Starting phenix.real_space_refine on Sun Dec 29 18:50:50 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8cxn_27061/12_2024/8cxn_27061_trim.cif Found real_map, /net/cci-nas-00/data/ceres_data/8cxn_27061/12_2024/8cxn_27061.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8cxn_27061/12_2024/8cxn_27061.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8cxn_27061/12_2024/8cxn_27061.map" model { file = "/net/cci-nas-00/data/ceres_data/8cxn_27061/12_2024/8cxn_27061_trim.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8cxn_27061/12_2024/8cxn_27061_trim.cif" } resolution = 2.9 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= 0.000 sd= 0.017 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: 5 Type Number sf(0) Gaussians S 135 5.16 5 C 18505 2.51 5 N 4856 2.21 5 O 5648 1.98 5 H 27987 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 66 residue(s): 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 57131 Number of models: 1 Model: "" Number of chains: 9 Chain: "A" Number of atoms: 16959 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 1100, 16945 Classifications: {'peptide': 1100} Link IDs: {'PTRANS': 55, 'TRANS': 1044} Chain breaks: 2 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 1100, 16945 Classifications: {'peptide': 1100} Link IDs: {'PTRANS': 55, 'TRANS': 1044} Chain breaks: 2 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 17133 Chain: "B" Number of atoms: 16967 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 1100, 16953 Classifications: {'peptide': 1100} Link IDs: {'CIS': 1, 'PTRANS': 55, 'TRANS': 1043} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 1100, 16953 Classifications: {'peptide': 1100} Link IDs: {'CIS': 1, 'PTRANS': 55, 'TRANS': 1043} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 17141 Chain: "C" Number of atoms: 16965 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 1100, 16951 Classifications: {'peptide': 1100} Link IDs: {'PTRANS': 55, 'TRANS': 1044} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 1100, 16951 Classifications: {'peptide': 1100} Link IDs: {'PTRANS': 55, 'TRANS': 1044} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 17139 Chain: "D" Number of atoms: 1940 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1940 Classifications: {'peptide': 126} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 1, 'TRANS': 124} Chain: "F" Number of atoms: 1940 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1940 Classifications: {'peptide': 126} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 1, 'TRANS': 124} Chain: "E" Number of atoms: 1940 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1940 Classifications: {'peptide': 126} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 1, 'TRANS': 124} Chain: "A" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "B" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "C" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Time building chain proxies: 32.94, per 1000 atoms: 0.58 Number of scatterers: 57131 At special positions: 0 Unit cell: (151.94, 167.99, 190.46, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 135 16.00 O 5648 8.00 N 4856 7.00 C 18505 6.00 H 27987 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=35, symmetry=0 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.04 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.04 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.03 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.03 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 96 " distance=2.03 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 96 " distance=2.03 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 96 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG A1304 " - " ASN A 331 " " NAG A1306 " - " ASN A 603 " " NAG A1307 " - " ASN A 616 " " NAG A1308 " - " ASN A 657 " " NAG A1309 " - " ASN A 709 " " NAG A1310 " - " ASN A1074 " " NAG B1304 " - " ASN B 331 " " NAG B1306 " - " ASN B 603 " " NAG B1307 " - " ASN B 616 " " NAG B1308 " - " ASN B 657 " " NAG B1309 " - " ASN B 709 " " NAG B1310 " - " ASN B1074 " " NAG C1302 " - " ASN C 122 " " NAG C1304 " - " ASN C 331 " " NAG C1306 " - " ASN C 603 " " NAG C1307 " - " ASN C 616 " " NAG C1308 " - " ASN C 657 " " NAG C1309 " - " ASN C 709 " " NAG C1310 " - " ASN C1074 " Time building additional restraints: 11.36 Conformation dependent library (CDL) restraints added in 5.7 seconds 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6858 Finding SS restraints... Secondary structure from input PDB file: 82 helices and 56 sheets defined 23.6% alpha, 23.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.12 Creating SS restraints... Processing helix chain 'A' and resid 248 through 250 No H-bonds generated for 'chain 'A' and resid 248 through 250' Processing helix chain 'A' and resid 294 through 303 Processing helix chain 'A' and resid 337 through 344 removed outlier: 3.652A pdb=" N VAL A 341 " --> pdb=" O PRO A 337 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 371 Processing helix chain 'A' and resid 383 through 390 removed outlier: 3.976A pdb=" N ASP A 389 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 404 through 408 removed outlier: 4.220A pdb=" N ARG A 408 " --> pdb=" O GLY A 404 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 404 through 408' Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 438 through 443 removed outlier: 3.726A pdb=" N SER A 443 " --> pdb=" O ASN A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 448 through 450 No H-bonds generated for 'chain 'A' and resid 448 through 450' Processing helix chain 'A' and resid 616 through 620 removed outlier: 3.516A pdb=" N VAL A 620 " --> pdb=" O CYS A 617 " (cutoff:3.500A) Processing helix chain 'A' and resid 633 through 637 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 747 through 754 Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 783 Processing helix chain 'A' and resid 816 through 827 Processing helix chain 'A' and resid 849 through 853 Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 887 through 891 removed outlier: 3.625A pdb=" N GLY A 891 " --> pdb=" O PHE A 888 " (cutoff:3.500A) Processing helix chain 'A' and resid 900 through 910 removed outlier: 3.823A pdb=" N TYR A 904 " --> pdb=" O MET A 900 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARG A 905 " --> pdb=" O GLN A 901 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 919 Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 945 through 965 Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 984 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.692A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) Processing helix chain 'A' and resid 1116 through 1118 No H-bonds generated for 'chain 'A' and resid 1116 through 1118' Processing helix chain 'A' and resid 1141 through 1145 removed outlier: 4.016A pdb=" N LEU A1145 " --> pdb=" O GLN A1142 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 336 through 345 removed outlier: 3.719A pdb=" N VAL B 341 " --> pdb=" O PRO B 337 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N PHE B 342 " --> pdb=" O PHE B 338 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N THR B 345 " --> pdb=" O VAL B 341 " (cutoff:3.500A) Processing helix chain 'B' and resid 349 through 353 removed outlier: 3.620A pdb=" N TRP B 353 " --> pdb=" O VAL B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 363 through 370 removed outlier: 3.647A pdb=" N SER B 366 " --> pdb=" O ALA B 363 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU B 368 " --> pdb=" O TYR B 365 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ASN B 370 " --> pdb=" O VAL B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 390 removed outlier: 3.844A pdb=" N LEU B 387 " --> pdb=" O SER B 383 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ASN B 388 " --> pdb=" O PRO B 384 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASP B 389 " --> pdb=" O THR B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 removed outlier: 3.530A pdb=" N GLN B 409 " --> pdb=" O GLU B 406 " (cutoff:3.500A) Processing helix chain 'B' and resid 616 through 620 Processing helix chain 'B' and resid 629 through 638 removed outlier: 4.558A pdb=" N VAL B 635 " --> pdb=" O PRO B 631 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N TYR B 636 " --> pdb=" O THR B 632 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 removed outlier: 3.585A pdb=" N CYS B 743 " --> pdb=" O THR B 739 " (cutoff:3.500A) Processing helix chain 'B' and resid 746 through 755 removed outlier: 3.675A pdb=" N GLN B 755 " --> pdb=" O ASN B 751 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 783 Processing helix chain 'B' and resid 816 through 827 removed outlier: 3.752A pdb=" N LEU B 821 " --> pdb=" O PHE B 817 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 890 Processing helix chain 'B' and resid 897 through 910 removed outlier: 3.734A pdb=" N ALA B 903 " --> pdb=" O ALA B 899 " (cutoff:3.500A) Processing helix chain 'B' and resid 912 through 941 removed outlier: 4.385A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LYS B 921 " --> pdb=" O TYR B 917 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N LEU B 922 " --> pdb=" O GLU B 918 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE B 934 " --> pdb=" O ALA B 930 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N GLN B 935 " --> pdb=" O ILE B 931 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N ASP B 936 " --> pdb=" O GLY B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 966 removed outlier: 3.973A pdb=" N LEU B 966 " --> pdb=" O LEU B 962 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1032 removed outlier: 5.053A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) Processing helix chain 'C' and resid 248 through 250 No H-bonds generated for 'chain 'C' and resid 248 through 250' Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 336 through 343 removed outlier: 4.135A pdb=" N GLU C 340 " --> pdb=" O CYS C 336 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASN C 343 " --> pdb=" O GLY C 339 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 370 Processing helix chain 'C' and resid 385 through 390 Processing helix chain 'C' and resid 404 through 408 removed outlier: 4.101A pdb=" N ARG C 408 " --> pdb=" O GLY C 404 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 404 through 408' Processing helix chain 'C' and resid 409 through 411 No H-bonds generated for 'chain 'C' and resid 409 through 411' Processing helix chain 'C' and resid 418 through 423 Processing helix chain 'C' and resid 438 through 443 removed outlier: 3.570A pdb=" N SER C 443 " --> pdb=" O ASN C 439 " (cutoff:3.500A) Processing helix chain 'C' and resid 446 through 451 removed outlier: 4.452A pdb=" N TYR C 449 " --> pdb=" O GLY C 446 " (cutoff:3.500A) Processing helix chain 'C' and resid 616 through 620 Processing helix chain 'C' and resid 633 through 638 removed outlier: 3.724A pdb=" N THR C 638 " --> pdb=" O VAL C 635 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 742 Processing helix chain 'C' and resid 746 through 755 removed outlier: 3.664A pdb=" N GLN C 755 " --> pdb=" O ASN C 751 " (cutoff:3.500A) Processing helix chain 'C' and resid 758 through 783 Processing helix chain 'C' and resid 816 through 827 Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 887 through 891 removed outlier: 3.848A pdb=" N GLY C 891 " --> pdb=" O PHE C 888 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 901 removed outlier: 3.660A pdb=" N GLN C 901 " --> pdb=" O PHE C 898 " (cutoff:3.500A) Processing helix chain 'C' and resid 902 through 907 Processing helix chain 'C' and resid 908 through 910 No H-bonds generated for 'chain 'C' and resid 908 through 910' Processing helix chain 'C' and resid 913 through 919 Processing helix chain 'C' and resid 919 through 941 removed outlier: 4.299A pdb=" N GLN C 935 " --> pdb=" O ILE C 931 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASP C 936 " --> pdb=" O GLY C 932 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 965 Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 984 Processing helix chain 'C' and resid 985 through 1032 removed outlier: 4.047A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 1116 through 1120 Processing helix chain 'C' and resid 1141 through 1146 removed outlier: 3.963A pdb=" N ASP C1146 " --> pdb=" O PRO C1143 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 91 Processing helix chain 'F' and resid 28 through 33 removed outlier: 3.927A pdb=" N PHE F 32 " --> pdb=" O THR F 28 " (cutoff:3.500A) Processing helix chain 'F' and resid 62 through 65 removed outlier: 3.621A pdb=" N LYS F 65 " --> pdb=" O ASP F 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 62 through 65' Processing helix chain 'F' and resid 87 through 91 Processing helix chain 'F' and resid 109 through 113 removed outlier: 4.391A pdb=" N TYR F 113 " --> pdb=" O SER F 110 " (cutoff:3.500A) Processing helix chain 'E' and resid 61 through 66 removed outlier: 4.306A pdb=" N LYS E 65 " --> pdb=" O ALA E 61 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 30 removed outlier: 3.657A pdb=" N ALA A 27 " --> pdb=" O TRP A 64 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N THR A 29 " --> pdb=" O VAL A 62 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ALA A 264 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N THR A 95 " --> pdb=" O ALA A 264 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N LYS A 187 " --> pdb=" O ILE A 210 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU A 189 " --> pdb=" O THR A 208 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) removed outlier: 9.103A pdb=" N HIS A 207 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 9.117A pdb=" N LEU A 223 " --> pdb=" O HIS A 207 " (cutoff:3.500A) removed outlier: 7.275A pdb=" N VAL A 36 " --> pdb=" O LEU A 223 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 27 through 30 removed outlier: 3.657A pdb=" N ALA A 27 " --> pdb=" O TRP A 64 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N THR A 29 " --> pdb=" O VAL A 62 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 42 through 43 removed outlier: 4.302A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 48 through 55 removed outlier: 4.001A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.689A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 152 through 160 removed outlier: 5.605A pdb=" N GLU A 154 " --> pdb=" O TYR A 144 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N TYR A 144 " --> pdb=" O GLU A 154 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLU A 156 " --> pdb=" O GLY A 142 " (cutoff:3.500A) removed outlier: 8.100A pdb=" N TYR A 160 " --> pdb=" O ASP A 138 " (cutoff:3.500A) removed outlier: 10.860A pdb=" N ASP A 138 " --> pdb=" O TYR A 160 " (cutoff:3.500A) removed outlier: 12.263A pdb=" N PHE A 135 " --> pdb=" O PHE A 238 " (cutoff:3.500A) removed outlier: 12.117A pdb=" N THR A 240 " --> pdb=" O PHE A 135 " (cutoff:3.500A) removed outlier: 10.469A pdb=" N ASN A 137 " --> pdb=" O THR A 240 " (cutoff:3.500A) removed outlier: 11.215A pdb=" N LEU A 242 " --> pdb=" O ASN A 137 " (cutoff:3.500A) removed outlier: 8.356A pdb=" N LEU A 244 " --> pdb=" O PRO A 139 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 7.110A pdb=" N ARG A 246 " --> pdb=" O LEU A 141 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N VAL A 143 " --> pdb=" O ARG A 246 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THR A 259 " --> pdb=" O HIS A 245 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 311 through 319 removed outlier: 5.193A pdb=" N ILE A 312 " --> pdb=" O THR A 599 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N THR A 599 " --> pdb=" O ILE A 312 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN A 314 " --> pdb=" O VAL A 597 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL A 597 " --> pdb=" O GLN A 314 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER A 316 " --> pdb=" O VAL A 595 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 325 through 328 removed outlier: 3.660A pdb=" N GLY A 550 " --> pdb=" O VAL A 539 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N GLY A 566 " --> pdb=" O ASP A 574 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N PHE A 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 357 through 358 removed outlier: 3.819A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N GLY A 431 " --> pdb=" O TYR A 380 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N TYR A 380 " --> pdb=" O GLY A 431 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N VAL A 433 " --> pdb=" O LYS A 378 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N LYS A 378 " --> pdb=" O VAL A 433 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB2, first strand: chain 'A' and resid 654 through 655 removed outlier: 3.585A pdb=" N SER A 691 " --> pdb=" O GLN A 675 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 702 through 703 Processing sheet with id=AB4, first strand: chain 'A' and resid 711 through 713 Processing sheet with id=AB5, first strand: chain 'A' and resid 717 through 728 removed outlier: 6.820A pdb=" N ASN A 717 " --> pdb=" O ALA A1070 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.329A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 787 through 789 removed outlier: 5.461A pdb=" N ILE A 788 " --> pdb=" O ASN B 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'A' and resid 1081 through 1082 Processing sheet with id=AB9, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AC1, first strand: chain 'B' and resid 27 through 30 removed outlier: 3.896A pdb=" N ALA B 27 " --> pdb=" O TRP B 64 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N TYR B 265 " --> pdb=" O PHE B 65 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA B 67 " --> pdb=" O ALA B 263 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ALA B 264 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU B 189 " --> pdb=" O THR B 208 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ILE B 197 " --> pdb=" O TYR B 200 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL B 227 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 48 through 55 removed outlier: 3.859A pdb=" N ARG B 273 " --> pdb=" O ASP B 53 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N PHE B 55 " --> pdb=" O GLN B 271 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLN B 271 " --> pdb=" O PHE B 55 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.505A pdb=" N LEU B 241 " --> pdb=" O GLY B 103 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N CYS B 131 " --> pdb=" O SER B 116 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 152 through 154 removed outlier: 6.002A pdb=" N LEU B 141 " --> pdb=" O LEU B 244 " (cutoff:3.500A) removed outlier: 7.697A pdb=" N ARG B 246 " --> pdb=" O LEU B 141 " (cutoff:3.500A) removed outlier: 8.908A pdb=" N VAL B 143 " --> pdb=" O ARG B 246 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 311 through 319 removed outlier: 3.503A pdb=" N THR B 599 " --> pdb=" O GLY B 311 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 325 through 328 Processing sheet with id=AC7, first strand: chain 'B' and resid 354 through 356 removed outlier: 4.654A pdb=" N ARG B 509 " --> pdb=" O TRP B 436 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N TRP B 436 " --> pdb=" O ARG B 509 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 423 through 424 Processing sheet with id=AC9, first strand: chain 'B' and resid 453 through 454 removed outlier: 3.729A pdb=" N GLN B 493 " --> pdb=" O TYR B 453 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 653 through 655 removed outlier: 6.422A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 717 through 728 removed outlier: 3.517A pdb=" N ASN B 717 " --> pdb=" O ALA B1070 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.349A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 787 through 788 Processing sheet with id=AD5, first strand: chain 'B' and resid 1081 through 1082 Processing sheet with id=AD6, first strand: chain 'B' and resid 1086 through 1090 removed outlier: 4.945A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SER B1123 " --> pdb=" O ALA B1087 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 1094 through 1097 Processing sheet with id=AD8, first strand: chain 'C' and resid 27 through 30 removed outlier: 3.947A pdb=" N ALA C 27 " --> pdb=" O TRP C 64 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ALA C 264 " --> pdb=" O THR C 95 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) removed outlier: 9.277A pdb=" N HIS C 207 " --> pdb=" O LEU C 223 " (cutoff:3.500A) removed outlier: 9.110A pdb=" N LEU C 223 " --> pdb=" O HIS C 207 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N VAL C 36 " --> pdb=" O LEU C 223 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 48 through 55 removed outlier: 3.750A pdb=" N ARG C 273 " --> pdb=" O ASP C 53 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 83 through 85 removed outlier: 5.598A pdb=" N ALA C 243 " --> pdb=" O ILE C 101 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ILE C 101 " --> pdb=" O ALA C 243 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN C 121 " --> pdb=" O ARG C 102 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N CYS C 131 " --> pdb=" O SER C 116 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N PHE C 168 " --> pdb=" O VAL C 130 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 151 through 157 removed outlier: 3.548A pdb=" N SER C 151 " --> pdb=" O HIS C 146 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER C 155 " --> pdb=" O GLY C 142 " (cutoff:3.500A) removed outlier: 7.027A pdb=" N GLY C 142 " --> pdb=" O SER C 155 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N LEU C 141 " --> pdb=" O LEU C 244 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N ARG C 246 " --> pdb=" O LEU C 141 " (cutoff:3.500A) removed outlier: 7.514A pdb=" N VAL C 143 " --> pdb=" O ARG C 246 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 311 through 319 removed outlier: 3.607A pdb=" N THR C 599 " --> pdb=" O GLY C 311 " (cutoff:3.500A) removed outlier: 6.976A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N ASN C 317 " --> pdb=" O GLY C 593 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N GLY C 593 " --> pdb=" O ASN C 317 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 325 through 328 removed outlier: 3.631A pdb=" N PHE C 541 " --> pdb=" O GLY C 548 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 356 through 357 removed outlier: 3.829A pdb=" N LYS C 356 " --> pdb=" O ALA C 397 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ILE C 402 " --> pdb=" O TYR C 508 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLY C 431 " --> pdb=" O TYR C 380 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N TYR C 380 " --> pdb=" O GLY C 431 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 391 through 393 removed outlier: 3.972A pdb=" N VAL C 524 " --> pdb=" O PHE C 392 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 553 through 554 removed outlier: 3.639A pdb=" N THR C 553 " --> pdb=" O ASP C 586 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ALA C 575 " --> pdb=" O GLY C 566 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.002A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.145A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N SER C 673 " --> pdb=" O ILE C 693 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 711 through 715 removed outlier: 3.949A pdb=" N THR C1076 " --> pdb=" O SER C1097 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 722 through 728 removed outlier: 3.514A pdb=" N MET C1050 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 722 through 728 Processing sheet with id=AF3, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.460A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 1121 through 1125 removed outlier: 4.902A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'D' and resid 3 through 6 removed outlier: 3.670A pdb=" N GLN D 3 " --> pdb=" O SER D 25 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'D' and resid 10 through 13 removed outlier: 5.999A pdb=" N GLY D 10 " --> pdb=" O THR D 123 " (cutoff:3.500A) removed outlier: 7.515A pdb=" N SER D 125 " --> pdb=" O GLY D 10 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N VAL D 12 " --> pdb=" O SER D 125 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N MET D 34 " --> pdb=" O ILE D 51 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ALA D 49 " --> pdb=" O TRP D 36 " (cutoff:3.500A) removed outlier: 5.474A pdb=" N ARG D 38 " --> pdb=" O PHE D 47 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N PHE D 47 " --> pdb=" O ARG D 38 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'D' and resid 18 through 20 removed outlier: 3.681A pdb=" N MET D 78 " --> pdb=" O ASP D 73 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'F' and resid 10 through 13 removed outlier: 3.705A pdb=" N SER F 125 " --> pdb=" O VAL F 12 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'F' and resid 18 through 20 removed outlier: 3.810A pdb=" N LEU F 18 " --> pdb=" O MET F 83 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N PHE F 80 " --> pdb=" O SER F 71 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'F' and resid 59 through 60 removed outlier: 3.559A pdb=" N LEU F 59 " --> pdb=" O THR F 50 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLU F 44 " --> pdb=" O ALA F 40 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL F 48 " --> pdb=" O TRP F 36 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N TRP F 36 " --> pdb=" O VAL F 48 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N PHE F 37 " --> pdb=" O TYR F 95 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'E' and resid 19 through 23 removed outlier: 3.742A pdb=" N CYS E 22 " --> pdb=" O VAL E 79 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL E 79 " --> pdb=" O CYS E 22 " (cutoff:3.500A) 1037 hydrogen bonds defined for protein. 2816 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: 24.30 Time building geometry restraints manager: 13.93 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 27964 1.03 - 1.23: 92 1.23 - 1.43: 12675 1.43 - 1.62: 16886 1.62 - 1.82: 177 Bond restraints: 57794 Sorted by residual: bond pdb=" C1 NAG A1306 " pdb=" O5 NAG A1306 " ideal model delta sigma weight residual 1.406 1.434 -0.028 2.00e-02 2.50e+03 2.02e+00 bond pdb=" C1 NAG A1310 " pdb=" O5 NAG A1310 " ideal model delta sigma weight residual 1.406 1.434 -0.028 2.00e-02 2.50e+03 1.96e+00 bond pdb=" C1 NAG C1309 " pdb=" O5 NAG C1309 " ideal model delta sigma weight residual 1.406 1.433 -0.027 2.00e-02 2.50e+03 1.78e+00 bond pdb=" C1 NAG C1304 " pdb=" O5 NAG C1304 " ideal model delta sigma weight residual 1.406 1.433 -0.027 2.00e-02 2.50e+03 1.78e+00 bond pdb=" C1 NAG C1306 " pdb=" O5 NAG C1306 " ideal model delta sigma weight residual 1.406 1.433 -0.027 2.00e-02 2.50e+03 1.77e+00 ... (remaining 57789 not shown) Histogram of bond angle deviations from ideal: 0.00 - 7.47: 103807 7.47 - 14.94: 3 14.94 - 22.40: 1 22.40 - 29.87: 5 29.87 - 37.34: 15 Bond angle restraints: 103831 Sorted by residual: angle pdb=" C ILE C 624 " pdb=" CA ILE C 624 " pdb=" HA ILE C 624 " ideal model delta sigma weight residual 109.00 71.66 37.34 3.00e+00 1.11e-01 1.55e+02 angle pdb=" C ILE B 624 " pdb=" CA ILE B 624 " pdb=" HA ILE B 624 " ideal model delta sigma weight residual 109.00 72.66 36.34 3.00e+00 1.11e-01 1.47e+02 angle pdb=" N THR B 333 " pdb=" CA THR B 333 " pdb=" HA THR B 333 " ideal model delta sigma weight residual 110.00 74.37 35.63 3.00e+00 1.11e-01 1.41e+02 angle pdb=" C THR B 333 " pdb=" CA THR B 333 " pdb=" HA THR B 333 " ideal model delta sigma weight residual 109.00 73.76 35.24 3.00e+00 1.11e-01 1.38e+02 angle pdb=" C ILE A 624 " pdb=" CA ILE A 624 " pdb=" HA ILE A 624 " ideal model delta sigma weight residual 109.00 74.24 34.76 3.00e+00 1.11e-01 1.34e+02 ... (remaining 103826 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 26130 17.97 - 35.93: 1411 35.93 - 53.90: 444 53.90 - 71.87: 104 71.87 - 89.83: 44 Dihedral angle restraints: 28133 sinusoidal: 15316 harmonic: 12817 Sorted by residual: dihedral pdb=" CB CYS E 22 " pdb=" SG CYS E 22 " pdb=" SG CYS E 96 " pdb=" CB CYS E 96 " ideal model delta sinusoidal sigma weight residual -86.00 -164.26 78.26 1 1.00e+01 1.00e-02 7.65e+01 dihedral pdb=" CB CYS A 391 " pdb=" SG CYS A 391 " pdb=" SG CYS A 525 " pdb=" CB CYS A 525 " ideal model delta sinusoidal sigma weight residual -86.00 -13.38 -72.62 1 1.00e+01 1.00e-02 6.73e+01 dihedral pdb=" CB CYS B 391 " pdb=" SG CYS B 391 " pdb=" SG CYS B 525 " pdb=" CB CYS B 525 " ideal model delta sinusoidal sigma weight residual -86.00 -131.97 45.97 1 1.00e+01 1.00e-02 2.93e+01 ... (remaining 28130 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.274: 4642 0.274 - 0.548: 5 0.548 - 0.823: 0 0.823 - 1.097: 0 1.097 - 1.371: 1 Chirality restraints: 4648 Sorted by residual: chirality pdb=" C3 NAG A1302 " pdb=" C2 NAG A1302 " pdb=" C4 NAG A1302 " pdb=" O3 NAG A1302 " both_signs ideal model delta sigma weight residual False 2.45 1.08 1.37 2.00e-01 2.50e+01 4.70e+01 chirality pdb=" CA THR B 333 " pdb=" N THR B 333 " pdb=" C THR B 333 " pdb=" CB THR B 333 " both_signs ideal model delta sigma weight residual False 2.53 2.13 0.40 2.00e-01 2.50e+01 3.91e+00 chirality pdb=" CA THR C 333 " pdb=" N THR C 333 " pdb=" C THR C 333 " pdb=" CB THR C 333 " both_signs ideal model delta sigma weight residual False 2.53 2.16 0.37 2.00e-01 2.50e+01 3.41e+00 ... (remaining 4645 not shown) Planarity restraints: 8745 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE C 896 " -0.033 5.00e-02 4.00e+02 4.93e-02 3.89e+00 pdb=" N PRO C 897 " 0.085 5.00e-02 4.00e+02 pdb=" CA PRO C 897 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO C 897 " -0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ASN B 914 " -0.008 2.00e-02 2.50e+03 1.58e-02 2.51e+00 pdb=" C ASN B 914 " 0.027 2.00e-02 2.50e+03 pdb=" O ASN B 914 " -0.010 2.00e-02 2.50e+03 pdb=" N VAL B 915 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PHE B 329 " 0.022 5.00e-02 4.00e+02 3.27e-02 1.71e+00 pdb=" N PRO B 330 " -0.057 5.00e-02 4.00e+02 pdb=" CA PRO B 330 " 0.017 5.00e-02 4.00e+02 pdb=" CD PRO B 330 " 0.018 5.00e-02 4.00e+02 ... (remaining 8742 not shown) Histogram of nonbonded interaction distances: 1.57 - 2.17: 2511 2.17 - 2.78: 112828 2.78 - 3.39: 154900 3.39 - 3.99: 203169 3.99 - 4.60: 314198 Nonbonded interactions: 787606 Sorted by model distance: nonbonded pdb=" H THR B 333 " pdb=" HA THR B 333 " model vdw 1.568 1.816 nonbonded pdb=" HA ILE A 624 " pdb=" HB ILE A 624 " model vdw 1.609 1.952 nonbonded pdb=" H VAL B1104 " pdb=" O GLN B1113 " model vdw 1.619 2.450 nonbonded pdb=" O VAL A 143 " pdb=" H ARG A 246 " model vdw 1.622 2.450 nonbonded pdb=" OD2 ASP B 178 " pdb="HD21 ASN B 188 " model vdw 1.626 2.450 ... (remaining 787601 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 15 through 121 or (resid 122 and (name N or name CA or nam \ e C or name O or name CB or name CG or name OD1 or name ND2 or name H or name HA \ or name HB2 or name HB3 or name HD21)) or resid 123 through 290 or (resid 291 a \ nd (name N or name CA or name C or name O or name CB or name SG or name H or nam \ e HA or name HB2 or name HB3)) or resid 292 through 300 or (resid 301 and (name \ N or name CA or name C or name O or name CB or name SG or name H or name HA or n \ ame HB2 or name HB3)) or resid 302 through 359 or (resid 360 and (name N or name \ CA or name C or name O or name CB or name CG or name OD1 or name ND2 or name H \ or name HA or name HB2 or name HB3 or name HD21)) or resid 361 through 492 or re \ sid 494 through 640 or (resid 641 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name ND2 or name H or name HA or name HB2 or n \ ame HB3 or name HD21)) or resid 642 through 1147 or resid 1301 through 1310)) selection = (chain 'B' and (resid 15 through 121 or (resid 122 and (name N or name CA or nam \ e C or name O or name CB or name CG or name OD1 or name ND2 or name H or name HA \ or name HB2 or name HB3 or name HD21)) or resid 123 through 320 or (resid 321 a \ nd (name N or name CA or name C or name O or name CB or name H or name HA )) or \ resid 322 through 492 or resid 494 through 640 or (resid 641 and (name N or name \ CA or name C or name O or name CB or name CG or name OD1 or name ND2 or name H \ or name HA or name HB2 or name HB3 or name HD21)) or resid 642 through 1063 or ( \ resid 1064 and (name N or name CA or name C or name O or name CB or name CG or n \ ame ND1 or name CD2 or name CE1 or name NE2 or name H or name HA or name HB2 or \ name HB3 or name HD2 or name HE1 or name HE2)) or resid 1065 through 1147 or res \ id 1301 through 1310)) selection = (chain 'C' and (resid 15 through 320 or (resid 321 and (name N or name CA or nam \ e C or name O or name CB or name H or name HA )) or resid 322 through 359 or (re \ sid 360 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name ND2 or name H or name HA or name HB2 or name HB3 or name HD21)) or \ resid 361 through 492 or resid 494 through 1147 or resid 1301 through 1310)) } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.19 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: 4.950 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.750 Extract box with map and model: 1.580 Check model and map are aligned: 0.310 Set scattering table: 0.390 Process input model: 113.370 Find NCS groups from input model: 1.870 Set up NCS constraints: 0.260 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 134.860 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7257 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 : 0.002 0.052 29807 Z= 0.159 Angle : 0.500 12.748 40558 Z= 0.284 Chirality : 0.047 1.371 4648 Planarity : 0.002 0.049 5225 Dihedral : 11.478 89.835 11148 Min Nonbonded Distance : 1.974 Molprobity Statistics. All-atom Clashscore : 5.44 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.53 % Favored : 96.39 % Rotamer: Outliers : 0.06 % Allowed : 0.19 % Favored : 99.75 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.15), residues: 3657 helix: 2.78 (0.21), residues: 669 sheet: -0.20 (0.20), residues: 796 loop : -0.49 (0.14), residues: 2192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.000 TRP B 353 HIS 0.005 0.000 HIS C1088 PHE 0.011 0.001 PHE B 802 TYR 0.017 0.000 TYR C 265 ARG 0.003 0.000 ARG B 509 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Evaluate side-chains 289 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 287 time to evaluate : 3.227 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 574 ASP cc_start: 0.8182 (t70) cc_final: 0.7829 (t0) REVERT: B 979 ASP cc_start: 0.8793 (t70) cc_final: 0.8363 (t0) REVERT: C 265 TYR cc_start: 0.7652 (p90) cc_final: 0.7451 (p90) REVERT: C 740 MET cc_start: 0.6076 (ptm) cc_final: 0.5628 (ptm) REVERT: F 34 MET cc_start: 0.6807 (pmm) cc_final: 0.6317 (pmm) outliers start: 2 outliers final: 1 residues processed: 288 average time/residue: 1.7779 time to fit residues: 638.8025 Evaluate side-chains 211 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 210 time to evaluate : 3.218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 603 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 366 random chunks: chunk 309 optimal weight: 3.9990 chunk 277 optimal weight: 2.9990 chunk 153 optimal weight: 20.0000 chunk 94 optimal weight: 2.9990 chunk 187 optimal weight: 1.9990 chunk 148 optimal weight: 10.0000 chunk 286 optimal weight: 1.9990 chunk 111 optimal weight: 1.9990 chunk 174 optimal weight: 2.9990 chunk 213 optimal weight: 3.9990 chunk 332 optimal weight: 30.0000 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN A 360 ASN A 777 ASN B 137 ASN ** B 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 949 GLN B 953 ASN C 450 ASN C 762 GLN C 954 GLN C 955 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7419 moved from start: 0.1359 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.062 29807 Z= 0.377 Angle : 0.586 9.335 40558 Z= 0.319 Chirality : 0.047 0.402 4648 Planarity : 0.004 0.046 5225 Dihedral : 5.236 53.744 4610 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.72 % Favored : 94.23 % Rotamer: Outliers : 0.56 % Allowed : 5.26 % Favored : 94.18 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.46 (0.14), residues: 3657 helix: 1.96 (0.20), residues: 678 sheet: -0.64 (0.18), residues: 798 loop : -0.92 (0.13), residues: 2181 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 886 HIS 0.014 0.002 HIS C1088 PHE 0.032 0.002 PHE C 898 TYR 0.018 0.001 TYR C 170 ARG 0.007 0.001 ARG B1039 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Evaluate side-chains 217 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 199 time to evaluate : 3.276 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 574 ASP cc_start: 0.8327 (t70) cc_final: 0.7914 (t0) REVERT: A 1010 GLN cc_start: 0.9279 (tp-100) cc_final: 0.9006 (mm-40) REVERT: B 186 PHE cc_start: 0.8522 (m-80) cc_final: 0.8260 (m-80) REVERT: B 979 ASP cc_start: 0.9069 (t70) cc_final: 0.8603 (t0) REVERT: B 1101 HIS cc_start: 0.6952 (OUTLIER) cc_final: 0.5797 (m90) REVERT: D 24 VAL cc_start: 0.7856 (t) cc_final: 0.7650 (p) REVERT: D 59 LEU cc_start: 0.9219 (mp) cc_final: 0.8901 (tt) REVERT: F 34 MET cc_start: 0.6894 (pmm) cc_final: 0.6676 (pmm) outliers start: 18 outliers final: 10 residues processed: 209 average time/residue: 1.8013 time to fit residues: 471.0560 Evaluate side-chains 191 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 180 time to evaluate : 3.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 867 ASP Chi-restraints excluded: chain A residue 960 ASN Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 945 LEU Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 888 PHE Chi-restraints excluded: chain C residue 985 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 366 random chunks: chunk 184 optimal weight: 1.9990 chunk 103 optimal weight: 4.9990 chunk 276 optimal weight: 4.9990 chunk 226 optimal weight: 0.5980 chunk 91 optimal weight: 0.9980 chunk 332 optimal weight: 20.0000 chunk 359 optimal weight: 10.0000 chunk 296 optimal weight: 2.9990 chunk 330 optimal weight: 8.9990 chunk 113 optimal weight: 2.9990 chunk 267 optimal weight: 20.0000 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1083 HIS ** B 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 245 HIS C 450 ASN C 625 HIS ** C 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 954 GLN D 84 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7433 moved from start: 0.1739 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 29807 Z= 0.276 Angle : 0.515 9.312 40558 Z= 0.277 Chirality : 0.044 0.406 4648 Planarity : 0.003 0.048 5225 Dihedral : 4.912 58.843 4610 Min Nonbonded Distance : 2.231 Molprobity Statistics. All-atom Clashscore : 5.62 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.31 % Favored : 94.64 % Rotamer: Outliers : 0.59 % Allowed : 6.36 % Favored : 93.05 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.68 (0.14), residues: 3657 helix: 1.76 (0.21), residues: 672 sheet: -0.82 (0.18), residues: 789 loop : -1.03 (0.13), residues: 2196 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 886 HIS 0.008 0.001 HIS C1088 PHE 0.042 0.001 PHE C 898 TYR 0.013 0.001 TYR C 170 ARG 0.004 0.000 ARG A 995 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Evaluate side-chains 203 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 184 time to evaluate : 3.310 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 574 ASP cc_start: 0.8386 (t70) cc_final: 0.8000 (t0) REVERT: A 1010 GLN cc_start: 0.9253 (tp-100) cc_final: 0.8973 (mm-40) REVERT: B 186 PHE cc_start: 0.8576 (m-80) cc_final: 0.8313 (m-80) REVERT: B 979 ASP cc_start: 0.9082 (t70) cc_final: 0.8612 (t0) REVERT: B 1101 HIS cc_start: 0.6953 (OUTLIER) cc_final: 0.5815 (m90) REVERT: C 898 PHE cc_start: 0.3405 (t80) cc_final: 0.3170 (t80) REVERT: D 59 LEU cc_start: 0.9201 (mp) cc_final: 0.8895 (tt) REVERT: F 34 MET cc_start: 0.6938 (pmm) cc_final: 0.6540 (pmm) outliers start: 19 outliers final: 10 residues processed: 193 average time/residue: 1.8398 time to fit residues: 446.3820 Evaluate side-chains 178 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 167 time to evaluate : 3.199 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 867 ASP Chi-restraints excluded: chain A residue 960 ASN Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 985 ASP Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 888 PHE Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain F residue 125 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 366 random chunks: chunk 328 optimal weight: 0.4980 chunk 250 optimal weight: 0.8980 chunk 172 optimal weight: 3.9990 chunk 36 optimal weight: 0.9990 chunk 158 optimal weight: 20.0000 chunk 223 optimal weight: 3.9990 chunk 334 optimal weight: 6.9990 chunk 353 optimal weight: 50.0000 chunk 174 optimal weight: 0.8980 chunk 316 optimal weight: 1.9990 chunk 95 optimal weight: 1.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 450 ASN ** C 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 954 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7418 moved from start: 0.1858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 29807 Z= 0.187 Angle : 0.492 13.990 40558 Z= 0.259 Chirality : 0.044 0.402 4648 Planarity : 0.003 0.044 5225 Dihedral : 4.664 58.464 4610 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 4.99 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.09 % Favored : 94.85 % Rotamer: Outliers : 0.53 % Allowed : 7.14 % Favored : 92.33 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.67 (0.14), residues: 3657 helix: 1.85 (0.21), residues: 671 sheet: -0.85 (0.18), residues: 762 loop : -1.04 (0.13), residues: 2224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 353 HIS 0.005 0.001 HIS C1088 PHE 0.024 0.001 PHE C 898 TYR 0.014 0.001 TYR C 170 ARG 0.003 0.000 ARG A 995 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Evaluate side-chains 200 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 183 time to evaluate : 3.328 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 574 ASP cc_start: 0.8355 (t70) cc_final: 0.7984 (t0) REVERT: A 714 ILE cc_start: 0.6999 (OUTLIER) cc_final: 0.6776 (mt) REVERT: A 1010 GLN cc_start: 0.9240 (tp-100) cc_final: 0.8959 (mm-40) REVERT: B 186 PHE cc_start: 0.8579 (m-80) cc_final: 0.8292 (m-80) REVERT: B 979 ASP cc_start: 0.9083 (t70) cc_final: 0.8606 (t0) REVERT: B 1101 HIS cc_start: 0.7092 (OUTLIER) cc_final: 0.5999 (m90) REVERT: C 898 PHE cc_start: 0.3175 (t80) cc_final: 0.2949 (t80) REVERT: D 59 LEU cc_start: 0.9194 (mp) cc_final: 0.8983 (tm) REVERT: F 34 MET cc_start: 0.6824 (pmm) cc_final: 0.6462 (pmm) outliers start: 17 outliers final: 8 residues processed: 193 average time/residue: 1.8547 time to fit residues: 448.6327 Evaluate side-chains 177 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 167 time to evaluate : 3.212 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 714 ILE Chi-restraints excluded: chain A residue 960 ASN Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 1058 HIS Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain D residue 93 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 366 random chunks: chunk 294 optimal weight: 1.9990 chunk 200 optimal weight: 1.9990 chunk 5 optimal weight: 6.9990 chunk 263 optimal weight: 0.0270 chunk 145 optimal weight: 20.0000 chunk 301 optimal weight: 0.9980 chunk 244 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 180 optimal weight: 0.6980 chunk 317 optimal weight: 1.9990 chunk 89 optimal weight: 1.9990 overall best weight: 1.1442 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 450 ASN C 762 GLN C 954 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7425 moved from start: 0.2023 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 29807 Z= 0.199 Angle : 0.484 10.298 40558 Z= 0.256 Chirality : 0.044 0.404 4648 Planarity : 0.003 0.039 5225 Dihedral : 4.524 54.552 4610 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 5.15 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.69 % Favored : 94.25 % Rotamer: Outliers : 0.59 % Allowed : 7.48 % Favored : 91.92 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.70 (0.14), residues: 3657 helix: 1.87 (0.21), residues: 668 sheet: -0.87 (0.18), residues: 770 loop : -1.07 (0.13), residues: 2219 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 353 HIS 0.004 0.001 HIS C1088 PHE 0.027 0.001 PHE C 898 TYR 0.014 0.001 TYR C 170 ARG 0.003 0.000 ARG A 995 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Evaluate side-chains 199 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 180 time to evaluate : 3.298 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 574 ASP cc_start: 0.8388 (t70) cc_final: 0.8022 (t0) REVERT: A 1010 GLN cc_start: 0.9239 (tp-100) cc_final: 0.8954 (mm-40) REVERT: B 186 PHE cc_start: 0.8594 (m-80) cc_final: 0.8319 (m-10) REVERT: B 979 ASP cc_start: 0.9095 (t70) cc_final: 0.8622 (t0) REVERT: B 1101 HIS cc_start: 0.7068 (OUTLIER) cc_final: 0.6010 (m90) REVERT: C 898 PHE cc_start: 0.3472 (t80) cc_final: 0.3227 (t80) REVERT: F 34 MET cc_start: 0.6866 (pmm) cc_final: 0.6495 (pmm) REVERT: E 83 MET cc_start: -0.1290 (tpt) cc_final: -0.2190 (mpp) outliers start: 19 outliers final: 10 residues processed: 191 average time/residue: 1.9552 time to fit residues: 466.9124 Evaluate side-chains 181 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 170 time to evaluate : 3.222 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 867 ASP Chi-restraints excluded: chain A residue 960 ASN Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 1058 HIS Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain F residue 125 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 366 random chunks: chunk 119 optimal weight: 9.9990 chunk 318 optimal weight: 1.9990 chunk 69 optimal weight: 0.6980 chunk 207 optimal weight: 1.9990 chunk 87 optimal weight: 1.9990 chunk 354 optimal weight: 20.0000 chunk 293 optimal weight: 1.9990 chunk 163 optimal weight: 2.9990 chunk 29 optimal weight: 1.9990 chunk 117 optimal weight: 4.9990 chunk 185 optimal weight: 0.9990 overall best weight: 1.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 450 ASN C 762 GLN C 954 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7446 moved from start: 0.2207 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 29807 Z= 0.246 Angle : 0.501 9.373 40558 Z= 0.267 Chirality : 0.044 0.408 4648 Planarity : 0.003 0.041 5225 Dihedral : 4.543 50.518 4610 Min Nonbonded Distance : 2.243 Molprobity Statistics. All-atom Clashscore : 5.81 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.83 % Favored : 94.12 % Rotamer: Outliers : 0.69 % Allowed : 7.61 % Favored : 91.70 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.84 (0.14), residues: 3657 helix: 1.70 (0.21), residues: 668 sheet: -1.00 (0.18), residues: 786 loop : -1.12 (0.13), residues: 2203 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 886 HIS 0.005 0.001 HIS A1101 PHE 0.029 0.001 PHE C 898 TYR 0.016 0.001 TYR D 95 ARG 0.004 0.000 ARG A 995 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Evaluate side-chains 198 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 176 time to evaluate : 3.298 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 574 ASP cc_start: 0.8471 (t70) cc_final: 0.8054 (t0) REVERT: A 714 ILE cc_start: 0.6840 (OUTLIER) cc_final: 0.6612 (mt) REVERT: A 1010 GLN cc_start: 0.9239 (tp-100) cc_final: 0.8960 (mm-40) REVERT: B 186 PHE cc_start: 0.8640 (m-80) cc_final: 0.8373 (m-10) REVERT: B 950 ASP cc_start: 0.8717 (m-30) cc_final: 0.8492 (m-30) REVERT: B 979 ASP cc_start: 0.9134 (t70) cc_final: 0.8668 (t0) REVERT: B 1101 HIS cc_start: 0.7147 (OUTLIER) cc_final: 0.6289 (m170) REVERT: C 898 PHE cc_start: 0.3334 (t80) cc_final: 0.2989 (t80) REVERT: F 34 MET cc_start: 0.6868 (pmm) cc_final: 0.6517 (pmm) outliers start: 22 outliers final: 7 residues processed: 187 average time/residue: 1.8735 time to fit residues: 435.5350 Evaluate side-chains 177 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 168 time to evaluate : 3.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 714 ILE Chi-restraints excluded: chain A residue 960 ASN Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 1058 HIS Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain F residue 125 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 366 random chunks: chunk 341 optimal weight: 20.0000 chunk 39 optimal weight: 20.0000 chunk 201 optimal weight: 0.9990 chunk 258 optimal weight: 40.0000 chunk 200 optimal weight: 1.9990 chunk 298 optimal weight: 7.9990 chunk 197 optimal weight: 1.9990 chunk 352 optimal weight: 30.0000 chunk 220 optimal weight: 9.9990 chunk 215 optimal weight: 0.9980 chunk 162 optimal weight: 0.8980 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 370 ASN ** C 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 954 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7442 moved from start: 0.2325 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 29807 Z= 0.222 Angle : 0.492 9.379 40558 Z= 0.261 Chirality : 0.044 0.408 4648 Planarity : 0.003 0.046 5225 Dihedral : 4.481 50.338 4610 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 6.15 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.69 % Favored : 94.25 % Rotamer: Outliers : 0.56 % Allowed : 8.30 % Favored : 91.14 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.83 (0.14), residues: 3657 helix: 1.71 (0.21), residues: 666 sheet: -0.97 (0.18), residues: 768 loop : -1.13 (0.13), residues: 2223 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 886 HIS 0.003 0.001 HIS C1088 PHE 0.026 0.001 PHE C 898 TYR 0.013 0.001 TYR C 265 ARG 0.004 0.000 ARG D 38 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Evaluate side-chains 192 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 174 time to evaluate : 3.269 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 574 ASP cc_start: 0.8477 (t70) cc_final: 0.8061 (t0) REVERT: A 1010 GLN cc_start: 0.9234 (tp-100) cc_final: 0.8951 (mm-40) REVERT: B 186 PHE cc_start: 0.8539 (m-80) cc_final: 0.8251 (m-10) REVERT: B 950 ASP cc_start: 0.8701 (m-30) cc_final: 0.8468 (m-30) REVERT: B 979 ASP cc_start: 0.9138 (t70) cc_final: 0.8672 (t0) REVERT: B 1101 HIS cc_start: 0.7164 (OUTLIER) cc_final: 0.6286 (m170) REVERT: C 898 PHE cc_start: 0.3654 (t80) cc_final: 0.3313 (t80) REVERT: F 34 MET cc_start: 0.6866 (pmm) cc_final: 0.6517 (pmm) outliers start: 18 outliers final: 10 residues processed: 185 average time/residue: 1.8760 time to fit residues: 436.2630 Evaluate side-chains 180 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 169 time to evaluate : 3.190 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 629 LEU Chi-restraints excluded: chain A residue 960 ASN Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 1058 HIS Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain F residue 125 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 366 random chunks: chunk 218 optimal weight: 0.0270 chunk 140 optimal weight: 1.9990 chunk 210 optimal weight: 1.9990 chunk 106 optimal weight: 1.9990 chunk 69 optimal weight: 0.6980 chunk 68 optimal weight: 0.6980 chunk 224 optimal weight: 2.9990 chunk 240 optimal weight: 2.9990 chunk 174 optimal weight: 2.9990 chunk 32 optimal weight: 0.8980 chunk 277 optimal weight: 3.9990 overall best weight: 0.8640 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 954 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7424 moved from start: 0.2371 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 29807 Z= 0.168 Angle : 0.476 9.267 40558 Z= 0.251 Chirality : 0.044 0.403 4648 Planarity : 0.003 0.037 5225 Dihedral : 4.266 48.594 4610 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.17 % Favored : 94.77 % Rotamer: Outliers : 0.44 % Allowed : 8.70 % Favored : 90.86 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.74 (0.14), residues: 3657 helix: 1.85 (0.21), residues: 665 sheet: -0.84 (0.18), residues: 751 loop : -1.12 (0.13), residues: 2241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 353 HIS 0.004 0.001 HIS C1088 PHE 0.030 0.001 PHE A1121 TYR 0.014 0.001 TYR C 170 ARG 0.006 0.000 ARG D 38 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Evaluate side-chains 197 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 183 time to evaluate : 3.267 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 574 ASP cc_start: 0.8442 (t70) cc_final: 0.7999 (t0) REVERT: A 1010 GLN cc_start: 0.9225 (tp-100) cc_final: 0.8940 (mm-40) REVERT: B 186 PHE cc_start: 0.8494 (m-80) cc_final: 0.8209 (m-10) REVERT: B 979 ASP cc_start: 0.9122 (t70) cc_final: 0.8662 (t0) REVERT: B 1002 GLN cc_start: 0.9262 (tp40) cc_final: 0.9014 (tp40) REVERT: B 1029 MET cc_start: 0.7709 (tpp) cc_final: 0.7504 (tpp) REVERT: B 1101 HIS cc_start: 0.7212 (OUTLIER) cc_final: 0.6355 (m170) REVERT: B 1138 TYR cc_start: 0.7131 (m-10) cc_final: 0.6925 (m-10) REVERT: C 898 PHE cc_start: 0.3539 (t80) cc_final: 0.3232 (t80) REVERT: F 34 MET cc_start: 0.6860 (pmm) cc_final: 0.6575 (pmm) outliers start: 14 outliers final: 7 residues processed: 191 average time/residue: 1.8865 time to fit residues: 452.8358 Evaluate side-chains 183 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 175 time to evaluate : 3.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain C residue 603 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 366 random chunks: chunk 320 optimal weight: 0.9980 chunk 337 optimal weight: 9.9990 chunk 308 optimal weight: 0.5980 chunk 328 optimal weight: 0.0770 chunk 197 optimal weight: 0.9990 chunk 143 optimal weight: 10.0000 chunk 258 optimal weight: 30.0000 chunk 100 optimal weight: 0.5980 chunk 297 optimal weight: 0.8980 chunk 310 optimal weight: 0.5980 chunk 327 optimal weight: 0.4980 overall best weight: 0.4738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 450 ASN C 954 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7409 moved from start: 0.2379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 29807 Z= 0.142 Angle : 0.470 9.189 40558 Z= 0.246 Chirality : 0.043 0.400 4648 Planarity : 0.003 0.038 5225 Dihedral : 4.106 46.758 4610 Min Nonbonded Distance : 2.222 Molprobity Statistics. All-atom Clashscore : 5.34 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.12 % Favored : 94.80 % Rotamer: Outliers : 0.34 % Allowed : 8.70 % Favored : 90.95 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.14), residues: 3657 helix: 1.97 (0.21), residues: 666 sheet: -0.78 (0.18), residues: 749 loop : -1.05 (0.13), residues: 2242 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 353 HIS 0.003 0.001 HIS C1088 PHE 0.018 0.001 PHE C 898 TYR 0.014 0.001 TYR C 170 ARG 0.006 0.000 ARG D 38 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Evaluate side-chains 197 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 186 time to evaluate : 6.080 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 574 ASP cc_start: 0.8400 (t70) cc_final: 0.7976 (t0) REVERT: A 1086 LYS cc_start: 0.8571 (mtpp) cc_final: 0.8215 (mtmt) REVERT: B 153 MET cc_start: 0.9241 (tpp) cc_final: 0.8988 (mpt) REVERT: B 177 MET cc_start: 0.3015 (mpm) cc_final: 0.2503 (mpp) REVERT: B 186 PHE cc_start: 0.8524 (m-80) cc_final: 0.8247 (m-10) REVERT: B 979 ASP cc_start: 0.9099 (t70) cc_final: 0.8640 (t0) REVERT: B 1002 GLN cc_start: 0.9228 (tp40) cc_final: 0.8983 (tp40) REVERT: B 1101 HIS cc_start: 0.7169 (OUTLIER) cc_final: 0.6345 (m170) REVERT: C 898 PHE cc_start: 0.3731 (t80) cc_final: 0.3466 (t80) REVERT: F 34 MET cc_start: 0.6846 (pmm) cc_final: 0.6556 (pmm) REVERT: E 83 MET cc_start: -0.0967 (tpt) cc_final: -0.2300 (mtt) outliers start: 11 outliers final: 6 residues processed: 194 average time/residue: 1.8929 time to fit residues: 471.8492 Evaluate side-chains 182 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 175 time to evaluate : 3.257 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 629 LEU Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain F residue 125 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 366 random chunks: chunk 215 optimal weight: 0.7980 chunk 347 optimal weight: 9.9990 chunk 212 optimal weight: 0.6980 chunk 164 optimal weight: 0.8980 chunk 241 optimal weight: 0.0980 chunk 364 optimal weight: 20.0000 chunk 335 optimal weight: 8.9990 chunk 290 optimal weight: 0.9990 chunk 30 optimal weight: 1.9990 chunk 224 optimal weight: 2.9990 chunk 178 optimal weight: 0.8980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 954 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7414 moved from start: 0.2408 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 29807 Z= 0.156 Angle : 0.477 9.634 40558 Z= 0.250 Chirality : 0.043 0.402 4648 Planarity : 0.003 0.039 5225 Dihedral : 4.048 45.973 4610 Min Nonbonded Distance : 2.227 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.04 % Favored : 94.88 % Rotamer: Outliers : 0.28 % Allowed : 9.11 % Favored : 90.61 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.61 (0.14), residues: 3657 helix: 1.98 (0.21), residues: 667 sheet: -0.83 (0.18), residues: 759 loop : -1.01 (0.13), residues: 2231 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 353 HIS 0.003 0.001 HIS C1088 PHE 0.030 0.001 PHE A 157 TYR 0.014 0.001 TYR C 170 ARG 0.006 0.000 ARG D 38 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7314 Ramachandran restraints generated. 3657 Oldfield, 0 Emsley, 3657 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue LYS 378 is missing expected H atoms. Skipping. Residue LEU 699 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Residue THR 111 is missing expected H atoms. Skipping. Evaluate side-chains 187 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 178 time to evaluate : 3.650 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 574 ASP cc_start: 0.8394 (t70) cc_final: 0.7994 (t0) REVERT: A 1010 GLN cc_start: 0.9223 (tp-100) cc_final: 0.8941 (mm-40) REVERT: A 1086 LYS cc_start: 0.8601 (mtpp) cc_final: 0.8299 (mtmt) REVERT: B 153 MET cc_start: 0.9250 (tpp) cc_final: 0.9004 (mpt) REVERT: B 177 MET cc_start: 0.3000 (mpm) cc_final: 0.2489 (mpp) REVERT: B 186 PHE cc_start: 0.8523 (m-80) cc_final: 0.8234 (m-10) REVERT: B 979 ASP cc_start: 0.9122 (t70) cc_final: 0.8679 (t0) REVERT: B 1002 GLN cc_start: 0.9227 (tp40) cc_final: 0.8989 (tp40) REVERT: B 1101 HIS cc_start: 0.7256 (OUTLIER) cc_final: 0.6435 (m170) REVERT: C 898 PHE cc_start: 0.3677 (t80) cc_final: 0.3382 (t80) REVERT: F 34 MET cc_start: 0.6851 (pmm) cc_final: 0.6560 (pmm) REVERT: E 83 MET cc_start: -0.0950 (tpt) cc_final: -0.2292 (mtt) outliers start: 9 outliers final: 7 residues processed: 183 average time/residue: 1.8363 time to fit residues: 422.3309 Evaluate side-chains 185 residues out of total 3192 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 177 time to evaluate : 3.221 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 629 LEU Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain F residue 125 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 366 random chunks: chunk 230 optimal weight: 5.9990 chunk 309 optimal weight: 2.9990 chunk 88 optimal weight: 1.9990 chunk 267 optimal weight: 7.9990 chunk 42 optimal weight: 20.0000 chunk 80 optimal weight: 4.9990 chunk 290 optimal weight: 0.4980 chunk 121 optimal weight: 4.9990 chunk 298 optimal weight: 0.9990 chunk 36 optimal weight: 5.9990 chunk 53 optimal weight: 2.9990 overall best weight: 1.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 954 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4600 r_free = 0.4600 target = 0.153509 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 78)----------------| | r_work = 0.3940 r_free = 0.3940 target = 0.102780 restraints weight = 231223.424| |-----------------------------------------------------------------------------| r_work (start): 0.3805 rms_B_bonded: 4.51 r_work: 0.3681 rms_B_bonded: 4.00 restraints_weight: 0.5000 r_work (final): 0.3681 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3673 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3673 r_free = 0.3673 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3673 r_free = 0.3673 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3673 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7559 moved from start: 0.2580 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 29807 Z= 0.287 Angle : 0.518 9.510 40558 Z= 0.275 Chirality : 0.044 0.413 4648 Planarity : 0.003 0.042 5225 Dihedral : 4.333 48.532 4610 Min Nonbonded Distance : 2.223 Molprobity Statistics. All-atom Clashscore : 6.83 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.40 % Favored : 93.54 % Rotamer: Outliers : 0.31 % Allowed : 9.11 % Favored : 90.58 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.84 (0.14), residues: 3657 helix: 1.72 (0.21), residues: 667 sheet: -0.99 (0.18), residues: 765 loop : -1.14 (0.13), residues: 2225 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 886 HIS 0.004 0.001 HIS A1101 PHE 0.030 0.001 PHE C 898 TYR 0.013 0.001 TYR C 265 ARG 0.006 0.000 ARG D 38 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12061.27 seconds wall clock time: 208 minutes 49.63 seconds (12529.63 seconds total)