0.044 1.636 6950 Planarity : 0.004 0.079 7818 Dihedral : 8.955 88.990 6287 Min Nonbonded Distance : 1.839 Molprobity Statistics. All-atom Clashscore : 36.13 Ramachandran Plot: Outliers : 0.16 % Allowed : 9.35 % Favored : 90.49 % Rotamer: Outliers : 3.49 % Allowed : 27.13 % Favored : 69.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -0.94 (0.12), residues: 5544 helix: 0.51 (0.12), residues: 2022 sheet: -1.23 (0.18), residues: 789 loop : -1.28 (0.12), residues: 2733 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 696 HIS 0.006 0.001 HIS C 495 PHE 0.024 0.001 PHE F 606 TYR 0.014 0.001 TYR D 110 ARG 0.010 0.000 ARG A 780 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 612 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 440 time to evaluate : 5.337 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 508 MET cc_start: 0.9427 (tpp) cc_final: 0.9164 (mpp) REVERT: A 966 LEU cc_start: 0.9371 (mm) cc_final: 0.9098 (pp) REVERT: A 973 GLU cc_start: 0.1885 (OUTLIER) cc_final: 0.1572 (pp20) REVERT: C 247 TYR cc_start: 0.8597 (m-80) cc_final: 0.8368 (t80) REVERT: C 314 PHE cc_start: 0.9249 (OUTLIER) cc_final: 0.7898 (m-80) REVERT: C 622 MET cc_start: 0.8290 (ppp) cc_final: 0.7960 (ppp) REVERT: E 510 TRP cc_start: 0.9295 (m-10) cc_final: 0.8888 (m-10) REVERT: F 219 LEU cc_start: 0.9753 (mm) cc_final: 0.9425 (mm) REVERT: B 153 LEU cc_start: 0.9423 (tp) cc_final: 0.9169 (tt) REVERT: B 635 HIS cc_start: 0.9031 (OUTLIER) cc_final: 0.8314 (t70) REVERT: B 750 MET cc_start: 0.9540 (tpt) cc_final: 0.9081 (tpp) REVERT: D 114 MET cc_start: 0.1806 (ppp) cc_final: 0.1574 (ppp) REVERT: D 360 MET cc_start: 0.8875 (tpp) cc_final: 0.8201 (mpp) REVERT: D 479 LEU cc_start: 0.9669 (tt) cc_final: 0.9458 (mp) REVERT: D 492 MET cc_start: 0.8856 (ptm) cc_final: 0.8615 (ptm) outliers start: 172 outliers final: 159 residues processed: 581 average time/residue: 0.9541 time to fit residues: 917.9349 Evaluate side-chains 594 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 432 time to evaluate : 5.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 389 GLU Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 483 HIS Chi-restraints excluded: chain A residue 548 ASP Chi-restraints excluded: chain A residue 560 GLN Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 577 SER Chi-restraints excluded: chain A residue 604 ASP Chi-restraints excluded: chain A residue 679 THR Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 760 ILE Chi-restraints excluded: chain A residue 782 LEU Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain A residue 882 ASP Chi-restraints excluded: chain A residue 973 GLU Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 312 LEU Chi-restraints excluded: chain C residue 314 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 381 CYS Chi-restraints excluded: chain C residue 396 THR Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain C residue 434 ILE Chi-restraints excluded: chain C residue 469 ARG Chi-restraints excluded: chain C residue 512 SER Chi-restraints excluded: chain C residue 513 PHE Chi-restraints excluded: chain C residue 522 ILE Chi-restraints excluded: chain C residue 635 LEU Chi-restraints excluded: chain C residue 641 SER Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 745 THR Chi-restraints excluded: chain C residue 820 GLN Chi-restraints excluded: chain C residue 850 LEU Chi-restraints excluded: chain C residue 884 ASP Chi-restraints excluded: chain C residue 897 ASP Chi-restraints excluded: chain C residue 903 GLU Chi-restraints excluded: chain C residue 914 GLN Chi-restraints excluded: chain C residue 926 HIS Chi-restraints excluded: chain C residue 974 THR Chi-restraints excluded: chain C residue 979 SER Chi-restraints excluded: chain C residue 993 LEU Chi-restraints excluded: chain E residue 255 LEU Chi-restraints excluded: chain E residue 293 SER Chi-restraints excluded: chain E residue 312 LEU Chi-restraints excluded: chain E residue 341 THR Chi-restraints excluded: chain E residue 350 LEU Chi-restraints excluded: chain E residue 366 GLN Chi-restraints excluded: chain E residue 369 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 452 ILE Chi-restraints excluded: chain E residue 459 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 547 TRP Chi-restraints excluded: chain E residue 604 ASP Chi-restraints excluded: chain E residue 622 MET Chi-restraints excluded: chain E residue 657 GLN Chi-restraints excluded: chain E residue 661 ASP Chi-restraints excluded: chain E residue 699 ILE Chi-restraints excluded: chain E residue 928 TRP Chi-restraints excluded: chain E residue 948 SER Chi-restraints excluded: chain E residue 960 LEU Chi-restraints excluded: chain E residue 971 VAL Chi-restraints excluded: chain E residue 972 HIS Chi-restraints excluded: chain E residue 993 LEU Chi-restraints excluded: chain E residue 994 LEU Chi-restraints excluded: chain E residue 1004 ILE Chi-restraints excluded: chain F residue 5 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 47 CYS Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 54 HIS Chi-restraints excluded: chain F residue 55 CYS Chi-restraints excluded: chain F residue 72 LEU Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 140 HIS Chi-restraints excluded: chain F residue 196 LYS Chi-restraints excluded: chain F residue 207 LEU Chi-restraints excluded: chain F residue 227 ASP Chi-restraints excluded: chain F residue 234 PHE Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 273 PHE Chi-restraints excluded: chain F residue 357 ASP Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 483 THR Chi-restraints excluded: chain F residue 505 LEU Chi-restraints excluded: chain F residue 522 THR Chi-restraints excluded: chain F residue 550 LEU Chi-restraints excluded: chain F residue 579 LEU Chi-restraints excluded: chain F residue 600 ASP Chi-restraints excluded: chain F residue 614 ILE Chi-restraints excluded: chain F residue 641 VAL Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 827 VAL Chi-restraints excluded: chain F residue 982 TRP Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 59 ASP Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 116 LEU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 215 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 LEU Chi-restraints excluded: chain B residue 459 ASN Chi-restraints excluded: chain B residue 460 ILE Chi-restraints excluded: chain B residue 482 SER Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 561 GLN Chi-restraints excluded: chain B residue 573 ASN Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 627 ILE Chi-restraints excluded: chain B residue 631 TYR Chi-restraints excluded: chain B residue 635 HIS Chi-restraints excluded: chain B residue 654 SER Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 668 LEU Chi-restraints excluded: chain B residue 692 CYS Chi-restraints excluded: chain B residue 760 SER Chi-restraints excluded: chain B residue 779 THR Chi-restraints excluded: chain B residue 860 GLU Chi-restraints excluded: chain B residue 894 ASP Chi-restraints excluded: chain B residue 897 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain D residue 23 TYR Chi-restraints excluded: chain D residue 85 CYS Chi-restraints excluded: chain D residue 115 ASP Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain D residue 204 SER Chi-restraints excluded: chain D residue 212 CYS Chi-restraints excluded: chain D residue 251 ILE Chi-restraints excluded: chain D residue 290 ASP Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 376 ASP Chi-restraints excluded: chain D residue 388 VAL Chi-restraints excluded: chain D residue 412 ASN Chi-restraints excluded: chain D residue 416 LEU Chi-restraints excluded: chain D residue 433 ASN Chi-restraints excluded: chain D residue 485 ASN Chi-restraints excluded: chain D residue 536 VAL Chi-restraints excluded: chain D residue 593 VAL Chi-restraints excluded: chain D residue 614 ILE Chi-restraints excluded: chain D residue 625 LEU Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 635 HIS Chi-restraints excluded: chain D residue 647 VAL Chi-restraints excluded: chain D residue 699 ILE Chi-restraints excluded: chain D residue 715 ASN Chi-restraints excluded: chain D residue 780 LEU Chi-restraints excluded: chain D residue 819 LYS Chi-restraints excluded: chain D residue 822 GLU Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 856 GLN Chi-restraints excluded: chain D residue 861 LEU Chi-restraints excluded: chain D residue 884 ASP Chi-restraints excluded: chain D residue 995 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 555 random chunks: chunk 327 optimal weight: 5.9990 chunk 527 optimal weight: 0.9990 chunk 321 optimal weight: 5.9990 chunk 250 optimal weight: 3.9990 chunk 366 optimal weight: 8.9990 chunk 552 optimal weight: 30.0000 chunk 508 optimal weight: 10.0000 chunk 440 optimal weight: 10.0000 chunk 45 optimal weight: 2.9990 chunk 340 optimal weight: 40.0000 chunk 269 optimal weight: 0.0370 overall best weight: 2.8066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 820 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 555 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 592 HIS ** C 725 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 758 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 642 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 561 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8248 moved from start: 0.1821 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 45070 Z= 0.186 Angle : 0.570 20.483 61077 Z= 0.301 Chirality : 0.044 1.633 6950 Planarity : 0.004 0.072 7818 Dihedral : 8.881 89.812 6287 Min Nonbonded Distance : 1.842 Molprobity Statistics. All-atom Clashscore : 35.81 Ramachandran Plot: Outliers : 0.16 % Allowed : 8.83 % Favored : 91.01 % Rotamer: Outliers : 3.43 % Allowed : 27.31 % Favored : 69.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -0.85 (0.12), residues: 5544 helix: 0.61 (0.12), residues: 2017 sheet: -1.19 (0.18), residues: 782 loop : -1.24 (0.12), residues: 2745 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 696 HIS 0.006 0.001 HIS C 495 PHE 0.026 0.001 PHE F 606 TYR 0.014 0.001 TYR D 110 ARG 0.007 0.000 ARG A 780 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11088 Ramachandran restraints generated. 5544 Oldfield, 0 Emsley, 5544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 602 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 433 time to evaluate : 5.188 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 508 MET cc_start: 0.9425 (tpp) cc_final: 0.9167 (mpp) REVERT: A 966 LEU cc_start: 0.9367 (mm) cc_final: 0.9099 (pp) REVERT: A 973 GLU cc_start: 0.1887 (OUTLIER) cc_final: 0.1567 (pp20) REVERT: C 247 TYR cc_start: 0.8588 (m-80) cc_final: 0.8347 (t80) REVERT: C 314 PHE cc_start: 0.9245 (OUTLIER) cc_final: 0.7883 (m-80) REVERT: C 622 MET cc_start: 0.8299 (ppp) cc_final: 0.7976 (ppp) REVERT: E 510 TRP cc_start: 0.9294 (m-10) cc_final: 0.8891 (m-10) REVERT: F 219 LEU cc_start: 0.9750 (mm) cc_final: 0.9439 (mm) REVERT: B 153 LEU cc_start: 0.9395 (tp) cc_final: 0.9150 (tt) REVERT: B 635 HIS cc_start: 0.9028 (OUTLIER) cc_final: 0.8312 (t70) REVERT: B 750 MET cc_start: 0.9537 (tpt) cc_final: 0.9077 (tpp) REVERT: D 114 MET cc_start: 0.1871 (ppp) cc_final: 0.1652 (ppp) REVERT: D 360 MET cc_start: 0.8860 (tpp) cc_final: 0.8306 (mpp) REVERT: D 479 LEU cc_start: 0.9665 (tt) cc_final: 0.9457 (mp) REVERT: D 492 MET cc_start: 0.8876 (ptm) cc_final: 0.8646 (ptm) outliers start: 169 outliers final: 163 residues processed: 571 average time/residue: 1.0082 time to fit residues: 956.1553 Evaluate side-chains 591 residues out of total 4952 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 425 time to evaluate : 5.536 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 389 GLU Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 483 HIS Chi-restraints excluded: chain A residue 548 ASP Chi-restraints excluded: chain A residue 560 GLN Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 577 SER Chi-restraints excluded: chain A residue 604 ASP Chi-restraints excluded: chain A residue 679 THR Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 760 ILE Chi-restraints excluded: chain A residue 782 LEU Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain A residue 882 ASP Chi-restraints excluded: chain A residue 973 GLU Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 312 LEU Chi-restraints excluded: chain C residue 314 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 381 CYS Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain C residue 434 ILE Chi-restraints excluded: chain C residue 469 ARG Chi-restraints excluded: chain C residue 512 SER Chi-restraints excluded: chain C residue 513 PHE Chi-restraints excluded: chain C residue 522 ILE Chi-restraints excluded: chain C residue 635 LEU Chi-restraints excluded: chain C residue 641 SER Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 745 THR Chi-restraints excluded: chain C residue 820 GLN Chi-restraints excluded: chain C residue 850 LEU Chi-restraints excluded: chain C residue 874 LEU Chi-restraints excluded: chain C residue 884 ASP Chi-restraints excluded: chain C residue 897 ASP Chi-restraints excluded: chain C residue 903 GLU Chi-restraints excluded: chain C residue 914 GLN Chi-restraints excluded: chain C residue 926 HIS Chi-restraints excluded: chain C residue 974 THR Chi-restraints excluded: chain C residue 979 SER Chi-restraints excluded: chain C residue 993 LEU Chi-restraints excluded: chain E residue 255 LEU Chi-restraints excluded: chain E residue 293 SER Chi-restraints excluded: chain E residue 312 LEU Chi-restraints excluded: chain E residue 341 THR Chi-restraints excluded: chain E residue 350 LEU Chi-restraints excluded: chain E residue 366 GLN Chi-restraints excluded: chain E residue 369 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 452 ILE Chi-restraints excluded: chain E residue 459 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 547 TRP Chi-restraints excluded: chain E residue 604 ASP Chi-restraints excluded: chain E residue 622 MET Chi-restraints excluded: chain E residue 657 GLN Chi-restraints excluded: chain E residue 661 ASP Chi-restraints excluded: chain E residue 699 ILE Chi-restraints excluded: chain E residue 928 TRP Chi-restraints excluded: chain E residue 948 SER Chi-restraints excluded: chain E residue 960 LEU Chi-restraints excluded: chain E residue 971 VAL Chi-restraints excluded: chain E residue 972 HIS Chi-restraints excluded: chain E residue 993 LEU Chi-restraints excluded: chain E residue 994 LEU Chi-restraints excluded: chain E residue 1004 ILE Chi-restraints excluded: chain F residue 5 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 47 CYS Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 54 HIS Chi-restraints excluded: chain F residue 55 CYS Chi-restraints excluded: chain F residue 72 LEU Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 140 HIS Chi-restraints excluded: chain F residue 170 LEU Chi-restraints excluded: chain F residue 196 LYS Chi-restraints excluded: chain F residue 207 LEU Chi-restraints excluded: chain F residue 227 ASP Chi-restraints excluded: chain F residue 234 PHE Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 273 PHE Chi-restraints excluded: chain F residue 357 ASP Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 454 VAL Chi-restraints excluded: chain F residue 483 THR Chi-restraints excluded: chain F residue 505 LEU Chi-restraints excluded: chain F residue 522 THR Chi-restraints excluded: chain F residue 550 LEU Chi-restraints excluded: chain F residue 579 LEU Chi-restraints excluded: chain F residue 600 ASP Chi-restraints excluded: chain F residue 614 ILE Chi-restraints excluded: chain F residue 641 VAL Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 827 VAL Chi-restraints excluded: chain F residue 982 TRP Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 59 ASP Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 116 LEU Chi-restraints excluded: chain B residue 126 LEU Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 215 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 LEU Chi-restraints excluded: chain B residue 459 ASN Chi-restraints excluded: chain B residue 460 ILE Chi-restraints excluded: chain B residue 482 SER Chi-restraints excluded: chain B residue 515 ASN Chi-restraints excluded: chain B residue 561 GLN Chi-restraints excluded: chain B residue 573 ASN Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 627 ILE Chi-restraints excluded: chain B residue 631 TYR Chi-restraints excluded: chain B residue 635 HIS Chi-restraints excluded: chain B residue 654 SER Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 668 LEU Chi-restraints excluded: chain B residue 692 CYS Chi-restraints excluded: chain B residue 760 SER Chi-restraints excluded: chain B residue 779 THR Chi-restraints excluded: chain B residue 860 GLU Chi-restraints excluded: chain B residue 877 THR Chi-restraints excluded: chain B residue 894 ASP Chi-restraints excluded: chain B residue 897 LEU Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain D residue 23 TYR Chi-restraints excluded: chain D residue 85 CYS Chi-restraints excluded: chain D residue 115 ASP Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain D residue 204 SER Chi-restraints excluded: chain D residue 212 CYS Chi-restraints excluded: chain D residue 251 ILE Chi-restraints excluded: chain D residue 290 ASP Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 376 ASP Chi-restraints excluded: chain D residue 388 VAL Chi-restraints excluded: chain D residue 412 ASN Chi-restraints excluded: chain D residue 416 LEU Chi-restraints excluded: chain D residue 433 ASN Chi-restraints excluded: chain D residue 485 ASN Chi-restraints excluded: chain D residue 536 VAL Chi-restraints excluded: chain D residue 593 VAL Chi-restraints excluded: chain D residue 614 ILE Chi-restraints excluded: chain D residue 625 LEU Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 635 HIS Chi-restraints excluded: chain D residue 647 VAL Chi-restraints excluded: chain D residue 699 ILE Chi-restraints excluded: chain D residue 715 ASN Chi-restraints excluded: chain D residue 780 LEU Chi-restraints excluded: chain D residue 819 LYS Chi-restraints excluded: chain D residue 822 GLU Chi-restraints excluded: chain D residue 834 ASP Chi-restraints excluded: chain D residue 856 GLN Chi-restraints excluded: chain D residue 861 LEU Chi-restraints excluded: chain D residue 884 ASP Chi-restraints excluded: chain D residue 995 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 555 random chunks: chunk 349 optimal weight: 10.0000 chunk 469 optimal weight: 0.5980 chunk 134 optimal weight: 3.9990 chunk 405 optimal weight: 0.9980 chunk 65 optimal weight: 5.9990 chunk 122 optimal weight: 7.9990 chunk 440 optimal weight: 0.9990 chunk 184 optimal weight: 0.7980 chunk 452 optimal weight: 9.9990 chunk 55 optimal weight: 30.0000 chunk 81 optimal weight: 9.9990 overall best weight: 1.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 693 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 820 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 555 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 725 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 758 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 642 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 561 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.079578 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.056500 restraints weight = 692708.364| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3407 r_free = 0.3407 target = 0.059051 restraints weight = 348892.082| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3439 r_free = 0.3439 target = 0.060687 restraints weight = 223588.466| |-----------------------------------------------------------------------------| r_work (final): 0.3365 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3367 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3367 r_free = 0.3367 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.47 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3366 r_free = 0.3366 target_work(ls_wunit_k1) = 0.059 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3366 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8215 moved from start: 0.1845 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 45070 Z= 0.159 Angle : 0.563 20.423 61077 Z= 0.295 Chirality : 0.045 1.637 6950 Planarity : 0.004 0.081 7818 Dihedral : 8.693 88.926 6287 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 32.88 Ramachandran Plot: Outliers : 0.16 % Allowed : 8.07 % Favored : 91.77 % Rotamer: Outliers : 2.89 % Allowed : 27.92 % Favored : 69.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -0.62 (0.12), residues: 5544 helix: 0.82 (0.12), residues: 2024 sheet: -1.07 (0.19), residues: 766 loop : -1.12 (0.12), residues: 2754 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 696 HIS 0.005 0.001 HIS E 483 PHE 0.030 0.001 PHE F 606 TYR 0.013 0.001 TYR F 446 ARG 0.010 0.000 ARG A 780 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 15588.11 seconds wall clock time: 273 minutes 36.22 seconds (16416.22 seconds total)