Starting phenix.real_space_refine on Sat Mar 7 14:12:19 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7l09_23097/03_2026/7l09_23097_neut_trim.cif Found real_map, /net/cci-nas-00/data/ceres_data/7l09_23097/03_2026/7l09_23097.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7l09_23097/03_2026/7l09_23097_neut_trim.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7l09_23097/03_2026/7l09_23097_neut_trim.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7l09_23097/03_2026/7l09_23097.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7l09_23097/03_2026/7l09_23097.map" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= -0.002 sd= 0.054 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 123 5.16 5 C 19228 2.51 5 N 4948 2.21 5 O 5984 1.98 5 H 13841 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 199 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 44124 Number of models: 1 Model: "" Number of chains: 23 Chain: "A" Number of atoms: 15044 Number of conformers: 1 Conformer: "" Number of residues, atoms: 972, 15044 Classifications: {'peptide': 972} Link IDs: {'PTRANS': 48, 'TRANS': 923} Chain breaks: 11 Chain: "B" Number of atoms: 7604 Number of conformers: 1 Conformer: "" Number of residues, atoms: 972, 7604 Classifications: {'peptide': 972} Link IDs: {'PTRANS': 48, 'TRANS': 923} Chain breaks: 11 Chain: "C" Number of atoms: 7604 Number of conformers: 1 Conformer: "" Number of residues, atoms: 972, 7604 Classifications: {'peptide': 972} Link IDs: {'PTRANS': 48, 'TRANS': 923} Chain breaks: 11 Chain: "H" Number of atoms: 3251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 3251 Classifications: {'peptide': 218} Modifications used: {'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 204} Chain breaks: 1 Chain: "K" Number of atoms: 3230 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 3230 Classifications: {'peptide': 213} Modifications used: {'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 7, 'TRANS': 203} Chain: "L" Number of atoms: 3200 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 3200 Classifications: {'peptide': 211} Link IDs: {'PCIS': 2, 'PTRANS': 7, 'TRANS': 201} Chain: "M" Number of atoms: 3247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 3247 Classifications: {'peptide': 218} Modifications used: {'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 204} Chain breaks: 1 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "F" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 94 Unusual residues: {'BMA': 3, 'MAN': 3, 'NAG': 2} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 2, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "A" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "B" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 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: 8.91, per 1000 atoms: 0.20 Number of scatterers: 44124 At special positions: 0 Unit cell: (134.366, 156.584, 212.658, 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 123 16.00 O 5984 8.00 N 4948 7.00 C 19228 6.00 H 13841 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=44, symmetry=0 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.12 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.02 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.05 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.09 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.06 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=2.05 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=1.88 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.04 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.16 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.00 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.02 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.02 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.05 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.07 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.02 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.04 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.06 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.02 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=2.02 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.02 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.02 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.02 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.05 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.08 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.02 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.04 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.06 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=2.04 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.02 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 92 " distance=2.26 Simple disulfide: pdb=" SG CYS H 142 " - pdb=" SG CYS H 208 " distance=2.04 Simple disulfide: pdb=" SG CYS K 23 " - pdb=" SG CYS K 88 " distance=2.10 Simple disulfide: pdb=" SG CYS K 134 " - pdb=" SG CYS K 194 " distance=2.06 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.13 Simple disulfide: pdb=" SG CYS L 134 " - pdb=" SG CYS L 194 " distance=2.03 Simple disulfide: pdb=" SG CYS M 22 " - pdb=" SG CYS M 92 " distance=2.06 Simple disulfide: pdb=" SG CYS M 142 " - pdb=" SG CYS M 208 " distance=2.04 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 ALPHA1-2 " MAN F 5 " - " MAN F 6 " ALPHA1-3 " BMA E 3 " - " MAN E 4 " " BMA T 3 " - " MAN T 4 " ALPHA1-6 " BMA E 3 " - " MAN E 5 " " BMA F 3 " - " MAN F 4 " " MAN F 4 " - " MAN F 5 " BETA1-3 " BMA F 3 " - " BMA F 8 " " MAN F 4 " - " BMA F 7 " BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG E 2 " - " BMA E 3 " " NAG F 1 " - " NAG F 2 " " NAG F 2 " - " BMA F 3 " " NAG G 1 " - " NAG G 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG T 2 " - " BMA T 3 " BETA1-6 " BMA T 3 " - " BMA T 5 " NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 122 " " NAG A1303 " - " ASN A 331 " " NAG A1304 " - " ASN A 343 " " NAG A1306 " - " ASN A1074 " " NAG A1307 " - " ASN A 165 " " NAG A1308 " - " ASN A 657 " " NAG A1309 " - " ASN A 282 " " NAG A1310 " - " ASN A 616 " " NAG A1311 " - " ASN A 709 " " NAG B1201 " - " ASN B 282 " " NAG B1202 " - " ASN B 331 " " NAG B1203 " - " ASN B 343 " " NAG B1204 " - " ASN B 603 " " NAG B1205 " - " ASN B 616 " " NAG B1206 " - " ASN B 657 " " NAG B1207 " - " ASN B 709 " " NAG B1208 " - " ASN B1074 " " NAG B1209 " - " ASN B 165 " " NAG B1210 " - " ASN B 61 " " NAG B1211 " - " ASN B 122 " " NAG C1201 " - " ASN C 657 " " NAG C1202 " - " ASN C1074 " " NAG C1203 " - " ASN C 165 " " NAG C1204 " - " ASN C 61 " " NAG C1205 " - " ASN C 122 " " NAG C1206 " - " ASN C 282 " " NAG C1207 " - " ASN C 331 " " NAG C1208 " - " ASN C 343 " " NAG C1209 " - " ASN C 603 " " NAG C1210 " - " ASN C 616 " " NAG D 1 " - " ASN A1134 " " NAG E 1 " - " ASN A 801 " " NAG F 1 " - " ASN A 717 " " NAG G 1 " - " ASN A1098 " " NAG I 1 " - " ASN B 717 " " NAG J 1 " - " ASN B 801 " " NAG N 1 " - " ASN B1098 " " NAG O 1 " - " ASN B1134 " " NAG P 1 " - " ASN C 717 " " NAG Q 1 " - " ASN C 801 " " NAG R 1 " - " ASN C1098 " " NAG S 1 " - " ASN C1134 " " NAG T 1 " - " ASN C 709 " Time building additional restraints: 3.91 Conformation dependent library (CDL) restraints added in 1.6 seconds 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7068 Finding SS restraints... Secondary structure from input PDB file: 79 helices and 67 sheets defined 21.7% alpha, 36.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.61 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 349 through 353 removed outlier: 3.890A pdb=" N TRP A 353 " --> pdb=" O VAL A 350 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 371 removed outlier: 4.569A pdb=" N LEU A 368 " --> pdb=" O ASP A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 410 removed outlier: 4.228A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 755 through 759 removed outlier: 6.975A pdb=" N SER A 758 " --> pdb=" O GLN A 755 " (cutoff:3.500A) Processing helix chain 'A' and resid 760 through 783 removed outlier: 4.198A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LYS A 776 " --> pdb=" O VAL A 772 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 removed outlier: 3.901A pdb=" N VAL A 826 " --> pdb=" O LEU A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 891 removed outlier: 3.577A pdb=" N ALA A 890 " --> pdb=" O TRP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.581A pdb=" N ALA A 903 " --> pdb=" O ALA A 899 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 918 removed outlier: 3.538A pdb=" N TYR A 917 " --> pdb=" O GLN A 913 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 removed outlier: 3.588A pdb=" N GLN A 935 " --> pdb=" O ILE A 931 " (cutoff:3.500A) Processing helix chain 'A' and resid 942 through 944 No H-bonds generated for 'chain 'A' and resid 942 through 944' 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 982 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.799A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TYR A1007 " --> pdb=" O SER A1003 " (cutoff:3.500A) Processing helix chain 'A' and resid 1141 through 1147 Processing helix chain 'B' and resid 294 through 303 Processing helix chain 'B' and resid 338 through 343 Processing helix chain 'B' and resid 349 through 353 removed outlier: 3.889A pdb=" N TRP B 353 " --> pdb=" O VAL B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 364 through 371 removed outlier: 4.569A pdb=" N LEU B 368 " --> pdb=" O ASP B 364 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.230A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 759 removed outlier: 6.975A pdb=" N SER B 758 " --> pdb=" O GLN B 755 " (cutoff:3.500A) Processing helix chain 'B' and resid 760 through 783 removed outlier: 3.805A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 824 Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 891 Processing helix chain 'B' and resid 897 through 908 Processing helix chain 'B' and resid 913 through 919 Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.915A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 982 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.799A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) Processing helix chain 'B' and resid 1141 through 1147 Processing helix chain 'C' and resid 294 through 303 Processing helix chain 'C' and resid 338 through 343 Processing helix chain 'C' and resid 349 through 353 removed outlier: 3.889A pdb=" N TRP C 353 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 371 removed outlier: 4.569A pdb=" N LEU C 368 " --> pdb=" O ASP C 364 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 410 removed outlier: 4.227A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 754 Processing helix chain 'C' and resid 755 through 759 removed outlier: 6.975A pdb=" N SER C 758 " --> pdb=" O GLN C 755 " (cutoff:3.500A) Processing helix chain 'C' and resid 760 through 783 removed outlier: 3.806A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 824 Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 886 through 891 Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 913 through 919 Processing helix chain 'C' and resid 919 through 941 Processing helix chain 'C' and resid 942 through 944 No H-bonds generated for 'chain 'C' and resid 942 through 944' Processing helix chain 'C' and resid 945 through 965 removed outlier: 3.914A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) 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 982 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.799A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1147 Processing helix chain 'H' and resid 52A through 55 Processing helix chain 'H' and resid 73 through 75 No H-bonds generated for 'chain 'H' and resid 73 through 75' Processing helix chain 'H' and resid 83 through 87 Processing helix chain 'H' and resid 163 through 165 No H-bonds generated for 'chain 'H' and resid 163 through 165' Processing helix chain 'H' and resid 196 through 199 removed outlier: 3.989A pdb=" N GLY H 199 " --> pdb=" O SER H 196 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 196 through 199' Processing helix chain 'K' and resid 79 through 83 removed outlier: 3.784A pdb=" N PHE K 83 " --> pdb=" O PHE K 80 " (cutoff:3.500A) Processing helix chain 'K' and resid 121 through 127 removed outlier: 4.050A pdb=" N SER K 127 " --> pdb=" O GLU K 123 " (cutoff:3.500A) Processing helix chain 'K' and resid 183 through 187 Processing helix chain 'L' and resid 79 through 83 removed outlier: 3.502A pdb=" N PHE L 83 " --> pdb=" O PHE L 80 " (cutoff:3.500A) Processing helix chain 'L' and resid 121 through 127 Processing helix chain 'L' and resid 183 through 187 Processing helix chain 'M' and resid 28 through 32 removed outlier: 4.058A pdb=" N ALA M 31 " --> pdb=" O ARG M 28 " (cutoff:3.500A) Processing helix chain 'M' and resid 52A through 55 removed outlier: 3.629A pdb=" N THR M 55 " --> pdb=" O THR M 52A" (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 52A through 55' Processing helix chain 'M' and resid 83 through 87 Processing helix chain 'M' and resid 163 through 165 No H-bonds generated for 'chain 'M' and resid 163 through 165' Processing helix chain 'M' and resid 196 through 199 removed outlier: 4.179A pdb=" N GLY M 199 " --> pdb=" O SER M 196 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 196 through 199' Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 30 removed outlier: 8.220A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.629A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 removed outlier: 6.221A pdb=" N PHE A 43 " --> pdb=" O ARG C 567 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ALA C 575 " --> pdb=" O GLY C 566 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 47 through 55 removed outlier: 4.210A pdb=" N ASP A 53 " --> pdb=" O ARG A 273 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG A 273 " --> pdb=" O ASP A 53 " (cutoff:3.500A) removed outlier: 7.455A pdb=" N THR A 274 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N ASP A 290 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 83 through 85 removed outlier: 6.728A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 83 through 85 removed outlier: 6.529A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 5.268A pdb=" N ILE A 312 " --> pdb=" O THR A 599 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N THR A 599 " --> pdb=" O ILE A 312 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N GLN A 314 " --> pdb=" O VAL A 597 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL A 597 " --> pdb=" O GLN A 314 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N SER A 316 " --> pdb=" O VAL A 595 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 325 through 328 removed outlier: 5.540A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 354 through 358 removed outlier: 4.123A pdb=" N ASN A 394 " --> pdb=" O GLU A 516 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 391 through 392 Processing sheet with id=AB1, first strand: chain 'A' and resid 448 through 453 removed outlier: 5.846A pdb=" N TYR A 449 " --> pdb=" O PHE A 497 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N PHE A 497 " --> pdb=" O TYR A 449 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N TYR A 451 " --> pdb=" O TYR A 495 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.345A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 701 through 704 Processing sheet with id=AB4, first strand: chain 'A' and resid 712 through 715 removed outlier: 4.469A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 718 through 728 removed outlier: 5.821A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 734 through 736 Processing sheet with id=AB7, first strand: chain 'A' and resid 787 through 788 Processing sheet with id=AB8, first strand: chain 'A' and resid 1081 through 1083 removed outlier: 4.500A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 28 through 30 removed outlier: 8.008A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N PHE B 201 " --> pdb=" O ASP B 228 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP B 228 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N ILE B 203 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLU B 224 " --> pdb=" O SER B 205 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 47 through 55 removed outlier: 7.367A pdb=" N THR B 274 " --> pdb=" O ASP B 290 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N ASP B 290 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N LEU B 276 " --> pdb=" O ALA B 288 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N ALA B 288 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 83 through 85 removed outlier: 6.728A pdb=" N LEU B 141 " --> pdb=" O LEU B 244 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 83 through 85 removed outlier: 6.531A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.240A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.173A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 325 through 328 removed outlier: 5.801A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N PHE B 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 354 through 358 Processing sheet with id=AC7, first strand: chain 'B' and resid 361 through 362 removed outlier: 6.726A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC7 Processing sheet with id=AC8, first strand: chain 'B' and resid 448 through 453 removed outlier: 5.847A pdb=" N TYR B 449 " --> pdb=" O PHE B 497 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N PHE B 497 " --> pdb=" O TYR B 449 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N TYR B 451 " --> pdb=" O TYR B 495 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.024A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.408A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 701 through 702 removed outlier: 6.631A pdb=" N ALA B 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD1 Processing sheet with id=AD2, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.404A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASN B 717 " --> pdb=" O ALA B1070 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.404A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASN B 717 " --> pdb=" O ALA B1070 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.497A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 4.692A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 28 through 30 removed outlier: 8.008A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU C 224 " --> pdb=" O SER C 205 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 47 through 55 removed outlier: 7.367A pdb=" N THR C 274 " --> pdb=" O ASP C 290 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N ASP C 290 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 83 through 85 removed outlier: 6.728A pdb=" N LEU C 141 " --> pdb=" O LEU C 244 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 83 through 85 removed outlier: 6.529A pdb=" N ALA C 243 " --> pdb=" O ILE C 101 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N ILE C 101 " --> pdb=" O ALA C 243 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.240A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 354 through 358 removed outlier: 4.122A pdb=" N ASN C 394 " --> pdb=" O GLU C 516 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 361 through 362 removed outlier: 6.755A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, first strand: chain 'C' and resid 448 through 453 removed outlier: 5.846A pdb=" N TYR C 449 " --> pdb=" O PHE C 497 " (cutoff:3.500A) removed outlier: 7.478A pdb=" N PHE C 497 " --> pdb=" O TYR C 449 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N TYR C 451 " --> pdb=" O TYR C 495 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.024A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.408A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.404A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASN C 717 " --> pdb=" O ALA C1070 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.404A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASN C 717 " --> pdb=" O ALA C1070 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N PHE C1095 " --> pdb=" O ALA C1078 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.496A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.690A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'H' and resid 3 through 7 Processing sheet with id=AF2, first strand: chain 'H' and resid 10 through 13 removed outlier: 6.605A pdb=" N GLY H 10 " --> pdb=" O THR H 110 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER H 112 " --> pdb=" O GLY H 10 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL H 12 " --> pdb=" O SER H 112 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE H 89 " --> pdb=" O ARG H 39 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N MET H 34 " --> pdb=" O SER H 50 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N SER H 50 " --> pdb=" O MET H 34 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N TRP H 36 " --> pdb=" O VAL H 48 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'H' and resid 10 through 13 removed outlier: 6.605A pdb=" N GLY H 10 " --> pdb=" O THR H 110 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER H 112 " --> pdb=" O GLY H 10 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL H 12 " --> pdb=" O SER H 112 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ALA H 102 " --> pdb=" O ARG H 94 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'H' and resid 120 through 124 removed outlier: 6.209A pdb=" N TYR H 185 " --> pdb=" O ASP H 146 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'H' and resid 120 through 124 removed outlier: 6.209A pdb=" N TYR H 185 " --> pdb=" O ASP H 146 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'H' and resid 152 through 157 removed outlier: 3.865A pdb=" N TYR H 206 " --> pdb=" O VAL H 225 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'K' and resid 4 through 7 Processing sheet with id=AF8, first strand: chain 'K' and resid 10 through 13 removed outlier: 6.337A pdb=" N LEU K 33 " --> pdb=" O TYR K 49 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N TYR K 49 " --> pdb=" O LEU K 33 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N TRP K 35 " --> pdb=" O LEU K 47 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LYS K 50 " --> pdb=" O THR K 53 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'K' and resid 10 through 13 removed outlier: 3.564A pdb=" N SER K 95 " --> pdb=" O ALA K 92 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'K' and resid 115 through 118 removed outlier: 4.302A pdb=" N ASN K 138 " --> pdb=" O TYR K 173 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N TYR K 173 " --> pdb=" O ASN K 138 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N SER K 174 " --> pdb=" O THR K 164 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'K' and resid 153 through 154 Processing sheet with id=AG3, first strand: chain 'L' and resid 4 through 7 removed outlier: 3.691A pdb=" N GLU L 70 " --> pdb=" O SER L 67 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'L' and resid 10 through 13 removed outlier: 6.511A pdb=" N LEU L 33 " --> pdb=" O TYR L 49 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N TYR L 49 " --> pdb=" O LEU L 33 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N TRP L 35 " --> pdb=" O LEU L 47 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'L' and resid 10 through 13 Processing sheet with id=AG6, first strand: chain 'L' and resid 114 through 118 removed outlier: 5.622A pdb=" N TYR L 173 " --> pdb=" O ASN L 138 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'L' and resid 153 through 154 Processing sheet with id=AG8, first strand: chain 'M' and resid 3 through 7 Processing sheet with id=AG9, first strand: chain 'M' and resid 11 through 13 removed outlier: 6.674A pdb=" N VAL M 12 " --> pdb=" O SER M 112 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N MET M 34 " --> pdb=" O SER M 50 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N SER M 50 " --> pdb=" O MET M 34 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N TRP M 36 " --> pdb=" O VAL M 48 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'M' and resid 11 through 13 removed outlier: 6.674A pdb=" N VAL M 12 " --> pdb=" O SER M 112 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ALA M 102 " --> pdb=" O ARG M 94 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'M' and resid 120 through 124 removed outlier: 6.148A pdb=" N TYR M 185 " --> pdb=" O ASP M 146 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'M' and resid 120 through 124 removed outlier: 6.148A pdb=" N TYR M 185 " --> pdb=" O ASP M 146 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'M' and resid 153 through 157 removed outlier: 4.279A pdb=" N TYR M 206 " --> pdb=" O VAL M 225 " (cutoff:3.500A) 1342 hydrogen bonds defined for protein. 3651 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 13.13 Time building geometry restraints manager: 5.37 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 13814 1.04 - 1.25: 4827 1.25 - 1.46: 10682 1.46 - 1.66: 15298 1.66 - 1.87: 155 Bond restraints: 44776 Sorted by residual: bond pdb=" C ILE A1081 " pdb=" O ILE A1081 " ideal model delta sigma weight residual 1.236 1.164 0.072 9.90e-03 1.02e+04 5.27e+01 bond pdb=" C VAL H 144 " pdb=" O VAL H 144 " ideal model delta sigma weight residual 1.238 1.171 0.067 1.17e-02 7.31e+03 3.25e+01 bond pdb=" NE ARG A 454 " pdb=" CZ ARG A 454 " ideal model delta sigma weight residual 1.326 1.389 -0.063 1.10e-02 8.26e+03 3.24e+01 bond pdb=" NE ARG B 454 " pdb=" CZ ARG B 454 " ideal model delta sigma weight residual 1.326 1.387 -0.061 1.10e-02 8.26e+03 3.12e+01 bond pdb=" NE ARG C 454 " pdb=" CZ ARG C 454 " ideal model delta sigma weight residual 1.326 1.387 -0.061 1.10e-02 8.26e+03 3.09e+01 ... (remaining 44771 not shown) Histogram of bond angle deviations from ideal: 0.00 - 10.33: 73377 10.33 - 20.66: 18 20.66 - 30.99: 0 30.99 - 41.32: 0 41.32 - 51.65: 2 Bond angle restraints: 73397 Sorted by residual: angle pdb=" CA ASN A 709 " pdb=" N ASN A 709 " pdb=" H ASN A 709 " ideal model delta sigma weight residual 114.71 63.06 51.65 3.00e+00 1.11e-01 2.96e+02 angle pdb=" C SER A 708 " pdb=" N ASN A 709 " pdb=" H ASN A 709 " ideal model delta sigma weight residual 125.01 76.79 48.22 3.00e+00 1.11e-01 2.58e+02 angle pdb=" C SER A 708 " pdb=" N ASN A 709 " pdb=" CA ASN A 709 " ideal model delta sigma weight residual 120.28 139.75 -19.47 1.44e+00 4.82e-01 1.83e+02 angle pdb=" CA SER A 708 " pdb=" C SER A 708 " pdb=" N ASN A 709 " ideal model delta sigma weight residual 115.61 127.78 -12.17 1.45e+00 4.76e-01 7.05e+01 angle pdb=" C PHE B 490 " pdb=" N PRO B 491 " pdb=" CA PRO B 491 " ideal model delta sigma weight residual 119.87 127.54 -7.67 1.04e+00 9.25e-01 5.44e+01 ... (remaining 73392 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.27: 23096 22.27 - 44.55: 833 44.55 - 66.82: 244 66.82 - 89.10: 97 89.10 - 111.37: 25 Dihedral angle restraints: 24295 sinusoidal: 12337 harmonic: 11958 Sorted by residual: dihedral pdb=" CB CYS C1032 " pdb=" SG CYS C1032 " pdb=" SG CYS C1043 " pdb=" CB CYS C1043 " ideal model delta sinusoidal sigma weight residual -86.00 -173.01 87.01 1 1.00e+01 1.00e-02 9.10e+01 dihedral pdb=" CB CYS B1032 " pdb=" SG CYS B1032 " pdb=" SG CYS B1043 " pdb=" CB CYS B1043 " ideal model delta sinusoidal sigma weight residual -86.00 -172.93 86.93 1 1.00e+01 1.00e-02 9.09e+01 dihedral pdb=" CB CYS K 23 " pdb=" SG CYS K 23 " pdb=" SG CYS K 88 " pdb=" CB CYS K 88 " ideal model delta sinusoidal sigma weight residual -86.00 -0.26 -85.74 1 1.00e+01 1.00e-02 8.89e+01 ... (remaining 24292 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.465: 5014 0.465 - 0.929: 2 0.929 - 1.394: 1 1.394 - 1.858: 0 1.858 - 2.323: 1 Chirality restraints: 5018 Sorted by residual: chirality pdb=" C1 NAG D 1 " pdb=" ND2 ASN A1134 " pdb=" C2 NAG D 1 " pdb=" O5 NAG D 1 " both_signs ideal model delta sigma weight residual False -2.40 -0.08 -2.32 2.00e-01 2.50e+01 1.35e+02 chirality pdb=" C1 BMA F 8 " pdb=" O3 BMA F 3 " pdb=" C2 BMA F 8 " pdb=" O5 BMA F 8 " both_signs ideal model delta sigma weight residual False -2.40 -2.62 0.22 2.00e-02 2.50e+03 1.16e+02 chirality pdb=" C1 BMA F 3 " pdb=" O4 NAG F 2 " pdb=" C2 BMA F 3 " pdb=" O5 BMA F 3 " both_signs ideal model delta sigma weight residual False -2.40 -2.57 0.17 2.00e-02 2.50e+03 7.32e+01 ... (remaining 5015 not shown) Planarity restraints: 7081 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLN A1106 " 0.226 2.00e-02 2.50e+03 2.72e-01 1.11e+03 pdb=" CD GLN A1106 " -0.001 2.00e-02 2.50e+03 pdb=" OE1 GLN A1106 " -0.228 2.00e-02 2.50e+03 pdb=" NE2 GLN A1106 " 0.007 2.00e-02 2.50e+03 pdb="HE21 GLN A1106 " -0.414 2.00e-02 2.50e+03 pdb="HE22 GLN A1106 " 0.412 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG G 1 " -0.332 2.00e-02 2.50e+03 2.89e-01 1.05e+03 pdb=" C7 NAG G 1 " 0.077 2.00e-02 2.50e+03 pdb=" C8 NAG G 1 " -0.093 2.00e-02 2.50e+03 pdb=" N2 NAG G 1 " 0.516 2.00e-02 2.50e+03 pdb=" O7 NAG G 1 " -0.168 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG T 2 " 0.334 2.00e-02 2.50e+03 2.89e-01 1.04e+03 pdb=" C7 NAG T 2 " -0.077 2.00e-02 2.50e+03 pdb=" C8 NAG T 2 " 0.046 2.00e-02 2.50e+03 pdb=" N2 NAG T 2 " -0.506 2.00e-02 2.50e+03 pdb=" O7 NAG T 2 " 0.203 2.00e-02 2.50e+03 ... (remaining 7078 not shown) Histogram of nonbonded interaction distances: 1.53 - 2.14: 786 2.14 - 2.76: 52695 2.76 - 3.37: 96478 3.37 - 3.99: 137495 3.99 - 4.60: 205780 Nonbonded interactions: 493234 Sorted by model distance: nonbonded pdb=" H ASN A 709 " pdb=" HA ASN A 709 " model vdw 1.525 1.816 nonbonded pdb=" O GLN L 124 " pdb=" HG SER L 127 " model vdw 1.678 2.450 nonbonded pdb=" H ASN M 162 " pdb=" O ILE M 207 " model vdw 1.710 2.450 nonbonded pdb=" OD1 ASP K 170 " pdb=" HG1 THR K 172 " model vdw 1.717 2.450 nonbonded pdb=" H LYS A 97 " pdb=" H SER A 98 " model vdw 1.726 2.100 ... (remaining 493229 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 27 and (name N or name CA or name C or name O or name CB \ )) or (resid 28 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (re \ sid 29 and (name N or name CA or name C or name O or name CB or name OG1 or name \ CG2)) or (resid 30 and (name N or name CA or name C or name O or name CB or nam \ e CG or name OD1 or name ND2)) or (resid 31 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 32 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ )) or (resid 33 and (name N or name CA or name C or name O or name CB o \ r name OG1 or name CG2)) or (resid 34 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2) \ ) or (resid 35 and (name N or name CA or name C or name O )) or (resid 36 and (n \ ame N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (re \ sid 37 through 38 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or ( \ resid 39 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD )) or (resid 40 and (name N or name CA or name C or name O or name CB or na \ me CG or name OD1 or name OD2)) or (resid 41 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 42 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) o \ r (resid 43 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 44 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name NE o \ r name CZ or name NH1 or name NH2)) or (resid 45 through 46 and (name N or name \ CA or name C or name O or name CB or name OG )) or (resid 47 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 48 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2)) or (resid 49 and (name N or name CA or name C or name O or name CB or name \ CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 50 and (name N or \ name CA or name C or name O or name CB or name OG )) or (resid 51 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 52 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name NE2)) or (resid 53 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name OD2)) or (resid 54 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 55 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 56 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 57 and (name N or name CA or name C or name O or name CB or name CG or name \ CD )) or (resid 58 through 59 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 60 and (name N or name CA or name C or name O or name CB or name OG )) or \ (resid 61 and (name N or name CA or name C or name O or name CB or name CG or n \ ame OD1 or name ND2)) or (resid 62 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2)) or (resid 63 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 64 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name NE \ 1 or name CE2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 65 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ )) or (resid 66 and (name N or name CA \ or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or \ name NE2)) or (resid 67 and (name N or name CA or name C or name O or name CB ) \ ) or (resid 68 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2 or name CD1)) or (resid 69 and (name N or name CA or name C or name \ O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (r \ esid 80 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name OD2)) or (resid 81 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name ND2)) or (resid 82 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD )) or (resid 83 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 84 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2)) or (resid 85 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD )) or (resid 86 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ \ )) or (resid 87 and (name N or name CA or name C or name O or name CB or name C \ G or name OD1 or name ND2)) or (resid 88 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name OD2)) or (resid 89 and (name N or \ name CA or name C or name O )) or (resid 90 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 91 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ or name OH )) or (resid 92 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 \ or name CZ )) or (resid 93 and (name N or name CA or name C or name O or name C \ B )) or (resid 94 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 95 and (name N or name CA or name C or name O or name CB or name \ OG1 or name CG2)) or (resid 96 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name OE1 or name OE2)) or (resid 97 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name CE or nam \ e NZ )) or (resid 98 and (name N or name CA or name C or name O or name CB or na \ me OG )) or (resid 99 and (name N or name CA or name C or name O or name CB or n \ ame CG or name OD1 or name ND2)) or (resid 100 through 101 and (name N or name C \ A or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid \ 102 and (name N or name CA or name C or name O or name CB or name CG or name CD \ or name NE or name CZ or name NH1 or name NH2)) or (resid 103 and (name N or na \ me CA or name C or name O )) or (resid 104 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or n \ ame CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 105 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resi \ d 106 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 107 and (name N o \ r name CA or name C or name O )) or (resid 108 through 109 and (name N or name C \ A or name C or name O or name CB or name OG1 or name CG2)) or (resid 110 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD1 or name CD \ 2)) or (resid 111 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name OD2)) or (resid 112 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 113 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 114 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 115 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name OE1 or name NE2)) or (resid 116 and (name N or name CA or name \ C or name O or name CB or name OG )) or (resid 117 through 118 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (r \ esid 119 and (name N or name CA or name C or name O or name CB or name CG1 or na \ me CG2 or name CD1)) or (resid 120 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2)) or (resid 121 through 122 and (name N or name \ CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resi \ d 123 and (name N or name CA or name C or name O or name CB )) or (resid 124 and \ (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or \ (resid 125 and (name N or name CA or name C or name O or name CB or name CG or n \ ame OD1 or name ND2)) or (resid 126 through 127 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2)) or (resid 128 and (name N or nam \ e CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (re \ sid 129 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name CE or name NZ )) or (resid 130 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2)) or (resid 131 and (name N or name CA \ or name C or name O or name CB or name SG )) or (resid 132 and (name N or name C \ A or name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) \ or (resid 133 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 134 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name NE2)) or (resid 135 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) o \ r (resid 136 and (name N or name CA or name C or name O or name CB or name SG )) \ or (resid 137 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name ND2)) or (resid 138 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name OD2)) or (resid 139 and (name N or \ name CA or name C or name O or name CB or name CG or name CD )) or (resid 140 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 141 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 142 and (name N or name CA or name C or name O )) or (resid 143 and (name N or n \ ame CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 165 an \ d (name N or name CA or name C or name O or name CB or name CG or name OD1 or na \ me ND2)) or (resid 166 and (name N or name CA or name C or name O or name CB or \ name SG )) or (resid 167 and (name N or name CA or name C or name O or name CB o \ r name OG1 or name CG2)) or (resid 168 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ )) or (resid 169 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD or name OE1 or name OE2)) or (resid 170 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ or name OH )) or (resid 171 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2)) or (resid 172 and (name N or nam \ e CA or name C or name O or name CB or name OG )) or (resid 186 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name \ CE1 or name CE2 or name CZ )) or (resid 187 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 188 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name ND2)) or (resid 189 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD1 or name CD2)) or (resid 190 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name NE or name CZ or name NH1 \ or name NH2)) or (resid 191 and (name N or name CA or name C or name O or name C \ B or name CG or name CD or name OE1 or name OE2)) or (resid 192 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name \ CE1 or name CE2 or name CZ )) or (resid 193 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 194 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 195 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name CE or name NZ )) or (resid 196 and ( \ name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 197 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2 or name CD1)) or (resid 198 and (name N or name CA or name C o \ r name O or name CB or name CG or name OD1 or name OD2)) or (resid 199 and (name \ N or name CA or name C or name O )) or (resid 200 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ or name OH )) or (resid 201 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or n \ ame CZ )) or (resid 202 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name CE or name NZ )) or (resid 203 and (name N or name C \ A or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid \ 204 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 205 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 206 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me CE or name NZ )) or (resid 207 and (name N or name CA or name C or name O or \ name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 2 \ 08 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2 \ )) or (resid 209 and (name N or name CA or name C or name O or name CB or name C \ G or name CD )) or (resid 210 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 211 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 212 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2)) or (resid 213 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2)) or (resid 214 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name NE or name CZ or name NH1 or name NH \ 2)) or (resid 215 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name OD2)) or (resid 216 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD1 or name CD2)) or (resid 217 and (name N \ or name CA or name C or name O or name CB or name CG or name CD )) or (resid 218 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name NE2)) or (resid 219 and (name N or name CA or name C or name O \ )) or (resid 220 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 221 an \ d (name N or name CA or name C or name O or name CB or name OG )) or (resid 222 \ and (name N or name CA or name C or name O or name CB )) or (resid 223 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2) \ ) or (resid 224 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name OE1 or name OE2)) or (resid 225 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD )) or (resid 226 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or ( \ resid 227 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2)) or (resid 228 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name OD2)) or (resid 229 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 230 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD )) or (res \ id 231 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 232 and (name N or name CA or name C or name O )) o \ r (resid 233 and (name N or name CA or name C or name O or name CB or name CG1 o \ r name CG2 or name CD1)) or (resid 234 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 235 and (name N or n \ ame CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or ( \ resid 236 and (name N or name CA or name C or name O or name CB or name OG1 or n \ ame CG2)) or (resid 237 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 23 \ 8 and (name N or name CA or name C or name O or name CB or name CG or name CD1 o \ r name CD2 or name CE1 or name CE2 or name CZ )) or (resid 239 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD or name OE1 or name N \ E2)) or (resid 240 and (name N or name CA or name C or name 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name CA or name C or name O or name CB or name CG1 \ or name CG2)) or (resid 309 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name OE1 or name OE2)) or (resid 310 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name CE or name \ NZ )) or (resid 311 and (name N or name CA or name C or name O )) or (resid 312 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or \ name CD1)) or (resid 313 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH \ )) or (resid 314 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name OE1 or name NE2)) or (resid 315 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 316 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 317 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) \ or (resid 318 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 319 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ NE or name CZ or name NH1 or name NH2)) or (resid 320 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2)) or (resid 321 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name OE1 or n \ ame NE2)) or (resid 322 and (name N or name CA or name C or name O or name CB or \ name CG or name CD )) or (resid 323 and (name N or name CA or name C or name O \ or name CB or name OG1 or name CG2)) or (resid 324 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (res \ id 325 and (name N or name CA or name C or name O or name CB or name OG )) or (r \ esid 326 and (name N or name CA or name C or name O or name 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345 a \ nd (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) o \ r (resid 346 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 347 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ )) or (resid 348 and (name N or name CA or na \ me C or name O or name CB )) or (resid 349 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 350 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 351 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ or name OH )) or (resid 352 and (name N or name CA or nam \ e C or name O or name CB )) or (resid 353 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or na \ 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or name CG or name CD or name OE1 or name OE2)) or ( \ resid 466 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name NE or name CZ or name NH1 or name NH2)) or (resid 467 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) o \ r (resid 468 and (name N or name CA or name C or name O or name CB or name CG1 o \ r name CG2 or name CD1)) or (resid 489 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ or name OH )) or (resid 490 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 491 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )) or (resid 492 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD1 or name CD2)) or (resid 493 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resi \ d 494 and (name N or name CA or name C or name O or name CB or name OG )) or (re \ sid 495 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 496 \ and (name N or name CA or name C or name O )) or (resid 497 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 498 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 499 and \ (name N or name CA or name C or name O or name CB or name CG or name CD )) or ( \ resid 500 and (name N or name CA or name C or name O or name CB or name OG1 or n \ ame CG2)) or (resid 501 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or (resid 503 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2)) or (resid 504 and (name N or na \ me CA or name C or name O )) or (resid 505 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or n \ ame CZ or name OH )) or (resid 506 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name OE1 or name NE2)) or (resid 507 and (name \ N or name CA or name C or name O or name CB or name CG or name CD )) or (resid \ 508 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 509 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ NE or name CZ or name NH1 or name NH2)) or (resid 510 through 512 and (name N or \ name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 513 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2)) or (resid 514 and (name N or name CA or name C or name O or name CB o \ r name OG )) or (resid 515 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (re \ sid 516 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name OE2)) or (resid 517 through 518 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 519 \ and (name N or name CA or name C or name O or name CB or name CG or name ND1 or \ name CD2 or name CE1 or name NE2)) or (resid 520 and (name N or name CA or name \ C or name O or name CB )) or (resid 521 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD )) or (resid 522 and (name N or name CA or \ name C or name O or name CB )) or (resid 523 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 524 and (name N or name C \ A or name C or name O or name CB or name CG1 or name CG2)) or (resid 525 and (na \ me N or name CA or name C or name O or name CB or name SG )) or (resid 526 and ( \ name N or name CA or name C or name O )) or (resid 527 and (name N or name CA or \ name C or name O or name CB or name CG or name CD )) or (resid 528 through 529 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame CE or name NZ )) or (resid 530 and (name N or name CA or name C or name O or \ name CB or name OG )) or (resid 531 and (name N or name CA or name C or name O \ or name CB or name OG1 or name CG2)) or (resid 532 and (name N or name CA or nam \ e C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 533 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2)) or (resid 534 and (name N or name CA or name C or name O or name CB or na \ me CG1 or name CG2)) or (resid 535 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name CE or name NZ )) or (resid 536 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) \ or (resid 537 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name CE or name NZ )) or (resid 538 and (name N or name CA or name \ C or name O or name CB or name SG )) or (resid 539 and (name N or name CA or na \ me C or name O or name CB or name CG1 or name CG2)) or (resid 540 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 541 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 542 and (nam \ e N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2 \ )) or (resid 543 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 544 an \ d (name N or name CA or name C or name O or name CB or name CG or name OD1 or na \ me ND2)) or (resid 545 and (name N or name CA or name C or name O )) or (resid 5 \ 46 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2)) or (resid 547 and (name N or name CA or name C or name O or name C \ B or name OG1 or name CG2)) or (resid 548 and (name N or name CA or name C or na \ me O )) or (resid 549 and (name N or name CA or name C or name O or name CB or n \ ame OG1 or name CG2)) or (resid 550 and (name N or name CA or name C or name O ) \ ) or (resid 551 and (name N or name CA or name C or name O or name CB or name CG \ 1 or name CG2)) or (resid 552 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2)) or (resid 553 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 554 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name OE1 or \ name OE2)) or (resid 555 and (name N or name CA or name C or name O or name CB o \ r name OG )) or (resid 556 and (name N or name CA or name C or name O or name CB \ or name CG or name OD1 or name ND2)) or (resid 557 through 558 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name CE or name N \ Z )) or (resid 559 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 560 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2)) or (resid 561 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD )) or (resid 562 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name C \ Z )) or (resid 563 through 564 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD or name OE1 or name NE2)) or (resid 565 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or n \ ame CE1 or name CE2 or name CZ )) or (resid 566 and (name N or name CA or name C \ or name O )) or (resid 567 and (name N or name CA or name C or name O or name C \ B or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resi \ d 568 and (name N or name CA or name C or name O or name CB or name CG or name O \ D1 or name OD2)) or (resid 569 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2 or name CD1)) or (resid 570 and (name N or name CA \ or name C or name O or name CB )) or (resid 571 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name OD2)) or (resid 572 through \ 573 and (name N or name CA or name C or name O or name CB or name OG1 or name C \ G2)) or (resid 574 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name OD2)) or (resid 575 and (name N or name CA or name C or \ name O or name CB )) or (resid 576 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2)) or (resid 577 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name NE or name CZ or name NH1 o \ r name NH2)) or (resid 578 and (name N or name CA or name C or name O or name CB \ or name CG or name OD1 or name OD2)) or (resid 579 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD )) or (resid 580 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ NE2)) or (resid 581 and (name N or name CA or name C or name O or name CB or na \ me OG1 or name CG2)) or (resid 582 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2)) or (resid 583 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name OE1 or name OE2) \ ) or (resid 584 and (name N or name CA or name C or name O or name CB or name CG \ 1 or name CG2 or name CD1)) or (resid 585 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 586 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or \ (resid 587 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2 or name CD1)) or (resid 588 and (name N or name CA or name C or name O \ or name CB or name OG1 or name CG2)) or (resid 589 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD )) or (resid 590 and (name N or \ name CA or name C or name O or name CB or name SG )) or (resid 591 and (name N o \ r name CA or name C or name O or name CB or name OG )) or (resid 592 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 593 through 594 and (name N or nam \ e CA or name C or name O )) or (resid 595 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2)) or (resid 596 and (name N or name CA o \ r name C or name O or name CB or name OG )) or (resid 597 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2)) or (resid 598 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD \ 1)) or (resid 599 and (name N or name CA or name C or name O or name CB or name \ OG1 or name CG2)) or (resid 600 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD )) or (resid 601 and (name N or name CA or name C or \ name O )) or (resid 602 and (name N or name CA or name C or name O or name CB o \ r name OG1 or name CG2)) or (resid 603 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 604 and (name N or n \ ame CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 605 an \ d (name N or name CA or name C or name O or name CB or name OG )) or (resid 606 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name ND2)) or (resid 607 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD or name OE1 or name NE2)) or (resid 608 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 609 and ( \ name N or name CA or name C or name O or name CB )) or (resid 610 and (name N or \ name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 611 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2)) or (resid 612 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH \ )) or (resid 613 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name OE1 or name NE2)) or (resid 614 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 615 an \ d (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 616 and (name N or name CA or name C or name O or name CB or name CG or \ name OD1 or name ND2)) or (resid 617 and (name N or name CA or name C or name O \ or name CB or name SG )) or (resid 618 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 619 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (r \ esid 620 and (name N or name CA or name C or name O or name CB or name CG1 or na \ me CG2)) 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 (resid 642 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2)) or (resid 643 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name C \ E1 or name CE2 or name CZ )) or (resid 644 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 645 a \ nd (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) o \ r (resid 646 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 647 and (name \ N or name CA or name C or name O or name CB )) or (resid 648 and (name N or nam \ e CA or name C or name O )) or (resid 649 and (name N or name CA or name C or na \ me O or name CB or name SG )) or (resid 650 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2)) or (resid 651 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) \ or (resid 652 and (name N or name CA or name C or name O )) or (resid 653 and ( \ name N or name CA or name C or name O or name CB )) or (resid 654 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name OE1 or nam \ e OE2)) or (resid 655 and (name N or name CA or name C or name O or name CB or n \ ame CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 656 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 657 through 658 and (name N or name CA or name C or name O or name CB or name C \ G or name OD1 or name ND2)) or (resid 659 and (name N or name CA or name C or na \ me O or name CB or name OG )) or (resid 660 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ or name OH )) or (resid 661 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD or name OE1 or name OE2)) or (resid 662 and (nam \ e N or name CA or name C or name O or name CB or name SG )) or (resid 663 and (n \ ame N or name CA or name C or name O or name CB or name CG or name OD1 or name O \ D2)) or (resid 664 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2 or name CD1)) or (resid 665 and (name N or name CA or name C or \ name O or name CB or name CG or name CD )) or (resid 666 and (name N or name CA \ or name C or 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(name N or name CA or name C or name O or name CB or name \ OG )) or (resid 690 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD or name OE1 or name NE2)) or (resid 691 and (name N or name CA o \ r name C or name O or name CB or name OG )) or (resid 692 through 693 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1) \ ) or (resid 694 and (name N or name CA or name C or name O or name CB )) or (res \ id 695 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 696 a \ nd (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) o \ r (resid 697 and (name N or name CA or name C or name O or name CB or name CG or \ name SD or name CE )) or (resid 698 and (name N or name CA or name C or name O \ or name CB or name OG )) or (resid 699 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2)) or (resid 700 and (name N or n \ ame CA or name C or name O )) or (resid 701 and (name N or name CA or name C or \ name O or name CB )) or (resid 702 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name OE1 or name OE2)) or (resid 703 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2) \ ) or (resid 704 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 705 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2)) or (resid 706 and (name N or name CA or name C or name O or na \ me CB )) or (resid 707 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) \ or (resid 708 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 709 through 710 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name ND2)) or (resid 711 and (name N or name CA or \ name C or name O or name CB or name OG )) or (resid 712 and (name N or name CA o \ r name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 71 \ 3 and (name N or name CA or name C or name O or name CB )) or (resid 714 and (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2 or name C \ D1)) or (resid 715 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 716 and (name N or name CA or name C or name O or na \ me CB or name OG1 or name CG2)) or (resid 717 and (name N or name CA or name C o \ r name O or name CB or name CG or name OD1 or name ND2)) or (resid 718 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ )) or (resid 719 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 720 and (name N or \ name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or \ (resid 721 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 722 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2)) or (resid 723 through 724 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 725 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or ( \ resid 726 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2 or name CD1)) or (resid 727 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD1 or name CD2)) or (resid 728 and (name N or name \ CA or name C or name O or name CB or name CG or name CD )) or (resid 729 and (n \ ame N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (re \ sid 730 and (name N or name CA or name C or name O or name CB or name OG )) or ( \ resid 731 and (name N or name CA or name C or name O or name 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OG1 or name CG2)) or (resid 867 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name OD2)) or (resid 868 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name OE \ 2)) or (resid 869 and (name N or name CA or name C or name O or name CB or name \ CG or name SD or name CE )) or (resid 870 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1)) or (resid 871 and (name N \ or name CA or name C or name O or name CB )) or (resid 872 and (name N or name C \ A or name C or name O or name CB or name CG or name CD or name OE1 or name NE2)) \ or (resid 873 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (res \ id 874 and (name N or name CA or name C or name O or name CB or name OG1 or name \ CG2)) or (resid 875 and (name N or name CA or name C or name O or name CB or na \ me OG )) or 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name C or name O or name CB or name OG1 or name CG2)) or (r \ esid 888 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 889 and (name \ N or name CA or name C or name O )) or (resid 890 and (name N or name CA or name \ C or name O or name CB )) or (resid 891 and (name N or name CA or name C or nam \ e O )) or (resid 892 through 893 and (name N or name CA or name C or name O or n \ ame CB )) or (resid 894 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 895 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid \ 896 and (name N or name CA or name C or name O or name CB or name CG1 or name C \ G2 or name CD1)) or (resid 897 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD )) or (resid 898 and (name N or name CA or name C or \ name O or name CB or name CG or 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and (name N or name CA or name C or na \ me O or name CB or name CG or name OD1 or name ND2)) or (resid 908 and (name N o \ r name CA or name C or name O )) or (resid 909 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 910 and (na \ me N or name CA or name C or name O )) or (resid 911 and (name N or name CA or n \ ame C or name O or name CB or name CG1 or name CG2)) or (resid 912 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 913 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name NE2)) or (resid 914 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name ND2)) or (resid 915 and (name N or nam \ e CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 916 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2)) or (resid 917 and (name N or name CA or name 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N or name CA or na \ me C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (re \ sid 927 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 928 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) \ or (resid 929 and (name N or name CA or name C or name O or name CB or name OG ) \ ) or (resid 930 and (name N or name CA or name C or name O or name CB )) or (res \ id 931 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 932 and (name N or name CA or name C or name O )) o \ r (resid 933 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name CE or name NZ )) or (resid 934 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 935 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or 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CG or name CD or name CE or name NZ )) or (resid 948 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 949 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me OE1 or name NE2)) or (resid 950 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name OD2)) or (resid 951 through 952 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resi \ d 953 and (name N or name CA or name C or name O or name CB or name CG or name O \ D1 or name ND2)) or (resid 954 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD or name OE1 or name NE2)) or (resid 955 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 956 and (name N or name CA or name C or name O or name CB )) or (resid 9 \ 57 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name OE1 or name NE2)) or (resid 958 and (name N or name CA or name C or name \ O or name CB )) or (resid 959 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2)) or (resid 960 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 961 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 962 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 963 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 964 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name CE or name NZ )) or (re \ sid 965 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 966 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2)) or (resid 967 through 968 \ and (name N or name CA or name C or name O or name CB or name OG )) or (resid 9 \ 69 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 970 and (name N or name CA or name C or name O or name C \ B or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (r \ esid 971 and (name N or name CA or name C or name O )) or (resid 972 and (name N \ or name CA or name C or name O or name CB )) or (resid 973 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resi \ d 974 through 975 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 976 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2)) or (resid 977 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2)) or (resid 978 and (name N or name C \ A or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid \ 979 and (name N or name CA or 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name CB or name OG1 or nam \ e CG2)) or (resid 999 and (name N or name CA or name C or name O )) or (resid 10 \ 00 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name NE or name CZ or name NH1 or name NH2)) or (resid 1001 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (res \ id 1002 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 1003 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 1004 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2)) or (resid 1005 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name NE2)) or (resid 1006 and (name N or name CA or name C or name O or nam \ e CB or name OG1 or name CG2)) or (resid 1007 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 o \ r name CZ or name OH )) or (resid 1008 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 1009 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 1010 through 101 \ 1 and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name NE2)) or (resid 1012 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2)) or (resid 1013 and (name N or \ name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or \ (resid 1014 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 1015 through 1 \ 016 and (name N or name CA or name C or name O or name CB )) or (resid 1017 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name OE2)) or (resid 1018 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2 or name CD1)) or (resid 1019 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name NE or name CZ or \ name NH1 or name NH2)) or (resid 1020 and (name N or name CA or name C or name \ O or name CB )) or (resid 1021 and (name N or name CA or name C or name O or nam \ e CB or name OG )) or (resid 1022 and (name N or name CA or name C or name O or \ name CB )) or (resid 1023 and (name N or name CA or name C or name O or name CB \ or name CG or name OD1 or name ND2)) or (resid 1024 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 1025 th \ rough 1026 and (name N or name CA or name C or name O or name CB )) or (resid 10 \ 27 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2 \ )) or (resid 1028 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name CE or name NZ )) or (resid 1029 and (name N or name CA or \ name C or name O or name CB or name CG or name SD or name CE )) or (resid 1030 a \ nd (name N or name CA or name C or name O or name CB or name OG )) or (resid 103 \ 1 and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name OE2)) or (resid 1032 and (name N or name CA or name C or name \ O or name CB or name SG )) or (resid 1033 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2)) or (resid 1034 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 10 \ 35 and (name N or name CA or name C or name O )) or (resid 1036 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ NE2)) or (resid 1037 and (name N or name CA or name C or name O or name CB or na \ me OG )) or (resid 1038 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name CE or name NZ )) or (resid 1039 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name NE or name CZ or \ name NH1 or name NH2)) or (resid 1040 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 1041 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 1042 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1043 and (name N or nam \ e CA or name C or name O or name CB or name SG )) or (resid 1044 and (name N or \ name CA or name C or name O )) or (resid 1045 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 104 \ 6 and (name N or name CA or name C or name O )) or (resid 1047 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name \ CE1 or name CE2 or name CZ or name OH )) or (resid 1048 and (name N or name CA o \ r name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or \ name NE2)) or (resid 1049 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 1050 and (name N or name CA or na \ me C or name O or name CB or name CG or name SD or name CE )) or (resid 1051 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 1052 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1053 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD )) or (resid 1054 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name NE2)) or (resid 1055 and (name N or name CA or name C or name O or n \ ame CB or name OG )) or (resid 1056 and (name N or name CA or name C or name O o \ r name CB )) or (resid 1057 and (name N or name CA or name C or name O or name C \ B or name CG or name CD )) or (resid 1058 and (name N or name CA or name C or na \ me O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or \ (resid 1059 and (name N or name CA or name C or name O )) or (resid 1060 through \ 1061 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2)) or (resid 1062 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 10 \ 63 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2)) or (resid 1064 and (name N or name CA or name C or name O or name \ CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 1065 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) o \ r (resid 1066 and (name N or name CA or name C or name O or name CB or name OG1 \ or name CG2)) or (resid 1067 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name \ OH )) or (resid 1068 and (name N or name CA or name C or name O or name CB or n \ ame CG1 or name CG2)) or (resid 1069 and (name N or name CA or name C or name O \ or name CB or name CG or name CD )) or (resid 1070 and (name N or name CA or nam \ e C or name O or name CB )) or (resid 1071 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 1072 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 1073 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name CE or name NZ )) or (resid 1074 and (na \ me N or name CA or name C or name O or name CB or name CG or name OD1 or name ND \ 2)) or (resid 1075 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1076 \ through 1077 and (name N or name CA or name C or name O or name CB or name OG1 \ or name CG2)) or (resid 1078 and (name N or name CA or name C or name O or name \ CB )) or (resid 1079 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD )) or (resid 1080 and (name N or name CA or name C or name O or \ name CB )) or (resid 1081 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2 or name CD1)) or (resid 1082 and (name N or name CA or \ name C or name O or name CB or name SG )) or (resid 1083 and (name N or name CA \ or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or \ name NE2)) or (resid 1084 and (name N or name CA or name C or name O or name CB \ or name CG or name OD1 or name OD2)) or (resid 1085 and (name N or name CA or n \ ame C or name O )) or (resid 1086 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name CE or name NZ )) or (resid 1087 and (name \ N or name CA or name C or name O or name CB )) or (resid 1088 and (name N or nam \ e CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name C \ E1 or name NE2)) or (resid 1089 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) o \ r (resid 1090 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD )) or (resid 1091 and (name N or name CA or name C or name O or name C \ B or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resi \ d 1092 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name OE2)) or (resid 1093 and (name N or name CA or name C or \ name O )) or (resid 1094 and (name N or name CA or name C or name O or name CB o \ r name CG1 or name CG2)) or (resid 1095 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ )) or (resid 1096 and (name N or name CA or name C or name O or name CB or n \ ame CG1 or name CG2)) or (resid 1097 and (name N or name CA or name C or name O \ or name CB or name OG )) or (resid 1098 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 1099 and (name N or \ name CA or name C or name O )) or (resid 1100 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 1101 and (name N or nam \ e CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name C \ E1 or name NE2)) or (resid 1102 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or \ name CZ2 or name CZ3 or name CH2)) or (resid 1103 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name C \ E2 or name CZ )) or (resid 1104 and (name N or name CA or name C or name O or na \ me CB or name CG1 or name CG2)) or (resid 1105 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 1106 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE \ 2)) or (resid 1107 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 1108 an \ d (name N or name CA or name C or name O or name CB or name CG or name OD1 or na \ me ND2)) or (resid 1109 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid \ 1110 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 1111 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me OE1 or name OE2)) or (resid 1112 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD )) or (resid 1113 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resi \ d 1114 through 1115 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2 or name CD1)) or (resid 1116 through 1117 and (name N or name \ CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 1118 and ( \ name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 1119 and (name N or name CA or name C or name O or name CB or na \ me CG or name OD1 or name ND2)) or (resid 1120 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 1121 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name C \ E1 or name CE2 or name CZ )) or (resid 1122 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 1123 and (name N or name C \ A or name C or name O or name CB or name OG )) or (resid 1124 and (name N or nam \ e CA or name C or name O )) or (resid 1125 and (name N or name CA or name C or n \ ame O or name CB or name CG or name OD1 or name ND2)) or (resid 1126 and (name N \ or name CA or name C or name O or name CB or name SG )) or (resid 1127 and (nam \ e N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2 \ )) or (resid 1128 through 1129 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2)) or (resid 1130 and (name N or name CA or name C o \ r name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 1131 and (na \ me N or name CA or name C or name O )) or (resid 1132 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 1133 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) \ or (resid 1134 through 1135 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name ND2)) or (resid 1136 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 1137 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 1138 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 1139 an \ d (name N or name CA or name C or name O or name CB or name CG or name OD1 or na \ me OD2)) or (resid 1140 and (name N or name CA or name C or name O or name CB or \ name CG or name CD )) or (resid 1141 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2)) or (resid 1142 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ NE2)) or (resid 1143 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD )) or (resid 1144 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name OE1 or name OE2)) or (resid 1145 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ )) or (resid 1146 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name OD2)) or (resid 1147 and (name N or name CA or name C or \ name O or name CB or name OG )) or resid 1301 through 1310)) selection = (chain 'B' and resid 27 through 1210) selection = chain 'C' } ncs_group { reference = chain 'D' selection = chain 'G' selection = chain 'I' selection = chain 'J' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' } ncs_group { reference = (chain 'E' and resid 1 through 4) selection = (chain 'T' and resid 1 through 4) } ncs_group { reference = (chain 'H' and (resid 1 through 21 or (resid 22 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 name HB2 or name HB3)) \ or resid 23 through 91 or (resid 92 and (name N or name CA or name C or name O o \ r name CB or name SG or name H or name HA or name HB2 or name HB3)) or resid 93 \ through 141 or (resid 142 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 name HB2 or name HB3)) or resid 143 through 2 \ 07 or (resid 208 and (name N or name CA or name C or name O or name CB or name S \ G or name H or name HA or name HB2 or name HB3)) or resid 209 through 228)) selection = chain 'M' } ncs_group { reference = (chain 'K' and ((resid 2 and (name N or name CA or name C or name O or name CB o \ r name CG1 or name CG2 or name HA or name HB or name HG11 or name HG12 or name H \ G13 or name HG21 or name HG22 or name HG23)) or resid 3 through 212)) selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.980 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: 0.280 Extract box with map and model: 0.640 Check model and map are aligned: 0.130 Set scattering table: 0.090 Process input model: 43.680 Find NCS groups from input model: 1.590 Set up NCS constraints: 0.160 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 49.970 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7332 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 : 0.015 0.500 31048 Z= 0.859 Angle : 1.636 50.283 42370 Z= 1.073 Chirality : 0.103 2.323 5018 Planarity : 0.013 0.289 5315 Dihedral : 13.220 111.370 12136 Min Nonbonded Distance : 2.369 Molprobity Statistics. All-atom Clashscore : 1.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.33 % Favored : 96.67 % Rotamer: Outliers : 0.76 % Allowed : 2.25 % Favored : 96.99 % Cbeta Deviations : 0.11 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.26 (0.13), residues: 3692 helix: -0.65 (0.17), residues: 713 sheet: 0.30 (0.16), residues: 952 loop : -0.10 (0.13), residues: 2027 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG L 108 TYR 0.159 0.009 TYR A 37 PHE 0.078 0.006 PHE A 220 TRP 0.152 0.013 TRP H 157 HIS 0.014 0.002 HIS A1088 Details of bonding type rmsd covalent geometry : bond 0.01482 (30935) covalent geometry : angle 1.54785 (42075) SS BOND : bond 0.05359 ( 44) SS BOND : angle 8.79207 ( 88) hydrogen bonds : bond 0.17890 ( 1266) hydrogen bonds : angle 8.86435 ( 3651) link_ALPHA1-2 : bond 0.01464 ( 1) link_ALPHA1-2 : angle 4.43554 ( 3) link_ALPHA1-3 : bond 0.00651 ( 2) link_ALPHA1-3 : angle 2.23394 ( 6) link_ALPHA1-6 : bond 0.01265 ( 3) link_ALPHA1-6 : angle 3.02536 ( 9) link_BETA1-3 : bond 0.02505 ( 2) link_BETA1-3 : angle 4.14798 ( 6) link_BETA1-4 : bond 0.05059 ( 16) link_BETA1-4 : angle 3.14850 ( 48) link_BETA1-6 : bond 0.00031 ( 1) link_BETA1-6 : angle 0.96887 ( 3) link_NAG-ASN : bond 0.10442 ( 44) link_NAG-ASN : angle 6.20618 ( 132) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 491 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 466 time to evaluate : 1.375 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: A 195 LYS cc_start: 0.7457 (pttt) cc_final: 0.7084 (ttpt) REVERT: A 274 THR cc_start: 0.7558 (m) cc_final: 0.7238 (p) REVERT: A 417 LYS cc_start: 0.8804 (OUTLIER) cc_final: 0.8426 (tttt) REVERT: A 577 ARG cc_start: 0.6639 (ttp-170) cc_final: 0.6292 (ttm170) REVERT: A 957 GLN cc_start: 0.8379 (tp40) cc_final: 0.8155 (tp-100) REVERT: B 65 PHE cc_start: 0.6987 (m-80) cc_final: 0.6732 (m-10) REVERT: B 217 PRO cc_start: 0.6921 (Cg_exo) cc_final: 0.6617 (Cg_endo) REVERT: B 227 VAL cc_start: 0.8425 (t) cc_final: 0.8146 (p) REVERT: B 270 LEU cc_start: 0.7106 (mt) cc_final: 0.6892 (mt) REVERT: B 417 LYS cc_start: 0.8126 (OUTLIER) cc_final: 0.7879 (tmtt) REVERT: B 571 ASP cc_start: 0.7784 (t0) cc_final: 0.7142 (t0) REVERT: B 748 GLU cc_start: 0.8677 (mp0) cc_final: 0.8418 (mp0) REVERT: C 81 ASN cc_start: 0.6626 (p0) cc_final: 0.6340 (t0) REVERT: C 217 PRO cc_start: 0.6513 (Cg_exo) cc_final: 0.6279 (Cg_endo) REVERT: C 417 LYS cc_start: 0.8889 (OUTLIER) cc_final: 0.8549 (tptt) REVERT: C 424 LYS cc_start: 0.7042 (tptt) cc_final: 0.6503 (ttpt) REVERT: C 710 ASN cc_start: 0.8116 (p0) cc_final: 0.7863 (p0) REVERT: C 979 ASP cc_start: 0.7622 (m-30) cc_final: 0.7350 (t0) REVERT: C 983 ARG cc_start: 0.7478 (mtm180) cc_final: 0.7007 (mtm110) REVERT: C 1145 LEU cc_start: 0.7433 (mp) cc_final: 0.7084 (pp) REVERT: H 83 ARG cc_start: 0.8094 (mtt180) cc_final: 0.7816 (ptp-110) REVERT: H 177 VAL cc_start: 0.8485 (m) cc_final: 0.7603 (p) REVERT: K 49 TYR cc_start: 0.8084 (p90) cc_final: 0.7802 (p90) REVERT: K 143 GLU cc_start: 0.7856 (mp0) cc_final: 0.7476 (tp30) outliers start: 25 outliers final: 6 residues processed: 488 average time/residue: 0.3799 time to fit residues: 278.7234 Evaluate side-chains 225 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 216 time to evaluate : 1.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain B residue 417 LYS Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain H residue 92 CYS Chi-restraints excluded: chain K residue 126 LYS Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain M residue 35 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 197 optimal weight: 6.9990 chunk 215 optimal weight: 0.9990 chunk 20 optimal weight: 0.9980 chunk 132 optimal weight: 0.0870 chunk 261 optimal weight: 0.8980 chunk 248 optimal weight: 0.7980 chunk 207 optimal weight: 5.9990 chunk 155 optimal weight: 2.9990 chunk 244 optimal weight: 2.9990 chunk 183 optimal weight: 0.9990 chunk 298 optimal weight: 1.9990 overall best weight: 0.7560 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 536 ASN A 804 GLN A 935 GLN B 125 ASN B 394 ASN B 804 GLN B 935 GLN B1010 GLN B1088 HIS B1119 ASN C 125 ASN C 804 GLN ** C 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 935 GLN C1010 GLN C1088 HIS ** C1119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 32 HIS K 138 ASN L 158 ASN M 81 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4611 r_free = 0.4611 target = 0.174576 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4065 r_free = 0.4065 target = 0.119576 restraints weight = 122455.800| |-----------------------------------------------------------------------------| r_work (start): 0.3856 rms_B_bonded: 3.83 r_work: 0.3536 rms_B_bonded: 3.61 restraints_weight: 0.5000 r_work (final): 0.3536 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7672 moved from start: 0.2151 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 31048 Z= 0.140 Angle : 0.655 24.935 42370 Z= 0.339 Chirality : 0.046 0.778 5018 Planarity : 0.004 0.049 5315 Dihedral : 9.051 82.116 5485 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 8.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.87 % Favored : 98.13 % Rotamer: Outliers : 1.43 % Allowed : 6.47 % Favored : 92.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.30 (0.13), residues: 3692 helix: 0.95 (0.19), residues: 701 sheet: 0.25 (0.15), residues: 1069 loop : -0.01 (0.14), residues: 1922 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 214 TYR 0.020 0.001 TYR A1067 PHE 0.021 0.001 PHE K 83 TRP 0.023 0.001 TRP C 64 HIS 0.005 0.001 HIS A1058 Details of bonding type rmsd covalent geometry : bond 0.00294 (30935) covalent geometry : angle 0.61300 (42075) SS BOND : bond 0.00658 ( 44) SS BOND : angle 2.09714 ( 88) hydrogen bonds : bond 0.05306 ( 1266) hydrogen bonds : angle 6.58257 ( 3651) link_ALPHA1-2 : bond 0.00280 ( 1) link_ALPHA1-2 : angle 1.76113 ( 3) link_ALPHA1-3 : bond 0.00702 ( 2) link_ALPHA1-3 : angle 2.23506 ( 6) link_ALPHA1-6 : bond 0.00750 ( 3) link_ALPHA1-6 : angle 1.80692 ( 9) link_BETA1-3 : bond 0.00678 ( 2) link_BETA1-3 : angle 3.47570 ( 6) link_BETA1-4 : bond 0.00625 ( 16) link_BETA1-4 : angle 2.23708 ( 48) link_BETA1-6 : bond 0.00073 ( 1) link_BETA1-6 : angle 2.65022 ( 3) link_NAG-ASN : bond 0.00544 ( 44) link_NAG-ASN : angle 3.46595 ( 132) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 285 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 238 time to evaluate : 1.311 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: A 195 LYS cc_start: 0.7344 (pttt) cc_final: 0.7029 (ttpt) REVERT: A 205 SER cc_start: 0.8547 (p) cc_final: 0.8015 (t) REVERT: A 274 THR cc_start: 0.7884 (m) cc_final: 0.7479 (p) REVERT: A 417 LYS cc_start: 0.8740 (OUTLIER) cc_final: 0.8351 (tttt) REVERT: A 574 ASP cc_start: 0.5278 (t0) cc_final: 0.5017 (t0) REVERT: A 577 ARG cc_start: 0.6925 (ttp-170) cc_final: 0.6521 (ttm170) REVERT: A 957 GLN cc_start: 0.8796 (tp40) cc_final: 0.8555 (tp-100) REVERT: B 55 PHE cc_start: 0.5958 (m-80) cc_final: 0.5729 (m-80) REVERT: B 65 PHE cc_start: 0.6877 (m-80) cc_final: 0.6452 (m-10) REVERT: B 104 TRP cc_start: 0.4516 (m-90) cc_final: 0.4312 (m-90) REVERT: B 358 ILE cc_start: 0.6697 (mt) cc_final: 0.6411 (mp) REVERT: B 571 ASP cc_start: 0.8011 (t0) cc_final: 0.7540 (t0) REVERT: C 417 LYS cc_start: 0.8819 (OUTLIER) cc_final: 0.8587 (tttp) REVERT: C 424 LYS cc_start: 0.7480 (tptt) cc_final: 0.6756 (ttpt) REVERT: H 206 TYR cc_start: 0.6664 (m-80) cc_final: 0.6457 (m-10) REVERT: K 143 GLU cc_start: 0.8018 (mp0) cc_final: 0.7442 (tp30) REVERT: L 4 MET cc_start: 0.5278 (mtm) cc_final: 0.4903 (mpp) REVERT: L 106 ILE cc_start: 0.7368 (mp) cc_final: 0.6747 (tp) REVERT: M 3 GLN cc_start: 0.8145 (mt0) cc_final: 0.7409 (mp-120) REVERT: M 207 ILE cc_start: 0.8718 (mt) cc_final: 0.8499 (pt) outliers start: 47 outliers final: 28 residues processed: 276 average time/residue: 0.3522 time to fit residues: 149.1919 Evaluate side-chains 215 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 185 time to evaluate : 1.178 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 394 ASN Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 772 VAL Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain B residue 291 CYS Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 606 ASN Chi-restraints excluded: chain B residue 620 VAL Chi-restraints excluded: chain B residue 1123 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 549 THR Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 964 LYS Chi-restraints excluded: chain C residue 988 GLU Chi-restraints excluded: chain C residue 1114 ILE Chi-restraints excluded: chain H residue 192 THR Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 126 LYS Chi-restraints excluded: chain K residue 210 ASN Chi-restraints excluded: chain L residue 143 GLU Chi-restraints excluded: chain M residue 35 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 318 optimal weight: 20.0000 chunk 216 optimal weight: 6.9990 chunk 238 optimal weight: 8.9990 chunk 123 optimal weight: 20.0000 chunk 60 optimal weight: 0.6980 chunk 204 optimal weight: 30.0000 chunk 95 optimal weight: 1.9990 chunk 45 optimal weight: 7.9990 chunk 185 optimal weight: 2.9990 chunk 182 optimal weight: 3.9990 chunk 41 optimal weight: 5.9990 overall best weight: 3.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 644 GLN A 925 ASN ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 957 GLN ** C 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 38 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4534 r_free = 0.4534 target = 0.168189 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3999 r_free = 0.3999 target = 0.112371 restraints weight = 120649.318| |-----------------------------------------------------------------------------| r_work (start): 0.3711 rms_B_bonded: 3.62 r_work: 0.3381 rms_B_bonded: 3.31 restraints_weight: 0.5000 r_work (final): 0.3381 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7908 moved from start: 0.3120 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.091 31048 Z= 0.261 Angle : 0.663 21.547 42370 Z= 0.341 Chirality : 0.047 0.692 5018 Planarity : 0.004 0.051 5315 Dihedral : 7.063 72.619 5479 Min Nonbonded Distance : 2.229 Molprobity Statistics. All-atom Clashscore : 13.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.28 % Favored : 96.72 % Rotamer: Outliers : 1.76 % Allowed : 7.33 % Favored : 90.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.04 (0.13), residues: 3692 helix: 0.84 (0.19), residues: 701 sheet: -0.10 (0.15), residues: 1069 loop : -0.19 (0.14), residues: 1922 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B1014 TYR 0.024 0.002 TYR A1067 PHE 0.024 0.002 PHE B1103 TRP 0.020 0.002 TRP C 64 HIS 0.006 0.001 HIS C1064 Details of bonding type rmsd covalent geometry : bond 0.00596 (30935) covalent geometry : angle 0.63003 (42075) SS BOND : bond 0.00958 ( 44) SS BOND : angle 1.98137 ( 88) hydrogen bonds : bond 0.04699 ( 1266) hydrogen bonds : angle 6.22448 ( 3651) link_ALPHA1-2 : bond 0.00557 ( 1) link_ALPHA1-2 : angle 2.89769 ( 3) link_ALPHA1-3 : bond 0.00945 ( 2) link_ALPHA1-3 : angle 2.35548 ( 6) link_ALPHA1-6 : bond 0.00557 ( 3) link_ALPHA1-6 : angle 2.86253 ( 9) link_BETA1-3 : bond 0.00359 ( 2) link_BETA1-3 : angle 2.78784 ( 6) link_BETA1-4 : bond 0.00479 ( 16) link_BETA1-4 : angle 1.72194 ( 48) link_BETA1-6 : bond 0.00220 ( 1) link_BETA1-6 : angle 2.07277 ( 3) link_NAG-ASN : bond 0.00622 ( 44) link_NAG-ASN : angle 3.05789 ( 132) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 251 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 193 time to evaluate : 1.338 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: A 205 SER cc_start: 0.8668 (p) cc_final: 0.8139 (t) REVERT: A 274 THR cc_start: 0.7939 (m) cc_final: 0.7551 (p) REVERT: A 417 LYS cc_start: 0.8736 (OUTLIER) cc_final: 0.8353 (tttt) REVERT: A 577 ARG cc_start: 0.7126 (ttp-170) cc_final: 0.6641 (ttm170) REVERT: A 957 GLN cc_start: 0.8803 (tp40) cc_final: 0.8494 (tp-100) REVERT: B 65 PHE cc_start: 0.7073 (m-80) cc_final: 0.6529 (m-10) REVERT: B 342 PHE cc_start: 0.8204 (m-80) cc_final: 0.7636 (m-80) REVERT: B 515 PHE cc_start: 0.6935 (m-80) cc_final: 0.6655 (m-80) REVERT: B 571 ASP cc_start: 0.8223 (t0) cc_final: 0.7820 (t0) REVERT: B 985 ASP cc_start: 0.7887 (p0) cc_final: 0.6969 (p0) REVERT: B 988 GLU cc_start: 0.8300 (OUTLIER) cc_final: 0.8032 (mp0) REVERT: C 384 PRO cc_start: 0.8711 (Cg_endo) cc_final: 0.8385 (Cg_exo) REVERT: C 392 PHE cc_start: 0.7783 (OUTLIER) cc_final: 0.7094 (m-80) REVERT: C 424 LYS cc_start: 0.7616 (tptt) cc_final: 0.6848 (ttpt) REVERT: K 33 LEU cc_start: 0.8530 (OUTLIER) cc_final: 0.8162 (mp) REVERT: K 143 GLU cc_start: 0.8116 (mp0) cc_final: 0.7507 (tp30) REVERT: L 106 ILE cc_start: 0.7370 (mp) cc_final: 0.7120 (tt) REVERT: M 3 GLN cc_start: 0.8201 (mt0) cc_final: 0.7627 (mp-120) REVERT: M 148 PHE cc_start: 0.8931 (t80) cc_final: 0.8620 (t80) REVERT: M 207 ILE cc_start: 0.8715 (mt) cc_final: 0.8499 (pt) outliers start: 58 outliers final: 42 residues processed: 236 average time/residue: 0.3516 time to fit residues: 128.5630 Evaluate side-chains 212 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 166 time to evaluate : 1.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain A residue 394 ASN Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 606 ASN Chi-restraints excluded: chain B residue 620 VAL Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 961 THR Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 988 GLU Chi-restraints excluded: chain B residue 1123 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 549 THR Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 988 GLU Chi-restraints excluded: chain C residue 1114 ILE Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain H residue 192 THR Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 210 ASN Chi-restraints excluded: chain L residue 75 ILE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain M residue 35 ASN Chi-restraints excluded: chain M residue 73 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 227 optimal weight: 1.9990 chunk 178 optimal weight: 3.9990 chunk 68 optimal weight: 1.9990 chunk 12 optimal weight: 5.9990 chunk 46 optimal weight: 9.9990 chunk 273 optimal weight: 0.6980 chunk 81 optimal weight: 0.4980 chunk 93 optimal weight: 0.7980 chunk 50 optimal weight: 4.9990 chunk 179 optimal weight: 1.9990 chunk 202 optimal weight: 40.0000 overall best weight: 1.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 804 GLN B 66 HIS C 519 HIS ** C 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1002 GLN C1119 ASN L 158 ASN M 179 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4548 r_free = 0.4548 target = 0.169544 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3988 r_free = 0.3988 target = 0.113143 restraints weight = 120330.976| |-----------------------------------------------------------------------------| r_work (start): 0.3751 rms_B_bonded: 3.98 r_work: 0.3376 rms_B_bonded: 3.70 restraints_weight: 0.5000 r_work (final): 0.3376 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7844 moved from start: 0.3427 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 31048 Z= 0.127 Angle : 0.539 18.474 42370 Z= 0.277 Chirality : 0.044 0.590 5018 Planarity : 0.003 0.045 5315 Dihedral : 5.986 57.058 5471 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 12.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.71 % Favored : 97.29 % Rotamer: Outliers : 1.61 % Allowed : 8.27 % Favored : 90.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.16 (0.14), residues: 3692 helix: 1.34 (0.20), residues: 701 sheet: -0.05 (0.15), residues: 1034 loop : -0.17 (0.14), residues: 1957 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 357 TYR 0.018 0.001 TYR C1067 PHE 0.018 0.001 PHE A 306 TRP 0.022 0.001 TRP C 104 HIS 0.004 0.001 HIS K 87 Details of bonding type rmsd covalent geometry : bond 0.00277 (30935) covalent geometry : angle 0.50959 (42075) SS BOND : bond 0.00419 ( 44) SS BOND : angle 1.78346 ( 88) hydrogen bonds : bond 0.03828 ( 1266) hydrogen bonds : angle 5.77226 ( 3651) link_ALPHA1-2 : bond 0.00077 ( 1) link_ALPHA1-2 : angle 1.81114 ( 3) link_ALPHA1-3 : bond 0.01307 ( 2) link_ALPHA1-3 : angle 2.47792 ( 6) link_ALPHA1-6 : bond 0.00768 ( 3) link_ALPHA1-6 : angle 1.69647 ( 9) link_BETA1-3 : bond 0.00428 ( 2) link_BETA1-3 : angle 2.37372 ( 6) link_BETA1-4 : bond 0.00322 ( 16) link_BETA1-4 : angle 1.38992 ( 48) link_BETA1-6 : bond 0.00557 ( 1) link_BETA1-6 : angle 1.82797 ( 3) link_NAG-ASN : bond 0.00402 ( 44) link_NAG-ASN : angle 2.57187 ( 132) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 179 time to evaluate : 1.347 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: A 205 SER cc_start: 0.8618 (p) cc_final: 0.8098 (t) REVERT: A 274 THR cc_start: 0.7856 (m) cc_final: 0.7478 (p) REVERT: A 577 ARG cc_start: 0.7141 (ttp-170) cc_final: 0.6549 (ttm170) REVERT: A 957 GLN cc_start: 0.8876 (tp40) cc_final: 0.8648 (tp-100) REVERT: B 342 PHE cc_start: 0.8149 (m-80) cc_final: 0.7575 (m-80) REVERT: B 515 PHE cc_start: 0.6903 (m-80) cc_final: 0.6606 (m-80) REVERT: B 562 PHE cc_start: 0.5730 (p90) cc_final: 0.4458 (p90) REVERT: B 985 ASP cc_start: 0.7646 (p0) cc_final: 0.6779 (p0) REVERT: B 988 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7864 (mp0) REVERT: C 204 TYR cc_start: 0.6136 (m-80) cc_final: 0.5627 (m-80) REVERT: C 269 TYR cc_start: 0.7249 (m-10) cc_final: 0.6940 (m-10) REVERT: C 384 PRO cc_start: 0.8653 (Cg_endo) cc_final: 0.8330 (Cg_exo) REVERT: C 424 LYS cc_start: 0.7730 (tptt) cc_final: 0.6947 (ttpt) REVERT: K 4 MET cc_start: 0.7404 (mmt) cc_final: 0.7073 (mmm) REVERT: K 33 LEU cc_start: 0.8481 (OUTLIER) cc_final: 0.8157 (mp) REVERT: K 49 TYR cc_start: 0.8151 (p90) cc_final: 0.7840 (p90) REVERT: K 143 GLU cc_start: 0.8036 (mp0) cc_final: 0.7532 (tp30) REVERT: L 106 ILE cc_start: 0.7353 (mp) cc_final: 0.7110 (tt) REVERT: M 3 GLN cc_start: 0.8359 (mt0) cc_final: 0.7779 (mp-120) REVERT: M 207 ILE cc_start: 0.8671 (mt) cc_final: 0.8467 (pt) outliers start: 53 outliers final: 38 residues processed: 217 average time/residue: 0.3525 time to fit residues: 118.8850 Evaluate side-chains 204 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 164 time to evaluate : 1.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 394 ASN Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 513 LEU Chi-restraints excluded: chain B residue 606 ASN Chi-restraints excluded: chain B residue 620 VAL Chi-restraints excluded: chain B residue 702 GLU Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 988 GLU Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 708 SER Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 988 GLU Chi-restraints excluded: chain C residue 1114 ILE Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain H residue 92 CYS Chi-restraints excluded: chain H residue 192 THR Chi-restraints excluded: chain H residue 213 LYS Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 185 ASP Chi-restraints excluded: chain K residue 210 ASN Chi-restraints excluded: chain L residue 75 ILE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain M residue 35 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 340 optimal weight: 20.0000 chunk 294 optimal weight: 8.9990 chunk 199 optimal weight: 3.9990 chunk 361 optimal weight: 4.9990 chunk 293 optimal weight: 5.9990 chunk 311 optimal weight: 30.0000 chunk 94 optimal weight: 1.9990 chunk 26 optimal weight: 9.9990 chunk 283 optimal weight: 4.9990 chunk 73 optimal weight: 1.9990 chunk 332 optimal weight: 8.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 66 HIS C 501 ASN ** C 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 926 GLN H 81 GLN L 158 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4512 r_free = 0.4512 target = 0.165936 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3981 r_free = 0.3981 target = 0.111600 restraints weight = 120379.239| |-----------------------------------------------------------------------------| r_work (start): 0.3696 rms_B_bonded: 4.00 r_work: 0.3300 rms_B_bonded: 3.61 restraints_weight: 0.5000 r_work (final): 0.3300 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7976 moved from start: 0.3876 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.097 31048 Z= 0.291 Angle : 0.630 18.413 42370 Z= 0.322 Chirality : 0.047 0.610 5018 Planarity : 0.004 0.045 5315 Dihedral : 6.075 54.542 5470 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 15.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.55 % Favored : 95.45 % Rotamer: Outliers : 2.13 % Allowed : 8.24 % Favored : 89.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.18 (0.14), residues: 3692 helix: 0.93 (0.20), residues: 704 sheet: -0.16 (0.16), residues: 1024 loop : -0.41 (0.14), residues: 1964 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B1014 TYR 0.024 0.002 TYR A1067 PHE 0.020 0.002 PHE A1121 TRP 0.016 0.002 TRP C 104 HIS 0.007 0.001 HIS C1058 Details of bonding type rmsd covalent geometry : bond 0.00670 (30935) covalent geometry : angle 0.60185 (42075) SS BOND : bond 0.00629 ( 44) SS BOND : angle 1.83427 ( 88) hydrogen bonds : bond 0.04240 ( 1266) hydrogen bonds : angle 5.96045 ( 3651) link_ALPHA1-2 : bond 0.00767 ( 1) link_ALPHA1-2 : angle 3.08428 ( 3) link_ALPHA1-3 : bond 0.00941 ( 2) link_ALPHA1-3 : angle 2.62636 ( 6) link_ALPHA1-6 : bond 0.00486 ( 3) link_ALPHA1-6 : angle 2.88530 ( 9) link_BETA1-3 : bond 0.00389 ( 2) link_BETA1-3 : angle 2.56740 ( 6) link_BETA1-4 : bond 0.00384 ( 16) link_BETA1-4 : angle 1.43979 ( 48) link_BETA1-6 : bond 0.00520 ( 1) link_BETA1-6 : angle 1.92098 ( 3) link_NAG-ASN : bond 0.00459 ( 44) link_NAG-ASN : angle 2.75341 ( 132) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 170 time to evaluate : 1.375 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: A 577 ARG cc_start: 0.7301 (ttp-170) cc_final: 0.6638 (ttm170) REVERT: A 957 GLN cc_start: 0.8846 (tp40) cc_final: 0.8617 (tp-100) REVERT: B 106 PHE cc_start: 0.7169 (m-80) cc_final: 0.6781 (m-80) REVERT: B 342 PHE cc_start: 0.8169 (m-80) cc_final: 0.7594 (m-80) REVERT: B 515 PHE cc_start: 0.7410 (m-80) cc_final: 0.7179 (m-80) REVERT: B 560 LEU cc_start: 0.7461 (OUTLIER) cc_final: 0.7101 (tp) REVERT: B 562 PHE cc_start: 0.5896 (p90) cc_final: 0.5046 (p90) REVERT: C 204 TYR cc_start: 0.6330 (m-80) cc_final: 0.5743 (m-80) REVERT: C 289 VAL cc_start: 0.6600 (t) cc_final: 0.6289 (m) REVERT: C 384 PRO cc_start: 0.8708 (Cg_endo) cc_final: 0.8382 (Cg_exo) REVERT: C 424 LYS cc_start: 0.7902 (tptt) cc_final: 0.7225 (ttmt) REVERT: C 988 GLU cc_start: 0.8566 (OUTLIER) cc_final: 0.8312 (mp0) REVERT: K 33 LEU cc_start: 0.8424 (OUTLIER) cc_final: 0.8072 (mp) REVERT: K 49 TYR cc_start: 0.8163 (p90) cc_final: 0.7820 (p90) REVERT: K 143 GLU cc_start: 0.8084 (mp0) cc_final: 0.7658 (tp30) REVERT: M 3 GLN cc_start: 0.8400 (mt0) cc_final: 0.8073 (mt0) REVERT: M 207 ILE cc_start: 0.8677 (mt) cc_final: 0.8472 (pt) outliers start: 70 outliers final: 51 residues processed: 228 average time/residue: 0.3252 time to fit residues: 117.4056 Evaluate side-chains 216 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 162 time to evaluate : 1.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1081 ILE Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 513 LEU Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 620 VAL Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 779 GLN Chi-restraints excluded: chain B residue 961 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 364 ASP Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 418 ILE Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 549 THR Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 915 VAL Chi-restraints excluded: chain C residue 988 GLU Chi-restraints excluded: chain C residue 1114 ILE Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain H residue 91 TYR Chi-restraints excluded: chain H residue 92 CYS Chi-restraints excluded: chain H residue 192 THR Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 210 ASN Chi-restraints excluded: chain L residue 75 ILE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain M residue 35 ASN Chi-restraints excluded: chain M residue 73 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 13 optimal weight: 6.9990 chunk 156 optimal weight: 0.7980 chunk 367 optimal weight: 30.0000 chunk 365 optimal weight: 4.9990 chunk 86 optimal weight: 0.9980 chunk 227 optimal weight: 0.8980 chunk 22 optimal weight: 4.9990 chunk 66 optimal weight: 2.9990 chunk 279 optimal weight: 0.5980 chunk 347 optimal weight: 30.0000 chunk 317 optimal weight: 7.9990 overall best weight: 1.2582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 644 GLN B 580 GLN C 66 HIS ** C 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 926 GLN C1002 GLN L 158 ASN M 35 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4533 r_free = 0.4533 target = 0.168154 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3951 r_free = 0.3951 target = 0.110058 restraints weight = 119934.342| |-----------------------------------------------------------------------------| r_work (start): 0.3742 rms_B_bonded: 4.20 r_work: 0.3381 rms_B_bonded: 3.76 restraints_weight: 0.5000 r_work (final): 0.3381 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7908 moved from start: 0.4039 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 31048 Z= 0.127 Angle : 0.516 16.609 42370 Z= 0.264 Chirality : 0.044 0.524 5018 Planarity : 0.003 0.044 5315 Dihedral : 5.483 53.722 5470 Min Nonbonded Distance : 2.346 Molprobity Statistics. All-atom Clashscore : 14.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 1.52 % Allowed : 9.03 % Favored : 89.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.05 (0.14), residues: 3692 helix: 1.36 (0.20), residues: 704 sheet: -0.13 (0.16), residues: 1036 loop : -0.29 (0.14), residues: 1952 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 357 TYR 0.018 0.001 TYR C1067 PHE 0.013 0.001 PHE C 55 TRP 0.018 0.001 TRP C 104 HIS 0.002 0.001 HIS H 212 Details of bonding type rmsd covalent geometry : bond 0.00282 (30935) covalent geometry : angle 0.48964 (42075) SS BOND : bond 0.00353 ( 44) SS BOND : angle 1.66828 ( 88) hydrogen bonds : bond 0.03595 ( 1266) hydrogen bonds : angle 5.61849 ( 3651) link_ALPHA1-2 : bond 0.00120 ( 1) link_ALPHA1-2 : angle 1.86862 ( 3) link_ALPHA1-3 : bond 0.00838 ( 2) link_ALPHA1-3 : angle 2.20129 ( 6) link_ALPHA1-6 : bond 0.00500 ( 3) link_ALPHA1-6 : angle 1.78412 ( 9) link_BETA1-3 : bond 0.00522 ( 2) link_BETA1-3 : angle 2.44508 ( 6) link_BETA1-4 : bond 0.00300 ( 16) link_BETA1-4 : angle 1.30575 ( 48) link_BETA1-6 : bond 0.00377 ( 1) link_BETA1-6 : angle 1.78886 ( 3) link_NAG-ASN : bond 0.00356 ( 44) link_NAG-ASN : angle 2.37062 ( 132) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 227 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 177 time to evaluate : 1.253 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: A 205 SER cc_start: 0.8618 (p) cc_final: 0.8108 (t) REVERT: A 577 ARG cc_start: 0.7169 (ttp-170) cc_final: 0.6581 (ttm170) REVERT: A 957 GLN cc_start: 0.8880 (tp40) cc_final: 0.8622 (tp-100) REVERT: B 342 PHE cc_start: 0.8128 (m-80) cc_final: 0.7556 (m-80) REVERT: B 560 LEU cc_start: 0.7342 (mp) cc_final: 0.6993 (tp) REVERT: B 562 PHE cc_start: 0.5656 (p90) cc_final: 0.4862 (p90) REVERT: C 104 TRP cc_start: 0.6036 (m-90) cc_final: 0.5611 (m-90) REVERT: C 204 TYR cc_start: 0.6257 (m-80) cc_final: 0.5706 (m-80) REVERT: C 384 PRO cc_start: 0.8660 (Cg_endo) cc_final: 0.8344 (Cg_exo) REVERT: C 424 LYS cc_start: 0.7800 (tptt) cc_final: 0.7096 (ttmt) REVERT: H 99 ARG cc_start: 0.7775 (tpp-160) cc_final: 0.7559 (tpp-160) REVERT: K 33 LEU cc_start: 0.8426 (OUTLIER) cc_final: 0.8106 (mp) REVERT: K 49 TYR cc_start: 0.8160 (p90) cc_final: 0.7817 (p90) REVERT: K 143 GLU cc_start: 0.8016 (mp0) cc_final: 0.7593 (tp30) REVERT: M 3 GLN cc_start: 0.8413 (mt0) cc_final: 0.8071 (mt0) outliers start: 50 outliers final: 39 residues processed: 216 average time/residue: 0.3397 time to fit residues: 114.6789 Evaluate side-chains 209 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 169 time to evaluate : 1.337 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 779 GLN Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1114 ILE Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain H residue 91 TYR Chi-restraints excluded: chain H residue 92 CYS Chi-restraints excluded: chain H residue 192 THR Chi-restraints excluded: chain H residue 213 LYS Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 185 ASP Chi-restraints excluded: chain K residue 210 ASN Chi-restraints excluded: chain L residue 75 ILE Chi-restraints excluded: chain L residue 85 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 147 optimal weight: 2.9990 chunk 123 optimal weight: 20.0000 chunk 296 optimal weight: 0.9990 chunk 126 optimal weight: 8.9990 chunk 24 optimal weight: 0.5980 chunk 165 optimal weight: 0.5980 chunk 303 optimal weight: 7.9990 chunk 322 optimal weight: 8.9990 chunk 304 optimal weight: 5.9990 chunk 336 optimal weight: 20.0000 chunk 107 optimal weight: 0.0060 overall best weight: 1.0400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN C 66 HIS ** C 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 158 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4539 r_free = 0.4539 target = 0.163460 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3762 r_free = 0.3762 target = 0.101865 restraints weight = 113946.261| |-----------------------------------------------------------------------------| r_work (start): 0.3616 rms_B_bonded: 3.93 r_work: 0.3411 rms_B_bonded: 3.25 restraints_weight: 0.5000 r_work (final): 0.3411 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7830 moved from start: 0.4210 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 31048 Z= 0.117 Angle : 0.499 15.411 42370 Z= 0.254 Chirality : 0.043 0.509 5018 Planarity : 0.003 0.045 5315 Dihedral : 5.130 53.760 5468 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 15.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.74 % Favored : 96.26 % Rotamer: Outliers : 1.37 % Allowed : 9.36 % Favored : 89.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.10 (0.14), residues: 3692 helix: 1.50 (0.20), residues: 722 sheet: -0.15 (0.15), residues: 1066 loop : -0.27 (0.14), residues: 1904 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 357 TYR 0.021 0.001 TYR K 36 PHE 0.013 0.001 PHE C 55 TRP 0.015 0.001 TRP C 104 HIS 0.002 0.001 HIS H 212 Details of bonding type rmsd covalent geometry : bond 0.00259 (30935) covalent geometry : angle 0.47295 (42075) SS BOND : bond 0.00360 ( 44) SS BOND : angle 1.72603 ( 88) hydrogen bonds : bond 0.03409 ( 1266) hydrogen bonds : angle 5.43339 ( 3651) link_ALPHA1-2 : bond 0.00154 ( 1) link_ALPHA1-2 : angle 2.04007 ( 3) link_ALPHA1-3 : bond 0.00826 ( 2) link_ALPHA1-3 : angle 2.08303 ( 6) link_ALPHA1-6 : bond 0.00376 ( 3) link_ALPHA1-6 : angle 1.79636 ( 9) link_BETA1-3 : bond 0.00500 ( 2) link_BETA1-3 : angle 2.16021 ( 6) link_BETA1-4 : bond 0.00274 ( 16) link_BETA1-4 : angle 1.34175 ( 48) link_BETA1-6 : bond 0.00385 ( 1) link_BETA1-6 : angle 1.53197 ( 3) link_NAG-ASN : bond 0.00330 ( 44) link_NAG-ASN : angle 2.25865 ( 132) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 165 time to evaluate : 1.294 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: A 205 SER cc_start: 0.8529 (p) cc_final: 0.8020 (t) REVERT: A 577 ARG cc_start: 0.7166 (ttp-170) cc_final: 0.6547 (ttm170) REVERT: A 957 GLN cc_start: 0.8850 (tp40) cc_final: 0.8570 (tp-100) REVERT: B 106 PHE cc_start: 0.6584 (m-80) cc_final: 0.6188 (m-80) REVERT: B 342 PHE cc_start: 0.8167 (m-80) cc_final: 0.7565 (m-80) REVERT: B 560 LEU cc_start: 0.7287 (mp) cc_final: 0.6955 (tp) REVERT: B 562 PHE cc_start: 0.5574 (p90) cc_final: 0.4790 (p90) REVERT: C 104 TRP cc_start: 0.5998 (m-90) cc_final: 0.5521 (m-90) REVERT: C 204 TYR cc_start: 0.6137 (m-80) cc_final: 0.5482 (m-80) REVERT: C 384 PRO cc_start: 0.8630 (Cg_endo) cc_final: 0.8347 (Cg_exo) REVERT: C 424 LYS cc_start: 0.7772 (tptt) cc_final: 0.7070 (ttmt) REVERT: C 790 LYS cc_start: 0.8532 (OUTLIER) cc_final: 0.8217 (ptmt) REVERT: C 934 ILE cc_start: 0.9062 (mm) cc_final: 0.8837 (mm) REVERT: K 49 TYR cc_start: 0.8096 (p90) cc_final: 0.7814 (p90) REVERT: K 165 GLU cc_start: 0.7837 (mm-30) cc_final: 0.7507 (pp20) outliers start: 45 outliers final: 41 residues processed: 199 average time/residue: 0.3202 time to fit residues: 99.7057 Evaluate side-chains 204 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 162 time to evaluate : 1.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 315 THR Chi-restraints excluded: chain B residue 351 TYR Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 513 LEU Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 702 GLU Chi-restraints excluded: chain B residue 779 GLN Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 1123 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 790 LYS Chi-restraints excluded: chain C residue 988 GLU Chi-restraints excluded: chain C residue 1114 ILE Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1133 VAL Chi-restraints excluded: chain H residue 91 TYR Chi-restraints excluded: chain H residue 92 CYS Chi-restraints excluded: chain H residue 192 THR Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 210 ASN Chi-restraints excluded: chain L residue 75 ILE Chi-restraints excluded: chain L residue 85 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 62 optimal weight: 1.9990 chunk 333 optimal weight: 6.9990 chunk 286 optimal weight: 2.9990 chunk 144 optimal weight: 7.9990 chunk 278 optimal weight: 3.9990 chunk 43 optimal weight: 10.0000 chunk 125 optimal weight: 20.0000 chunk 188 optimal weight: 0.4980 chunk 76 optimal weight: 7.9990 chunk 284 optimal weight: 4.9990 chunk 87 optimal weight: 0.6980 overall best weight: 2.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1106 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 66 HIS C 388 ASN ** C 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 926 GLN L 158 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4519 r_free = 0.4519 target = 0.159195 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3722 r_free = 0.3722 target = 0.098211 restraints weight = 114160.780| |-----------------------------------------------------------------------------| r_work (start): 0.3566 rms_B_bonded: 3.52 r_work: 0.3396 rms_B_bonded: 3.08 restraints_weight: 0.5000 r_work: 0.3256 rms_B_bonded: 4.85 restraints_weight: 0.2500 r_work (final): 0.3256 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8038 moved from start: 0.4424 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 31048 Z= 0.182 Angle : 0.532 14.981 42370 Z= 0.272 Chirality : 0.044 0.507 5018 Planarity : 0.003 0.044 5315 Dihedral : 5.228 54.667 5468 Min Nonbonded Distance : 2.383 Molprobity Statistics. All-atom Clashscore : 16.20 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.25 % Favored : 95.72 % Rotamer: Outliers : 1.61 % Allowed : 9.33 % Favored : 89.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.06 (0.14), residues: 3692 helix: 1.34 (0.20), residues: 723 sheet: -0.26 (0.15), residues: 1061 loop : -0.37 (0.14), residues: 1908 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B1014 TYR 0.019 0.001 TYR A1067 PHE 0.015 0.001 PHE B1121 TRP 0.010 0.001 TRP C 64 HIS 0.004 0.001 HIS B1064 Details of bonding type rmsd covalent geometry : bond 0.00415 (30935) covalent geometry : angle 0.50969 (42075) SS BOND : bond 0.00421 ( 44) SS BOND : angle 1.41936 ( 88) hydrogen bonds : bond 0.03638 ( 1266) hydrogen bonds : angle 5.51887 ( 3651) link_ALPHA1-2 : bond 0.00433 ( 1) link_ALPHA1-2 : angle 2.39661 ( 3) link_ALPHA1-3 : bond 0.00835 ( 2) link_ALPHA1-3 : angle 2.21390 ( 6) link_ALPHA1-6 : bond 0.00193 ( 3) link_ALPHA1-6 : angle 2.16528 ( 9) link_BETA1-3 : bond 0.00451 ( 2) link_BETA1-3 : angle 2.22805 ( 6) link_BETA1-4 : bond 0.00293 ( 16) link_BETA1-4 : angle 1.31663 ( 48) link_BETA1-6 : bond 0.00384 ( 1) link_BETA1-6 : angle 1.51832 ( 3) link_NAG-ASN : bond 0.00353 ( 44) link_NAG-ASN : angle 2.29353 ( 132) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 169 time to evaluate : 0.980 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: A 205 SER cc_start: 0.8606 (p) cc_final: 0.8078 (t) REVERT: A 417 LYS cc_start: 0.8773 (OUTLIER) cc_final: 0.8390 (tttt) REVERT: A 577 ARG cc_start: 0.7281 (ttp-170) cc_final: 0.6646 (ttm170) REVERT: A 957 GLN cc_start: 0.8965 (tp40) cc_final: 0.8703 (tp-100) REVERT: B 106 PHE cc_start: 0.6601 (m-80) cc_final: 0.6294 (m-80) REVERT: B 342 PHE cc_start: 0.8223 (m-80) cc_final: 0.7671 (m-80) REVERT: B 560 LEU cc_start: 0.7370 (mp) cc_final: 0.7033 (tp) REVERT: B 562 PHE cc_start: 0.5668 (p90) cc_final: 0.4822 (p90) REVERT: C 204 TYR cc_start: 0.6476 (m-80) cc_final: 0.5790 (m-80) REVERT: C 289 VAL cc_start: 0.6938 (t) cc_final: 0.6661 (m) REVERT: C 384 PRO cc_start: 0.8652 (Cg_endo) cc_final: 0.8365 (Cg_exo) REVERT: C 424 LYS cc_start: 0.7995 (tptt) cc_final: 0.7259 (ttmt) REVERT: C 790 LYS cc_start: 0.8622 (OUTLIER) cc_final: 0.8370 (ptmt) REVERT: K 49 TYR cc_start: 0.8158 (p90) cc_final: 0.7868 (p90) REVERT: K 165 GLU cc_start: 0.7883 (mm-30) cc_final: 0.7544 (pp20) REVERT: M 3 GLN cc_start: 0.8500 (mt0) cc_final: 0.8145 (mt0) outliers start: 53 outliers final: 45 residues processed: 211 average time/residue: 0.2881 time to fit residues: 94.4681 Evaluate side-chains 212 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 165 time to evaluate : 0.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1134 ASN Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 315 THR Chi-restraints excluded: chain B residue 351 TYR Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 513 LEU Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 915 VAL Chi-restraints excluded: chain B residue 1123 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 391 CYS Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 549 THR Chi-restraints excluded: chain C residue 790 LYS Chi-restraints excluded: chain C residue 915 VAL Chi-restraints excluded: chain C residue 988 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1114 ILE Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1133 VAL Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain H residue 91 TYR Chi-restraints excluded: chain H residue 92 CYS Chi-restraints excluded: chain H residue 192 THR Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 210 ASN Chi-restraints excluded: chain L residue 75 ILE Chi-restraints excluded: chain L residue 85 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 159 optimal weight: 2.9990 chunk 22 optimal weight: 4.9990 chunk 284 optimal weight: 0.9980 chunk 223 optimal weight: 7.9990 chunk 354 optimal weight: 6.9990 chunk 2 optimal weight: 0.7980 chunk 325 optimal weight: 20.0000 chunk 244 optimal weight: 0.9980 chunk 7 optimal weight: 9.9990 chunk 326 optimal weight: 9.9990 chunk 266 optimal weight: 1.9990 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN C 66 HIS ** C 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 926 GLN H 3 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4521 r_free = 0.4521 target = 0.162624 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3692 r_free = 0.3692 target = 0.098422 restraints weight = 113837.928| |-----------------------------------------------------------------------------| r_work (start): 0.3570 rms_B_bonded: 3.58 r_work: 0.3396 rms_B_bonded: 3.21 restraints_weight: 0.5000 r_work (final): 0.3396 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7892 moved from start: 0.4577 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 31048 Z= 0.144 Angle : 0.499 14.087 42370 Z= 0.255 Chirality : 0.043 0.480 5018 Planarity : 0.003 0.044 5315 Dihedral : 5.029 53.720 5468 Min Nonbonded Distance : 2.380 Molprobity Statistics. All-atom Clashscore : 16.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.33 % Favored : 95.67 % Rotamer: Outliers : 1.37 % Allowed : 9.79 % Favored : 88.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.00 (0.14), residues: 3692 helix: 1.52 (0.20), residues: 722 sheet: -0.33 (0.15), residues: 1067 loop : -0.31 (0.14), residues: 1903 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 357 TYR 0.017 0.001 TYR C1067 PHE 0.012 0.001 PHE B1121 TRP 0.011 0.001 TRP C 64 HIS 0.003 0.001 HIS B1064 Details of bonding type rmsd covalent geometry : bond 0.00326 (30935) covalent geometry : angle 0.47804 (42075) SS BOND : bond 0.00294 ( 44) SS BOND : angle 1.38189 ( 88) hydrogen bonds : bond 0.03386 ( 1266) hydrogen bonds : angle 5.37693 ( 3651) link_ALPHA1-2 : bond 0.00138 ( 1) link_ALPHA1-2 : angle 2.08008 ( 3) link_ALPHA1-3 : bond 0.00864 ( 2) link_ALPHA1-3 : angle 2.05019 ( 6) link_ALPHA1-6 : bond 0.00347 ( 3) link_ALPHA1-6 : angle 1.82657 ( 9) link_BETA1-3 : bond 0.00480 ( 2) link_BETA1-3 : angle 2.09844 ( 6) link_BETA1-4 : bond 0.00273 ( 16) link_BETA1-4 : angle 1.30293 ( 48) link_BETA1-6 : bond 0.00356 ( 1) link_BETA1-6 : angle 1.53108 ( 3) link_NAG-ASN : bond 0.00315 ( 44) link_NAG-ASN : angle 2.13889 ( 132) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 223 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 178 time to evaluate : 1.212 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: A 205 SER cc_start: 0.8492 (p) cc_final: 0.7957 (t) REVERT: A 417 LYS cc_start: 0.8763 (OUTLIER) cc_final: 0.8384 (tttt) REVERT: A 577 ARG cc_start: 0.7205 (ttp-170) cc_final: 0.6605 (ttm170) REVERT: A 957 GLN cc_start: 0.8824 (tp40) cc_final: 0.8549 (tp-100) REVERT: B 106 PHE cc_start: 0.6636 (m-80) cc_final: 0.6279 (m-80) REVERT: B 560 LEU cc_start: 0.7277 (mp) cc_final: 0.6940 (tp) REVERT: B 562 PHE cc_start: 0.5442 (p90) cc_final: 0.4662 (p90) REVERT: C 104 TRP cc_start: 0.6166 (m-90) cc_final: 0.5437 (m-90) REVERT: C 204 TYR cc_start: 0.6183 (m-80) cc_final: 0.5502 (m-80) REVERT: C 289 VAL cc_start: 0.6738 (t) cc_final: 0.6495 (m) REVERT: C 384 PRO cc_start: 0.8625 (Cg_endo) cc_final: 0.8344 (Cg_exo) REVERT: C 424 LYS cc_start: 0.8121 (tptt) cc_final: 0.7285 (ttmt) REVERT: C 790 LYS cc_start: 0.8566 (OUTLIER) cc_final: 0.8320 (ptmt) REVERT: C 934 ILE cc_start: 0.9073 (mm) cc_final: 0.8855 (mm) REVERT: K 4 MET cc_start: 0.7119 (mmt) cc_final: 0.6878 (mmm) REVERT: K 33 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.8043 (mp) REVERT: K 49 TYR cc_start: 0.8051 (p90) cc_final: 0.7765 (p90) REVERT: K 165 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7577 (pp20) REVERT: M 3 GLN cc_start: 0.8452 (mt0) cc_final: 0.8009 (mt0) outliers start: 45 outliers final: 40 residues processed: 214 average time/residue: 0.3254 time to fit residues: 109.3867 Evaluate side-chains 211 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 168 time to evaluate : 1.177 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 315 THR Chi-restraints excluded: chain B residue 351 TYR Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 513 LEU Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 915 VAL Chi-restraints excluded: chain B residue 1123 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 391 CYS Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 418 ILE Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 790 LYS Chi-restraints excluded: chain C residue 988 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1114 ILE Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1133 VAL Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain H residue 91 TYR Chi-restraints excluded: chain H residue 192 THR Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 210 ASN Chi-restraints excluded: chain L residue 75 ILE Chi-restraints excluded: chain L residue 85 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 340 optimal weight: 30.0000 chunk 29 optimal weight: 1.9990 chunk 344 optimal weight: 20.0000 chunk 78 optimal weight: 1.9990 chunk 293 optimal weight: 7.9990 chunk 292 optimal weight: 3.9990 chunk 188 optimal weight: 0.7980 chunk 196 optimal weight: 3.9990 chunk 74 optimal weight: 0.3980 chunk 179 optimal weight: 3.9990 chunk 251 optimal weight: 0.7980 overall best weight: 1.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN ** C 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4528 r_free = 0.4528 target = 0.159977 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3780 r_free = 0.3780 target = 0.102340 restraints weight = 113914.555| |-----------------------------------------------------------------------------| r_work (start): 0.3643 rms_B_bonded: 4.09 r_work: 0.3391 rms_B_bonded: 3.39 restraints_weight: 0.5000 r_work (final): 0.3391 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7908 moved from start: 0.4701 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 31048 Z= 0.122 Angle : 0.482 13.364 42370 Z= 0.246 Chirality : 0.043 0.457 5018 Planarity : 0.003 0.042 5315 Dihedral : 4.857 54.603 5468 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 16.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.09 % Favored : 95.91 % Rotamer: Outliers : 1.43 % Allowed : 9.79 % Favored : 88.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.10 (0.14), residues: 3692 helix: 1.65 (0.20), residues: 722 sheet: -0.23 (0.16), residues: 1063 loop : -0.29 (0.14), residues: 1907 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 357 TYR 0.016 0.001 TYR C1067 PHE 0.015 0.001 PHE A 306 TRP 0.012 0.001 TRP C 104 HIS 0.003 0.001 HIS H 32 Details of bonding type rmsd covalent geometry : bond 0.00273 (30935) covalent geometry : angle 0.46230 (42075) SS BOND : bond 0.00275 ( 44) SS BOND : angle 1.18645 ( 88) hydrogen bonds : bond 0.03292 ( 1266) hydrogen bonds : angle 5.26844 ( 3651) link_ALPHA1-2 : bond 0.00167 ( 1) link_ALPHA1-2 : angle 1.99506 ( 3) link_ALPHA1-3 : bond 0.00742 ( 2) link_ALPHA1-3 : angle 1.93993 ( 6) link_ALPHA1-6 : bond 0.00318 ( 3) link_ALPHA1-6 : angle 1.74887 ( 9) link_BETA1-3 : bond 0.00487 ( 2) link_BETA1-3 : angle 1.98130 ( 6) link_BETA1-4 : bond 0.00270 ( 16) link_BETA1-4 : angle 1.32786 ( 48) link_BETA1-6 : bond 0.00374 ( 1) link_BETA1-6 : angle 1.47597 ( 3) link_NAG-ASN : bond 0.00301 ( 44) link_NAG-ASN : angle 2.05839 ( 132) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7384 Ramachandran restraints generated. 3692 Oldfield, 0 Emsley, 3692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 229 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 182 time to evaluate : 1.141 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: A 205 SER cc_start: 0.8491 (p) cc_final: 0.7968 (t) REVERT: A 417 LYS cc_start: 0.8747 (OUTLIER) cc_final: 0.8373 (tttt) REVERT: A 577 ARG cc_start: 0.7226 (ttp-170) cc_final: 0.6629 (ttm170) REVERT: A 740 MET cc_start: 0.8171 (tpt) cc_final: 0.7947 (tpp) REVERT: A 957 GLN cc_start: 0.8832 (tp40) cc_final: 0.8563 (tp-100) REVERT: B 106 PHE cc_start: 0.6613 (m-80) cc_final: 0.6273 (m-80) REVERT: B 289 VAL cc_start: 0.7402 (t) cc_final: 0.7154 (m) REVERT: B 342 PHE cc_start: 0.7998 (m-80) cc_final: 0.7738 (m-80) REVERT: B 560 LEU cc_start: 0.7188 (mp) cc_final: 0.6850 (tp) REVERT: B 562 PHE cc_start: 0.5398 (p90) cc_final: 0.4619 (p90) REVERT: C 104 TRP cc_start: 0.6183 (m-90) cc_final: 0.5415 (m-90) REVERT: C 204 TYR cc_start: 0.6217 (m-80) cc_final: 0.5521 (m-80) REVERT: C 289 VAL cc_start: 0.6849 (t) cc_final: 0.6636 (m) REVERT: C 384 PRO cc_start: 0.8636 (Cg_endo) cc_final: 0.8360 (Cg_exo) REVERT: C 424 LYS cc_start: 0.8149 (tptt) cc_final: 0.7423 (ttmt) REVERT: C 790 LYS cc_start: 0.8539 (OUTLIER) cc_final: 0.8339 (ptmt) REVERT: C 934 ILE cc_start: 0.9062 (mm) cc_final: 0.8853 (mm) REVERT: K 4 MET cc_start: 0.7123 (mmt) cc_final: 0.6856 (mmm) REVERT: K 33 LEU cc_start: 0.8431 (OUTLIER) cc_final: 0.8089 (mp) REVERT: K 49 TYR cc_start: 0.7969 (p90) cc_final: 0.7754 (p90) REVERT: M 3 GLN cc_start: 0.8464 (mt0) cc_final: 0.7959 (mt0) REVERT: M 89 ILE cc_start: 0.7562 (mt) cc_final: 0.7299 (tt) outliers start: 47 outliers final: 42 residues processed: 221 average time/residue: 0.2726 time to fit residues: 93.6732 Evaluate side-chains 222 residues out of total 3290 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 177 time to evaluate : 0.940 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 417 LYS Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 315 THR Chi-restraints excluded: chain B residue 351 TYR Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 915 VAL Chi-restraints excluded: chain B residue 1123 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 391 CYS Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 418 ILE Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 549 THR Chi-restraints excluded: chain C residue 790 LYS Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 915 VAL Chi-restraints excluded: chain C residue 988 GLU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1114 ILE Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1133 VAL Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain H residue 91 TYR Chi-restraints excluded: chain H residue 92 CYS Chi-restraints excluded: chain H residue 192 THR Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 210 ASN Chi-restraints excluded: chain L residue 75 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 179 optimal weight: 3.9990 chunk 322 optimal weight: 3.9990 chunk 144 optimal weight: 6.9990 chunk 54 optimal weight: 1.9990 chunk 363 optimal weight: 5.9990 chunk 187 optimal weight: 1.9990 chunk 370 optimal weight: 2.9990 chunk 78 optimal weight: 0.6980 chunk 264 optimal weight: 2.9990 chunk 72 optimal weight: 0.9990 chunk 172 optimal weight: 0.9990 overall best weight: 1.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 66 HIS ** C 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 926 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4521 r_free = 0.4521 target = 0.162788 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3689 r_free = 0.3689 target = 0.098441 restraints weight = 114286.974| |-----------------------------------------------------------------------------| r_work (start): 0.3572 rms_B_bonded: 3.63 r_work: 0.3399 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3399 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7886 moved from start: 0.4763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 31048 Z= 0.131 Angle : 0.484 13.196 42370 Z= 0.247 Chirality : 0.043 0.455 5018 Planarity : 0.003 0.041 5315 Dihedral : 4.828 54.123 5468 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 17.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 1.34 % Allowed : 9.94 % Favored : 88.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.11 (0.14), residues: 3692 helix: 1.65 (0.20), residues: 722 sheet: -0.20 (0.15), residues: 1072 loop : -0.30 (0.14), residues: 1898 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 905 TYR 0.016 0.001 TYR C1067 PHE 0.025 0.001 PHE B 906 TRP 0.011 0.001 TRP C 104 HIS 0.003 0.001 HIS B1064 Details of bonding type rmsd covalent geometry : bond 0.00295 (30935) covalent geometry : angle 0.46448 (42075) SS BOND : bond 0.00275 ( 44) SS BOND : angle 1.20814 ( 88) hydrogen bonds : bond 0.03287 ( 1266) hydrogen bonds : angle 5.25441 ( 3651) link_ALPHA1-2 : bond 0.00181 ( 1) link_ALPHA1-2 : angle 2.04790 ( 3) link_ALPHA1-3 : bond 0.00743 ( 2) link_ALPHA1-3 : angle 1.96139 ( 6) link_ALPHA1-6 : bond 0.00305 ( 3) link_ALPHA1-6 : angle 1.79367 ( 9) link_BETA1-3 : bond 0.00453 ( 2) link_BETA1-3 : angle 1.97787 ( 6) link_BETA1-4 : bond 0.00272 ( 16) link_BETA1-4 : angle 1.32235 ( 48) link_BETA1-6 : bond 0.00375 ( 1) link_BETA1-6 : angle 1.48050 ( 3) link_NAG-ASN : bond 0.00298 ( 44) link_NAG-ASN : angle 2.04630 ( 132) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11950.58 seconds wall clock time: 204 minutes 11.48 seconds (12251.48 seconds total)