Starting phenix.real_space_refine on Thu Mar 21 12:23:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxk_32182/03_2024/7vxk_32182.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxk_32182/03_2024/7vxk_32182.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxk_32182/03_2024/7vxk_32182.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxk_32182/03_2024/7vxk_32182.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxk_32182/03_2024/7vxk_32182.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxk_32182/03_2024/7vxk_32182.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.145 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 144 5.16 5 C 19214 2.51 5 N 5012 2.21 5 O 5709 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 169": "NH1" <-> "NH2" Residue "C ARG 245": "NH1" <-> "NH2" Residue "C PHE 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 357": "NH1" <-> "NH2" Residue "D PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 759": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1109": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 30079 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 8454 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1079, 8454 Classifications: {'peptide': 1079} Link IDs: {'PTRANS': 52, 'TRANS': 1026} Chain breaks: 5 Chain: "C" Number of atoms: 4870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 597, 4870 Classifications: {'peptide': 597} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 569} Chain: "D" Number of atoms: 8454 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1079, 8454 Classifications: {'peptide': 1079} Link IDs: {'CIS': 1, 'PTRANS': 52, 'TRANS': 1025} Chain breaks: 5 Chain: "B" Number of atoms: 8301 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1059, 8301 Classifications: {'peptide': 1059} Link IDs: {'PTRANS': 51, 'TRANS': 1007} Chain breaks: 6 Time building chain proxies: 15.41, per 1000 atoms: 0.51 Number of scatterers: 30079 At special positions: 0 Unit cell: (160.671, 149.741, 263.413, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 144 16.00 O 5709 8.00 N 5012 7.00 C 19214 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=39, 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=2.00 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 133 " - pdb=" SG CYS C 141 " distance=2.03 Simple disulfide: pdb=" SG CYS C 344 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 530 " - pdb=" SG CYS C 542 " distance=2.03 Simple disulfide: pdb=" SG CYS D 131 " - pdb=" SG CYS D 166 " distance=2.03 Simple disulfide: pdb=" SG CYS D 291 " - pdb=" SG CYS D 301 " distance=2.03 Simple disulfide: pdb=" SG CYS D 379 " - pdb=" SG CYS D 432 " distance=2.03 Simple disulfide: pdb=" SG CYS D 480 " - pdb=" SG CYS D 488 " distance=2.03 Simple disulfide: pdb=" SG CYS D 538 " - pdb=" SG CYS D 590 " distance=2.03 Simple disulfide: pdb=" SG CYS D 617 " - pdb=" SG CYS D 649 " distance=2.03 Simple disulfide: pdb=" SG CYS D 662 " - pdb=" SG CYS D 671 " distance=2.03 Simple disulfide: pdb=" SG CYS D 738 " - pdb=" SG CYS D 760 " distance=2.03 Simple disulfide: pdb=" SG CYS D 743 " - pdb=" SG CYS D 749 " distance=2.03 Simple disulfide: pdb=" SG CYS D1032 " - pdb=" SG CYS D1043 " distance=2.03 Simple disulfide: pdb=" SG CYS D1082 " - pdb=" SG CYS D1126 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 10.90 Conformation dependent library (CDL) restraints added in 4.7 seconds 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7156 Finding SS restraints... Secondary structure from input PDB file: 93 helices and 47 sheets defined 31.4% alpha, 19.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.68 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 removed outlier: 3.563A pdb=" N LYS A 300 " --> pdb=" O LEU A 296 " (cutoff:3.500A) Processing helix chain 'A' and resid 338 through 343 removed outlier: 3.945A pdb=" N PHE A 342 " --> pdb=" O PHE A 338 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 371 Processing helix chain 'A' and resid 386 through 389 Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 737 through 743 removed outlier: 3.758A pdb=" N TYR A 741 " --> pdb=" O ASP A 737 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N CYS A 743 " --> pdb=" O THR A 739 " (cutoff:3.500A) Processing helix chain 'A' and resid 746 through 755 removed outlier: 3.696A pdb=" N SER A 750 " --> pdb=" O SER A 746 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASN A 751 " --> pdb=" O THR A 747 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU A 752 " --> pdb=" O GLU A 748 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN A 755 " --> pdb=" O ASN A 751 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 780 removed outlier: 3.544A pdb=" N LEU A 763 " --> pdb=" O PHE A 759 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN A 779 " --> pdb=" O ASP A 775 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU A 780 " --> pdb=" O LYS A 776 " (cutoff:3.500A) Processing helix chain 'A' and resid 817 through 825 removed outlier: 4.340A pdb=" N LEU A 821 " --> pdb=" O PHE A 817 " (cutoff:3.500A) Processing helix chain 'A' and resid 849 through 854 Processing helix chain 'A' and resid 866 through 885 removed outlier: 3.584A pdb=" N ALA A 871 " --> pdb=" O ASP A 867 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLN A 872 " --> pdb=" O GLU A 868 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.510A pdb=" N ALA A 903 " --> pdb=" O ALA A 899 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 941 removed outlier: 4.159A pdb=" N TYR A 917 " --> pdb=" O GLN A 913 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N GLU A 918 " --> pdb=" O ASN A 914 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N LYS A 921 " --> pdb=" O TYR A 917 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N LEU A 922 " --> pdb=" O GLU A 918 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASN A 925 " --> pdb=" O LYS A 921 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE A 934 " --> pdb=" O ALA A 930 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLN A 935 " --> pdb=" O ILE A 931 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP A 936 " --> pdb=" O GLY A 932 " (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 removed outlier: 3.954A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN A 965 " --> pdb=" O THR A 961 " (cutoff:3.500A) 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 removed outlier: 3.654A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1033 removed outlier: 3.511A pdb=" N GLU A 990 " --> pdb=" O PRO A 986 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU A1017 " --> pdb=" O ILE A1013 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1154 removed outlier: 4.370A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LYS A1154 " --> pdb=" O GLU A1150 " (cutoff:3.500A) Processing helix chain 'A' and resid 1155 through 1160 removed outlier: 3.762A pdb=" N HIS A1159 " --> pdb=" O TYR A1155 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N THR A1160 " --> pdb=" O PHE A1156 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1155 through 1160' Processing helix chain 'C' and resid 20 through 53 removed outlier: 4.045A pdb=" N HIS C 34 " --> pdb=" O ASP C 30 " (cutoff:3.500A) Processing helix chain 'C' and resid 55 through 81 removed outlier: 3.765A pdb=" N GLN C 60 " --> pdb=" O GLU C 56 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASN C 63 " --> pdb=" O VAL C 59 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS C 74 " --> pdb=" O SER C 70 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N THR C 78 " --> pdb=" O LYS C 74 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEU C 79 " --> pdb=" O GLU C 75 " (cutoff:3.500A) Processing helix chain 'C' and resid 84 through 88 removed outlier: 3.909A pdb=" N GLU C 87 " --> pdb=" O PRO C 84 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE C 88 " --> pdb=" O LEU C 85 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 84 through 88' Processing helix chain 'C' and resid 90 through 102 removed outlier: 3.519A pdb=" N LYS C 94 " --> pdb=" O ASN C 90 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N ALA C 99 " --> pdb=" O LEU C 95 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU C 100 " --> pdb=" O GLN C 96 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLN C 102 " --> pdb=" O GLN C 98 " (cutoff:3.500A) Processing helix chain 'C' and resid 103 through 108 removed outlier: 3.953A pdb=" N VAL C 107 " --> pdb=" O GLY C 104 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 130 removed outlier: 3.819A pdb=" N ASN C 117 " --> pdb=" O SER C 113 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N THR C 118 " --> pdb=" O LYS C 114 " (cutoff:3.500A) Processing helix chain 'C' and resid 146 through 155 removed outlier: 3.775A pdb=" N ALA C 153 " --> pdb=" O ASN C 149 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN C 154 " --> pdb=" O GLU C 150 " (cutoff:3.500A) Processing helix chain 'C' and resid 157 through 172 removed outlier: 3.622A pdb=" N ARG C 161 " --> pdb=" O ASP C 157 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA C 164 " --> pdb=" O GLU C 160 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TRP C 168 " --> pdb=" O ALA C 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ARG C 169 " --> pdb=" O TRP C 165 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N SER C 170 " --> pdb=" O GLU C 166 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU C 171 " --> pdb=" O SER C 167 " (cutoff:3.500A) Processing helix chain 'C' and resid 176 through 194 removed outlier: 3.645A pdb=" N MET C 190 " --> pdb=" O LEU C 186 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA C 191 " --> pdb=" O LYS C 187 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 204 removed outlier: 3.524A pdb=" N TYR C 202 " --> pdb=" O ASP C 198 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N TRP C 203 " --> pdb=" O TYR C 199 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ARG C 204 " --> pdb=" O GLY C 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 198 through 204' Processing helix chain 'C' and resid 205 through 208 Processing helix chain 'C' and resid 220 through 249 removed outlier: 3.962A pdb=" N GLU C 224 " --> pdb=" O GLY C 220 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLU C 231 " --> pdb=" O GLU C 227 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLU C 232 " --> pdb=" O HIS C 228 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE C 233 " --> pdb=" O THR C 229 " (cutoff:3.500A) Proline residue: C 235 - end of helix removed outlier: 3.779A pdb=" N HIS C 239 " --> pdb=" O PRO C 235 " (cutoff:3.500A) Processing helix chain 'C' and resid 275 through 279 Processing helix chain 'C' and resid 293 through 301 removed outlier: 3.766A pdb=" N ASP C 299 " --> pdb=" O ASP C 295 " (cutoff:3.500A) Processing helix chain 'C' and resid 303 through 318 removed outlier: 4.031A pdb=" N PHE C 308 " --> pdb=" O ALA C 304 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS C 309 " --> pdb=" O GLN C 305 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N PHE C 314 " --> pdb=" O GLU C 310 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N PHE C 315 " --> pdb=" O ALA C 311 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N VAL C 318 " --> pdb=" O PHE C 314 " (cutoff:3.500A) Processing helix chain 'C' and resid 324 through 330 removed outlier: 3.629A pdb=" N TRP C 328 " --> pdb=" O THR C 324 " (cutoff:3.500A) Processing helix chain 'C' and resid 365 through 385 removed outlier: 3.621A pdb=" N PHE C 369 " --> pdb=" O THR C 365 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU C 370 " --> pdb=" O MET C 366 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N HIS C 373 " --> pdb=" O PHE C 369 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N HIS C 378 " --> pdb=" O HIS C 374 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ILE C 379 " --> pdb=" O GLU C 375 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ALA C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N TYR C 385 " --> pdb=" O TYR C 381 " (cutoff:3.500A) Processing helix chain 'C' and resid 386 through 388 No H-bonds generated for 'chain 'C' and resid 386 through 388' Processing helix chain 'C' and resid 389 through 393 Processing helix chain 'C' and resid 399 through 413 removed outlier: 3.539A pdb=" N VAL C 404 " --> pdb=" O PHE C 400 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLY C 405 " --> pdb=" O HIS C 401 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N MET C 408 " --> pdb=" O VAL C 404 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER C 411 " --> pdb=" O ILE C 407 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ALA C 412 " --> pdb=" O MET C 408 " (cutoff:3.500A) Processing helix chain 'C' and resid 414 through 421 removed outlier: 3.692A pdb=" N ILE C 421 " --> pdb=" O HIS C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 431 through 447 removed outlier: 3.682A pdb=" N ASN C 437 " --> pdb=" O GLU C 433 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS C 441 " --> pdb=" O ASN C 437 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N THR C 445 " --> pdb=" O LYS C 441 " (cutoff:3.500A) Processing helix chain 'C' and resid 448 through 466 removed outlier: 4.114A pdb=" N PHE C 452 " --> pdb=" O GLY C 448 " (cutoff:3.500A) Processing helix chain 'C' and resid 469 through 471 No H-bonds generated for 'chain 'C' and resid 469 through 471' Processing helix chain 'C' and resid 472 through 485 removed outlier: 3.868A pdb=" N GLU C 483 " --> pdb=" O GLU C 479 " (cutoff:3.500A) Processing helix chain 'C' and resid 498 through 503 removed outlier: 4.147A pdb=" N SER C 502 " --> pdb=" O CYS C 498 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LEU C 503 " --> pdb=" O ASP C 499 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 498 through 503' Processing helix chain 'C' and resid 503 through 508 Processing helix chain 'C' and resid 513 through 533 removed outlier: 3.502A pdb=" N THR C 517 " --> pdb=" O ILE C 513 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N THR C 519 " --> pdb=" O TYR C 515 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LEU C 520 " --> pdb=" O TYR C 516 " (cutoff:3.500A) Processing helix chain 'C' and resid 538 through 542 Processing helix chain 'C' and resid 548 through 559 removed outlier: 3.639A pdb=" N GLN C 552 " --> pdb=" O THR C 548 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LYS C 553 " --> pdb=" O GLU C 549 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN C 556 " --> pdb=" O GLN C 552 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N MET C 557 " --> pdb=" O LYS C 553 " (cutoff:3.500A) Processing helix chain 'C' and resid 565 through 572 removed outlier: 3.508A pdb=" N GLU C 571 " --> pdb=" O THR C 567 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN C 572 " --> pdb=" O LEU C 568 " (cutoff:3.500A) Processing helix chain 'C' and resid 581 through 588 removed outlier: 3.588A pdb=" N PHE C 588 " --> pdb=" O LEU C 584 " (cutoff:3.500A) Processing helix chain 'C' and resid 588 through 599 removed outlier: 3.641A pdb=" N TRP C 594 " --> pdb=" O PRO C 590 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASP C 597 " --> pdb=" O THR C 593 " (cutoff:3.500A) Processing helix chain 'D' and resid 294 through 304 Processing helix chain 'D' and resid 386 through 390 Processing helix chain 'D' and resid 416 through 422 Processing helix chain 'D' and resid 502 through 506 Processing helix chain 'D' and resid 737 through 743 removed outlier: 3.689A pdb=" N ILE D 742 " --> pdb=" O CYS D 738 " (cutoff:3.500A) Processing helix chain 'D' and resid 746 through 755 removed outlier: 3.867A pdb=" N SER D 750 " --> pdb=" O SER D 746 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN D 755 " --> pdb=" O ASN D 751 " (cutoff:3.500A) Processing helix chain 'D' and resid 758 through 780 removed outlier: 3.660A pdb=" N THR D 778 " --> pdb=" O GLN D 774 " (cutoff:3.500A) Processing helix chain 'D' and resid 816 through 825 removed outlier: 3.832A pdb=" N LEU D 821 " --> pdb=" O PHE D 817 " (cutoff:3.500A) Processing helix chain 'D' and resid 849 through 855 Processing helix chain 'D' and resid 866 through 882 Processing helix chain 'D' and resid 886 through 891 removed outlier: 3.729A pdb=" N ALA D 890 " --> pdb=" O TRP D 886 " (cutoff:3.500A) Processing helix chain 'D' and resid 897 through 909 removed outlier: 3.860A pdb=" N ALA D 903 " --> pdb=" O ALA D 899 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N TYR D 904 " --> pdb=" O MET D 900 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ILE D 909 " --> pdb=" O ARG D 905 " (cutoff:3.500A) Processing helix chain 'D' and resid 913 through 941 removed outlier: 3.592A pdb=" N GLU D 918 " --> pdb=" O ASN D 914 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N LYS D 921 " --> pdb=" O TYR D 917 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N LEU D 922 " --> pdb=" O GLU D 918 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ASN D 925 " --> pdb=" O LYS D 921 " (cutoff:3.500A) Processing helix chain 'D' and resid 945 through 965 removed outlier: 3.847A pdb=" N VAL D 951 " --> pdb=" O LYS D 947 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL D 963 " --> pdb=" O LEU D 959 " (cutoff:3.500A) Processing helix chain 'D' and resid 966 through 968 No H-bonds generated for 'chain 'D' and resid 966 through 968' Processing helix chain 'D' and resid 976 through 982 Processing helix chain 'D' and resid 985 through 1032 removed outlier: 3.872A pdb=" N VAL D 991 " --> pdb=" O PRO D 987 " (cutoff:3.500A) Processing helix chain 'D' and resid 1140 through 1160 removed outlier: 4.296A pdb=" N GLU D1144 " --> pdb=" O PRO D1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 removed outlier: 3.530A pdb=" N LYS B 300 " --> pdb=" O LEU B 296 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 4.193A pdb=" N PHE B 342 " --> pdb=" O PHE B 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 365 through 370 Processing helix chain 'B' and resid 385 through 390 removed outlier: 4.119A pdb=" N ASP B 389 " --> pdb=" O THR B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 407 No H-bonds generated for 'chain 'B' and resid 405 through 407' Processing helix chain 'B' and resid 416 through 422 removed outlier: 3.501A pdb=" N ASP B 420 " --> pdb=" O GLY B 416 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 443 removed outlier: 3.748A pdb=" N SER B 443 " --> pdb=" O ASN B 439 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 removed outlier: 3.645A pdb=" N LEU B 754 " --> pdb=" O SER B 750 " (cutoff:3.500A) Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 782 removed outlier: 3.694A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 825 removed outlier: 3.922A pdb=" N LEU B 821 " --> pdb=" O PHE B 817 " (cutoff:3.500A) Processing helix chain 'B' and resid 849 through 855 Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 891 removed outlier: 4.339A pdb=" N ALA B 890 " --> pdb=" O TRP B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 909 removed outlier: 3.900A pdb=" N ALA B 903 " --> pdb=" O ALA B 899 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ILE B 909 " --> pdb=" O ARG B 905 " (cutoff:3.500A) Processing helix chain 'B' and resid 913 through 941 removed outlier: 3.531A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N LYS B 921 " --> pdb=" O TYR B 917 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N LEU B 922 " --> pdb=" O GLU B 918 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN B 935 " --> pdb=" O ILE B 931 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.849A 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 984 removed outlier: 3.624A pdb=" N ILE B 980 " --> pdb=" O VAL B 976 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1032 removed outlier: 4.445A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1161 removed outlier: 3.835A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 30 removed outlier: 3.767A pdb=" N ALA A 27 " --> pdb=" O TRP A 64 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N THR A 63 " --> pdb=" O VAL A 267 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA A 264 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N THR A 95 " --> pdb=" O ALA A 264 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N VAL A 90 " --> pdb=" O PHE A 194 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N PHE A 194 " --> pdb=" O VAL A 90 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N VAL A 193 " --> pdb=" O TYR A 204 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LYS A 195 " --> pdb=" O LYS A 202 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N VAL A 227 " --> pdb=" O ILE A 203 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 55 removed outlier: 4.355A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.573A pdb=" N LEU A 84 " --> pdb=" O PHE A 238 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N PHE A 238 " --> pdb=" O LEU A 84 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE A 105 " --> pdb=" O GLN A 239 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LEU A 241 " --> pdb=" O GLY A 103 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 5.731A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N CYS A 131 " --> pdb=" O SER A 116 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU A 118 " --> pdb=" O LYS A 129 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N LYS A 129 " --> pdb=" O LEU A 118 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 141 through 142 Processing sheet with id=AA5, first strand: chain 'A' and resid 311 through 318 removed outlier: 3.518A pdb=" N GLY A 311 " --> pdb=" O THR A 599 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR A 599 " --> pdb=" O GLY A 311 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N CYS A 649 " --> pdb=" O TYR A 612 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 325 through 327 removed outlier: 3.876A pdb=" N ASN A 542 " --> pdb=" O ILE A 326 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLY A 548 " --> pdb=" O PHE A 541 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU A 585 " --> pdb=" O VAL A 576 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLY A 566 " --> pdb=" O ALA A 575 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.965A pdb=" N ASN A 354 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N SER A 399 " --> pdb=" O ASN A 354 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS A 356 " --> pdb=" O ALA A 397 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ASN A 394 " --> pdb=" O GLU A 516 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU A 516 " --> pdb=" O ASN A 394 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU A 513 " --> pdb=" O CYS A 432 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N CYS A 432 " --> pdb=" O LEU A 513 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 391 through 392 Processing sheet with id=AA9, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB1, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB2, first strand: chain 'A' and resid 653 through 655 removed outlier: 5.713A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ALA A 672 " --> pdb=" O ILE A 664 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ILE A 664 " --> pdb=" O ALA A 672 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 711 through 715 removed outlier: 3.546A pdb=" N ILE A 714 " --> pdb=" O LYS A1073 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS A1073 " --> pdb=" O ILE A 714 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N THR A1076 " --> pdb=" O SER A1097 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 718 through 728 removed outlier: 3.648A pdb=" N SER A 721 " --> pdb=" O THR A1066 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA A1056 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 734 through 736 Processing sheet with id=AB6, first strand: chain 'A' and resid 1120 through 1122 removed outlier: 3.578A pdb=" N PHE A1121 " --> pdb=" O PHE A1089 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE A1089 " --> pdb=" O PHE A1121 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE A1081 " --> pdb=" O HIS A1088 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 131 through 133 removed outlier: 3.534A pdb=" N LEU C 142 " --> pdb=" O VAL C 132 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 262 through 263 removed outlier: 6.156A pdb=" N LEU C 262 " --> pdb=" O VAL C 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'C' and resid 347 through 352 removed outlier: 3.539A pdb=" N THR C 347 " --> pdb=" O LEU C 359 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N ASP C 355 " --> pdb=" O LEU C 351 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 27 through 30 removed outlier: 3.835A pdb=" N ALA D 27 " --> pdb=" O TRP D 64 " (cutoff:3.500A) removed outlier: 8.490A pdb=" N ASN D 61 " --> pdb=" O TYR D 269 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N TYR D 269 " --> pdb=" O ASN D 61 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N VAL D 267 " --> pdb=" O THR D 63 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ALA D 264 " --> pdb=" O THR D 95 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS D 195 " --> pdb=" O LYS D 202 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N PHE D 201 " --> pdb=" O ASP D 228 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N ASP D 228 " --> pdb=" O PHE D 201 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N ILE D 203 " --> pdb=" O LEU D 226 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'D' and resid 47 through 55 removed outlier: 3.538A pdb=" N VAL D 47 " --> pdb=" O TYR D 279 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ASP D 287 " --> pdb=" O LYS D 278 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 84 through 85 removed outlier: 3.506A pdb=" N LEU D 84 " --> pdb=" O PHE D 238 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N VAL D 126 " --> pdb=" O SER D 172 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N GLU D 132 " --> pdb=" O CYS D 166 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N CYS D 166 " --> pdb=" O GLU D 132 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N GLN D 134 " --> pdb=" O ASN D 164 " (cutoff:3.500A) removed outlier: 9.453A pdb=" N ASN D 164 " --> pdb=" O GLN D 134 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'D' and resid 141 through 142 Processing sheet with id=AC5, first strand: chain 'D' and resid 311 through 319 removed outlier: 3.650A pdb=" N THR D 599 " --> pdb=" O GLY D 311 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N VAL D 595 " --> pdb=" O THR D 315 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N ASN D 317 " --> pdb=" O GLY D 593 " (cutoff:3.500A) removed outlier: 6.135A pdb=" N GLY D 593 " --> pdb=" O ASN D 317 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 325 through 327 removed outlier: 3.511A pdb=" N VAL D 539 " --> pdb=" O GLY D 550 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N ASP D 574 " --> pdb=" O ILE D 587 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ALA D 575 " --> pdb=" O GLY D 566 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N PHE D 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'D' and resid 354 through 359 removed outlier: 3.578A pdb=" N ASN D 354 " --> pdb=" O SER D 399 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU D 513 " --> pdb=" O CYS D 432 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N CYS D 432 " --> pdb=" O LEU D 513 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'D' and resid 452 through 454 Processing sheet with id=AC9, first strand: chain 'D' and resid 654 through 660 removed outlier: 6.232A pdb=" N GLU D 654 " --> pdb=" O ALA D 694 " (cutoff:3.500A) removed outlier: 8.435A pdb=" N THR D 696 " --> pdb=" O GLU D 654 " (cutoff:3.500A) removed outlier: 8.780A pdb=" N VAL D 656 " --> pdb=" O THR D 696 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N ILE D 670 " --> pdb=" O ILE D 666 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'D' and resid 701 through 702 removed outlier: 6.621A pdb=" N VAL D 701 " --> pdb=" O ILE B 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD1 Processing sheet with id=AD2, first strand: chain 'D' and resid 711 through 715 Processing sheet with id=AD3, first strand: chain 'D' and resid 718 through 728 removed outlier: 3.693A pdb=" N ALA D1056 " --> pdb=" O GLY D1059 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N TYR D1067 " --> pdb=" O HIS D1048 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N HIS D1048 " --> pdb=" O TYR D1067 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 734 through 736 Processing sheet with id=AD5, first strand: chain 'D' and resid 1120 through 1122 Processing sheet with id=AD6, first strand: chain 'D' and resid 1094 through 1097 Processing sheet with id=AD7, first strand: chain 'B' and resid 27 through 31 removed outlier: 3.555A pdb=" N ALA B 27 " --> pdb=" O TRP B 64 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N SER B 60 " --> pdb=" O SER B 31 " (cutoff:3.500A) removed outlier: 8.110A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ALA B 264 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N LYS B 187 " --> pdb=" O ILE B 210 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS B 195 " --> pdb=" O LYS B 202 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS B 202 " --> pdb=" O LYS B 195 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL B 227 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 48 through 55 removed outlier: 7.646A pdb=" N THR B 274 " --> pdb=" O ASP B 290 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N ASP B 290 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N LEU B 276 " --> pdb=" O ALA B 288 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N ALA B 288 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.574A pdb=" N LEU B 84 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N CYS B 131 " --> pdb=" O SER B 116 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N VAL B 126 " --> pdb=" O TYR B 170 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N TYR B 170 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 7.633A pdb=" N ILE B 128 " --> pdb=" O PHE B 168 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N PHE B 168 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 7.143A pdb=" N VAL B 130 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N CYS B 166 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N SER B 162 " --> pdb=" O GLN B 134 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.395A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.704A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N SER B 316 " --> pdb=" O VAL B 595 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'B' and resid 325 through 328 removed outlier: 3.828A pdb=" N LEU B 585 " --> pdb=" O VAL B 576 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.877A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'B' and resid 361 through 362 removed outlier: 6.449A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE4 Processing sheet with id=AE5, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AE6, first strand: chain 'B' and resid 654 through 655 removed outlier: 5.900A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.456A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALA B 672 " --> pdb=" O PRO B 665 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'B' and resid 711 through 715 Processing sheet with id=AE8, first strand: chain 'B' and resid 718 through 728 removed outlier: 3.627A pdb=" N ALA B1056 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.518A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AF2, first strand: chain 'B' and resid 1094 through 1097 1132 hydrogen bonds defined for protein. 3198 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: 13.94 Time building geometry restraints manager: 11.87 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 9717 1.35 - 1.46: 7581 1.46 - 1.58: 13311 1.58 - 1.70: 0 1.70 - 1.82: 195 Bond restraints: 30804 Sorted by residual: bond pdb=" C LEU D 229 " pdb=" N PRO D 230 " ideal model delta sigma weight residual 1.334 1.425 -0.092 2.34e-02 1.83e+03 1.53e+01 bond pdb=" C LEU A 229 " pdb=" N PRO A 230 " ideal model delta sigma weight residual 1.334 1.384 -0.050 2.34e-02 1.83e+03 4.49e+00 bond pdb=" C PRO A 25 " pdb=" N PRO A 26 " ideal model delta sigma weight residual 1.334 1.376 -0.042 2.34e-02 1.83e+03 3.20e+00 bond pdb=" C GLY B 142 " pdb=" O GLY B 142 " ideal model delta sigma weight residual 1.243 1.229 0.013 9.30e-03 1.16e+04 2.08e+00 bond pdb=" N ILE B 410 " pdb=" CA ILE B 410 " ideal model delta sigma weight residual 1.459 1.474 -0.016 1.19e-02 7.06e+03 1.78e+00 ... (remaining 30799 not shown) Histogram of bond angle deviations from ideal: 100.29 - 107.04: 907 107.04 - 113.78: 16749 113.78 - 120.52: 11988 120.52 - 127.26: 11935 127.26 - 134.01: 310 Bond angle restraints: 41889 Sorted by residual: angle pdb=" C LYS A 790 " pdb=" N THR A 791 " pdb=" CA THR A 791 " ideal model delta sigma weight residual 120.94 130.64 -9.70 1.90e+00 2.77e-01 2.61e+01 angle pdb=" N CYS A 291 " pdb=" CA CYS A 291 " pdb=" C CYS A 291 " ideal model delta sigma weight residual 108.41 116.23 -7.82 1.61e+00 3.86e-01 2.36e+01 angle pdb=" N ALA A 292 " pdb=" CA ALA A 292 " pdb=" C ALA A 292 " ideal model delta sigma weight residual 110.80 100.71 10.09 2.13e+00 2.20e-01 2.24e+01 angle pdb=" C HIS B 242 " pdb=" N ILE B 243 " pdb=" CA ILE B 243 " ideal model delta sigma weight residual 121.97 127.90 -5.93 1.80e+00 3.09e-01 1.09e+01 angle pdb=" CA GLY D 667 " pdb=" C GLY D 667 " pdb=" O GLY D 667 " ideal model delta sigma weight residual 122.22 120.24 1.98 6.50e-01 2.37e+00 9.32e+00 ... (remaining 41884 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.99: 17875 15.99 - 31.98: 303 31.98 - 47.97: 109 47.97 - 63.97: 22 63.97 - 79.96: 8 Dihedral angle restraints: 18317 sinusoidal: 7197 harmonic: 11120 Sorted by residual: dihedral pdb=" CB CYS A 662 " pdb=" SG CYS A 662 " pdb=" SG CYS A 671 " pdb=" CB CYS A 671 " ideal model delta sinusoidal sigma weight residual 93.00 54.15 38.85 1 1.00e+01 1.00e-02 2.12e+01 dihedral pdb=" CA HIS D 242 " pdb=" C HIS D 242 " pdb=" N ILE D 243 " pdb=" CA ILE D 243 " ideal model delta harmonic sigma weight residual -180.00 -157.98 -22.02 0 5.00e+00 4.00e-02 1.94e+01 dihedral pdb=" CA HIS B 242 " pdb=" C HIS B 242 " pdb=" N ILE B 243 " pdb=" CA ILE B 243 " ideal model delta harmonic sigma weight residual -180.00 -158.72 -21.28 0 5.00e+00 4.00e-02 1.81e+01 ... (remaining 18314 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 3626 0.044 - 0.087: 709 0.087 - 0.131: 326 0.131 - 0.174: 7 0.174 - 0.218: 3 Chirality restraints: 4671 Sorted by residual: chirality pdb=" CA ALA A 292 " pdb=" N ALA A 292 " pdb=" C ALA A 292 " pdb=" CB ALA A 292 " both_signs ideal model delta sigma weight residual False 2.48 2.70 -0.22 2.00e-01 2.50e+01 1.19e+00 chirality pdb=" CA CYS A 291 " pdb=" N CYS A 291 " pdb=" C CYS A 291 " pdb=" CB CYS A 291 " both_signs ideal model delta sigma weight residual False 2.51 2.32 0.19 2.00e-01 2.50e+01 9.10e-01 chirality pdb=" CB ILE B 243 " pdb=" CA ILE B 243 " pdb=" CG1 ILE B 243 " pdb=" CG2 ILE B 243 " both_signs ideal model delta sigma weight residual False 2.64 2.47 0.18 2.00e-01 2.50e+01 7.97e-01 ... (remaining 4668 not shown) Planarity restraints: 5431 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASP A 290 " -0.017 2.00e-02 2.50e+03 3.52e-02 1.24e+01 pdb=" C ASP A 290 " 0.061 2.00e-02 2.50e+03 pdb=" O ASP A 290 " -0.024 2.00e-02 2.50e+03 pdb=" N CYS A 291 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU B 24 " 0.011 2.00e-02 2.50e+03 2.27e-02 5.17e+00 pdb=" C LEU B 24 " -0.039 2.00e-02 2.50e+03 pdb=" O LEU B 24 " 0.015 2.00e-02 2.50e+03 pdb=" N PRO B 25 " 0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP A 294 " 0.037 5.00e-02 4.00e+02 5.66e-02 5.13e+00 pdb=" N PRO A 295 " -0.098 5.00e-02 4.00e+02 pdb=" CA PRO A 295 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO A 295 " 0.032 5.00e-02 4.00e+02 ... (remaining 5428 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 5026 2.77 - 3.30: 27550 3.30 - 3.83: 48173 3.83 - 4.37: 56600 4.37 - 4.90: 98506 Nonbonded interactions: 235855 Sorted by model distance: nonbonded pdb=" O GLN A 755 " pdb=" OG SER B 968 " model vdw 2.235 2.440 nonbonded pdb=" N GLY B 142 " pdb=" O GLU B 156 " model vdw 2.244 2.520 nonbonded pdb=" OG1 THR A 912 " pdb=" NE2 GLN A1106 " model vdw 2.249 2.520 nonbonded pdb=" OH TYR D 756 " pdb=" OD1 ASP D 994 " model vdw 2.262 2.440 nonbonded pdb=" OG1 THR D 33 " pdb=" O GLY D 219 " model vdw 2.265 2.440 ... (remaining 235850 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 14 through 470 or resid 491 through 1161)) selection = chain 'B' selection = (chain 'D' and (resid 14 through 470 or resid 491 through 1161)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.760 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 11.090 Check model and map are aligned: 0.440 Set scattering table: 0.280 Process input model: 78.950 Find NCS groups from input model: 1.790 Set up NCS constraints: 0.130 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:3.030 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 98.510 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5904 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.092 30804 Z= 0.122 Angle : 0.504 10.087 41889 Z= 0.298 Chirality : 0.041 0.218 4671 Planarity : 0.003 0.057 5431 Dihedral : 7.671 79.957 11044 Min Nonbonded Distance : 2.235 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.84 % Favored : 96.05 % Rotamer: Outliers : 0.00 % Allowed : 0.12 % Favored : 99.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.36 (0.11), residues: 3774 helix: -3.22 (0.10), residues: 1002 sheet: -0.26 (0.17), residues: 649 loop : -1.08 (0.12), residues: 2123 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 436 HIS 0.005 0.001 HIS B 242 PHE 0.016 0.001 PHE D 133 TYR 0.017 0.001 TYR D 501 ARG 0.004 0.000 ARG D 905 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 948 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 948 time to evaluate : 3.525 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: A 955 ASN cc_start: 0.6885 (m-40) cc_final: 0.6424 (m-40) REVERT: C 159 ASN cc_start: 0.7226 (m-40) cc_final: 0.6826 (p0) REVERT: C 432 ASN cc_start: 0.3267 (m-40) cc_final: 0.2094 (t0) REVERT: C 462 MET cc_start: 0.3544 (mtp) cc_final: 0.3147 (ptp) REVERT: C 558 LEU cc_start: 0.0689 (mt) cc_final: 0.0192 (mt) REVERT: D 976 VAL cc_start: 0.8024 (t) cc_final: 0.7760 (t) REVERT: D 1033 VAL cc_start: 0.8188 (t) cc_final: 0.7883 (t) REVERT: B 130 VAL cc_start: 0.5815 (t) cc_final: 0.5596 (t) REVERT: B 398 ASP cc_start: 0.2464 (m-30) cc_final: -0.0775 (m-30) REVERT: B 509 ARG cc_start: 0.4103 (mtt180) cc_final: 0.1996 (ptt180) REVERT: B 549 THR cc_start: 0.6546 (m) cc_final: 0.6320 (p) REVERT: B 693 ILE cc_start: 0.8519 (pt) cc_final: 0.7425 (pt) REVERT: B 962 LEU cc_start: 0.7463 (tp) cc_final: 0.6894 (tt) outliers start: 0 outliers final: 0 residues processed: 948 average time/residue: 0.4265 time to fit residues: 633.3913 Evaluate side-chains 441 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 441 time to evaluate : 3.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 378 random chunks: chunk 319 optimal weight: 7.9990 chunk 286 optimal weight: 0.7980 chunk 158 optimal weight: 9.9990 chunk 97 optimal weight: 2.9990 chunk 193 optimal weight: 0.0970 chunk 153 optimal weight: 6.9990 chunk 296 optimal weight: 9.9990 chunk 114 optimal weight: 8.9990 chunk 180 optimal weight: 9.9990 chunk 220 optimal weight: 4.9990 chunk 343 optimal weight: 0.5980 overall best weight: 1.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 14 GLN ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 360 ASN A 394 ASN A 493 GLN A 544 ASN A 563 GLN A 675 GLN ** A 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 901 GLN A 914 ASN A 935 GLN ** A1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1058 HIS A1106 GLN ** C 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 HIS C 380 GLN C 401 HIS C 526 GLN D 49 HIS D 334 ASN D 394 ASN D 448 ASN D 641 ASN D 644 GLN D 787 GLN D 901 GLN D1071 GLN D1088 HIS B 188 ASN B 394 ASN ** B 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 895 GLN B 901 GLN B 957 GLN B1119 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6487 moved from start: 0.3832 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 30804 Z= 0.240 Angle : 0.621 11.346 41889 Z= 0.326 Chirality : 0.045 0.204 4671 Planarity : 0.005 0.082 5431 Dihedral : 4.012 24.672 4087 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 12.66 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.01 % Favored : 97.96 % Rotamer: Outliers : 2.48 % Allowed : 10.38 % Favored : 87.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.12), residues: 3774 helix: -0.50 (0.14), residues: 1034 sheet: 0.15 (0.18), residues: 648 loop : -0.81 (0.12), residues: 2092 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP B 886 HIS 0.009 0.001 HIS A 49 PHE 0.030 0.002 PHE A 855 TYR 0.031 0.002 TYR B 265 ARG 0.009 0.001 ARG A 102 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 556 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 473 time to evaluate : 3.209 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 328 ARG cc_start: 0.6453 (OUTLIER) cc_final: 0.6217 (mmt90) REVERT: A 726 ILE cc_start: 0.8798 (mp) cc_final: 0.8566 (mt) REVERT: C 159 ASN cc_start: 0.7065 (m-40) cc_final: 0.6689 (p0) REVERT: C 249 MET cc_start: 0.2757 (ptt) cc_final: 0.0454 (mmt) REVERT: C 306 ARG cc_start: 0.4206 (mtm-85) cc_final: 0.3806 (mmm160) REVERT: C 463 VAL cc_start: 0.0838 (t) cc_final: 0.0353 (t) REVERT: C 474 MET cc_start: 0.1411 (mmm) cc_final: 0.0673 (tpt) REVERT: D 177 MET cc_start: 0.0576 (mtp) cc_final: -0.0143 (mtp) REVERT: D 585 LEU cc_start: 0.6542 (tp) cc_final: 0.6269 (tp) REVERT: D 976 VAL cc_start: 0.7973 (t) cc_final: 0.7706 (t) REVERT: B 549 THR cc_start: 0.7065 (m) cc_final: 0.6829 (p) REVERT: B 902 MET cc_start: 0.8910 (tpp) cc_final: 0.8312 (tpt) outliers start: 83 outliers final: 48 residues processed: 531 average time/residue: 0.3898 time to fit residues: 335.9388 Evaluate side-chains 403 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 354 time to evaluate : 2.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 213 VAL Chi-restraints excluded: chain A residue 328 ARG Chi-restraints excluded: chain A residue 394 ASN Chi-restraints excluded: chain A residue 493 GLN Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 752 LEU Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 88 ILE Chi-restraints excluded: chain C residue 154 ASN Chi-restraints excluded: chain C residue 213 ASP Chi-restraints excluded: chain C residue 315 PHE Chi-restraints excluded: chain C residue 607 SER Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 294 ASP Chi-restraints excluded: chain D residue 312 ILE Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 723 THR Chi-restraints excluded: chain D residue 743 CYS Chi-restraints excluded: chain D residue 860 VAL Chi-restraints excluded: chain D residue 869 MET Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 961 THR Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 299 THR Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 701 VAL Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 896 ILE Chi-restraints excluded: chain B residue 901 GLN Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain B residue 967 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 378 random chunks: chunk 190 optimal weight: 2.9990 chunk 106 optimal weight: 4.9990 chunk 285 optimal weight: 8.9990 chunk 233 optimal weight: 0.9990 chunk 94 optimal weight: 4.9990 chunk 343 optimal weight: 5.9990 chunk 371 optimal weight: 4.9990 chunk 306 optimal weight: 8.9990 chunk 341 optimal weight: 4.9990 chunk 117 optimal weight: 5.9990 chunk 275 optimal weight: 5.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 HIS A 474 GLN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 493 GLN A 580 GLN ** A 703 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 751 ASN A 960 ASN ** A1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 154 ASN C 373 HIS ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 641 ASN D 856 ASN D 895 GLN D1002 GLN B 148 ASN B 655 HIS B 953 ASN B 955 ASN ** B 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 978 ASN B1048 HIS B1101 HIS Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6873 moved from start: 0.5762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.082 30804 Z= 0.370 Angle : 0.713 10.502 41889 Z= 0.370 Chirality : 0.047 0.220 4671 Planarity : 0.005 0.055 5431 Dihedral : 4.736 33.922 4087 Min Nonbonded Distance : 1.975 Molprobity Statistics. All-atom Clashscore : 16.47 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.99 % Favored : 96.98 % Rotamer: Outliers : 3.50 % Allowed : 10.98 % Favored : 85.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.64 (0.12), residues: 3774 helix: 0.13 (0.15), residues: 1052 sheet: 0.19 (0.18), residues: 681 loop : -0.91 (0.12), residues: 2041 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP B 886 HIS 0.011 0.002 HIS B1064 PHE 0.029 0.003 PHE B 133 TYR 0.032 0.002 TYR D 741 ARG 0.010 0.001 ARG A1107 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 498 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 381 time to evaluate : 3.593 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: A 153 MET cc_start: 0.2281 (ppp) cc_final: 0.1434 (ptm) REVERT: A 699 LEU cc_start: 0.7807 (mt) cc_final: 0.7559 (mt) REVERT: A 955 ASN cc_start: 0.7522 (m-40) cc_final: 0.6993 (m-40) REVERT: A 957 GLN cc_start: 0.7080 (tm-30) cc_final: 0.6815 (tm-30) REVERT: C 67 ASP cc_start: 0.4793 (OUTLIER) cc_final: 0.4592 (p0) REVERT: C 159 ASN cc_start: 0.7140 (m-40) cc_final: 0.6658 (t0) REVERT: C 249 MET cc_start: 0.2593 (ptt) cc_final: -0.0209 (mmt) REVERT: C 250 ASN cc_start: 0.4010 (m-40) cc_final: 0.2169 (p0) REVERT: C 474 MET cc_start: 0.1346 (mmm) cc_final: 0.0921 (tpp) REVERT: C 558 LEU cc_start: -0.0521 (mt) cc_final: -0.0746 (mt) REVERT: C 579 MET cc_start: 0.1817 (mmm) cc_final: 0.1473 (mmm) REVERT: D 177 MET cc_start: 0.0942 (mtp) cc_final: 0.0169 (mtp) REVERT: D 270 LEU cc_start: 0.6599 (OUTLIER) cc_final: 0.6159 (mm) REVERT: D 882 ILE cc_start: 0.8959 (pt) cc_final: 0.8719 (mt) REVERT: B 313 TYR cc_start: 0.8354 (m-80) cc_final: 0.8080 (m-80) REVERT: B 509 ARG cc_start: 0.3329 (mtt180) cc_final: 0.1034 (ptt180) REVERT: B 549 THR cc_start: 0.7673 (m) cc_final: 0.7348 (p) outliers start: 117 outliers final: 70 residues processed: 473 average time/residue: 0.3703 time to fit residues: 290.5210 Evaluate side-chains 369 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 297 time to evaluate : 3.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 213 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 752 LEU Chi-restraints excluded: chain A residue 760 CYS Chi-restraints excluded: chain A residue 805 ILE Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain A residue 915 VAL Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 67 ASP Chi-restraints excluded: chain C residue 88 ILE Chi-restraints excluded: chain C residue 154 ASN Chi-restraints excluded: chain C residue 315 PHE Chi-restraints excluded: chain C residue 391 LEU Chi-restraints excluded: chain C residue 607 SER Chi-restraints excluded: chain D residue 42 VAL Chi-restraints excluded: chain D residue 99 ASN Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 302 THR Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 642 VAL Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 723 THR Chi-restraints excluded: chain D residue 731 MET Chi-restraints excluded: chain D residue 860 VAL Chi-restraints excluded: chain D residue 869 MET Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 961 THR Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 1030 SER Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1105 THR Chi-restraints excluded: chain D residue 1117 THR Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain D residue 1145 LEU Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 315 THR Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 556 ASN Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain B residue 953 ASN Chi-restraints excluded: chain B residue 984 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 378 random chunks: chunk 339 optimal weight: 3.9990 chunk 258 optimal weight: 0.6980 chunk 178 optimal weight: 6.9990 chunk 38 optimal weight: 9.9990 chunk 164 optimal weight: 20.0000 chunk 230 optimal weight: 3.9990 chunk 345 optimal weight: 3.9990 chunk 365 optimal weight: 1.9990 chunk 180 optimal weight: 5.9990 chunk 327 optimal weight: 3.9990 chunk 98 optimal weight: 1.9990 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 703 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 919 ASN A1005 GLN ** A1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 69 HIS ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 450 ASN ** D 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 544 ASN D 901 GLN ** D 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1002 GLN D1106 GLN B 498 GLN B 675 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN B 913 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6900 moved from start: 0.6304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 30804 Z= 0.252 Angle : 0.596 11.135 41889 Z= 0.307 Chirality : 0.044 0.225 4671 Planarity : 0.004 0.046 5431 Dihedral : 4.444 21.170 4087 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 13.69 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.36 % Favored : 97.62 % Rotamer: Outliers : 3.05 % Allowed : 12.86 % Favored : 84.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.48 (0.13), residues: 3774 helix: 0.49 (0.16), residues: 1041 sheet: 0.16 (0.19), residues: 682 loop : -0.90 (0.13), residues: 2051 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 886 HIS 0.005 0.001 HIS B1064 PHE 0.029 0.002 PHE C 230 TYR 0.026 0.002 TYR B 904 ARG 0.008 0.001 ARG A 509 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 429 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 327 time to evaluate : 3.886 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: A 153 MET cc_start: 0.2591 (ppp) cc_final: 0.1763 (ptm) REVERT: A 955 ASN cc_start: 0.7622 (m-40) cc_final: 0.7077 (m-40) REVERT: A 957 GLN cc_start: 0.7039 (tm-30) cc_final: 0.6768 (tm-30) REVERT: A 1031 GLU cc_start: 0.7739 (OUTLIER) cc_final: 0.6899 (mp0) REVERT: C 159 ASN cc_start: 0.7099 (m-40) cc_final: 0.6590 (t0) REVERT: C 249 MET cc_start: 0.2549 (ptt) cc_final: 0.0259 (mmt) REVERT: C 474 MET cc_start: 0.1801 (mmm) cc_final: 0.1468 (tpp) REVERT: C 558 LEU cc_start: -0.0891 (mt) cc_final: -0.1108 (mt) REVERT: C 579 MET cc_start: 0.2011 (mmm) cc_final: 0.1654 (mmm) REVERT: D 177 MET cc_start: 0.1097 (mtp) cc_final: 0.0478 (mtp) REVERT: D 227 VAL cc_start: 0.7114 (OUTLIER) cc_final: 0.6901 (t) REVERT: D 796 ASP cc_start: 0.6889 (p0) cc_final: 0.6676 (p0) REVERT: D 1041 ASP cc_start: 0.6543 (t0) cc_final: 0.6320 (t0) REVERT: B 233 ILE cc_start: 0.7561 (pt) cc_final: 0.7148 (mm) REVERT: B 313 TYR cc_start: 0.8284 (m-80) cc_final: 0.7984 (m-80) REVERT: B 549 THR cc_start: 0.7414 (m) cc_final: 0.7187 (p) REVERT: B 996 LEU cc_start: 0.8461 (OUTLIER) cc_final: 0.8153 (mp) REVERT: B 1149 LYS cc_start: 0.6025 (mttt) cc_final: 0.4841 (tptt) outliers start: 102 outliers final: 61 residues processed: 405 average time/residue: 0.3569 time to fit residues: 246.0434 Evaluate side-chains 345 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 281 time to evaluate : 2.713 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 119 ILE Chi-restraints excluded: chain A residue 213 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 760 CYS Chi-restraints excluded: chain A residue 968 SER Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 154 ASN Chi-restraints excluded: chain C residue 313 LYS Chi-restraints excluded: chain C residue 315 PHE Chi-restraints excluded: chain C residue 325 GLN Chi-restraints excluded: chain C residue 455 MET Chi-restraints excluded: chain C residue 535 HIS Chi-restraints excluded: chain C residue 607 SER Chi-restraints excluded: chain D residue 50 SER Chi-restraints excluded: chain D residue 95 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 227 VAL Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 303 LEU Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 489 TYR Chi-restraints excluded: chain D residue 553 THR Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 731 MET Chi-restraints excluded: chain D residue 734 THR Chi-restraints excluded: chain D residue 860 VAL Chi-restraints excluded: chain D residue 869 MET Chi-restraints excluded: chain D residue 884 SER Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 494 SER Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 556 ASN Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 701 VAL Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 913 GLN Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain B residue 947 LYS Chi-restraints excluded: chain B residue 990 GLU Chi-restraints excluded: chain B residue 996 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 378 random chunks: chunk 304 optimal weight: 9.9990 chunk 207 optimal weight: 0.3980 chunk 5 optimal weight: 10.0000 chunk 272 optimal weight: 9.9990 chunk 150 optimal weight: 10.0000 chunk 311 optimal weight: 0.0000 chunk 252 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 chunk 186 optimal weight: 9.9990 chunk 327 optimal weight: 6.9990 chunk 92 optimal weight: 2.9990 overall best weight: 3.0790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 703 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1048 HIS ** C 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 154 ASN C 540 HIS ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1071 GLN B 856 ASN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6984 moved from start: 0.6921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 30804 Z= 0.296 Angle : 0.614 10.119 41889 Z= 0.315 Chirality : 0.045 0.494 4671 Planarity : 0.004 0.051 5431 Dihedral : 4.533 22.805 4087 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 15.21 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.60 % Favored : 96.37 % Rotamer: Outliers : 3.56 % Allowed : 13.25 % Favored : 83.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.13), residues: 3774 helix: 0.61 (0.16), residues: 1040 sheet: -0.07 (0.18), residues: 712 loop : -0.95 (0.13), residues: 2022 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP D 436 HIS 0.007 0.001 HIS B1064 PHE 0.035 0.002 PHE A 855 TYR 0.028 0.002 TYR B 495 ARG 0.004 0.001 ARG A 509 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 401 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 282 time to evaluate : 3.369 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 104 TRP cc_start: 0.5493 (m100) cc_final: 0.4825 (m100) REVERT: A 153 MET cc_start: 0.3301 (ppp) cc_final: 0.2187 (ptm) REVERT: A 177 MET cc_start: 0.2421 (tmm) cc_final: 0.0686 (tpt) REVERT: A 957 GLN cc_start: 0.7009 (tm-30) cc_final: 0.6735 (tm-30) REVERT: A 1031 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.6703 (mp0) REVERT: C 159 ASN cc_start: 0.6984 (m-40) cc_final: 0.6478 (t0) REVERT: C 474 MET cc_start: 0.1664 (mmm) cc_final: 0.1152 (tpp) REVERT: C 579 MET cc_start: 0.1634 (mmm) cc_final: 0.1353 (mmm) REVERT: D 177 MET cc_start: 0.1691 (mtp) cc_final: 0.1097 (mtp) REVERT: B 87 ASN cc_start: 0.6040 (OUTLIER) cc_final: 0.5727 (p0) REVERT: B 509 ARG cc_start: 0.3481 (mtt180) cc_final: 0.0997 (ptt180) REVERT: B 549 THR cc_start: 0.7527 (m) cc_final: 0.7294 (p) REVERT: B 918 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7880 (mp0) REVERT: B 996 LEU cc_start: 0.8633 (OUTLIER) cc_final: 0.8309 (mp) REVERT: B 1149 LYS cc_start: 0.6115 (mttt) cc_final: 0.4956 (tptt) outliers start: 119 outliers final: 84 residues processed: 383 average time/residue: 0.3551 time to fit residues: 231.3383 Evaluate side-chains 346 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 258 time to evaluate : 3.388 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 119 ILE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 805 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 968 SER Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 67 ASP Chi-restraints excluded: chain C residue 313 LYS Chi-restraints excluded: chain C residue 315 PHE Chi-restraints excluded: chain C residue 325 GLN Chi-restraints excluded: chain C residue 391 LEU Chi-restraints excluded: chain C residue 417 HIS Chi-restraints excluded: chain C residue 455 MET Chi-restraints excluded: chain C residue 535 HIS Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 601 ASN Chi-restraints excluded: chain C residue 607 SER Chi-restraints excluded: chain D residue 95 THR Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 119 ILE Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 302 THR Chi-restraints excluded: chain D residue 303 LEU Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 489 TYR Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 553 THR Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 731 MET Chi-restraints excluded: chain D residue 780 GLU Chi-restraints excluded: chain D residue 860 VAL Chi-restraints excluded: chain D residue 884 SER Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 961 THR Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1104 VAL Chi-restraints excluded: chain D residue 1105 THR Chi-restraints excluded: chain D residue 1117 THR Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 299 THR Chi-restraints excluded: chain B residue 302 THR Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 494 SER Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 556 ASN Chi-restraints excluded: chain B residue 701 VAL Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 772 VAL Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 826 VAL Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain B residue 947 LYS Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 990 GLU Chi-restraints excluded: chain B residue 996 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 378 random chunks: chunk 122 optimal weight: 9.9990 chunk 329 optimal weight: 4.9990 chunk 72 optimal weight: 1.9990 chunk 214 optimal weight: 3.9990 chunk 90 optimal weight: 3.9990 chunk 365 optimal weight: 5.9990 chunk 303 optimal weight: 9.9990 chunk 169 optimal weight: 3.9990 chunk 30 optimal weight: 6.9990 chunk 120 optimal weight: 9.9990 chunk 192 optimal weight: 0.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 703 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 895 GLN B 675 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 955 ASN ** B1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7017 moved from start: 0.7375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.066 30804 Z= 0.290 Angle : 0.604 10.238 41889 Z= 0.311 Chirality : 0.044 0.311 4671 Planarity : 0.004 0.054 5431 Dihedral : 4.533 19.709 4087 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 14.83 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.42 % Favored : 96.56 % Rotamer: Outliers : 3.56 % Allowed : 13.73 % Favored : 82.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.48 (0.13), residues: 3774 helix: 0.74 (0.16), residues: 1027 sheet: -0.02 (0.18), residues: 719 loop : -0.98 (0.13), residues: 2028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 69 HIS 0.006 0.001 HIS B1064 PHE 0.037 0.002 PHE B 55 TYR 0.025 0.002 TYR B 495 ARG 0.004 0.001 ARG A 509 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 397 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 278 time to evaluate : 3.659 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 153 MET cc_start: 0.3174 (ppp) cc_final: 0.2246 (ptm) REVERT: A 177 MET cc_start: 0.2407 (tmm) cc_final: 0.0979 (tpt) REVERT: A 318 PHE cc_start: 0.8090 (OUTLIER) cc_final: 0.7404 (p90) REVERT: A 1031 GLU cc_start: 0.7621 (OUTLIER) cc_final: 0.6685 (mp0) REVERT: C 159 ASN cc_start: 0.7283 (m-40) cc_final: 0.6703 (t0) REVERT: C 474 MET cc_start: 0.1536 (mmm) cc_final: 0.1122 (tpp) REVERT: C 579 MET cc_start: 0.1762 (mmm) cc_final: 0.1483 (mmm) REVERT: D 177 MET cc_start: 0.1814 (mtp) cc_final: 0.1209 (mtp) REVERT: D 227 VAL cc_start: 0.6944 (OUTLIER) cc_final: 0.6740 (t) REVERT: D 1041 ASP cc_start: 0.6629 (t0) cc_final: 0.6417 (t0) REVERT: B 34 ARG cc_start: 0.7168 (OUTLIER) cc_final: 0.6663 (mpt180) REVERT: B 92 PHE cc_start: 0.6592 (t80) cc_final: 0.6356 (t80) REVERT: B 233 ILE cc_start: 0.7957 (pt) cc_final: 0.7323 (mt) REVERT: B 509 ARG cc_start: 0.2785 (mtt180) cc_final: 0.0621 (ptt180) REVERT: B 549 THR cc_start: 0.7632 (m) cc_final: 0.7402 (p) REVERT: B 918 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7663 (mp0) REVERT: B 996 LEU cc_start: 0.8590 (OUTLIER) cc_final: 0.8310 (mp) REVERT: B 1142 GLN cc_start: 0.7483 (tm-30) cc_final: 0.7137 (tm-30) REVERT: B 1149 LYS cc_start: 0.6045 (mttt) cc_final: 0.4874 (tptt) outliers start: 119 outliers final: 89 residues processed: 377 average time/residue: 0.3640 time to fit residues: 232.7499 Evaluate side-chains 344 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 249 time to evaluate : 3.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 119 ILE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 642 VAL Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 805 ILE Chi-restraints excluded: chain A residue 915 VAL Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 968 SER Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain C residue 21 ILE Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 67 ASP Chi-restraints excluded: chain C residue 315 PHE Chi-restraints excluded: chain C residue 325 GLN Chi-restraints excluded: chain C residue 391 LEU Chi-restraints excluded: chain C residue 417 HIS Chi-restraints excluded: chain C residue 535 HIS Chi-restraints excluded: chain C residue 558 LEU Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 601 ASN Chi-restraints excluded: chain C residue 607 SER Chi-restraints excluded: chain D residue 50 SER Chi-restraints excluded: chain D residue 95 THR Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 227 VAL Chi-restraints excluded: chain D residue 302 THR Chi-restraints excluded: chain D residue 303 LEU Chi-restraints excluded: chain D residue 316 SER Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 489 TYR Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 701 VAL Chi-restraints excluded: chain D residue 731 MET Chi-restraints excluded: chain D residue 780 GLU Chi-restraints excluded: chain D residue 822 LEU Chi-restraints excluded: chain D residue 860 VAL Chi-restraints excluded: chain D residue 912 THR Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 961 THR Chi-restraints excluded: chain D residue 967 SER Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 1030 SER Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1105 THR Chi-restraints excluded: chain D residue 1117 THR Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain B residue 34 ARG Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 299 THR Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 556 ASN Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 664 ILE Chi-restraints excluded: chain B residue 701 VAL Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 906 PHE Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain B residue 947 LYS Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 990 GLU Chi-restraints excluded: chain B residue 996 LEU Chi-restraints excluded: chain B residue 1084 ASP Chi-restraints excluded: chain B residue 1145 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 378 random chunks: chunk 352 optimal weight: 0.9980 chunk 41 optimal weight: 8.9990 chunk 208 optimal weight: 10.0000 chunk 267 optimal weight: 3.9990 chunk 206 optimal weight: 0.9980 chunk 307 optimal weight: 6.9990 chunk 204 optimal weight: 5.9990 chunk 364 optimal weight: 0.9990 chunk 228 optimal weight: 1.9990 chunk 222 optimal weight: 6.9990 chunk 168 optimal weight: 8.9990 overall best weight: 1.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 474 GLN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 580 GLN A 703 ASN ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 66 HIS D 146 HIS ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 675 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6990 moved from start: 0.7553 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 30804 Z= 0.200 Angle : 0.563 11.228 41889 Z= 0.285 Chirality : 0.043 0.250 4671 Planarity : 0.004 0.048 5431 Dihedral : 4.319 18.863 4087 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 13.18 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.60 % Favored : 96.37 % Rotamer: Outliers : 2.99 % Allowed : 15.08 % Favored : 81.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.37 (0.13), residues: 3774 helix: 0.88 (0.16), residues: 1044 sheet: -0.01 (0.18), residues: 718 loop : -0.93 (0.13), residues: 2012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP D 436 HIS 0.003 0.001 HIS C 265 PHE 0.020 0.002 PHE C 523 TYR 0.020 0.001 TYR B 495 ARG 0.008 0.001 ARG D 765 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 392 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 292 time to evaluate : 3.334 Fit side-chains REVERT: A 104 TRP cc_start: 0.5506 (m100) cc_final: 0.4756 (m100) REVERT: A 153 MET cc_start: 0.3449 (ppp) cc_final: 0.2415 (ptm) REVERT: A 177 MET cc_start: 0.2277 (tmm) cc_final: 0.0858 (tpt) REVERT: A 804 GLN cc_start: 0.7469 (mm-40) cc_final: 0.7102 (mm-40) REVERT: A 935 GLN cc_start: 0.6280 (mt0) cc_final: 0.5861 (mt0) REVERT: A 1031 GLU cc_start: 0.7487 (OUTLIER) cc_final: 0.6620 (mp0) REVERT: C 159 ASN cc_start: 0.7138 (m-40) cc_final: 0.6692 (t0) REVERT: C 474 MET cc_start: 0.1558 (mmm) cc_final: 0.1194 (tpp) REVERT: C 579 MET cc_start: 0.1640 (mmm) cc_final: 0.1416 (mmm) REVERT: D 980 ILE cc_start: 0.8188 (mm) cc_final: 0.7748 (tt) REVERT: B 34 ARG cc_start: 0.7087 (OUTLIER) cc_final: 0.6602 (mpt180) REVERT: B 92 PHE cc_start: 0.6418 (t80) cc_final: 0.6147 (t80) REVERT: B 233 ILE cc_start: 0.7925 (pt) cc_final: 0.7308 (mt) REVERT: B 509 ARG cc_start: 0.3348 (mtt180) cc_final: 0.0971 (ptt180) REVERT: B 549 THR cc_start: 0.7585 (m) cc_final: 0.7375 (p) REVERT: B 697 MET cc_start: 0.8120 (tpp) cc_final: 0.7852 (tpt) REVERT: B 918 GLU cc_start: 0.8102 (OUTLIER) cc_final: 0.7739 (mp0) REVERT: B 1142 GLN cc_start: 0.7429 (tm-30) cc_final: 0.7064 (tm-30) REVERT: B 1149 LYS cc_start: 0.6042 (mttt) cc_final: 0.4923 (tptt) outliers start: 100 outliers final: 78 residues processed: 368 average time/residue: 0.3748 time to fit residues: 230.6498 Evaluate side-chains 348 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 267 time to evaluate : 3.151 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 119 ILE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 642 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 915 VAL Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 968 SER Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain C residue 21 ILE Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 67 ASP Chi-restraints excluded: chain C residue 315 PHE Chi-restraints excluded: chain C residue 391 LEU Chi-restraints excluded: chain C residue 535 HIS Chi-restraints excluded: chain C residue 558 LEU Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 601 ASN Chi-restraints excluded: chain C residue 607 SER Chi-restraints excluded: chain D residue 50 SER Chi-restraints excluded: chain D residue 95 THR Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 303 LEU Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 489 TYR Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 644 GLN Chi-restraints excluded: chain D residue 701 VAL Chi-restraints excluded: chain D residue 731 MET Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 780 GLU Chi-restraints excluded: chain D residue 822 LEU Chi-restraints excluded: chain D residue 860 VAL Chi-restraints excluded: chain D residue 884 SER Chi-restraints excluded: chain D residue 985 ASP Chi-restraints excluded: chain D residue 1030 SER Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain B residue 34 ARG Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 299 THR Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 494 SER Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 556 ASN Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 663 ASP Chi-restraints excluded: chain B residue 664 ILE Chi-restraints excluded: chain B residue 701 VAL Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 906 PHE Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain B residue 947 LYS Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1145 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 378 random chunks: chunk 225 optimal weight: 3.9990 chunk 145 optimal weight: 20.0000 chunk 217 optimal weight: 7.9990 chunk 109 optimal weight: 5.9990 chunk 71 optimal weight: 6.9990 chunk 70 optimal weight: 3.9990 chunk 231 optimal weight: 3.9990 chunk 248 optimal weight: 2.9990 chunk 180 optimal weight: 4.9990 chunk 33 optimal weight: 0.8980 chunk 286 optimal weight: 9.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 703 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 901 GLN C 34 HIS ** C 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 448 ASN D 450 ASN B 49 HIS ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7072 moved from start: 0.8021 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 30804 Z= 0.310 Angle : 0.633 11.474 41889 Z= 0.326 Chirality : 0.045 0.235 4671 Planarity : 0.004 0.101 5431 Dihedral : 4.605 19.927 4087 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 16.10 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.32 % Favored : 95.65 % Rotamer: Outliers : 3.68 % Allowed : 14.87 % Favored : 81.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.13), residues: 3774 helix: 0.77 (0.16), residues: 1050 sheet: -0.12 (0.19), residues: 714 loop : -1.01 (0.13), residues: 2010 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP C 69 HIS 0.008 0.001 HIS B 49 PHE 0.024 0.002 PHE D 192 TYR 0.022 0.002 TYR A 904 ARG 0.008 0.001 ARG D 765 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 393 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 270 time to evaluate : 3.600 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 104 TRP cc_start: 0.5539 (m100) cc_final: 0.4748 (m100) REVERT: A 153 MET cc_start: 0.3236 (ppp) cc_final: 0.2494 (ptm) REVERT: A 177 MET cc_start: 0.2189 (tmm) cc_final: 0.1188 (tpt) REVERT: A 935 GLN cc_start: 0.6262 (mt0) cc_final: 0.5711 (mt0) REVERT: A 1031 GLU cc_start: 0.7550 (OUTLIER) cc_final: 0.6644 (mp0) REVERT: C 82 MET cc_start: 0.3759 (tmm) cc_final: 0.3035 (ptt) REVERT: C 159 ASN cc_start: 0.6981 (m-40) cc_final: 0.6550 (t0) REVERT: C 474 MET cc_start: 0.1872 (mmm) cc_final: 0.1191 (tpp) REVERT: C 579 MET cc_start: 0.2311 (mmm) cc_final: 0.2080 (mmm) REVERT: B 34 ARG cc_start: 0.7178 (OUTLIER) cc_final: 0.6654 (mpt180) REVERT: B 233 ILE cc_start: 0.7897 (pt) cc_final: 0.7324 (mt) REVERT: B 509 ARG cc_start: 0.3123 (mtt180) cc_final: 0.0765 (ptt180) REVERT: B 549 THR cc_start: 0.7684 (m) cc_final: 0.7474 (p) REVERT: B 918 GLU cc_start: 0.8115 (OUTLIER) cc_final: 0.7622 (mp0) REVERT: B 1142 GLN cc_start: 0.7440 (tm-30) cc_final: 0.7109 (tm-30) REVERT: B 1149 LYS cc_start: 0.5879 (mttt) cc_final: 0.4727 (tptt) outliers start: 123 outliers final: 102 residues processed: 369 average time/residue: 0.3535 time to fit residues: 221.2439 Evaluate side-chains 360 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 255 time to evaluate : 3.342 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 119 ILE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 642 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 882 ILE Chi-restraints excluded: chain A residue 915 VAL Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 968 SER Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 67 ASP Chi-restraints excluded: chain C residue 315 PHE Chi-restraints excluded: chain C residue 325 GLN Chi-restraints excluded: chain C residue 391 LEU Chi-restraints excluded: chain C residue 417 HIS Chi-restraints excluded: chain C residue 558 LEU Chi-restraints excluded: chain C residue 601 ASN Chi-restraints excluded: chain C residue 607 SER Chi-restraints excluded: chain D residue 50 SER Chi-restraints excluded: chain D residue 95 THR Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 302 THR Chi-restraints excluded: chain D residue 303 LEU Chi-restraints excluded: chain D residue 316 SER Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 489 TYR Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 701 VAL Chi-restraints excluded: chain D residue 731 MET Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 780 GLU Chi-restraints excluded: chain D residue 822 LEU Chi-restraints excluded: chain D residue 860 VAL Chi-restraints excluded: chain D residue 884 SER Chi-restraints excluded: chain D residue 912 THR Chi-restraints excluded: chain D residue 961 THR Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 967 SER Chi-restraints excluded: chain D residue 973 ILE Chi-restraints excluded: chain D residue 976 VAL Chi-restraints excluded: chain D residue 985 ASP Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1030 SER Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1105 THR Chi-restraints excluded: chain D residue 1117 THR Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain B residue 34 ARG Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 299 THR Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 315 THR Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 556 ASN Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 664 ILE Chi-restraints excluded: chain B residue 701 VAL Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 772 VAL Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 906 PHE Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain B residue 947 LYS Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1084 ASP Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1145 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 378 random chunks: chunk 331 optimal weight: 6.9990 chunk 349 optimal weight: 0.6980 chunk 318 optimal weight: 4.9990 chunk 339 optimal weight: 0.8980 chunk 348 optimal weight: 5.9990 chunk 204 optimal weight: 9.9990 chunk 147 optimal weight: 0.1980 chunk 266 optimal weight: 0.8980 chunk 104 optimal weight: 7.9990 chunk 306 optimal weight: 6.9990 chunk 321 optimal weight: 0.8980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 63 ASN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 540 HIS D 148 ASN D 218 GLN D 239 GLN D 448 ASN D 450 ASN B 856 ASN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1083 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6959 moved from start: 0.7962 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.055 30804 Z= 0.151 Angle : 0.571 16.203 41889 Z= 0.289 Chirality : 0.043 0.233 4671 Planarity : 0.004 0.085 5431 Dihedral : 4.231 18.726 4087 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 12.47 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.23 % Favored : 96.74 % Rotamer: Outliers : 2.42 % Allowed : 16.24 % Favored : 81.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.29 (0.13), residues: 3774 helix: 1.03 (0.16), residues: 1053 sheet: 0.03 (0.19), residues: 686 loop : -0.92 (0.13), residues: 2035 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 64 HIS 0.003 0.001 HIS D1159 PHE 0.025 0.001 PHE C 523 TYR 0.020 0.001 TYR A 495 ARG 0.007 0.000 ARG C 582 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 383 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 302 time to evaluate : 2.698 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 104 TRP cc_start: 0.5544 (m100) cc_final: 0.4820 (m100) REVERT: A 153 MET cc_start: 0.3215 (ppp) cc_final: 0.2353 (ptt) REVERT: A 177 MET cc_start: 0.2164 (tmm) cc_final: 0.0941 (tpt) REVERT: A 900 MET cc_start: 0.7714 (mtm) cc_final: 0.7436 (mtm) REVERT: A 1031 GLU cc_start: 0.7463 (OUTLIER) cc_final: 0.6639 (mp0) REVERT: C 82 MET cc_start: 0.3569 (tmm) cc_final: 0.2983 (ptt) REVERT: C 159 ASN cc_start: 0.6901 (m-40) cc_final: 0.6541 (t0) REVERT: C 455 MET cc_start: -0.1607 (ppp) cc_final: -0.3183 (ptm) REVERT: C 474 MET cc_start: 0.2096 (mmm) cc_final: 0.1283 (tpp) REVERT: C 510 TYR cc_start: 0.3645 (OUTLIER) cc_final: 0.2479 (m-80) REVERT: D 980 ILE cc_start: 0.8129 (mm) cc_final: 0.7737 (tt) REVERT: D 1041 ASP cc_start: 0.6613 (t0) cc_final: 0.6405 (t0) REVERT: B 34 ARG cc_start: 0.6974 (OUTLIER) cc_final: 0.6474 (mpt180) REVERT: B 92 PHE cc_start: 0.6423 (t80) cc_final: 0.6155 (t80) REVERT: B 233 ILE cc_start: 0.7924 (pt) cc_final: 0.7258 (mt) REVERT: B 509 ARG cc_start: 0.3810 (mtt180) cc_final: 0.1413 (ptt180) REVERT: B 549 THR cc_start: 0.7571 (m) cc_final: 0.7332 (p) REVERT: B 697 MET cc_start: 0.8016 (tpp) cc_final: 0.7795 (tpt) REVERT: B 823 PHE cc_start: 0.7213 (t80) cc_final: 0.6960 (t80) REVERT: B 918 GLU cc_start: 0.8119 (OUTLIER) cc_final: 0.7770 (mp0) REVERT: B 1142 GLN cc_start: 0.7382 (tm-30) cc_final: 0.7022 (tm-30) REVERT: B 1149 LYS cc_start: 0.5980 (mttt) cc_final: 0.4890 (tptt) outliers start: 81 outliers final: 65 residues processed: 362 average time/residue: 0.3506 time to fit residues: 214.7405 Evaluate side-chains 344 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 275 time to evaluate : 3.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 119 ILE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 562 PHE Chi-restraints excluded: chain A residue 642 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 67 ASP Chi-restraints excluded: chain C residue 510 TYR Chi-restraints excluded: chain C residue 535 HIS Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 601 ASN Chi-restraints excluded: chain D residue 50 SER Chi-restraints excluded: chain D residue 95 THR Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 303 LEU Chi-restraints excluded: chain D residue 316 SER Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 489 TYR Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 701 VAL Chi-restraints excluded: chain D residue 731 MET Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 780 GLU Chi-restraints excluded: chain D residue 822 LEU Chi-restraints excluded: chain D residue 884 SER Chi-restraints excluded: chain D residue 976 VAL Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain B residue 34 ARG Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 299 THR Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 556 ASN Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 906 PHE Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1037 SER Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1145 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 378 random chunks: chunk 338 optimal weight: 6.9990 chunk 222 optimal weight: 9.9990 chunk 359 optimal weight: 2.9990 chunk 219 optimal weight: 0.9990 chunk 170 optimal weight: 5.9990 chunk 249 optimal weight: 0.8980 chunk 376 optimal weight: 0.7980 chunk 346 optimal weight: 7.9990 chunk 299 optimal weight: 0.9990 chunk 31 optimal weight: 8.9990 chunk 231 optimal weight: 1.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 613 GLN A1005 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 762 GLN B 856 ASN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6974 moved from start: 0.8063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 30804 Z= 0.168 Angle : 0.577 15.116 41889 Z= 0.291 Chirality : 0.043 0.201 4671 Planarity : 0.004 0.077 5431 Dihedral : 4.156 26.929 4087 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 12.81 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.52 % Favored : 96.45 % Rotamer: Outliers : 2.15 % Allowed : 16.99 % Favored : 80.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.13), residues: 3774 helix: 1.05 (0.16), residues: 1052 sheet: -0.02 (0.19), residues: 715 loop : -0.83 (0.13), residues: 2007 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP D 436 HIS 0.004 0.001 HIS C 265 PHE 0.024 0.001 PHE B 497 TYR 0.020 0.001 TYR B 495 ARG 0.006 0.000 ARG D 765 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7548 Ramachandran restraints generated. 3774 Oldfield, 0 Emsley, 3774 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 346 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 274 time to evaluate : 3.466 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 104 TRP cc_start: 0.5468 (m100) cc_final: 0.4719 (m100) REVERT: A 153 MET cc_start: 0.3333 (ppp) cc_final: 0.2587 (ptt) REVERT: A 177 MET cc_start: 0.2099 (tmm) cc_final: 0.0803 (tpt) REVERT: A 697 MET cc_start: 0.8258 (tpt) cc_final: 0.7997 (tpt) REVERT: A 900 MET cc_start: 0.7830 (mtm) cc_final: 0.7460 (mtm) REVERT: A 1031 GLU cc_start: 0.7387 (OUTLIER) cc_final: 0.6619 (mp0) REVERT: C 159 ASN cc_start: 0.6904 (m-40) cc_final: 0.6550 (t0) REVERT: C 455 MET cc_start: -0.1685 (ppp) cc_final: -0.2895 (ptm) REVERT: C 474 MET cc_start: 0.2238 (mmm) cc_final: 0.1483 (tpp) REVERT: C 510 TYR cc_start: 0.3601 (OUTLIER) cc_final: 0.2470 (m-80) REVERT: D 980 ILE cc_start: 0.8344 (mm) cc_final: 0.7906 (tt) REVERT: B 34 ARG cc_start: 0.7002 (OUTLIER) cc_final: 0.6519 (mpt180) REVERT: B 92 PHE cc_start: 0.6481 (t80) cc_final: 0.6184 (t80) REVERT: B 233 ILE cc_start: 0.7940 (pt) cc_final: 0.7320 (mt) REVERT: B 509 ARG cc_start: 0.3709 (mtt180) cc_final: 0.1340 (ptt180) REVERT: B 823 PHE cc_start: 0.7167 (t80) cc_final: 0.6954 (t80) REVERT: B 918 GLU cc_start: 0.8111 (OUTLIER) cc_final: 0.7786 (mp0) REVERT: B 1142 GLN cc_start: 0.7363 (tm-30) cc_final: 0.7028 (tm-30) REVERT: B 1149 LYS cc_start: 0.6001 (mttt) cc_final: 0.4911 (tptt) outliers start: 72 outliers final: 63 residues processed: 325 average time/residue: 0.3748 time to fit residues: 206.6826 Evaluate side-chains 333 residues out of total 3343 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 266 time to evaluate : 3.268 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 119 ILE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 562 PHE Chi-restraints excluded: chain A residue 613 GLN Chi-restraints excluded: chain A residue 642 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 59 VAL Chi-restraints excluded: chain C residue 67 ASP Chi-restraints excluded: chain C residue 510 TYR Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 601 ASN Chi-restraints excluded: chain D residue 95 THR Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 177 MET Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 303 LEU Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 489 TYR Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 701 VAL Chi-restraints excluded: chain D residue 731 MET Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 780 GLU Chi-restraints excluded: chain D residue 822 LEU Chi-restraints excluded: chain D residue 884 SER Chi-restraints excluded: chain D residue 976 VAL Chi-restraints excluded: chain D residue 1030 SER Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain B residue 34 ARG Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 299 THR Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 556 ASN Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 906 PHE Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1037 SER Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1145 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 378 random chunks: chunk 183 optimal weight: 7.9990 chunk 238 optimal weight: 2.9990 chunk 319 optimal weight: 3.9990 chunk 91 optimal weight: 5.9990 chunk 276 optimal weight: 0.0980 chunk 44 optimal weight: 6.9990 chunk 83 optimal weight: 3.9990 chunk 300 optimal weight: 1.9990 chunk 125 optimal weight: 20.0000 chunk 308 optimal weight: 7.9990 chunk 38 optimal weight: 8.9990 overall best weight: 2.6188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 207 HIS ** B 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1083 HIS ** 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 = 0.4271 r_free = 0.4271 target = 0.132066 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3682 r_free = 0.3682 target = 0.101127 restraints weight = 108363.143| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.103306 restraints weight = 54877.909| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.103979 restraints weight = 34001.247| |-----------------------------------------------------------------------------| r_work (final): 0.3718 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7340 moved from start: 0.8313 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 30804 Z= 0.264 Angle : 0.623 13.980 41889 Z= 0.317 Chirality : 0.044 0.207 4671 Planarity : 0.004 0.064 5431 Dihedral : 4.360 26.398 4087 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 15.29 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.77 % Favored : 95.20 % Rotamer: Outliers : 2.24 % Allowed : 16.87 % Favored : 80.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.13), residues: 3774 helix: 1.01 (0.16), residues: 1053 sheet: -0.11 (0.19), residues: 705 loop : -0.90 (0.13), residues: 2016 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP D 436 HIS 0.005 0.001 HIS B1064 PHE 0.046 0.002 PHE B 497 TYR 0.025 0.002 TYR B 495 ARG 0.006 0.001 ARG B 102 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6510.84 seconds wall clock time: 118 minutes 24.16 seconds (7104.16 seconds total)