Starting phenix.real_space_refine on Sun Feb 18 12:16:44 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e96_27957/02_2024/8e96_27957.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e96_27957/02_2024/8e96_27957.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.38 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e96_27957/02_2024/8e96_27957.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e96_27957/02_2024/8e96_27957.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e96_27957/02_2024/8e96_27957.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e96_27957/02_2024/8e96_27957.pdb" } resolution = 3.38 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= 0.006 sd= 0.021 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 97 5.16 5 C 13914 2.51 5 N 3830 2.21 5 O 4083 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 679": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 224": "OD1" <-> "OD2" Residue "B PHE 422": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 556": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 664": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 710": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 554": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 647": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 901": "OE1" <-> "OE2" Residue "D GLU 901": "OE1" <-> "OE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 21924 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 5695 Number of conformers: 1 Conformer: "" Number of residues, atoms: 738, 5695 Classifications: {'peptide': 738} Incomplete info: {'truncation_to_alanine': 43} Link IDs: {'PTRANS': 31, 'TRANS': 706} Chain breaks: 4 Unresolved non-hydrogen bonds: 163 Unresolved non-hydrogen angles: 209 Unresolved non-hydrogen dihedrals: 138 Unresolved non-hydrogen chiralities: 19 Planarities with less than four sites: {'ASP:plan': 3, 'TYR:plan': 1, 'TRP:plan': 2, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 3, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 77 Chain: "B" Number of atoms: 5229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 684, 5229 Classifications: {'peptide': 684} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 651} Chain breaks: 7 Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 140 Unresolved non-hydrogen dihedrals: 96 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'PHE:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 54 Chain: "C" Number of atoms: 5606 Number of conformers: 1 Conformer: "" Number of residues, atoms: 721, 5606 Classifications: {'peptide': 721} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 30, 'TRANS': 690} Chain breaks: 5 Unresolved non-hydrogen bonds: 119 Unresolved non-hydrogen angles: 149 Unresolved non-hydrogen dihedrals: 102 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 2, 'PHE:plan': 2, 'ARG:plan': 4, 'TRP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 54 Chain: "D" Number of atoms: 5280 Number of conformers: 1 Conformer: "" Number of residues, atoms: 691, 5280 Classifications: {'peptide': 691} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 656} Chain breaks: 5 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 89 Unresolved non-hydrogen angles: 115 Unresolved non-hydrogen dihedrals: 76 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'PHE:plan': 1, 'TYR:plan': 1, 'ARG:plan': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 32 Chain: "A" Number of atoms: 19 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 19 Unusual residues: {'NAG': 1} Classifications: {'peptide': 1, 'undetermined': 1} Modifications used: {'COO': 1} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 24 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 24 Unusual residues: {'NAG': 1} Classifications: {'peptide': 1, 'undetermined': 1} Modifications used: {'COO': 1} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {'NAG': 3} Classifications: {'peptide': 1, 'undetermined': 3} Modifications used: {'COO': 1} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "D" Number of atoms: 24 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 24 Unusual residues: {'NAG': 1} Classifications: {'peptide': 1, 'undetermined': 1} Modifications used: {'COO': 1} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 11.43, per 1000 atoms: 0.52 Number of scatterers: 21924 At special positions: 0 Unit cell: (119.84, 145.52, 177.192, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 97 16.00 O 4083 8.00 N 3830 7.00 C 13914 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=13, symmetry=0 Simple disulfide: pdb=" SG CYS A 79 " - pdb=" SG CYS A 308 " distance=2.03 Simple disulfide: pdb=" SG CYS A 436 " - pdb=" SG CYS A 455 " distance=2.03 Simple disulfide: pdb=" SG CYS A 744 " - pdb=" SG CYS A 798 " distance=2.03 Simple disulfide: pdb=" SG CYS B 104 " - pdb=" SG CYS B 348 " distance=2.03 Simple disulfide: pdb=" SG CYS B 455 " - pdb=" SG CYS B 483 " distance=2.03 Simple disulfide: pdb=" SG CYS B 462 " - pdb=" SG CYS B 484 " distance=2.03 Simple disulfide: pdb=" SG CYS C 79 " - pdb=" SG CYS C 308 " distance=2.03 Simple disulfide: pdb=" SG CYS C 420 " - pdb=" SG CYS C 454 " distance=2.03 Simple disulfide: pdb=" SG CYS C 436 " - pdb=" SG CYS C 455 " distance=2.03 Simple disulfide: pdb=" SG CYS D 104 " - pdb=" SG CYS D 348 " distance=2.03 Simple disulfide: pdb=" SG CYS D 455 " - pdb=" SG CYS D 483 " distance=2.03 Simple disulfide: pdb=" SG CYS D 462 " - pdb=" SG CYS D 484 " distance=2.03 Simple disulfide: pdb=" SG CYS D 773 " - pdb=" SG CYS D 828 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG A 902 " - " ASN A 771 " " NAG B 902 " - " ASN B 715 " " NAG C 902 " - " ASN C 276 " " NAG C 903 " - " ASN C 350 " " NAG C 904 " - " ASN C 771 " " NAG D 902 " - " ASN D 715 " Time building additional restraints: 7.76 Conformation dependent library (CDL) restraints added in 4.3 seconds 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5264 Finding SS restraints... Secondary structure from input PDB file: 109 helices and 34 sheets defined 39.7% alpha, 11.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.31 Creating SS restraints... Processing helix chain 'A' and resid 35 through 53 removed outlier: 3.558A pdb=" N GLU A 39 " --> pdb=" O THR A 35 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N MET A 41 " --> pdb=" O LYS A 37 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N PHE A 42 " --> pdb=" O HIS A 38 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA A 49 " --> pdb=" O ALA A 45 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ASN A 50 " --> pdb=" O VAL A 46 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS A 51 " --> pdb=" O ASN A 47 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS A 53 " --> pdb=" O ALA A 49 " (cutoff:3.500A) Processing helix chain 'A' and resid 73 through 81 removed outlier: 3.503A pdb=" N VAL A 78 " --> pdb=" O MET A 74 " (cutoff:3.500A) Processing helix chain 'A' and resid 82 through 85 Processing helix chain 'A' and resid 103 through 111 removed outlier: 4.046A pdb=" N VAL A 107 " --> pdb=" O THR A 103 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N SER A 108 " --> pdb=" O PRO A 104 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ALA A 111 " --> pdb=" O VAL A 107 " (cutoff:3.500A) Processing helix chain 'A' and resid 112 through 115 Processing helix chain 'A' and resid 146 through 158 removed outlier: 4.126A pdb=" N VAL A 150 " --> pdb=" O HIS A 146 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLU A 153 " --> pdb=" O SER A 149 " (cutoff:3.500A) Processing helix chain 'A' and resid 170 through 185 removed outlier: 3.562A pdb=" N LEU A 183 " --> pdb=" O ARG A 179 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLU A 185 " --> pdb=" O GLU A 181 " (cutoff:3.500A) Processing helix chain 'A' and resid 186 through 188 No H-bonds generated for 'chain 'A' and resid 186 through 188' Processing helix chain 'A' and resid 205 through 212 removed outlier: 3.637A pdb=" N GLU A 210 " --> pdb=" O LEU A 207 " (cutoff:3.500A) Processing helix chain 'A' and resid 224 through 238 removed outlier: 3.930A pdb=" N THR A 230 " --> pdb=" O ASP A 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL A 231 " --> pdb=" O ASP A 227 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ALA A 236 " --> pdb=" O TYR A 232 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N MET A 237 " --> pdb=" O ARG A 233 " (cutoff:3.500A) Processing helix chain 'A' and resid 256 through 262 removed outlier: 4.051A pdb=" N ARG A 260 " --> pdb=" O ASN A 257 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N TYR A 261 " --> pdb=" O ALA A 258 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ALA A 262 " --> pdb=" O LEU A 259 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 296 removed outlier: 3.634A pdb=" N GLN A 290 " --> pdb=" O GLY A 286 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N HIS A 293 " --> pdb=" O ALA A 289 " (cutoff:3.500A) Processing helix chain 'A' and resid 318 through 326 removed outlier: 3.610A pdb=" N LYS A 322 " --> pdb=" O GLY A 318 " (cutoff:3.500A) Processing helix chain 'A' and resid 459 through 471 removed outlier: 3.788A pdb=" N LEU A 463 " --> pdb=" O CYS A 459 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE A 464 " --> pdb=" O ILE A 460 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N LYS A 465 " --> pdb=" O ASP A 461 " (cutoff:3.500A) Processing helix chain 'A' and resid 501 through 506 removed outlier: 4.077A pdb=" N LEU A 506 " --> pdb=" O MET A 502 " (cutoff:3.500A) Processing helix chain 'A' and resid 520 through 525 removed outlier: 3.746A pdb=" N GLN A 525 " --> pdb=" O ASN A 521 " (cutoff:3.500A) Processing helix chain 'A' and resid 561 through 582 removed outlier: 3.861A pdb=" N VAL A 570 " --> pdb=" O VAL A 566 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N HIS A 571 " --> pdb=" O GLY A 567 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N VAL A 572 " --> pdb=" O LEU A 568 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N MET A 576 " --> pdb=" O VAL A 572 " (cutoff:3.500A) Processing helix chain 'A' and resid 604 through 615 removed outlier: 3.739A pdb=" N PHE A 609 " --> pdb=" O SER A 605 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER A 610 " --> pdb=" O ALA A 606 " (cutoff:3.500A) Processing helix chain 'A' and resid 627 through 655 removed outlier: 4.134A pdb=" N VAL A 635 " --> pdb=" O ILE A 631 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N TRP A 636 " --> pdb=" O LEU A 632 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ALA A 637 " --> pdb=" O GLY A 633 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLY A 638 " --> pdb=" O MET A 634 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ILE A 643 " --> pdb=" O PHE A 639 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL A 644 " --> pdb=" O ALA A 640 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LEU A 655 " --> pdb=" O LEU A 651 " (cutoff:3.500A) Processing helix chain 'A' and resid 669 through 674 Processing helix chain 'A' and resid 687 through 695 removed outlier: 3.506A pdb=" N ARG A 695 " --> pdb=" O ILE A 691 " (cutoff:3.500A) Processing helix chain 'A' and resid 699 through 704 removed outlier: 3.820A pdb=" N ARG A 704 " --> pdb=" O SER A 700 " (cutoff:3.500A) Processing helix chain 'A' and resid 713 through 723 Processing helix chain 'A' and resid 735 through 743 removed outlier: 3.802A pdb=" N SER A 741 " --> pdb=" O GLU A 737 " (cutoff:3.500A) Processing helix chain 'A' and resid 768 through 782 removed outlier: 3.948A pdb=" N LYS A 778 " --> pdb=" O LEU A 774 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLU A 781 " --> pdb=" O LEU A 777 " (cutoff:3.500A) Processing helix chain 'A' and resid 784 through 792 removed outlier: 3.862A pdb=" N ASP A 789 " --> pdb=" O MET A 785 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N LYS A 790 " --> pdb=" O GLU A 786 " (cutoff:3.500A) Processing helix chain 'B' and resid 59 through 65 removed outlier: 3.757A pdb=" N ALA B 63 " --> pdb=" O GLY B 59 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA B 64 " --> pdb=" O PRO B 60 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLU B 65 " --> pdb=" O ALA B 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 59 through 65' Processing helix chain 'B' and resid 68 through 77 removed outlier: 4.050A pdb=" N ALA B 72 " --> pdb=" O ARG B 68 " (cutoff:3.500A) Processing helix chain 'B' and resid 98 through 108 removed outlier: 4.276A pdb=" N GLN B 102 " --> pdb=" O SER B 98 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N CYS B 104 " --> pdb=" O VAL B 100 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP B 105 " --> pdb=" O LEU B 101 " (cutoff:3.500A) Processing helix chain 'B' and resid 126 through 138 removed outlier: 3.752A pdb=" N LEU B 133 " --> pdb=" O ILE B 129 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN B 136 " --> pdb=" O PHE B 132 " (cutoff:3.500A) Processing helix chain 'B' and resid 167 through 172 Processing helix chain 'B' and resid 173 through 182 removed outlier: 3.510A pdb=" N LEU B 179 " --> pdb=" O ILE B 175 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLU B 181 " --> pdb=" O GLU B 177 " (cutoff:3.500A) Processing helix chain 'B' and resid 196 through 209 removed outlier: 3.703A pdb=" N PHE B 200 " --> pdb=" O GLY B 196 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU B 207 " --> pdb=" O TYR B 203 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 237 Processing helix chain 'B' and resid 252 through 264 removed outlier: 3.925A pdb=" N VAL B 256 " --> pdb=" O GLU B 252 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU B 262 " --> pdb=" O ARG B 258 " (cutoff:3.500A) Processing helix chain 'B' and resid 311 through 314 removed outlier: 3.910A pdb=" N ASP B 314 " --> pdb=" O GLY B 311 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 311 through 314' Processing helix chain 'B' and resid 315 through 330 removed outlier: 3.759A pdb=" N VAL B 326 " --> pdb=" O ALA B 322 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL B 327 " --> pdb=" O GLY B 323 " (cutoff:3.500A) Processing helix chain 'B' and resid 331 through 338 removed outlier: 4.069A pdb=" N LEU B 335 " --> pdb=" O ALA B 331 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG B 336 " --> pdb=" O GLN B 332 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ASP B 337 " --> pdb=" O ALA B 333 " (cutoff:3.500A) Processing helix chain 'B' and resid 358 through 364 removed outlier: 4.369A pdb=" N ARG B 362 " --> pdb=" O GLU B 358 " (cutoff:3.500A) Processing helix chain 'B' and resid 486 through 499 removed outlier: 3.510A pdb=" N ILE B 491 " --> pdb=" O PHE B 487 " (cutoff:3.500A) Processing helix chain 'B' and resid 523 through 530 Processing helix chain 'B' and resid 543 through 548 removed outlier: 3.666A pdb=" N GLU B 548 " --> pdb=" O GLU B 544 " (cutoff:3.500A) Processing helix chain 'B' and resid 634 through 641 removed outlier: 3.532A pdb=" N VAL B 640 " --> pdb=" O LEU B 636 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N PHE B 641 " --> pdb=" O TRP B 637 " (cutoff:3.500A) Processing helix chain 'B' and resid 655 through 681 removed outlier: 3.538A pdb=" N VAL B 659 " --> pdb=" O SER B 655 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE B 664 " --> pdb=" O LEU B 660 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE B 665 " --> pdb=" O VAL B 661 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA B 666 " --> pdb=" O TRP B 662 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N VAL B 667 " --> pdb=" O ALA B 663 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE B 668 " --> pdb=" O PHE B 664 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N THR B 674 " --> pdb=" O LEU B 670 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA B 675 " --> pdb=" O ALA B 671 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASN B 676 " --> pdb=" O SER B 672 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N MET B 681 " --> pdb=" O LEU B 677 " (cutoff:3.500A) Processing helix chain 'B' and resid 695 through 700 removed outlier: 3.886A pdb=" N GLN B 699 " --> pdb=" O ASP B 695 " (cutoff:3.500A) Processing helix chain 'B' and resid 700 through 705 removed outlier: 3.791A pdb=" N GLN B 704 " --> pdb=" O ARG B 700 " (cutoff:3.500A) Processing helix chain 'B' and resid 717 through 724 Processing helix chain 'B' and resid 726 through 734 removed outlier: 4.086A pdb=" N SER B 731 " --> pdb=" O PRO B 727 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR B 732 " --> pdb=" O ASP B 728 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N MET B 733 " --> pdb=" O MET B 729 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N VAL B 734 " --> pdb=" O HIS B 730 " (cutoff:3.500A) Processing helix chain 'B' and resid 742 through 751 removed outlier: 3.807A pdb=" N THR B 746 " --> pdb=" O GLU B 742 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLN B 747 " --> pdb=" O GLU B 743 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LEU B 748 " --> pdb=" O ALA B 744 " (cutoff:3.500A) Processing helix chain 'B' and resid 762 through 767 Processing helix chain 'B' and resid 799 through 813 removed outlier: 3.649A pdb=" N LEU B 805 " --> pdb=" O ARG B 801 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU B 811 " --> pdb=" O LEU B 807 " (cutoff:3.500A) Processing helix chain 'B' and resid 819 through 824 Processing helix chain 'B' and resid 848 through 862 removed outlier: 3.700A pdb=" N LEU B 861 " --> pdb=" O GLY B 857 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N VAL B 862 " --> pdb=" O LEU B 858 " (cutoff:3.500A) Processing helix chain 'C' and resid 35 through 54 removed outlier: 3.505A pdb=" N GLU C 39 " --> pdb=" O THR C 35 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLN C 40 " --> pdb=" O ARG C 36 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG C 43 " --> pdb=" O GLU C 39 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLU C 44 " --> pdb=" O GLN C 40 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLN C 48 " --> pdb=" O GLU C 44 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ALA C 49 " --> pdb=" O ALA C 45 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN C 50 " --> pdb=" O VAL C 46 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N LYS C 51 " --> pdb=" O ASN C 47 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG C 52 " --> pdb=" O GLN C 48 " (cutoff:3.500A) Processing helix chain 'C' and resid 71 through 82 removed outlier: 3.582A pdb=" N ALA C 75 " --> pdb=" O ALA C 71 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU C 76 " --> pdb=" O ILE C 72 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N CYS C 79 " --> pdb=" O ALA C 75 " (cutoff:3.500A) Processing helix chain 'C' and resid 83 through 85 No H-bonds generated for 'chain 'C' and resid 83 through 85' Processing helix chain 'C' and resid 103 through 111 removed outlier: 3.817A pdb=" N VAL C 107 " --> pdb=" O THR C 103 " (cutoff:3.500A) Processing helix chain 'C' and resid 112 through 115 Processing helix chain 'C' and resid 143 through 146 Processing helix chain 'C' and resid 147 through 158 removed outlier: 3.557A pdb=" N GLU C 153 " --> pdb=" O SER C 149 " (cutoff:3.500A) Processing helix chain 'C' and resid 170 through 185 Processing helix chain 'C' and resid 205 through 212 Processing helix chain 'C' and resid 226 through 238 removed outlier: 3.661A pdb=" N THR C 230 " --> pdb=" O ASP C 226 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LEU C 238 " --> pdb=" O ALA C 234 " (cutoff:3.500A) Processing helix chain 'C' and resid 251 through 260 removed outlier: 7.327A pdb=" N GLY C 256 " --> pdb=" O GLU C 253 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N ASN C 257 " --> pdb=" O ILE C 254 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ALA C 258 " --> pdb=" O SER C 255 " (cutoff:3.500A) Processing helix chain 'C' and resid 277 through 294 removed outlier: 3.633A pdb=" N SER C 282 " --> pdb=" O SER C 278 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASP C 283 " --> pdb=" O ALA C 279 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLY C 286 " --> pdb=" O SER C 282 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N VAL C 287 " --> pdb=" O ASP C 283 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL C 288 " --> pdb=" O ALA C 284 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL C 292 " --> pdb=" O VAL C 288 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N HIS C 293 " --> pdb=" O ALA C 289 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLU C 294 " --> pdb=" O GLN C 290 " (cutoff:3.500A) Processing helix chain 'C' and resid 318 through 320 No H-bonds generated for 'chain 'C' and resid 318 through 320' Processing helix chain 'C' and resid 321 through 327 Processing helix chain 'C' and resid 459 through 470 removed outlier: 3.804A pdb=" N LYS C 465 " --> pdb=" O ASP C 461 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG C 468 " --> pdb=" O ILE C 464 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR C 469 " --> pdb=" O LYS C 465 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N MET C 470 " --> pdb=" O LEU C 466 " (cutoff:3.500A) Processing helix chain 'C' and resid 501 through 506 removed outlier: 3.622A pdb=" N LEU C 506 " --> pdb=" O MET C 502 " (cutoff:3.500A) Processing helix chain 'C' and resid 520 through 525 removed outlier: 3.555A pdb=" N GLN C 525 " --> pdb=" O ASN C 521 " (cutoff:3.500A) Processing helix chain 'C' and resid 560 through 575 removed outlier: 3.787A pdb=" N VAL C 566 " --> pdb=" O LEU C 562 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLY C 567 " --> pdb=" O TRP C 563 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL C 570 " --> pdb=" O VAL C 566 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N VAL C 575 " --> pdb=" O HIS C 571 " (cutoff:3.500A) Processing helix chain 'C' and resid 603 through 607 removed outlier: 3.828A pdb=" N ALA C 606 " --> pdb=" O LEU C 603 " (cutoff:3.500A) Processing helix chain 'C' and resid 608 through 615 removed outlier: 3.876A pdb=" N LEU C 615 " --> pdb=" O TRP C 611 " (cutoff:3.500A) Processing helix chain 'C' and resid 627 through 655 removed outlier: 3.646A pdb=" N GLY C 638 " --> pdb=" O MET C 634 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHE C 639 " --> pdb=" O VAL C 635 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N MET C 641 " --> pdb=" O ALA C 637 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR C 647 " --> pdb=" O ILE C 643 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU C 651 " --> pdb=" O TYR C 647 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA C 652 " --> pdb=" O THR C 648 " (cutoff:3.500A) Processing helix chain 'C' and resid 669 through 674 removed outlier: 3.541A pdb=" N ARG C 673 " --> pdb=" O ASP C 669 " (cutoff:3.500A) Processing helix chain 'C' and resid 687 through 693 Processing helix chain 'C' and resid 694 through 695 No H-bonds generated for 'chain 'C' and resid 694 through 695' Processing helix chain 'C' and resid 696 through 700 Processing helix chain 'C' and resid 713 through 723 removed outlier: 3.678A pdb=" N ILE C 718 " --> pdb=" O ALA C 714 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N GLN C 719 " --> pdb=" O ALA C 715 " (cutoff:3.500A) Processing helix chain 'C' and resid 733 through 744 removed outlier: 4.184A pdb=" N PHE C 738 " --> pdb=" O ALA C 734 " (cutoff:3.500A) Processing helix chain 'C' and resid 768 through 782 removed outlier: 3.511A pdb=" N VAL C 772 " --> pdb=" O TRP C 768 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N SER C 773 " --> pdb=" O LYS C 769 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N LEU C 777 " --> pdb=" O SER C 773 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N GLU C 781 " --> pdb=" O LEU C 777 " (cutoff:3.500A) Processing helix chain 'C' and resid 783 through 793 removed outlier: 3.526A pdb=" N ASP C 789 " --> pdb=" O MET C 785 " (cutoff:3.500A) Processing helix chain 'D' and resid 59 through 64 Processing helix chain 'D' and resid 68 through 73 Processing helix chain 'D' and resid 97 through 110 removed outlier: 3.514A pdb=" N GLY D 109 " --> pdb=" O ASP D 105 " (cutoff:3.500A) Processing helix chain 'D' and resid 123 through 125 No H-bonds generated for 'chain 'D' and resid 123 through 125' Processing helix chain 'D' and resid 126 through 136 removed outlier: 3.635A pdb=" N LEU D 130 " --> pdb=" O VAL D 126 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASP D 131 " --> pdb=" O ALA D 127 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLN D 136 " --> pdb=" O PHE D 132 " (cutoff:3.500A) Processing helix chain 'D' and resid 146 through 150 removed outlier: 3.802A pdb=" N LEU D 150 " --> pdb=" O GLY D 147 " (cutoff:3.500A) Processing helix chain 'D' and resid 172 through 177 Processing helix chain 'D' and resid 196 through 209 removed outlier: 3.513A pdb=" N SER D 202 " --> pdb=" O ARG D 198 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TYR D 203 " --> pdb=" O ALA D 199 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE D 204 " --> pdb=" O PHE D 200 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLU D 205 " --> pdb=" O LEU D 201 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N VAL D 206 " --> pdb=" O SER D 202 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU D 207 " --> pdb=" O TYR D 203 " (cutoff:3.500A) Processing helix chain 'D' and resid 228 through 237 removed outlier: 3.511A pdb=" N LEU D 232 " --> pdb=" O GLY D 228 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER D 233 " --> pdb=" O GLU D 229 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA D 234 " --> pdb=" O ALA D 230 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLN D 235 " --> pdb=" O VAL D 231 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ARG D 237 " --> pdb=" O SER D 233 " (cutoff:3.500A) Processing helix chain 'D' and resid 252 through 263 removed outlier: 3.723A pdb=" N ALA D 263 " --> pdb=" O ALA D 259 " (cutoff:3.500A) Processing helix chain 'D' and resid 315 through 338 removed outlier: 3.875A pdb=" N ALA D 321 " --> pdb=" O ALA D 317 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA D 322 " --> pdb=" O ARG D 318 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY D 323 " --> pdb=" O ARG D 319 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL D 327 " --> pdb=" O GLY D 323 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA D 333 " --> pdb=" O ARG D 329 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU D 334 " --> pdb=" O GLY D 330 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ARG D 336 " --> pdb=" O GLN D 332 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ASP D 337 " --> pdb=" O ALA D 333 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N TYR D 338 " --> pdb=" O LEU D 334 " (cutoff:3.500A) Processing helix chain 'D' and resid 357 through 364 removed outlier: 3.867A pdb=" N HIS D 361 " --> pdb=" O GLU D 358 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N ARG D 362 " --> pdb=" O SER D 359 " (cutoff:3.500A) Processing helix chain 'D' and resid 486 through 500 removed outlier: 3.515A pdb=" N ILE D 491 " --> pdb=" O PHE D 487 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N HIS D 497 " --> pdb=" O LYS D 493 " (cutoff:3.500A) Processing helix chain 'D' and resid 522 through 530 removed outlier: 3.690A pdb=" N TYR D 530 " --> pdb=" O GLY D 526 " (cutoff:3.500A) Processing helix chain 'D' and resid 543 through 548 removed outlier: 3.564A pdb=" N GLU D 548 " --> pdb=" O GLU D 544 " (cutoff:3.500A) Processing helix chain 'D' and resid 653 through 677 removed outlier: 4.147A pdb=" N LEU D 660 " --> pdb=" O LYS D 656 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N VAL D 661 " --> pdb=" O ILE D 657 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N PHE D 665 " --> pdb=" O VAL D 661 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ALA D 666 " --> pdb=" O TRP D 662 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N VAL D 667 " --> pdb=" O ALA D 663 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE D 668 " --> pdb=" O PHE D 664 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA D 675 " --> pdb=" O ALA D 671 " (cutoff:3.500A) Processing helix chain 'D' and resid 678 through 680 No H-bonds generated for 'chain 'D' and resid 678 through 680' Processing helix chain 'D' and resid 695 through 700 removed outlier: 3.541A pdb=" N GLN D 699 " --> pdb=" O ASP D 695 " (cutoff:3.500A) Processing helix chain 'D' and resid 717 through 726 Processing helix chain 'D' and resid 726 through 734 removed outlier: 3.511A pdb=" N HIS D 730 " --> pdb=" O TYR D 726 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N SER D 731 " --> pdb=" O PRO D 727 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N TYR D 732 " --> pdb=" O ASP D 728 " (cutoff:3.500A) Processing helix chain 'D' and resid 735 through 737 No H-bonds generated for 'chain 'D' and resid 735 through 737' Processing helix chain 'D' and resid 740 through 750 removed outlier: 3.702A pdb=" N THR D 746 " --> pdb=" O GLU D 742 " (cutoff:3.500A) Processing helix chain 'D' and resid 759 through 769 Processing helix chain 'D' and resid 770 through 773 Processing helix chain 'D' and resid 799 through 813 removed outlier: 3.559A pdb=" N LEU D 805 " --> pdb=" O ARG D 801 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA D 806 " --> pdb=" O PRO D 802 " (cutoff:3.500A) Processing helix chain 'D' and resid 814 through 824 Processing helix chain 'D' and resid 847 through 862 Processing sheet with id=AA1, first strand: chain 'A' and resid 59 through 62 removed outlier: 7.692A pdb=" N TYR A 88 " --> pdb=" O ILE A 26 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N ASN A 28 " --> pdb=" O TYR A 88 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N ILE A 90 " --> pdb=" O ASN A 28 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N GLY A 30 " --> pdb=" O ILE A 90 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N VAL A 92 " --> pdb=" O GLY A 30 " (cutoff:3.500A) removed outlier: 8.053A pdb=" N LEU A 119 " --> pdb=" O TYR A 88 " (cutoff:3.500A) removed outlier: 5.950A pdb=" N ILE A 90 " --> pdb=" O LEU A 119 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 193 through 196 removed outlier: 6.453A pdb=" N LEU A 165 " --> pdb=" O LEU A 195 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ILE A 164 " --> pdb=" O ILE A 220 " (cutoff:3.500A) removed outlier: 8.215A pdb=" N SER A 222 " --> pdb=" O ILE A 164 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N LEU A 166 " --> pdb=" O SER A 222 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ILE A 219 " --> pdb=" O LEU A 248 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 270 through 271 removed outlier: 6.332A pdb=" N ASN A 355 " --> pdb=" O GLN A 363 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N GLN A 363 " --> pdb=" O ASN A 355 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N GLN A 357 " --> pdb=" O LEU A 361 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N LEU A 361 " --> pdb=" O GLN A 357 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 410 through 413 removed outlier: 6.700A pdb=" N ILE A 435 " --> pdb=" O VAL A 476 " (cutoff:3.500A) removed outlier: 7.885A pdb=" N LEU A 478 " --> pdb=" O ILE A 435 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N THR A 437 " --> pdb=" O LEU A 478 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU A 398 " --> pdb=" O GLU A 475 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N HIS A 477 " --> pdb=" O LEU A 398 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE A 400 " --> pdb=" O HIS A 477 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N MET A 512 " --> pdb=" O LYS A 399 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 527 through 528 Processing sheet with id=AA6, first strand: chain 'A' and resid 681 through 682 removed outlier: 7.480A pdb=" N ALA A 682 " --> pdb=" O ILE A 730 " (cutoff:3.500A) removed outlier: 9.870A pdb=" N ASP A 732 " --> pdb=" O ALA A 682 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 87 through 91 removed outlier: 6.419A pdb=" N LEU B 55 " --> pdb=" O LEU B 89 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N LEU B 91 " --> pdb=" O LEU B 55 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N PHE B 57 " --> pdb=" O LEU B 91 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA B 54 " --> pdb=" O VAL B 116 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N VAL B 142 " --> pdb=" O VAL B 115 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N ILE B 141 " --> pdb=" O LEU B 162 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 216 through 222 removed outlier: 8.475A pdb=" N PHE B 187 " --> pdb=" O GLY B 219 " (cutoff:3.500A) removed outlier: 9.112A pdb=" N LEU B 221 " --> pdb=" O PHE B 187 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N ALA B 189 " --> pdb=" O LEU B 221 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N ILE B 243 " --> pdb=" O SER B 186 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHE B 273 " --> pdb=" O ARG B 244 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU B 246 " --> pdb=" O PHE B 273 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N VAL B 307 " --> pdb=" O MET B 274 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ALA B 306 " --> pdb=" O ILE B 390 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N VAL B 388 " --> pdb=" O ARG B 308 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 367 through 369 Processing sheet with id=AB1, first strand: chain 'B' and resid 502 through 507 Processing sheet with id=AB2, first strand: chain 'B' and resid 444 through 446 removed outlier: 3.728A pdb=" N CYS B 483 " --> pdb=" O GLU B 446 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 515 through 517 Processing sheet with id=AB4, first strand: chain 'B' and resid 551 through 552 Processing sheet with id=AB5, first strand: chain 'B' and resid 756 through 758 Processing sheet with id=AB6, first strand: chain 'B' and resid 756 through 758 removed outlier: 6.672A pdb=" N THR B 559 " --> pdb=" O THR B 786 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N THR B 786 " --> pdb=" O THR B 559 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 64 through 66 removed outlier: 6.673A pdb=" N ASN C 28 " --> pdb=" O VAL C 87 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ALA C 89 " --> pdb=" O ASN C 28 " (cutoff:3.500A) removed outlier: 8.320A pdb=" N LEU C 119 " --> pdb=" O TYR C 88 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N ILE C 90 " --> pdb=" O LEU C 119 " (cutoff:3.500A) removed outlier: 7.574A pdb=" N LEU C 121 " --> pdb=" O ILE C 90 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N VAL C 92 " --> pdb=" O LEU C 121 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 196 through 197 removed outlier: 7.751A pdb=" N PHE C 197 " --> pdb=" O LEU C 165 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N VAL C 167 " --> pdb=" O PHE C 197 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 267 through 268 removed outlier: 3.680A pdb=" N GLY C 268 " --> pdb=" O MET C 354 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 473 through 478 removed outlier: 6.930A pdb=" N LEU C 398 " --> pdb=" O GLU C 475 " (cutoff:3.500A) removed outlier: 8.361A pdb=" N HIS C 477 " --> pdb=" O LEU C 398 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N ILE C 400 " --> pdb=" O HIS C 477 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 411 through 413 removed outlier: 3.540A pdb=" N GLY C 438 " --> pdb=" O VAL C 451 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 487 through 488 removed outlier: 3.708A pdb=" N GLU C 497 " --> pdb=" O GLU C 488 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 527 through 528 Processing sheet with id=AC5, first strand: chain 'C' and resid 535 through 536 Processing sheet with id=AC6, first strand: chain 'C' and resid 681 through 682 removed outlier: 6.993A pdb=" N ALA C 682 " --> pdb=" O ILE C 730 " (cutoff:3.500A) removed outlier: 9.336A pdb=" N ASP C 732 " --> pdb=" O ALA C 682 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ILE C 540 " --> pdb=" O THR C 749 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'D' and resid 50 through 51 Processing sheet with id=AC8, first strand: chain 'D' and resid 87 through 88 removed outlier: 6.823A pdb=" N ALA D 54 " --> pdb=" O VAL D 116 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N VAL D 115 " --> pdb=" O VAL D 142 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'D' and resid 216 through 222 removed outlier: 7.974A pdb=" N PHE D 187 " --> pdb=" O GLY D 219 " (cutoff:3.500A) removed outlier: 9.220A pdb=" N LEU D 221 " --> pdb=" O PHE D 187 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N ALA D 189 " --> pdb=" O LEU D 221 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILE D 243 " --> pdb=" O SER D 186 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG D 244 " --> pdb=" O VAL D 271 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N VAL D 307 " --> pdb=" O MET D 274 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N LEU D 304 " --> pdb=" O LEU D 392 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N THR D 397 " --> pdb=" O THR D 393 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'D' and resid 368 through 369 Processing sheet with id=AD2, first strand: chain 'D' and resid 402 through 405 removed outlier: 3.887A pdb=" N ARG D 410 " --> pdb=" O SER D 403 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'D' and resid 434 through 435 removed outlier: 3.515A pdb=" N ALA D 435 " --> pdb=" O MET D 535 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'D' and resid 444 through 447 Processing sheet with id=AD5, first strand: chain 'D' and resid 516 through 517 Processing sheet with id=AD6, first strand: chain 'D' and resid 756 through 758 Processing sheet with id=AD7, first strand: chain 'D' and resid 756 through 758 removed outlier: 4.732A pdb=" N ILE D 561 " --> pdb=" O ALA D 785 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ALA D 785 " --> pdb=" O ILE D 561 " (cutoff:3.500A) 670 hydrogen bonds defined for protein. 1836 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: 7.28 Time building geometry restraints manager: 8.42 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 7255 1.34 - 1.46: 5054 1.46 - 1.58: 9918 1.58 - 1.70: 0 1.70 - 1.82: 157 Bond restraints: 22384 Sorted by residual: bond pdb=" C1 NAG D 902 " pdb=" O5 NAG D 902 " ideal model delta sigma weight residual 1.406 1.443 -0.037 2.00e-02 2.50e+03 3.40e+00 bond pdb=" C1 NAG C 903 " pdb=" O5 NAG C 903 " ideal model delta sigma weight residual 1.406 1.440 -0.034 2.00e-02 2.50e+03 2.84e+00 bond pdb=" C THR A 105 " pdb=" N PRO A 106 " ideal model delta sigma weight residual 1.335 1.358 -0.023 1.36e-02 5.41e+03 2.83e+00 bond pdb=" C1 NAG C 902 " pdb=" O5 NAG C 902 " ideal model delta sigma weight residual 1.406 1.435 -0.029 2.00e-02 2.50e+03 2.15e+00 bond pdb=" C5 NAG C 904 " pdb=" O5 NAG C 904 " ideal model delta sigma weight residual 1.413 1.439 -0.026 2.00e-02 2.50e+03 1.63e+00 ... (remaining 22379 not shown) Histogram of bond angle deviations from ideal: 97.05 - 104.45: 351 104.45 - 111.85: 10670 111.85 - 119.25: 7697 119.25 - 126.66: 11288 126.66 - 134.06: 362 Bond angle restraints: 30368 Sorted by residual: angle pdb=" N PRO D 477 " pdb=" CA PRO D 477 " pdb=" CB PRO D 477 " ideal model delta sigma weight residual 103.00 110.40 -7.40 1.10e+00 8.26e-01 4.53e+01 angle pdb=" N VAL B 426 " pdb=" CA VAL B 426 " pdb=" C VAL B 426 " ideal model delta sigma weight residual 112.80 109.01 3.79 1.15e+00 7.56e-01 1.08e+01 angle pdb=" CB MET C 125 " pdb=" CG MET C 125 " pdb=" SD MET C 125 " ideal model delta sigma weight residual 112.70 122.12 -9.42 3.00e+00 1.11e-01 9.87e+00 angle pdb=" C PHE A 533 " pdb=" CA PHE A 533 " pdb=" CB PHE A 533 " ideal model delta sigma weight residual 110.95 106.12 4.83 1.55e+00 4.16e-01 9.71e+00 angle pdb=" N VAL A 204 " pdb=" CA VAL A 204 " pdb=" C VAL A 204 " ideal model delta sigma weight residual 111.88 108.89 2.99 1.06e+00 8.90e-01 7.97e+00 ... (remaining 30363 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.65: 11976 17.65 - 35.30: 1196 35.30 - 52.95: 225 52.95 - 70.60: 35 70.60 - 88.25: 22 Dihedral angle restraints: 13454 sinusoidal: 5293 harmonic: 8161 Sorted by residual: dihedral pdb=" CB CYS D 462 " pdb=" SG CYS D 462 " pdb=" SG CYS D 484 " pdb=" CB CYS D 484 " ideal model delta sinusoidal sigma weight residual -86.00 -172.09 86.09 1 1.00e+01 1.00e-02 8.95e+01 dihedral pdb=" CB CYS B 462 " pdb=" SG CYS B 462 " pdb=" SG CYS B 484 " pdb=" CB CYS B 484 " ideal model delta sinusoidal sigma weight residual -86.00 -159.46 73.46 1 1.00e+01 1.00e-02 6.87e+01 dihedral pdb=" CB CYS B 455 " pdb=" SG CYS B 455 " pdb=" SG CYS B 483 " pdb=" CB CYS B 483 " ideal model delta sinusoidal sigma weight residual 93.00 164.60 -71.60 1 1.00e+01 1.00e-02 6.57e+01 ... (remaining 13451 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.086: 3171 0.086 - 0.172: 253 0.172 - 0.258: 5 0.258 - 0.345: 0 0.345 - 0.431: 1 Chirality restraints: 3430 Sorted by residual: chirality pdb=" C1 NAG C 904 " pdb=" ND2 ASN C 771 " pdb=" C2 NAG C 904 " pdb=" O5 NAG C 904 " both_signs ideal model delta sigma weight residual False -2.40 -1.97 -0.43 2.00e-01 2.50e+01 4.64e+00 chirality pdb=" CA PRO D 477 " pdb=" N PRO D 477 " pdb=" C PRO D 477 " pdb=" CB PRO D 477 " both_signs ideal model delta sigma weight residual False 2.72 2.49 0.23 2.00e-01 2.50e+01 1.30e+00 chirality pdb=" CB VAL C 426 " pdb=" CA VAL C 426 " pdb=" CG1 VAL C 426 " pdb=" CG2 VAL C 426 " both_signs ideal model delta sigma weight residual False -2.63 -2.41 -0.22 2.00e-01 2.50e+01 1.19e+00 ... (remaining 3427 not shown) Planarity restraints: 3924 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP A 315 " 0.018 2.00e-02 2.50e+03 1.51e-02 5.71e+00 pdb=" CG TRP A 315 " -0.041 2.00e-02 2.50e+03 pdb=" CD1 TRP A 315 " 0.016 2.00e-02 2.50e+03 pdb=" CD2 TRP A 315 " -0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP A 315 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 TRP A 315 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A 315 " -0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 315 " 0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 315 " 0.006 2.00e-02 2.50e+03 pdb=" CH2 TRP A 315 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ARG D 700 " -0.038 5.00e-02 4.00e+02 5.74e-02 5.27e+00 pdb=" N PRO D 701 " 0.099 5.00e-02 4.00e+02 pdb=" CA PRO D 701 " -0.030 5.00e-02 4.00e+02 pdb=" CD PRO D 701 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB ASN D 715 " 0.022 2.00e-02 2.50e+03 2.05e-02 5.26e+00 pdb=" CG ASN D 715 " -0.032 2.00e-02 2.50e+03 pdb=" OD1 ASN D 715 " 0.006 2.00e-02 2.50e+03 pdb=" ND2 ASN D 715 " -0.014 2.00e-02 2.50e+03 pdb=" C1 NAG D 902 " 0.018 2.00e-02 2.50e+03 ... (remaining 3921 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 528 2.70 - 3.25: 21623 3.25 - 3.80: 31826 3.80 - 4.35: 40832 4.35 - 4.90: 68133 Nonbonded interactions: 162942 Sorted by model distance: nonbonded pdb=" O HIS B 794 " pdb=" OG SER B 797 " model vdw 2.149 2.440 nonbonded pdb=" NE2 GLN C 86 " pdb=" O PRO C 304 " model vdw 2.192 2.520 nonbonded pdb=" OD2 ASP D 759 " pdb=" OH TYR D 789 " model vdw 2.215 2.440 nonbonded pdb=" O GLU D 405 " pdb=" OG1 THR D 408 " model vdw 2.216 2.440 nonbonded pdb=" OG SER D 166 " pdb=" OE1 GLN D 171 " model vdw 2.230 2.440 ... (remaining 162937 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 25 and (name N or name CA or name C or name O or name CB \ )) or resid 26 through 322 or (resid 323 and (name N or name CA or name C or nam \ e O or name CB )) or resid 324 through 439 or resid 449 through 489 or resid 496 \ through 547 or resid 549 or (resid 554 and (name N or name CA or name C or name \ O or name CB )) or resid 560 through 568 or (resid 569 through 577 and (name N \ or name CA or name C or name O or name CB )) or resid 603 through 617 or (resid \ 626 through 627 and (name N or name CA or name C or name O or name CB )) or resi \ d 628 through 630 or (resid 631 through 632 and (name N or name CA or name C or \ name O or name CB )) or resid 633 or (resid 634 and (name N or name CA or name C \ or name O or name CB )) or resid 635 through 654 or (resid 655 and (name N or n \ ame CA or name C or name O or name CB )) or resid 656 through 796 or resid 902)) \ selection = (chain 'C' and (resid 25 through 547 or (resid 553 and (name N or name CA or nam \ e C or name O or name CB )) or resid 558 or (resid 560 and (name N or name CA or \ name C or name O or name CB )) or resid 561 or (resid 562 through 566 and (name \ N or name CA or name C or name O or name CB )) or (resid 567 through 603 and (n \ ame N or name CA or name C or name O or name CB )) or resid 604 through 609 or ( \ resid 610 through 611 and (name N or name CA or name C or name O or name CB )) o \ r resid 612 through 617 or resid 626 through 653 or (resid 654 through 655 and ( \ name N or name CA or name C or name O or name CB )) or resid 656 or (resid 657 t \ hrough 659 and (name N or name CA or name C or name O or name CB )) or resid 660 \ or (resid 661 through 662 and (name N or name CA or name C or name O or name CB \ )) or resid 663 through 677 or (resid 678 and (name N or name CA or name C or n \ ame O or name CB )) or resid 679 through 724 or (resid 725 and (name N or name C \ A or name C or name O or name CB )) or resid 726 through 796 or resid 904)) } ncs_group { reference = (chain 'B' and ((resid 48 through 49 and (name N or name CA or name C or name O \ or name CB )) or resid 50 through 217 or (resid 218 and (name N or name CA or na \ me C or name O or name CB )) or resid 219 through 478 or (resid 479 and (name N \ or name CA or name C or name O or name CB )) or resid 480 through 568 or resid 6 \ 52 or (resid 653 through 658 and (name N or name CA or name C or name O or name \ CB )) or resid 659 or (resid 660 through 663 and (name N or name CA or name C or \ name O or name CB )) or resid 664 through 862 or resid 901 through 902)) selection = (chain 'D' and (resid 48 through 278 or resid 298 through 339 or resid 344 throu \ gh 351 or (resid 352 through 353 and (name N or name CA or name C or name O or n \ ame CB )) or resid 354 through 477 or resid 480 through 681 or resid 690 through \ 829 or resid 846 through 862 or resid 901 through 902)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic 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: 6.330 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: 0.030 Extract box with map and model: 16.070 Check model and map are aligned: 0.330 Set scattering table: 0.200 Process input model: 55.250 Find NCS groups from input model: 1.700 Set up NCS constraints: 0.090 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: 0.000 Load rotamer database and sin/cos tables:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 82.820 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7181 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 0.037 22384 Z= 0.195 Angle : 0.551 9.424 30368 Z= 0.285 Chirality : 0.044 0.431 3430 Planarity : 0.004 0.057 3918 Dihedral : 14.282 88.250 8151 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 8.15 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.50 % Favored : 93.39 % Rotamer: Outliers : 0.00 % Allowed : 0.35 % Favored : 99.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % 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: -1.58 (0.16), residues: 2784 helix: -0.64 (0.17), residues: 890 sheet: -0.68 (0.27), residues: 401 loop : -1.38 (0.16), residues: 1493 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.001 TRP A 315 HIS 0.005 0.001 HIS B 346 PHE 0.019 0.001 PHE B 161 TYR 0.019 0.001 TYR C 261 ARG 0.007 0.000 ARG A 43 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 241 time to evaluate : 2.438 Fit side-chains REVERT: A 43 ARG cc_start: 0.8505 (mtp85) cc_final: 0.8248 (mmm-85) REVERT: B 265 LEU cc_start: 0.7332 (mp) cc_final: 0.6529 (tt) REVERT: C 74 MET cc_start: 0.8419 (tpt) cc_final: 0.8122 (tpp) REVERT: C 290 GLN cc_start: 0.7125 (tm-30) cc_final: 0.6807 (tm-30) REVERT: C 643 ILE cc_start: 0.8452 (pt) cc_final: 0.8223 (pt) outliers start: 0 outliers final: 0 residues processed: 241 average time/residue: 0.3468 time to fit residues: 129.2688 Evaluate side-chains 205 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 205 time to evaluate : 2.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 238 optimal weight: 6.9990 chunk 213 optimal weight: 0.7980 chunk 118 optimal weight: 2.9990 chunk 73 optimal weight: 40.0000 chunk 144 optimal weight: 10.0000 chunk 114 optimal weight: 0.9980 chunk 221 optimal weight: 3.9990 chunk 85 optimal weight: 10.0000 chunk 134 optimal weight: 0.0000 chunk 164 optimal weight: 0.0470 chunk 256 optimal weight: 0.5980 overall best weight: 0.4882 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7136 moved from start: 0.1100 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 22384 Z= 0.162 Angle : 0.557 8.236 30368 Z= 0.291 Chirality : 0.044 0.310 3430 Planarity : 0.004 0.040 3918 Dihedral : 4.796 59.055 3191 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.07 % Allowed : 6.61 % Favored : 93.32 % Rotamer: Outliers : 0.62 % Allowed : 8.05 % Favored : 91.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % 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: -1.47 (0.16), residues: 2784 helix: -0.27 (0.17), residues: 961 sheet: -0.52 (0.28), residues: 385 loop : -1.59 (0.16), residues: 1438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP A 315 HIS 0.004 0.001 HIS C 780 PHE 0.045 0.002 PHE B 669 TYR 0.031 0.001 TYR C 261 ARG 0.007 0.000 ARG A 43 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 234 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 220 time to evaluate : 2.455 Fit side-chains REVERT: A 41 MET cc_start: 0.8392 (mpp) cc_final: 0.8103 (mpp) REVERT: A 392 TYR cc_start: 0.6080 (t80) cc_final: 0.5835 (t80) REVERT: C 290 GLN cc_start: 0.7584 (tm-30) cc_final: 0.7081 (tm-30) REVERT: C 643 ILE cc_start: 0.8607 (pt) cc_final: 0.8399 (pt) REVERT: D 384 ASN cc_start: 0.7955 (p0) cc_final: 0.7449 (p0) REVERT: D 404 TRP cc_start: 0.7442 (t-100) cc_final: 0.6956 (t-100) outliers start: 14 outliers final: 8 residues processed: 226 average time/residue: 0.3249 time to fit residues: 116.5600 Evaluate side-chains 216 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 208 time to evaluate : 2.424 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain B residue 202 SER Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 214 LEU Chi-restraints excluded: chain C residue 261 TYR Chi-restraints excluded: chain C residue 762 MET Chi-restraints excluded: chain D residue 206 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 142 optimal weight: 10.0000 chunk 79 optimal weight: 20.0000 chunk 213 optimal weight: 0.8980 chunk 174 optimal weight: 2.9990 chunk 70 optimal weight: 3.9990 chunk 256 optimal weight: 0.0870 chunk 277 optimal weight: 0.0060 chunk 228 optimal weight: 7.9990 chunk 254 optimal weight: 0.5980 chunk 87 optimal weight: 10.0000 chunk 205 optimal weight: 0.9990 overall best weight: 0.5176 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 521 ASN ** B 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7127 moved from start: 0.1392 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 22384 Z= 0.143 Angle : 0.515 8.491 30368 Z= 0.264 Chirality : 0.043 0.277 3430 Planarity : 0.004 0.040 3918 Dihedral : 4.520 59.272 3191 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 7.76 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.14 % Favored : 93.75 % Rotamer: Outliers : 0.79 % Allowed : 11.65 % Favored : 87.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % 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: -1.30 (0.16), residues: 2784 helix: 0.06 (0.17), residues: 959 sheet: -0.56 (0.27), residues: 400 loop : -1.60 (0.16), residues: 1425 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP A 315 HIS 0.008 0.001 HIS D 197 PHE 0.027 0.001 PHE B 669 TYR 0.027 0.001 TYR C 261 ARG 0.008 0.000 ARG D 198 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 237 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 219 time to evaluate : 2.504 Fit side-chains REVERT: A 127 ILE cc_start: 0.8195 (OUTLIER) cc_final: 0.7974 (mp) REVERT: A 247 TRP cc_start: 0.7750 (m100) cc_final: 0.7318 (m100) REVERT: B 265 LEU cc_start: 0.7171 (mp) cc_final: 0.6290 (tt) REVERT: B 658 MET cc_start: 0.7781 (ppp) cc_final: 0.7402 (ppp) REVERT: B 820 GLU cc_start: 0.7296 (OUTLIER) cc_final: 0.7028 (pm20) REVERT: C 290 GLN cc_start: 0.7598 (tm-30) cc_final: 0.7105 (tm-30) REVERT: C 706 MET cc_start: 0.4660 (mmp) cc_final: 0.3919 (mmm) REVERT: D 404 TRP cc_start: 0.7457 (t-100) cc_final: 0.6909 (t-100) outliers start: 18 outliers final: 9 residues processed: 230 average time/residue: 0.3168 time to fit residues: 116.3376 Evaluate side-chains 216 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 205 time to evaluate : 2.386 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain B residue 202 SER Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 466 LEU Chi-restraints excluded: chain B residue 564 MET Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 214 LEU Chi-restraints excluded: chain C residue 762 MET Chi-restraints excluded: chain D residue 499 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 253 optimal weight: 7.9990 chunk 192 optimal weight: 6.9990 chunk 133 optimal weight: 0.4980 chunk 28 optimal weight: 9.9990 chunk 122 optimal weight: 0.8980 chunk 172 optimal weight: 2.9990 chunk 257 optimal weight: 4.9990 chunk 272 optimal weight: 3.9990 chunk 134 optimal weight: 2.9990 chunk 244 optimal weight: 5.9990 chunk 73 optimal weight: 30.0000 overall best weight: 2.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 134 HIS ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 794 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 101 HIS ** C 293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 346 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7221 moved from start: 0.1524 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.058 22384 Z= 0.356 Angle : 0.606 7.407 30368 Z= 0.313 Chirality : 0.047 0.312 3430 Planarity : 0.004 0.045 3918 Dihedral : 4.835 50.491 3191 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 9.12 Ramachandran Plot: Outliers : 0.14 % Allowed : 7.33 % Favored : 92.53 % Rotamer: Outliers : 1.63 % Allowed : 13.37 % Favored : 85.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % 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: -1.45 (0.16), residues: 2784 helix: -0.00 (0.17), residues: 969 sheet: -0.83 (0.27), residues: 399 loop : -1.70 (0.16), residues: 1416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 315 HIS 0.010 0.001 HIS A 404 PHE 0.038 0.002 PHE A 458 TYR 0.016 0.001 TYR A 410 ARG 0.004 0.000 ARG B 532 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 252 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 215 time to evaluate : 2.565 Fit side-chains REVERT: A 41 MET cc_start: 0.8257 (mpp) cc_final: 0.7318 (tpt) REVERT: A 127 ILE cc_start: 0.8183 (OUTLIER) cc_final: 0.7956 (mp) REVERT: A 247 TRP cc_start: 0.7832 (m100) cc_final: 0.7412 (m100) REVERT: A 315 TRP cc_start: 0.6459 (p-90) cc_final: 0.5833 (p-90) REVERT: A 400 ILE cc_start: 0.8199 (OUTLIER) cc_final: 0.7153 (tt) REVERT: A 774 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8578 (mp) REVERT: A 777 LEU cc_start: 0.8292 (OUTLIER) cc_final: 0.8085 (mt) REVERT: B 265 LEU cc_start: 0.7194 (mp) cc_final: 0.6949 (mp) REVERT: B 556 PHE cc_start: 0.7541 (OUTLIER) cc_final: 0.7262 (m-80) REVERT: B 658 MET cc_start: 0.7808 (ppp) cc_final: 0.7434 (ppp) REVERT: C 275 LYS cc_start: 0.7915 (mmtm) cc_final: 0.7550 (mmmm) REVERT: C 290 GLN cc_start: 0.7607 (tm-30) cc_final: 0.7084 (tm-30) outliers start: 37 outliers final: 19 residues processed: 241 average time/residue: 0.3052 time to fit residues: 118.4222 Evaluate side-chains 228 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 204 time to evaluate : 2.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 209 MET Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 735 VAL Chi-restraints excluded: chain A residue 774 LEU Chi-restraints excluded: chain A residue 777 LEU Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 202 SER Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 556 PHE Chi-restraints excluded: chain B residue 564 MET Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 83 ILE Chi-restraints excluded: chain C residue 214 LEU Chi-restraints excluded: chain C residue 292 VAL Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 505 LEU Chi-restraints excluded: chain C residue 762 MET Chi-restraints excluded: chain D residue 206 VAL Chi-restraints excluded: chain D residue 499 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 227 optimal weight: 8.9990 chunk 154 optimal weight: 0.9980 chunk 3 optimal weight: 0.8980 chunk 202 optimal weight: 0.7980 chunk 112 optimal weight: 6.9990 chunk 232 optimal weight: 2.9990 chunk 188 optimal weight: 0.9990 chunk 0 optimal weight: 20.0000 chunk 139 optimal weight: 6.9990 chunk 244 optimal weight: 6.9990 chunk 68 optimal weight: 3.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 794 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 101 HIS ** C 293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 346 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7190 moved from start: 0.1634 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 22384 Z= 0.219 Angle : 0.542 7.672 30368 Z= 0.280 Chirality : 0.044 0.317 3430 Planarity : 0.004 0.041 3918 Dihedral : 4.652 53.628 3191 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 8.39 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.90 % Favored : 93.00 % Rotamer: Outliers : 1.72 % Allowed : 15.13 % Favored : 83.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % 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: -1.32 (0.16), residues: 2784 helix: 0.16 (0.17), residues: 964 sheet: -0.82 (0.27), residues: 397 loop : -1.64 (0.16), residues: 1423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP B 184 HIS 0.007 0.001 HIS C 101 PHE 0.022 0.002 PHE A 458 TYR 0.020 0.001 TYR C 261 ARG 0.008 0.000 ARG D 198 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 251 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 212 time to evaluate : 2.418 Fit side-chains REVERT: A 127 ILE cc_start: 0.8193 (OUTLIER) cc_final: 0.7977 (mp) REVERT: A 247 TRP cc_start: 0.7794 (m100) cc_final: 0.7458 (m100) REVERT: A 315 TRP cc_start: 0.6517 (p-90) cc_final: 0.5929 (p-90) REVERT: A 400 ILE cc_start: 0.8095 (OUTLIER) cc_final: 0.7018 (tt) REVERT: A 735 VAL cc_start: 0.7418 (OUTLIER) cc_final: 0.7015 (p) REVERT: B 110 LEU cc_start: 0.8339 (mp) cc_final: 0.7774 (tt) REVERT: B 132 PHE cc_start: 0.8300 (t80) cc_final: 0.7890 (t80) REVERT: B 265 LEU cc_start: 0.7205 (mp) cc_final: 0.6962 (mp) REVERT: B 658 MET cc_start: 0.7772 (ppp) cc_final: 0.7404 (ppp) REVERT: B 820 GLU cc_start: 0.7418 (OUTLIER) cc_final: 0.7214 (pt0) REVERT: C 33 LEU cc_start: 0.6831 (mm) cc_final: 0.6466 (mt) REVERT: C 275 LYS cc_start: 0.7998 (mmtm) cc_final: 0.7571 (mmmm) REVERT: C 290 GLN cc_start: 0.7581 (tm-30) cc_final: 0.7355 (tm-30) REVERT: C 533 PHE cc_start: 0.7618 (OUTLIER) cc_final: 0.6931 (m-80) REVERT: C 780 HIS cc_start: 0.9120 (OUTLIER) cc_final: 0.7995 (m-70) outliers start: 39 outliers final: 23 residues processed: 240 average time/residue: 0.3277 time to fit residues: 125.9481 Evaluate side-chains 234 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 205 time to evaluate : 2.274 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 209 MET Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 570 VAL Chi-restraints excluded: chain A residue 663 ARG Chi-restraints excluded: chain A residue 735 VAL Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 202 SER Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 466 LEU Chi-restraints excluded: chain B residue 564 MET Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 83 ILE Chi-restraints excluded: chain C residue 214 LEU Chi-restraints excluded: chain C residue 296 LEU Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 505 LEU Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 762 MET Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain D residue 52 ASN Chi-restraints excluded: chain D residue 206 VAL Chi-restraints excluded: chain D residue 499 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 91 optimal weight: 40.0000 chunk 245 optimal weight: 2.9990 chunk 53 optimal weight: 10.0000 chunk 160 optimal weight: 1.9990 chunk 67 optimal weight: 1.9990 chunk 272 optimal weight: 2.9990 chunk 226 optimal weight: 0.8980 chunk 126 optimal weight: 3.9990 chunk 22 optimal weight: 8.9990 chunk 90 optimal weight: 5.9990 chunk 143 optimal weight: 7.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 794 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 101 HIS ** C 293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7227 moved from start: 0.1745 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 22384 Z= 0.336 Angle : 0.590 7.788 30368 Z= 0.306 Chirality : 0.046 0.326 3430 Planarity : 0.004 0.046 3918 Dihedral : 4.809 51.170 3191 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 9.10 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.65 % Favored : 92.24 % Rotamer: Outliers : 1.89 % Allowed : 16.09 % Favored : 82.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % 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: -1.41 (0.16), residues: 2784 helix: 0.13 (0.17), residues: 970 sheet: -0.86 (0.27), residues: 387 loop : -1.74 (0.16), residues: 1427 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 315 HIS 0.009 0.001 HIS A 404 PHE 0.041 0.002 PHE B 669 TYR 0.019 0.001 TYR C 261 ARG 0.005 0.000 ARG D 198 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 211 time to evaluate : 2.571 Fit side-chains revert: symmetry clash REVERT: A 127 ILE cc_start: 0.8184 (OUTLIER) cc_final: 0.7983 (mp) REVERT: A 247 TRP cc_start: 0.7857 (m100) cc_final: 0.7455 (m100) REVERT: A 400 ILE cc_start: 0.8162 (OUTLIER) cc_final: 0.7087 (tt) REVERT: A 774 LEU cc_start: 0.8881 (OUTLIER) cc_final: 0.8625 (mp) REVERT: B 132 PHE cc_start: 0.8332 (t80) cc_final: 0.7924 (t80) REVERT: B 265 LEU cc_start: 0.7207 (mp) cc_final: 0.6973 (mp) REVERT: B 556 PHE cc_start: 0.7608 (OUTLIER) cc_final: 0.7172 (m-80) REVERT: B 658 MET cc_start: 0.7785 (ppp) cc_final: 0.7425 (ppp) REVERT: B 820 GLU cc_start: 0.7458 (OUTLIER) cc_final: 0.7246 (pt0) REVERT: C 33 LEU cc_start: 0.6854 (mm) cc_final: 0.6524 (mt) REVERT: C 290 GLN cc_start: 0.7619 (tm-30) cc_final: 0.7364 (tm-30) REVERT: C 533 PHE cc_start: 0.7853 (OUTLIER) cc_final: 0.7228 (m-80) REVERT: C 777 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8205 (mp) REVERT: D 243 ILE cc_start: 0.8269 (mm) cc_final: 0.8036 (mm) outliers start: 43 outliers final: 28 residues processed: 242 average time/residue: 0.3045 time to fit residues: 118.4609 Evaluate side-chains 240 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 205 time to evaluate : 2.389 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 209 MET Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 570 VAL Chi-restraints excluded: chain A residue 663 ARG Chi-restraints excluded: chain A residue 735 VAL Chi-restraints excluded: chain A residue 774 LEU Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 202 SER Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 556 PHE Chi-restraints excluded: chain B residue 564 MET Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 83 ILE Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 214 LEU Chi-restraints excluded: chain C residue 296 LEU Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 505 LEU Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 762 MET Chi-restraints excluded: chain C residue 777 LEU Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain D residue 52 ASN Chi-restraints excluded: chain D residue 206 VAL Chi-restraints excluded: chain D residue 456 ILE Chi-restraints excluded: chain D residue 499 ILE Chi-restraints excluded: chain D residue 517 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 263 optimal weight: 6.9990 chunk 30 optimal weight: 0.6980 chunk 155 optimal weight: 4.9990 chunk 199 optimal weight: 0.0040 chunk 154 optimal weight: 0.6980 chunk 229 optimal weight: 0.4980 chunk 152 optimal weight: 1.9990 chunk 271 optimal weight: 1.9990 chunk 170 optimal weight: 0.8980 chunk 165 optimal weight: 5.9990 chunk 125 optimal weight: 3.9990 overall best weight: 0.5592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 794 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 101 HIS ** C 293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7159 moved from start: 0.1828 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 22384 Z= 0.144 Angle : 0.518 8.052 30368 Z= 0.266 Chirality : 0.043 0.298 3430 Planarity : 0.004 0.043 3918 Dihedral : 4.484 59.321 3191 Min Nonbonded Distance : 2.117 Molprobity Statistics. All-atom Clashscore : 8.25 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.21 % Favored : 93.68 % Rotamer: Outliers : 1.36 % Allowed : 17.55 % Favored : 81.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % 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 (0.16), residues: 2784 helix: 0.30 (0.17), residues: 973 sheet: -0.71 (0.27), residues: 383 loop : -1.69 (0.16), residues: 1428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 184 HIS 0.008 0.001 HIS C 101 PHE 0.022 0.001 PHE B 161 TYR 0.021 0.001 TYR C 261 ARG 0.002 0.000 ARG C 260 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 245 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 214 time to evaluate : 2.444 Fit side-chains REVERT: A 41 MET cc_start: 0.8235 (mpp) cc_final: 0.7487 (tpt) REVERT: A 127 ILE cc_start: 0.8205 (OUTLIER) cc_final: 0.7998 (mp) REVERT: A 400 ILE cc_start: 0.8048 (OUTLIER) cc_final: 0.6969 (tt) REVERT: B 132 PHE cc_start: 0.8256 (t80) cc_final: 0.7888 (t80) REVERT: B 265 LEU cc_start: 0.7188 (mp) cc_final: 0.6183 (tt) REVERT: B 658 MET cc_start: 0.7742 (ppp) cc_final: 0.7364 (ppp) REVERT: B 820 GLU cc_start: 0.7427 (OUTLIER) cc_final: 0.7191 (pt0) REVERT: C 33 LEU cc_start: 0.6779 (mm) cc_final: 0.6428 (mt) REVERT: C 290 GLN cc_start: 0.7640 (tm-30) cc_final: 0.7412 (tm-30) REVERT: C 533 PHE cc_start: 0.7518 (OUTLIER) cc_final: 0.6744 (m-80) REVERT: C 780 HIS cc_start: 0.9075 (OUTLIER) cc_final: 0.8486 (m170) REVERT: D 198 ARG cc_start: 0.8576 (mmt180) cc_final: 0.8357 (mmt180) REVERT: D 243 ILE cc_start: 0.8246 (mm) cc_final: 0.8016 (mm) outliers start: 31 outliers final: 18 residues processed: 232 average time/residue: 0.3189 time to fit residues: 118.1016 Evaluate side-chains 232 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 209 time to evaluate : 2.293 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 209 MET Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 570 VAL Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 466 LEU Chi-restraints excluded: chain B residue 564 MET Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 83 ILE Chi-restraints excluded: chain C residue 214 LEU Chi-restraints excluded: chain C residue 296 LEU Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 762 MET Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain D residue 206 VAL Chi-restraints excluded: chain D residue 393 THR Chi-restraints excluded: chain D residue 499 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 168 optimal weight: 0.0170 chunk 108 optimal weight: 4.9990 chunk 162 optimal weight: 5.9990 chunk 81 optimal weight: 8.9990 chunk 53 optimal weight: 5.9990 chunk 52 optimal weight: 0.0070 chunk 172 optimal weight: 2.9990 chunk 185 optimal weight: 0.6980 chunk 134 optimal weight: 0.2980 chunk 25 optimal weight: 4.9990 chunk 213 optimal weight: 1.9990 overall best weight: 0.6038 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 794 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 101 HIS ** C 293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7156 moved from start: 0.1888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 22384 Z= 0.149 Angle : 0.518 8.117 30368 Z= 0.263 Chirality : 0.043 0.267 3430 Planarity : 0.003 0.040 3918 Dihedral : 4.354 58.783 3191 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 7.90 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.43 % Favored : 93.46 % Rotamer: Outliers : 1.54 % Allowed : 17.46 % Favored : 81.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % 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: -1.17 (0.16), residues: 2784 helix: 0.43 (0.17), residues: 968 sheet: -0.70 (0.27), residues: 387 loop : -1.68 (0.16), residues: 1429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 272 HIS 0.008 0.001 HIS C 101 PHE 0.046 0.001 PHE B 669 TYR 0.031 0.001 TYR B 363 ARG 0.008 0.000 ARG A 260 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 244 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 209 time to evaluate : 2.399 Fit side-chains REVERT: A 41 MET cc_start: 0.8227 (mpp) cc_final: 0.7539 (tpt) REVERT: A 400 ILE cc_start: 0.8041 (OUTLIER) cc_final: 0.6976 (tt) REVERT: A 785 MET cc_start: 0.7879 (mtt) cc_final: 0.7262 (mtt) REVERT: B 132 PHE cc_start: 0.8232 (t80) cc_final: 0.7881 (t80) REVERT: B 265 LEU cc_start: 0.7128 (mp) cc_final: 0.6129 (tt) REVERT: B 351 GLN cc_start: 0.4904 (mt0) cc_final: 0.4401 (tp40) REVERT: B 658 MET cc_start: 0.7746 (ppp) cc_final: 0.7380 (ppp) REVERT: B 820 GLU cc_start: 0.7426 (OUTLIER) cc_final: 0.7170 (pt0) REVERT: C 33 LEU cc_start: 0.6761 (mm) cc_final: 0.6409 (mt) REVERT: C 290 GLN cc_start: 0.7663 (tm-30) cc_final: 0.7119 (tm-30) REVERT: C 398 LEU cc_start: 0.8277 (OUTLIER) cc_final: 0.7977 (pp) REVERT: C 533 PHE cc_start: 0.7450 (OUTLIER) cc_final: 0.6727 (m-80) REVERT: C 780 HIS cc_start: 0.9050 (OUTLIER) cc_final: 0.8481 (m170) REVERT: D 243 ILE cc_start: 0.8274 (mm) cc_final: 0.8056 (mm) outliers start: 35 outliers final: 19 residues processed: 233 average time/residue: 0.3022 time to fit residues: 113.9107 Evaluate side-chains 231 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 207 time to evaluate : 2.595 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 209 MET Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 570 VAL Chi-restraints excluded: chain A residue 780 HIS Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 466 LEU Chi-restraints excluded: chain B residue 564 MET Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 83 ILE Chi-restraints excluded: chain C residue 296 LEU Chi-restraints excluded: chain C residue 398 LEU Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 762 MET Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain D residue 206 VAL Chi-restraints excluded: chain D residue 393 THR Chi-restraints excluded: chain D residue 499 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 247 optimal weight: 6.9990 chunk 260 optimal weight: 1.9990 chunk 237 optimal weight: 10.0000 chunk 253 optimal weight: 0.9980 chunk 152 optimal weight: 1.9990 chunk 110 optimal weight: 0.0570 chunk 198 optimal weight: 3.9990 chunk 77 optimal weight: 3.9990 chunk 228 optimal weight: 6.9990 chunk 239 optimal weight: 3.9990 chunk 252 optimal weight: 3.9990 overall best weight: 1.8104 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 794 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 101 HIS ** C 293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7206 moved from start: 0.1932 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 22384 Z= 0.284 Angle : 0.567 8.285 30368 Z= 0.291 Chirality : 0.045 0.301 3430 Planarity : 0.004 0.043 3918 Dihedral : 4.586 57.058 3191 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 8.55 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.97 % Favored : 92.92 % Rotamer: Outliers : 1.28 % Allowed : 17.77 % Favored : 80.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % 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: -1.22 (0.16), residues: 2784 helix: 0.37 (0.17), residues: 969 sheet: -0.76 (0.27), residues: 386 loop : -1.68 (0.16), residues: 1429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 498 HIS 0.007 0.001 HIS C 101 PHE 0.031 0.002 PHE A 458 TYR 0.019 0.001 TYR C 261 ARG 0.004 0.000 ARG C 337 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 212 time to evaluate : 2.499 Fit side-chains REVERT: A 41 MET cc_start: 0.8239 (mpp) cc_final: 0.7516 (tpt) REVERT: A 400 ILE cc_start: 0.8159 (OUTLIER) cc_final: 0.7100 (tt) REVERT: B 132 PHE cc_start: 0.8277 (t80) cc_final: 0.7906 (t80) REVERT: B 265 LEU cc_start: 0.7204 (mp) cc_final: 0.6214 (tt) REVERT: B 351 GLN cc_start: 0.4816 (mt0) cc_final: 0.4294 (tp40) REVERT: B 658 MET cc_start: 0.7754 (ppp) cc_final: 0.7387 (ppp) REVERT: B 820 GLU cc_start: 0.7487 (OUTLIER) cc_final: 0.7234 (pt0) REVERT: C 33 LEU cc_start: 0.6855 (mm) cc_final: 0.6522 (mt) REVERT: C 290 GLN cc_start: 0.7693 (tm-30) cc_final: 0.7435 (tm-30) REVERT: C 398 LEU cc_start: 0.8320 (OUTLIER) cc_final: 0.8098 (pp) REVERT: C 502 MET cc_start: 0.8207 (mmm) cc_final: 0.7996 (mmm) REVERT: C 533 PHE cc_start: 0.7733 (OUTLIER) cc_final: 0.7172 (m-80) REVERT: D 243 ILE cc_start: 0.8300 (mm) cc_final: 0.8093 (mm) outliers start: 29 outliers final: 22 residues processed: 231 average time/residue: 0.3070 time to fit residues: 115.4187 Evaluate side-chains 235 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 209 time to evaluate : 2.446 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 209 MET Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 570 VAL Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 202 SER Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 564 MET Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 83 ILE Chi-restraints excluded: chain C residue 296 LEU Chi-restraints excluded: chain C residue 398 LEU Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 762 MET Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain D residue 52 ASN Chi-restraints excluded: chain D residue 206 VAL Chi-restraints excluded: chain D residue 393 THR Chi-restraints excluded: chain D residue 499 ILE Chi-restraints excluded: chain D residue 517 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 166 optimal weight: 7.9990 chunk 267 optimal weight: 0.2980 chunk 163 optimal weight: 0.7980 chunk 127 optimal weight: 0.9990 chunk 186 optimal weight: 1.9990 chunk 280 optimal weight: 8.9990 chunk 258 optimal weight: 0.6980 chunk 223 optimal weight: 10.0000 chunk 23 optimal weight: 0.9990 chunk 172 optimal weight: 0.9990 chunk 137 optimal weight: 0.9990 overall best weight: 0.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 794 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 101 HIS ** C 293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7166 moved from start: 0.1960 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 22384 Z= 0.160 Angle : 0.526 9.000 30368 Z= 0.268 Chirality : 0.043 0.288 3430 Planarity : 0.004 0.039 3918 Dihedral : 4.427 58.955 3191 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 7.95 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.25 % Favored : 93.64 % Rotamer: Outliers : 1.06 % Allowed : 18.07 % Favored : 80.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % 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: -1.16 (0.16), residues: 2784 helix: 0.45 (0.17), residues: 975 sheet: -0.79 (0.27), residues: 398 loop : -1.67 (0.16), residues: 1411 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 498 HIS 0.008 0.001 HIS C 101 PHE 0.053 0.001 PHE B 669 TYR 0.021 0.001 TYR C 261 ARG 0.006 0.000 ARG A 124 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5568 Ramachandran restraints generated. 2784 Oldfield, 0 Emsley, 2784 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 211 time to evaluate : 2.679 Fit side-chains REVERT: A 41 MET cc_start: 0.8277 (mpp) cc_final: 0.7644 (tpt) REVERT: A 400 ILE cc_start: 0.8077 (OUTLIER) cc_final: 0.7032 (tt) REVERT: B 132 PHE cc_start: 0.8292 (t80) cc_final: 0.7921 (t80) REVERT: B 265 LEU cc_start: 0.7161 (mp) cc_final: 0.6167 (tt) REVERT: B 351 GLN cc_start: 0.4871 (mt0) cc_final: 0.4392 (tp40) REVERT: B 658 MET cc_start: 0.7757 (ppp) cc_final: 0.7392 (ppp) REVERT: B 820 GLU cc_start: 0.7489 (OUTLIER) cc_final: 0.7256 (pt0) REVERT: C 33 LEU cc_start: 0.6779 (mm) cc_final: 0.6429 (mt) REVERT: C 290 GLN cc_start: 0.7694 (tm-30) cc_final: 0.7430 (tm-30) REVERT: C 533 PHE cc_start: 0.7540 (OUTLIER) cc_final: 0.6885 (m-80) REVERT: C 780 HIS cc_start: 0.9084 (OUTLIER) cc_final: 0.7884 (m-70) outliers start: 24 outliers final: 19 residues processed: 224 average time/residue: 0.3033 time to fit residues: 109.6200 Evaluate side-chains 234 residues out of total 2396 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 211 time to evaluate : 2.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 209 MET Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 570 VAL Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 564 MET Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 83 ILE Chi-restraints excluded: chain C residue 296 LEU Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 762 MET Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain D residue 206 VAL Chi-restraints excluded: chain D residue 393 THR Chi-restraints excluded: chain D residue 499 ILE Chi-restraints excluded: chain D residue 517 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 177 optimal weight: 5.9990 chunk 238 optimal weight: 9.9990 chunk 68 optimal weight: 0.5980 chunk 206 optimal weight: 4.9990 chunk 33 optimal weight: 20.0000 chunk 62 optimal weight: 0.6980 chunk 224 optimal weight: 5.9990 chunk 93 optimal weight: 30.0000 chunk 230 optimal weight: 20.0000 chunk 28 optimal weight: 10.0000 chunk 41 optimal weight: 2.9990 overall best weight: 3.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 53 HIS A 101 HIS ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 794 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 101 HIS ** C 293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 363 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4140 r_free = 0.4140 target = 0.119544 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3487 r_free = 0.3487 target = 0.088831 restraints weight = 65741.794| |-----------------------------------------------------------------------------| r_work (start): 0.3443 rms_B_bonded: 3.60 r_work: 0.3193 rms_B_bonded: 3.44 restraints_weight: 0.5000 r_work (final): 0.3193 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7507 moved from start: 0.2086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.080 22384 Z= 0.456 Angle : 0.658 8.368 30368 Z= 0.341 Chirality : 0.049 0.349 3430 Planarity : 0.004 0.048 3918 Dihedral : 4.977 51.932 3191 Min Nonbonded Distance : 2.117 Molprobity Statistics. All-atom Clashscore : 9.72 Ramachandran Plot: Outliers : 0.14 % Allowed : 8.30 % Favored : 91.56 % Rotamer: Outliers : 1.41 % Allowed : 17.94 % Favored : 80.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -1.42 (0.16), residues: 2784 helix: 0.19 (0.17), residues: 981 sheet: -0.85 (0.28), residues: 361 loop : -1.80 (0.16), residues: 1442 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A 498 HIS 0.010 0.001 HIS D 197 PHE 0.047 0.003 PHE A 458 TYR 0.021 0.002 TYR A 410 ARG 0.007 0.000 ARG D 198 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4160.40 seconds wall clock time: 77 minutes 5.62 seconds (4625.62 seconds total)